lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccnc(NC(=O)c2ccc(OCC3CCCO3)cc2)c1
InChIKey: CTKIXPRBVUTELD-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 312.37, ALogP 3.2, HBA 4, HBD 1, PSA 60.45, QED 0.92
Compound (SMILES): COC(=O)Nc1nc2cc(SC(C)C)ccc2[nH]1
InChIKey: SXJIZQPZESTWLD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 265.34, ALogP 3.24, HBA 4, HBD 2, PSA 67.01, QED 0.84
Compound (SMILES): COc1ccc(Nc2oc(-c3ccc(COc4ccccc4)o3)nc2C#N)cc1
InChIKey: IRGBHIJAEIHSKH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 387.4, ALogP 5.14, HBA 7, HBD 1, PSA 93.45, QED 0.47
Compound (SMILES): COCCn1c(=O)c(C)nc2cnc(OCc3ccccc3)nc21
InChIKey: RFRNXVPPBNOLNQ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 326.36, ALogP 1.72, HBA 7, HBD 0, PSA 79.13, QED 0.69
Compound (SMILES): O=C(Nc1nc2c(F)cc(F)cc2s1)c1ccc([N+](=O)[O-])o1
InChIKey: AEEGWCAEVFYZNJ-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID2335, AID2466, AID2469, AID2505, AID2798, AID2800]
Measurement: IC50 = 7180 nM (pChEMBL 5.139999866485596)
Descriptors: MW 325.25, ALogP 3.33, HBA 6, HBD 1, PSA 98.27, QED 0.59
Compound (SMILES): Cc1ccccc1[C@@H](OCCN(C)C)c1ccccc1
InChIKey: QVYRGXJJSLMXQH-SFHVURJKSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 269.39, ALogP 3.66, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): O=C(c1ccncc1)N1CCC2(CCCN(c3ccccn3)C2)CC1
InChIKey: LBVJIMNHCKENIS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 336.44, ALogP 3, HBA 4, HBD 0, PSA 49.33, QED 0.85
Compound (SMILES): CC(C)(C)c1ccc(OC2C(O)COC2/C=C/C#Cc2ccccc2)cc1
InChIKey: YZLNTXPCAPBKHZ-XYOKQWHBSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 362.47, ALogP 4.1, HBA 3, HBD 1, PSA 38.69, QED 0.84
Compound (SMILES): CC(C)CCN(Cc1ccco1)C(=O)c1cc2c(s1)-c1ccccc1OC2
InChIKey: HBYPYMGBPNDELT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 381.5, ALogP 5.59, HBA 4, HBD 0, PSA 42.68, QED 0.56
Compound (SMILES): C=C1CCC(O)C/C1=C\C=C1/CCCC2(C)C1CCC2C(C)CCCC(C)C
InChIKey: QYSXJUFSXHHAJI-FWSOMWAYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 384.65, ALogP 7.62, HBA 1, HBD 1, PSA 20.23, QED 0.5
Compound (SMILES): O=c1c(-c2ccc(F)cc2)nc2cnc(Oc3ccccc3)nc2n1Cc1cccs1
InChIKey: UOAWVVUEOGVZLQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 430.46, ALogP 4.89, HBA 7, HBD 0, PSA 69.9, QED 0.4
Compound (SMILES): O=C(O)c1cccc(-n2sc3ccccc3c2=O)c1
InChIKey: MDFQVMLKYIJOSR-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: Confirmation of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1209, AID1220, AID1545, AID1553, AID1574, AID1620]
Measurement: IC50 = 3290 nM (pChEMBL 5.480000019073486)
Descriptors: MW 271.3, ALogP 2.75, HBA 4, HBD 1, PSA 59.3, QED 0.78
Compound (SMILES): Cn1cc(-c2nc3cnc(Oc4ccccc4)nc3n(Cc3cccs3)c2=O)c2ccccc21
InChIKey: VADUMFJATVDYIE-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 465.54, ALogP 5.25, HBA 8, HBD 0, PSA 74.83, QED 0.35
Compound (SMILES): CN(C)C1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@H]12
InChIKey: IWVCMVBTMGNXQD-JDZWOJIUSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 460.44, ALogP -1.24, HBA 10, HBD 7, PSA 201.85, QED 0.26
