lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)CCCC1(C)C=Cc2c(O)c3c(c(CCC(C)C)c2O1)OC12C(CC4CC1C(C)(C)OC2(CCC(C)C(=O)O)C4O)C3=O
InChIKey: ZZGVJHSBRGZEML-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 638.84, ALogP 7.35, HBA 7, HBD 3, PSA 122.52, QED 0.23
Compound (SMILES): CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIKey: DSKIOWHQLUWFLG-SPIKMXEPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 373.95, ALogP 4.58, HBA 4, HBD 0, PSA 9.72, QED 0.78
Compound (SMILES): Cc1cc(N2CCN(C)CC2)nc2ccc(NC(=O)Nc3ccccc3Br)cc12
InChIKey: QATHEGMSIGERSI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 454.37, ALogP 4.7, HBA 4, HBD 2, PSA 60.5, QED 0.6
Compound (SMILES): CC12C=C(/C=C/CCc3ccco3)C(C)(C1)C(CCc1ccco1)CC2=O
InChIKey: HSYVZZKTEPXIFY-XVNBXDOJSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 364.49, ALogP 5.93, HBA 3, HBD 0, PSA 43.35, QED 0.61
Compound (SMILES): O=C(CCN1C(=O)/C(=C/c2ccco2)SC1=S)Nc1ccc(O)cc1C(=O)O
InChIKey: KBSAJKJWCIAYFW-ZROIWOOFSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 418.45, ALogP 2.91, HBA 7, HBD 3, PSA 120.08, QED 0.37
Compound (SMILES): CS(=O)(=O)O.CSc1ccc2c(c1)[C@H](N1CCN(C)CC1)Cc1ccccc1S2
InChIKey: CZMDZGZYKOGLJY-GMUIIQOCSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 356.56, ALogP 4.4, HBA 4, HBD 0, PSA 6.48, QED 0.74
Compound (SMILES): COc1cccc(-c2cc(NCc3ccc(OC)cc3OC)ncn2)c1
InChIKey: RFKPNWRWMOIEHN-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 351.41, ALogP 3.78, HBA 6, HBD 1, PSA 65.5, QED 0.7
Compound (SMILES): C[C@@H](C(=O)Nc1ccc2ccccc2c1)[C@@H]1C[C@@]1(C)[C@@H](NC(=O)c1ccncc1Cl)c1ccccc1
InChIKey: RBLSPJIITGPIBA-MRHDKWQNSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 498.03, ALogP 6.66, HBA 3, HBD 2, PSA 71.09, QED 0.3
Compound (SMILES): COC(=O)CS(=O)(=O)c1nc2ccccc2nc1N1CCCCC1
InChIKey: VMNJWMKLVKJULM-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 349.41, ALogP 1.57, HBA 7, HBD 0, PSA 89.46, QED 0.77
Compound (SMILES): CC1=NN(C(N)=S)C(=O)C1N=Nc1cccc([N+](=O)[O-])c1
InChIKey: XEPSQOAITPBERB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 306.31, ALogP 1.51, HBA 7, HBD 1, PSA 126.55, QED 0.39
Compound (SMILES): C#C[C@]1(OC(C)=O)CCC2C3CCC4=CC(=O)CCC4C3CC[C@]21C
InChIKey: IMONTRJLAWHYGT-WYEULPFDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 340.46, ALogP 4.06, HBA 3, HBD 0, PSA 43.37, QED 0.53
Compound (SMILES): COc1cc(NC(=O)c2noc3c2CC(C(C)(C)C)CC3)cc(OC)c1OC
InChIKey: XRBJNXCMRTYYAF-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 388.46, ALogP 4.1, HBA 6, HBD 1, PSA 82.82, QED 0.83
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc3[nH]c4c(c3c2)CCCCC4)cc1
InChIKey: UGOLHUCQYDXTIW-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 370.47, ALogP 4.25, HBA 3, HBD 2, PSA 71.19, QED 0.67
Compound (SMILES): COc1cc(Cl)c(C)cc1Nc1c2c(nc3ccccc13)CCC2
InChIKey: JOFBFAFKDRSJFC-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 338.84, ALogP 5.44, HBA 3, HBD 1, PSA 34.15, QED 0.69