Compound (SMILES): CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1NCCc2cc(OC)c(OC)cc21.Cl.Cl
InChIKey: JROGBPMEKVAPEH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 480.65, ALogP 4.94, HBA 6, HBD 1, PSA 52.19, QED 0.61
Compound (SMILES): Cc1ccc(O)c(-c2n[nH]c3c2C(c2ccc(F)cc2)N(Cc2ccco2)C3=O)c1
InChIKey: MLHCQZDSAJKJLL-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 403.41, ALogP 4.57, HBA 4, HBD 2, PSA 82.36, QED 0.52
Compound (SMILES): COc1ccc(-c2coc3cc(O)ccc3c2=O)c(O)c1O
InChIKey: SMOFGXHPWCTYQD-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 300.27, ALogP 2.59, HBA 6, HBD 3, PSA 100.13, QED 0.63
Compound (SMILES): CC(=O)C1=C(c2ccc(Cl)c(Cl)c2)N(C(C)=O)n2cnnc2S1
InChIKey: CXLZEQYRFLDEAM-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 369.23, ALogP 3.13, HBA 6, HBD 0, PSA 68.09, QED 0.81
Compound (SMILES): Fc1cccc(Cl)c1CNc1nc(-c2ccco2)n[nH]1
InChIKey: AHOHWELPUXLPOF-UHFFFAOYSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of His-tagged full length recombinant human BMX expressed in baculovirus expression system using TK-substrate-biotin after 40 mins by HTRF assay
Measurement: IC50 = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 292.7, ALogP 3.47, HBA 4, HBD 2, PSA 66.74, QED 0.77
Compound (SMILES): COc1cc(C/C=C/c2ccccc2)c(OC)cc1O
InChIKey: MGFYJNMOZGSGMU-RMKNXTFCSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 270.33, ALogP 3.67, HBA 3, HBD 1, PSA 38.69, QED 0.9
Compound (SMILES): Cc1cnc(CNc2ncncc2-c2ccoc2)cn1
InChIKey: MOUUEZYNQBQSOE-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 267.29, ALogP 2.45, HBA 6, HBD 1, PSA 76.73, QED 0.78
Compound (SMILES): O=C(c1ccccc1)c1ccc(Cn2cc(-c3ccccc3)nn2)cc1
InChIKey: GKHPFGWUHGKRRF-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 339.4, ALogP 4.22, HBA 4, HBD 0, PSA 47.78, QED 0.51
Compound (SMILES): COc1ccc(OC)c(NC2=C(c3ccccc3)C(=O)c3ccccc32)c1
InChIKey: YFGFNNSOXQAHBU-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 357.41, ALogP 4.88, HBA 4, HBD 1, PSA 47.56, QED 0.71
Compound (SMILES): CO[C@]12C(COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1CC1NC12
InChIKey: NWIBSHFKIJFRCO-MWWAUMCWSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 334.33, ALogP -1.65, HBA 8, HBD 3, PSA 146.89, QED 0.41
Compound (SMILES): N#Cc1cccc(-c2nc(Nc3ccccc3)c3ccccc3n2)c1
InChIKey: OWAZUEARTHMRNV-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 322.37, ALogP 4.91, HBA 4, HBD 1, PSA 61.6, QED 0.58
Compound (SMILES): N#Cc1cccc(-c2ccc3ncnc(NCc4cccs4)c3c2)c1
InChIKey: PCAJZJFECVKMET-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 342.43, ALogP 4.84, HBA 5, HBD 1, PSA 61.6, QED 0.58
Compound (SMILES): Nc1cc(-c2ccc(Cl)cc2)nn1S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: OUVFNZORRSLCGO-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD2 - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2334, AID2335, AID2475]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 423.75, ALogP 3.72, HBA 5, HBD 1, PSA 77.98, QED 0.4
Compound (SMILES): c1csc(CNc2cc(-c3ccoc3)ncn2)c1
InChIKey: AYTDMOSIHZDVJH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 257.32, ALogP 3.41, HBA 5, HBD 1, PSA 50.95, QED 0.78
Compound (SMILES): COc1cccc(-c2csc(-c3c(N)c(C(=O)c4ccc5c(c4)OCO5)n4ccccc34)n2)c1
InChIKey: MCZWKTWZTDWVKR-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 469.52, ALogP 5.28, HBA 8, HBD 1, PSA 88.08, QED 0.35
Compound (SMILES): CN1CCN(c2ncnc3ccc(-c4cccc(C#N)c4)cc23)CC1
InChIKey: VKPASQCOSNQBDW-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 329.41, ALogP 2.92, HBA 5, HBD 0, PSA 56.05, QED 0.72
Compound (SMILES): Cc1ccccc1Nc1c(-c2ccc(N3CCOCC3)cc2)nc2cccc(C)n12
InChIKey: MGNZRXPJXQMTJJ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 398.51, ALogP 5.2, HBA 5, HBD 1, PSA 41.8, QED 0.51
Compound (SMILES): CN(CCc1ccccn1)c1ccc2c(c1)C(=O)c1ccccc1-2
InChIKey: SVDZPIVNFBEDFQ-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 314.39, ALogP 3.97, HBA 3, HBD 0, PSA 33.2, QED 0.57
Compound (SMILES): C(=N\Nc1nnc2c(n1)[nH]c1ccccc12)\c1cccnc1
InChIKey: RSFGPHAYVGOZNX-MFOYZWKCSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 289.3, ALogP 2.35, HBA 6, HBD 2, PSA 91.74, QED 0.45
Compound (SMILES): N#Cc1c(Oc2cccc(OS(=O)(=O)CCCC(F)(F)F)c2)cccc1C(F)(F)F
InChIKey: LWUSZIVDPJPVBW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP55940 from rat cannabinoid CB1 receptor
Measurement: Ki = 55.4 nM (pChEMBL 7.260000228881836)
Descriptors: MW 453.36, ALogP 5.42, HBA 5, HBD 0, PSA 76.39, QED 0.41
Compound (SMILES): CN1CCN(c2ncc3nc(-c4cccc(C#N)c4)c(=O)n(CCc4ccccc4)c3n2)CC1
InChIKey: OTRXNULAMXGNQP-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 451.53, ALogP 2.72, HBA 8, HBD 0, PSA 90.94, QED 0.46
Compound (SMILES): CC(=O)OC1CCC2(C)C3=C(CCC2C1(C)C)[C@]1(C)CCC(C(C)CCC=C(C)C)[C@]1(C)CC3
InChIKey: BQPPJGMMIYJVBR-NRBFBWIOSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 468.77, ALogP 9.05, HBA 2, HBD 0, PSA 26.3, QED 0.3
Compound (SMILES): COc1ccc(-c2nc3cnc(N4CCNCC4)nc3n(CCc3ccccc3)c2=O)cc1
InChIKey: UBMIMMMNJXUZMK-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 442.52, ALogP 2.51, HBA 8, HBD 1, PSA 85.17, QED 0.49
Compound (SMILES): Cc1ccc(C2c3c(-c4cc(C)ccc4O)n[nH]c3C(=O)N2Cc2ccco2)cc1
InChIKey: CQZQDPZQJNELTQ-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 399.45, ALogP 4.74, HBA 4, HBD 2, PSA 82.36, QED 0.52
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@H]2CCCC[C@@H]2CN1C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1.CS(=O)(=O)O
InChIKey: IRHXGOXEBNJUSN-OMGRJGNGSA-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 670.86, ALogP 3.09, HBA 7, HBD 5, PSA 166.75, QED 0.2
Compound (SMILES): CCOc1ccc(CC(=O)Nc2ccc3nc(N4CCCCC4)cc(C)c3c2)cc1OCC
InChIKey: PENUPTSDTFCUIG-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 447.58, ALogP 5.51, HBA 5, HBD 1, PSA 63.69, QED 0.49
Compound (SMILES): O=C(c1csnn1)N1CCC[C@@]2(CCN(c3cccc(-c4ccccc4)c3)C2)C1
InChIKey: LBBUYIOGTLDSEP-QHCPKHFHSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 404.54, ALogP 4.34, HBA 5, HBD 0, PSA 49.33, QED 0.65
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1ccc([N+](=O)[O-])s1
InChIKey: GAXLLTGQLIGRRV-UHFFFAOYSA-N
Target: Mitochondrial peptide methionine sulfoxide reductase (SINGLE PROTEIN), Bos taurus
UniProt: P54149