Compound (SMILES): C[C@@]12C(=O)OC(=O)[C@@]1(C)[C@@H]1CC[C@@H]2O1
InChIKey: DHZBEENLJMYSHQ-DWAQLAQLSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 196.2, ALogP 0.64, HBA 4, HBD 0, PSA 52.6, QED 0.42
Compound (SMILES): Cc1cc(C)cc(OCC(=O)Nc2cccc(-c3nc4ccccc4[nH]3)c2)c1
InChIKey: XKOMVHIBYWCJBV-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 371.44, ALogP 4.86, HBA 3, HBD 2, PSA 67.01, QED 0.53
Compound (SMILES): CN1N=C(N)c2cn([C@@H]3O[C@H](CO)C(O)[C@@H]3O)c3ncnc1c23
InChIKey: HOGVTUZUJGHKPL-XVCUJNKASA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 320.31, ALogP -1.89, HBA 10, HBD 4, PSA 142.25, QED 0.5
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)c2cnn(-c3cccc(Cl)c3)c2C2CCN(C(=O)OC(C)(C)C)CC2)CC1
InChIKey: CMRZPEQDXOUDCW-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 637.23, ALogP 5.59, HBA 8, HBD 1, PSA 92.17, QED 0.31
Compound (SMILES): O=C(c1cnccn1)N1CCC2(CC1)CCN(C(c1ccccc1)c1ccccc1)CC2
InChIKey: KWCDFJGEARCYQM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 426.56, ALogP 4.58, HBA 4, HBD 0, PSA 49.33, QED 0.61
Compound (SMILES): Cn1cc(-c2nc3cnc(N4CCNCC4)nc3n(Cc3ccc(F)cc3)c2=O)c2ccccc21
InChIKey: ZDBOBSHBHACDMW-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 469.52, ALogP 2.94, HBA 8, HBD 1, PSA 80.87, QED 0.44
Compound (SMILES): COC(=O)c1ccc(C(/C=C/[C@@H](C)C(=O)NCCc2c[nH]c3ccccc23)NC(=O)OCc2ccccc2)cc1
InChIKey: GLEYMPIGRRGOLE-YGVMPESHSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 539.63, ALogP 5.47, HBA 5, HBD 3, PSA 109.52, QED 0.17
Compound (SMILES): O=S(=O)(N[C@H]1C[C@H](NS(=O)(=O)OCC(Cl)(Cl)Cl)c2ccccc21)OCC(Cl)(Cl)Cl
InChIKey: DMVIDSQNQSPTEC-QWRGUYRKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 571.12, ALogP 3.61, HBA 6, HBD 2, PSA 110.8, QED 0.46
Compound (SMILES): O=C(O)c1cc(O)c2c(c1)[C@H]([C@H]1c3cc(C(=O)O)cc(O)c3C(=O)c3c(O[C@@H]4OC(CO)C(O)C(O)C4O)cccc31)c1cccc(O[C@@H]3OC(CO)C(O)C(O)C3O)c1C2=O
InChIKey: IPQVTOJGNYVQEO-FGFUYMSQSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 862.75, ALogP -1.1, HBA 18, HBD 12, PSA 347.96, QED 0.1
Compound (SMILES): CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)C12)C3(C)C
InChIKey: TYLVGQKNNUHXIP-KWHFJPKGSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 811.88, ALogP 3.16, HBA 13, HBD 5, PSA 215.22, QED 0.12
Compound (SMILES): CCOc1ccc(NC(=O)CSc2oc(-c3cccs3)nc2S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: XFRPFRQSIKHEFE-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 514.65, ALogP 5.67, HBA 8, HBD 1, PSA 98.5, QED 0.29
Compound (SMILES): C[C@@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@]43C)[C@H]1CC[C@@H]2c1csc(N)n1.O=S(=O)(O)c1ccc(Br)cc1
InChIKey: RZIOOCVUORSHLI-PMUDOAHYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 623.64
Compound (SMILES): COc1ccc(C2c3c(-c4ccc(F)cc4)n[nH]c3C(=O)N2c2ccccc2)cc1OC
InChIKey: ROTCUWUVLDPCSI-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 429.45, ALogP 4.98, HBA 4, HBD 1, PSA 67.45, QED 0.49
Compound (SMILES): COCCn1c(=O)c(-c2ccc(Cl)cc2)nc2cnc(N(C)C)nc21
InChIKey: WMHTVROGZUFDFN-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 359.82, ALogP 2.22, HBA 7, HBD 0, PSA 73.14, QED 0.7
Compound (SMILES): CS(=O)(=O)c1oc(-c2ccc(F)cc2)nc1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: GUECXAZLVZPOON-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 415.85, ALogP 3.37, HBA 6, HBD 0, PSA 94.31, QED 0.65
Compound (SMILES): COc1ccc(Oc2ncc3nc(C)c(=O)n(-c4ccccc4)c3n2)cc1
InChIKey: APUQGKCCDCEZBY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 360.37, ALogP 3.29, HBA 7, HBD 0, PSA 79.13, QED 0.56
Compound (SMILES): COc1ccc2c(c1OC)C(Cc1ccccc1)N1CCc3cc4c(cc3C1=C2)OCO4
InChIKey: NCGZRLGSEHVTTI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 427.5, ALogP 5.09, HBA 5, HBD 0, PSA 40.16, QED 0.58
Compound (SMILES): CS(=O)(=O)c1ccc(Cn2c3c(c4cc(F)cc(F)c42)CCC[C@H]3CC(=O)O)cc1
InChIKey: GMJWAIMJHBTYPD-AWEZNQCLSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 433.48, ALogP 4.27, HBA 4, HBD 1, PSA 76.37, QED 0.65
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(N3CCOCC3)c(C(F)(F)F)c2)cc1OC
InChIKey: TXFQCIUBJTZGNL-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 410.39, ALogP 3.81, HBA 5, HBD 1, PSA 60.03, QED 0.81
Compound (SMILES): Cc1ccc(C)n1-c1c(C(=O)NCCCN2CCN(c3ccc(F)cc3)CC2)sc2ncccc12
InChIKey: BBGONTZCRHBARF-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 491.64, ALogP 4.79, HBA 6, HBD 1, PSA 53.4, QED 0.38
Compound (SMILES): Cc1ccc(C(=O)N/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=O)NCCCN(C)C)cc1
InChIKey: AAVOXWIZJYSGEP-XLNRJJMWSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 3276 nM (pChEMBL 5.489999771118164)
Descriptors: MW 476.53, ALogP 4, HBA 6, HBD 2, PSA 117.72, QED 0.2
Compound (SMILES): CCOc1ccccc1NC(=O)c1ccc2c(Cl)c3c(nc2c1)CCC3
InChIKey: MBBFDWQSSZKYDT-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 366.85, ALogP 5.03, HBA 3, HBD 1, PSA 51.22, QED 0.7
Compound (SMILES): CN(C)c1ncc2nc(-c3ccccc3)c(=O)n(C)c2n1
InChIKey: HYPYLKLTPWOZSM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 281.32, ALogP 1.46, HBA 6, HBD 0, PSA 63.91, QED 0.71
Compound (SMILES): CC(C)NC(=O)N1CCCC2(CCN(C(=O)c3cccc(F)c3)CC2)C1
InChIKey: KFTGFTBOBKIXND-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 361.46, ALogP 3.26, HBA 2, HBD 1, PSA 52.65, QED 0.88
Compound (SMILES): COc1ccc(CNc2ccnc(-c3cccc(C#N)c3)n2)c(OC)c1
InChIKey: ZCBRGCWZOCBUAH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 346.39, ALogP 3.64, HBA 6, HBD 1, PSA 80.06, QED 0.73
Compound (SMILES): CCc1ccc(CNC(=O)c2cc3c(s2)-c2ccccc2OC3)cc1
InChIKey: HGECKUHNHZAFKU-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 349.46, ALogP 4.8, HBA 3, HBD 1, PSA 38.33, QED 0.73
Compound (SMILES): COCCn1c(=O)c(-c2cccs2)nc2cncnc21
InChIKey: VWUHZZSWHPALHZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 288.33, ALogP 1.56, HBA 7, HBD 0, PSA 69.9, QED 0.73
Compound (SMILES): CCOc1ccc(C(=O)NCCc2csc(-c3cccnc3)n2)cc1