Assay: PUBCHEM_BIOASSAY: Absorbance-based biochemical high throughput dose response assay for activators of Methionine sulfoxide reductase A (MsrA). (Class of assay: confirmatory) 
Measurement: EC50 = 40046 nM (pChEMBL 4.400000095367432)
Descriptors: MW 485.5, ALogP 1.48, HBA 10, HBD 1, PSA 154.38, QED 0.33
Compound (SMILES): Fc1ccc([C@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1
InChIKey: AHOUBRCZNHFOSL-WMLDXEAASA-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 329.37, ALogP 3.33, HBA 4, HBD 1, PSA 39.72, QED 0.93
Compound (SMILES): CC(=O)OC1C(=O)[C@]2(C)C(O)CC3OC[C@]3(OC(C)=O)C2[C@@H](OC(=O)c2ccccc2)[C@]2(O)CC(O)C(C)=C1C2(C)C
InChIKey: OVMSOCFBDVBLFW-UJIDCNFOSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 586.63, ALogP 1.65, HBA 11, HBD 3, PSA 165.89, QED 0.27
Compound (SMILES): O=C(c1cccc(F)c1)N1CCC[C@@]2(CCN(Cc3ccncc3)C2)C1
InChIKey: BEOFKPYKDYIIRX-NRFANRHFSA-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 353.44, ALogP 3.35, HBA 3, HBD 0, PSA 36.44, QED 0.85
Compound (SMILES): Cc1ccccc1NC(=O)CSc1nc2ccc(NC(=O)COc3ccccc3F)cc2s1
InChIKey: DPIZCZPKOOHBIY-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 481.57, ALogP 5.49, HBA 6, HBD 2, PSA 80.32, QED 0.33
Compound (SMILES): O=c1cc(-c2ccccc2)[nH]c2cc(-c3ccc(F)cc3)nn12
InChIKey: CTNCEZRVCMXAFN-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 305.31, ALogP 3.5, HBA 3, HBD 1, PSA 50.16, QED 0.62
Compound (SMILES): COc1ccc(-n2c(=O)c(C)nc3cnc(Oc4cccc(Cl)c4)nc32)cc1
InChIKey: RYKRVUDCJPBVOK-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 394.82, ALogP 3.94, HBA 7, HBD 0, PSA 79.13, QED 0.52
Compound (SMILES): CC1Cn2c(C(=O)NCc3cccc(Br)c3)cc3cccc(c32)S1
InChIKey: DFYFHVMPDZIKCS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 401.33, ALogP 4.83, HBA 3, HBD 1, PSA 34.03, QED 0.68
Compound (SMILES): CCNc1ncc2nc(-c3ccc(F)cc3)c(=O)n(C[C@H]3CCCO3)c2n1
InChIKey: UQSKQAIKDJSWPO-CQSZACIVSA-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 369.4, ALogP 2.6, HBA 7, HBD 1, PSA 81.93, QED 0.74
Compound (SMILES): C[C@@H]1C(c2cccc(Cl)c2)=NN(c2ccc(Br)cc2)[C@H]1C(=O)N1CCOC1=O
InChIKey: BCMLGPXOVQWDBB-KZULUSFZSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 462.73, ALogP 4.31, HBA 5, HBD 0, PSA 62.21, QED 0.68
Compound (SMILES): COc1ccc(-c2cnnc(CCCn3ccnc3-c3ccccc3)n2)cc1
InChIKey: JDAVMMNVNBTVAU-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 371.44, ALogP 4.04, HBA 6, HBD 0, PSA 65.72, QED 0.49
Compound (SMILES): CC(O)[C@@H](O)[C@H]1CNc2nc(N)[nH]c(=O)c2N1.Cl.Cl
InChIKey: RKSUYBCOVNCALL-CPDCYLOMSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 241.25, ALogP -1.7, HBA 7, HBD 6, PSA 136.29, QED 0.36
Compound (SMILES): O=c1c(-c2cccc(F)c2)nc2cncnc2n1Cc1ccccc1
InChIKey: DZDVOJSLAJRDJD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 332.34, ALogP 3.04, HBA 5, HBD 0, PSA 60.67, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(/N=N\c2nc3c(S)ncnc3[nH]2)cc1
InChIKey: KECAPWAPGSULDL-ZCXUNETKSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 335.37, ALogP 1.7, HBA 8, HBD 3, PSA 139.34, QED 0.38
Compound (SMILES): C[C@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@]1(OC(=O)c1ccco1)C(=O)CCl
InChIKey: WOFMFGQZHJDGCX-HXPAVOSYSA-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 521.44, ALogP 4.87, HBA 6, HBD 1, PSA 93.81, QED 0.45