InChIKey: UQYCAAUIDJZXTR-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 353.45, ALogP 3.58, HBA 5, HBD 1, PSA 64.11, QED 0.71
Compound (SMILES): CCc1ccccc1Nc1nn2c(=O)c3ccc(C(=O)NCCC4=CCCCC4)cc3nc2s1
InChIKey: USCPCOCDSFDLMJ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 473.6, ALogP 5.23, HBA 7, HBD 2, PSA 88.39, QED 0.36
Compound (SMILES): O=C(/C=C\c1ccc(O)c(O)c1)O[C@@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIKey: DOUMFZQKYFQNTF-UYZDIKGJSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 360.32, ALogP 1.76, HBA 7, HBD 5, PSA 144.52, QED 0.3
Compound (SMILES): Cn1cc(-c2nc3cncnc3n(Cc3ccccc3Cl)c2=O)c2ccccc21
InChIKey: YKQQODPXVLDDKA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 401.86, ALogP 4.05, HBA 6, HBD 0, PSA 65.6, QED 0.46
Compound (SMILES): NC(=O)C1CCN(c2nc(-c3ccc4ccccc4c3)cs2)CC1
InChIKey: PLMCSYVJANZMEO-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Enhancers of SMN2 Splice Variant Expression for Probe SAR. (Class of assay: confirmatory) [Related pubchem assays: 1733, 1474, 1739, 1458, 1740 ]
Measurement: Potency = 4873.3 nM (pChEMBL 5.309999942779541)
Descriptors: MW 337.45, ALogP 3.67, HBA 4, HBD 1, PSA 59.22, QED 0.79
Compound (SMILES): Fc1ccc([C@@H]2Nc3ccccc3[C@@H]3C=CC[C@@H]32)cc1
InChIKey: CUZKSHUSJWGIED-ZVZYQTTQSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 265.33, ALogP 4.65, HBA 1, HBD 1, PSA 12.03, QED 0.74
Compound (SMILES): CC(=O)N1CCc2c(sc3c2c(=O)n(CCc2ccccc2)c(=O)n3Cc2cccc(C)c2)C1
InChIKey: BUGLKZHLYSNTQA-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 473.6, ALogP 3.73, HBA 6, HBD 0, PSA 64.31, QED 0.44
Compound (SMILES): CCNc1ncc2nc(-c3cc(F)cc(F)c3)c(=O)n(CCC#N)c2n1
InChIKey: QYCPVRNJNGVZAM-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 356.34, ALogP 2.48, HBA 7, HBD 1, PSA 96.49, QED 0.75
Compound (SMILES): C[C@H]1C(c2ccccc2)=NN(c2ccccc2)[C@@H]1CO
InChIKey: MXWJNACYBOPHIO-CZUORRHYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 266.34, ALogP 2.91, HBA 3, HBD 1, PSA 35.83, QED 0.93
Compound (SMILES): CN1CCCC2(CCN(C(=O)c3cnccn3)CC2)C1
InChIKey: CJLXZESQLDDTQG-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 274.37, ALogP 1.42, HBA 4, HBD 0, PSA 49.33, QED 0.78
Compound (SMILES): Oc1cc(NCCN2CCOCC2)cc2cccnc12
InChIKey: AAZBXNHACLFGTK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) [Related pubchem assays: 2147 (qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E)), 2421 (Probe Summary for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E))]
Measurement: Potency = 18211.8 nM (pChEMBL 4.739999771118164)
Descriptors: MW 273.34, ALogP 1.68, HBA 5, HBD 2, PSA 57.62, QED 0.89
Compound (SMILES): N#CCCn1c(=O)c(-c2ccccc2)nc2cnc(Nc3ccccc3)nc21
InChIKey: NLYKRKULOOCHGT-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 368.4, ALogP 3.51, HBA 7, HBD 1, PSA 96.49, QED 0.58
Compound (SMILES): CCN(CC)CCOC(=O)c1ccc(NC(=O)c2cc3c(s2)-c2ccccc2OC3)cc1
InChIKey: MKVVCCLWFPHCKS-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 450.56, ALogP 5.06, HBA 6, HBD 1, PSA 67.87, QED 0.49
Compound (SMILES): CCc1ccc(NC(=O)Nc2ccccc2OCc2cc(=O)n3ccccc3n2)cc1
InChIKey: IZADHDQIPMDBRK-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 414.47, ALogP 4.48, HBA 5, HBD 2, PSA 84.73, QED 0.49
Compound (SMILES): CCN(CC)C(=O)N[C@H]1C[C@H]2c3cccc4[nH]cc(c34)C[C@@H]2N(C)C1
InChIKey: JOAHPSVPXZTVEP-ZVZYQTTQSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 340.47, ALogP 2.93, HBA 2, HBD 2, PSA 51.37, QED 0.9
Compound (SMILES): Cl.Cl.O=S(=O)(NCCNC/C=C/c1ccc(Br)cc1)c1cccc2cnccc12
InChIKey: GELOGQJVGPIKAM-WTVBWJGASA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Binding affinity to ROCK2 by fluorescence polarization assay
Measurement: Kd = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 446.37, ALogP 3.58, HBA 4, HBD 2, PSA 71.09, QED 0.52
Compound (SMILES): COC(=O)[C@](C)(N)Cc1ccc(O)cc1
InChIKey: WYJJUDJUEGRXHZ-LLVKDONJSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 209.25, ALogP 0.83, HBA 4, HBD 2, PSA 72.55, QED 0.72
Compound (SMILES): COc1ccc(-c2nc3sc(CCNC(=O)c4ccco4)c(C)n3n2)cc1
InChIKey: OJJJKJJTLREBFV-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 382.45, ALogP 3.34, HBA 7, HBD 1, PSA 81.66, QED 0.55
Compound (SMILES): Cc1cccc(C2=NN(c3ccccc3)[C@H](CO)[C@H]2c2ccc(Cl)cc2)c1
InChIKey: HCFGGBIHMYOYMK-FGZHOGPDSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 376.89, ALogP 5.02, HBA 3, HBD 1, PSA 35.83, QED 0.69
Compound (SMILES): COc1cccc(-c2cc(NCCc3c[nH]c4ccc(OC)cc34)ncn2)c1
InChIKey: QRJBXWYXNWSUGD-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 374.44, ALogP 4.3, HBA 5, HBD 2, PSA 72.06, QED 0.5
Compound (SMILES): Cc1cccn2c(=O)c3cc(C#N)c(=O)n(-c4nnc(SCc5ccc(Cl)cc5)s4)c3nc12
InChIKey: DZXIUAQDOCSERG-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 492.97, ALogP 3.98, HBA 10, HBD 0, PSA 105.94, QED 0.28
Compound (SMILES): CCCC[P+](CCCC)(CCCC)Cc1ccc(NC(=O)[C@@H](Cc2ccc3ccccc3c2)N/C(=N\C2CCCCC2)NC2CCCCC2)cc1.Cl.[Cl-]
InChIKey: YYJGBEZPVOUBMJ-VPKVOEIUSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 712.04, ALogP 11.51, HBA 2, HBD 3, PSA 65.52, QED 0.07
Compound (SMILES): COc1cc(-c2nc3ccc(Cl)cn3c2Nc2ccc3c(c2)OCO3)ccc1O
InChIKey: SFCXFZCZBLZQHJ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 409.83, ALogP 4.84, HBA 7, HBD 2, PSA 77.25, QED 0.5
Compound (SMILES): COCCn1c(=O)c(C)nc2cnc(OC)nc21
InChIKey: ZADVYVXYIDMGII-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 250.26, ALogP 0.15, HBA 7, HBD 0, PSA 79.13, QED 0.77
Compound (SMILES): CN(C)c1ncc2nc(-c3ccc(F)cc3)c(=O)n(C3CC3)c2n1
InChIKey: SUYIANPEKZNQMF-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 325.35, ALogP 2.39, HBA 6, HBD 0, PSA 63.91, QED 0.74
Compound (SMILES): O=c1cnc2cnc(N3CCOCC3)nc2n1Cc1ccc(F)cc1
InChIKey: BPNRRPXFBORMOG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 341.35, ALogP 1.21, HBA 7, HBD 0, PSA 73.14, QED 0.71
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3ncccc3c2)cc1