Compound (SMILES): Cn1c(=O)c(-c2ccccc2)nc2cncnc21
InChIKey: JPYUNYWPVCMYGP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 238.25, ALogP 1.39, HBA 5, HBD 0, PSA 60.67, QED 0.64
Compound (SMILES): COc1ccc(-n2c(=O)c(-c3cn(C)c4ccccc34)nc3cnc(N4CCNCC4)nc32)cc1
InChIKey: FAJSBSRCZBRZJA-UHFFFAOYSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 467.53, ALogP 2.75, HBA 9, HBD 1, PSA 90.1, QED 0.43
Compound (SMILES): Cc1cccc(OCC(=O)NNC(=O)c2ccc3[nH]cnc3c2)c1
InChIKey: QISCXGNSXSBHHR-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: PubChem BioAssay. VEID(2) R110 Enzymatic Primary HTS to identify Inhibitors of Caspase 6 Measured in Biochemical System Using Plate Reader - 7052-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 43970 nM (pChEMBL 4.360000133514404)
Descriptors: MW 324.34, ALogP 1.71, HBA 4, HBD 3, PSA 96.11, QED 0.64
Compound (SMILES): Cc1cccc(Cn2cc(C(=O)Nc3ccc(F)c(C(F)(F)F)c3)ccc2=O)c1
InChIKey: BQKZDKQKWOWAKZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 404.36, ALogP 4.62, HBA 3, HBD 1, PSA 51.1, QED 0.65
Compound (SMILES): COc1ncc2nc(-c3cccs3)c(=O)n(Cc3ccc(F)cc3)c2n1
InChIKey: LUDYUQXKZYIGPO-UHFFFAOYSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 368.39, ALogP 3.11, HBA 7, HBD 0, PSA 69.9, QED 0.55
Compound (SMILES): CC(C)NC[C@H](O)c1ccc(N)c(C#N)c1
InChIKey: BUXRLJCGHZZYNE-LBPRGKRZSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 219.29, ALogP 1.17, HBA 4, HBD 3, PSA 82.07, QED 0.66
Compound (SMILES): COc1ccc(CCNC(=O)c2cc3c(s2)-c2ccccc2OC3)cc1OC
InChIKey: YXDSSBLMQRPHQN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 395.48, ALogP 4.3, HBA 5, HBD 1, PSA 56.79, QED 0.68
Compound (SMILES): O=C(NCC1CC1)[C@H]1C[C@@H]1[C@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1
InChIKey: CIDCWYGJBMLXNV-KKUQBAQOSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 444.52, ALogP 4.41, HBA 2, HBD 2, PSA 58.2, QED 0.48
Compound (SMILES): Cn1c2ccccc2c(=O)c2cc(C#Cc3ccccn3)ccc21
InChIKey: LQLFCACHZLXHIB-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 = 412.59 nM (pChEMBL 6.380000114440918)
Descriptors: MW 310.36, ALogP 3.49, HBA 3, HBD 0, PSA 34.89, QED 0.37
Compound (SMILES): O=C(CCS(=O)(=O)c1ccc(Br)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: GGXSGZONGHMUDA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 470.69, ALogP 4.92, HBA 3, HBD 1, PSA 63.24, QED 0.67
Compound (SMILES): CN(C)Cc1ccccc1-c1nccc(Nc2ccc(F)cc2)n1
InChIKey: ZBHFFCWMUDXEBS-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 322.39, ALogP 4.09, HBA 4, HBD 1, PSA 41.05, QED 0.77
Compound (SMILES): CC(C)(C)c1ccc(OCc2nc3ccccc3n2CCOc2ccccc2)cc1
InChIKey: MUCORLDZOUCQNS-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 400.52, ALogP 5.99, HBA 4, HBD 0, PSA 36.28, QED 0.38
Compound (SMILES): COc1cccc(Cn2c(=O)c(-c3ccc(Cl)cc3)nc3cncnc32)c1
InChIKey: DRNWOQQRWNJAIJ-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 378.82, ALogP 3.56, HBA 6, HBD 0, PSA 69.9, QED 0.54
Compound (SMILES): c1ccc(CNc2ncncc2-c2ccc3c(c2)OCO3)cc1
InChIKey: RGPAABISIBRZHT-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 305.34, ALogP 3.48, HBA 5, HBD 1, PSA 56.27, QED 0.8