InChIKey: VUOPTWFKEGSQOE-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 262.31, ALogP 3.8, HBA 2, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): CN(C)c1ccc(C(=O)Nc2sc(Nc3ccccc3)nc2C(N)=O)cc1
InChIKey: CKMVOBLCDISUHQ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 381.46, ALogP 3.3, HBA 6, HBD 3, PSA 100.35, QED 0.61
Compound (SMILES): COc1ccc(N2CCN(C(=O)C3CCCN(C(=O)c4cc5sccc5n4C)C3)CC2)cc1
InChIKey: XZPIMFMCUYEMHR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 466.61, ALogP 3.45, HBA 6, HBD 0, PSA 58.02, QED 0.59
Compound (SMILES): COc1cc(C(=O)O)c2c(c1C)OC(=O)c1c(C)cc(O)c(C(O)O)c1O2
InChIKey: DZSLRPXYSOUCNV-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 376.32, ALogP 2.02, HBA 8, HBD 4, PSA 142.75, QED 0.36
Compound (SMILES): FC(F)(F)c1ccccc1-c1nc(-n2ccnc2)c2ccccc2n1
InChIKey: HQYGHHJZHXCVQC-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 340.31, ALogP 4.5, HBA 4, HBD 0, PSA 43.6, QED 0.54
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2c1ccc1ccccc12
InChIKey: LLWMARJKCJATFA-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a MMP-2 Fluorescence assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 288.3, ALogP 4.32, HBA 3, HBD 1, PSA 50.44, QED 0.53
Compound (SMILES): COC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC
InChIKey: QEVHRUUCFGRFIF-NFFMWYQYSA-N
Target: Hemoglobin subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P68871
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Hemoglobin Beta Chain Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 608.69, ALogP 4.17, HBA 10, HBD 1, PSA 117.78, QED 0.37
Compound (SMILES): O=S(=O)(O)c1cc(O)c2c(/N=C\c3ccccc3O)cc(S(=O)(=O)O)cc2c1
InChIKey: DUCCKQSNXPFEGT-NVMNQCDNSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 423.42, ALogP 2.5, HBA 7, HBD 4, PSA 161.56, QED 0.37
Compound (SMILES): c1ccc2c(NCCN3CCOCC3)nc(-c3ccc4c(c3)OCO4)nc2c1
InChIKey: VNGKUXSPWRYFLG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 378.43, ALogP 2.77, HBA 7, HBD 1, PSA 68.74, QED 0.73
Compound (SMILES): CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@@H]3[C@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
InChIKey: JXLYSJRDGCGARV-NUBFIHFXSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 810.99, ALogP 3.99, HBA 12, HBD 3, PSA 154.1, QED 0.18
Compound (SMILES): O=C(Nc1ccc(Br)cc1)c1ccc(F)c(S(=O)(=O)NC2CCCCCC2)c1
InChIKey: NQKACOAFZOUWMI-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 469.38, ALogP 4.84, HBA 3, HBD 2, PSA 75.27, QED 0.62
Compound (SMILES): Cc1nn(CCCC(=O)NCc2ccccc2)c(=O)c2c1sc1ccccc12
InChIKey: NPDRVRVLCZOUKZ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 391.5, ALogP 4.02, HBA 5, HBD 1, PSA 63.99, QED 0.54
Compound (SMILES): O=C(NCc1ccccc1Cl)c1ccc2c(c1)NC(=O)C(CS(=O)(=O)Cc1ccc(Cl)cc1)N2
InChIKey: QNTUIXMHMNMLFA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 518.42, ALogP 4.27, HBA 5, HBD 3, PSA 104.37, QED 0.43
Compound (SMILES): COc1ccc2c(C)cc(SCC(=O)Nc3nsc(-c4ccc(C(C)(C)C)cc4)n3)nc2c1
InChIKey: VKAVFZCBVDJDGY-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 478.64, ALogP 6.1, HBA 7, HBD 1, PSA 77, QED 0.34
Compound (SMILES): COc1ccc(-c2nc3cnc(OC)nc3n(-c3ccccc3)c2=O)cc1
InChIKey: PXFMFKPONFFSMS-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 360.37, ALogP 2.86, HBA 7, HBD 0, PSA 79.13, QED 0.56
Compound (SMILES): N#CCCn1c(=O)c(-c2ccc(F)cc2)nc2cnc(N3CCOCC3)nc21
InChIKey: OYPVVZNIGOFQGN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 380.38, ALogP 1.74, HBA 8, HBD 0, PSA 96.93, QED 0.68
Compound (SMILES): Nc1ccn([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
InChIKey: UHDGCWIWMRVCDJ-MLQRGLMKSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 243.22, ALogP -2.56, HBA 8, HBD 4, PSA 130.83, QED 0.45
Compound (SMILES): CCOC(=O)C1=C([Si](C)(C)C)c2ccccc2N(S(=O)(=O)C(F)(F)F)C1C(=O)OCC
InChIKey: HHTJYDSDDYSLIB-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 479.55
Compound (SMILES): CN(Cc1ccco1)c1cc(-c2ccc3c(c2)OCO3)ncn1
InChIKey: OSUULVYBSUOJOZ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 309.32, ALogP 3.1, HBA 6, HBD 0, PSA 60.62, QED 0.74
Compound (SMILES): CN1[C@@H]2CC[C@H]1CC(NC(=O)c1nn(C)c3ccccc13)C2
InChIKey: DDHAJFBBJWHSBR-YHWZYXNKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 298.39, ALogP 1.93, HBA 4, HBD 1, PSA 50.16, QED 0.92
Compound (SMILES): COc1ncc2nc(-c3ccc(Cl)cc3)c(=O)n(CCc3ccccc3)c2n1
InChIKey: LUMXQVCUJBCDJO-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 392.85, ALogP 3.76, HBA 6, HBD 0, PSA 69.9, QED 0.52
Compound (SMILES): CCc1ccc(CNc2ccc3c(c2)ncn3CC)cc1
InChIKey: MOLCLABWQVFVBQ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 279.39, ALogP 4.23, HBA 3, HBD 1, PSA 29.85, QED 0.76
Compound (SMILES): COc1ccc(-c2nc3cnc(Oc4ccccc4)nc3n(Cc3cccs3)c2=O)cc1
InChIKey: YDFPUOSFRCGKPQ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 442.5, ALogP 4.76, HBA 8, HBD 0, PSA 79.13, QED 0.38
Compound (SMILES): Cc1c(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)sc2nc(-c3ccccc3)cn12
InChIKey: BQMXSYOHQWZVFO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 419.4, ALogP 5.78, HBA 4, HBD 1, PSA 46.4, QED 0.43
Compound (SMILES): Cc1ccc(NCc2nc3ccccc3n2CCOc2ccccc2C)cc1
InChIKey: GONQLHXKPWSOKM-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 371.48, ALogP 5.34, HBA 4, HBD 1, PSA 39.08, QED 0.48
Compound (SMILES): CCCN1CCN(CCCNC(=O)c2ccc3c(c2)sc2nc(-c4ccc(OCC)cc4)cn23)CC1
InChIKey: RXFRROLKQSGZAG-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 505.69, ALogP 4.76, HBA 7, HBD 1, PSA 62.11, QED 0.31
Compound (SMILES): CC[C@]1(c2ncc[nH]2)Cc2ccccc2O1
InChIKey: JCWVNNMJXQJVNC-CYBMUJFWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 214.27, ALogP 2.65, HBA 2, HBD 1, PSA 37.91, QED 0.83
Compound (SMILES): CCCCn1cnc2cc(NCc3ccccc3Cl)ccc21
InChIKey: GLJSSPYTOFRPIJ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 313.83, ALogP 5.1, HBA 3, HBD 1, PSA 29.85, QED 0.69