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCc3cc(NS(=O)(=O)c4cccc(Cl)c4)ccc32)cc1
InChIKey: RZPGVFJWIGVMFL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 477.01, ALogP 4.59, HBA 4, HBD 1, PSA 83.55, QED 0.58
Compound (SMILES): COc1ccc(C(=O)N2CCC[C@@]3(CCN(CC(C)C)C3)C2)cc1
InChIKey: OMCPWRIKLLPACJ-FQEVSTJZSA-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 330.47, ALogP 3.28, HBA 3, HBD 0, PSA 32.78, QED 0.85
Compound (SMILES): CCCn1c(-c2ccc(F)cc2)nc2c(NCCCN(C)C)nc(C)nc21
InChIKey: KALMKWDNWRXBKM-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 370.48, ALogP 3.71, HBA 6, HBD 1, PSA 58.87, QED 0.61
Compound (SMILES): CN(C)c1ncc2nc(-c3cc(F)cc(F)c3)c(=O)n(C[C@H]3CCCO3)c2n1
InChIKey: XXAJCIFLZJMYEO-CQSZACIVSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 387.39, ALogP 2.38, HBA 7, HBD 0, PSA 73.14, QED 0.68
Compound (SMILES): CCCCNc1nc(C)nc2c1nc(-c1ccccc1)n2C1CCN(Cc2ccccc2)C1
InChIKey: QPQYNQCQOPMGRJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 440.6, ALogP 5.46, HBA 6, HBD 1, PSA 58.87, QED 0.37
Compound (SMILES): CCCS(=O)(=O)Nc1cccc(-c2cn3ccc(C)cc3n2)c1
InChIKey: HMOIKZASXFORGJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 329.43, ALogP 3.46, HBA 4, HBD 1, PSA 63.47, QED 0.78
Compound (SMILES): C[C@@H](c1ccccc1)N1C(=O)[C@@H]2[C@H]3C(=CC[C@H]2C1=O)C(=O)[C@H]1O[C@H]1[C@H]3O
InChIKey: RBUMFMAPHNCFCX-WVBUHYEHSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 353.37, ALogP 1.01, HBA 5, HBD 1, PSA 87.21, QED 0.63
Compound (SMILES): COc1ccc(-c2nc3cnc(Nc4cccc(OC)c4)nc3n(Cc3cccs3)c2=O)cc1
InChIKey: RQBKJSRQMAGPQA-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 471.54, ALogP 4.72, HBA 9, HBD 1, PSA 91.16, QED 0.37
Compound (SMILES): COc1ccc(-c2nc3cnc(N4CCNCC4)nc3n(-c3ccc(OC)cc3)c2=O)cc1
InChIKey: IEXAOWFJARXMJM-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 444.5, ALogP 2.27, HBA 9, HBD 1, PSA 94.4, QED 0.5
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(S)n2CCCc1ccccc1
InChIKey: SOYGUGGIOGDCJF-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  19730 nM (pChEMBL 4.704999923706055)
Descriptors: MW 316.39, ALogP 1.34, HBA 6, HBD 2, PSA 72.68, QED 0.71
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCC2(CCN(Cc3ccncc3)CC2)CC1
InChIKey: OKFOVLSCEFTLGK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 385.53, ALogP 3.15, HBA 4, HBD 0, PSA 53.51, QED 0.81
Compound (SMILES): O=C(c1csnn1)N1CCC2(CCCN(c3ncccn3)C2)CC1
InChIKey: GGOVVCBTBXZHTQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 344.44, ALogP 1.85, HBA 7, HBD 0, PSA 75.11, QED 0.83
Compound (SMILES): Fc1ccc(Nc2nc3nonc3nc2Nc2cccc(C(F)(F)F)c2)cc1
InChIKey: BINAUYXGNYHGCE-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 390.3, ALogP 4.66, HBA 7, HBD 2, PSA 88.76, QED 0.49
Compound (SMILES): CN1CCN(c2ncncc2-c2cccnc2)CC1
InChIKey: QNRYVXDBYJRTIQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 255.32, ALogP 1.29, HBA 5, HBD 0, PSA 45.15, QED 0.81
Compound (SMILES): COc1ccccc1-c1cc(NCc2cccc(C)c2)ncn1
InChIKey: AMTRHMXUZNMCMO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 305.38, ALogP 4.07, HBA 4, HBD 1, PSA 47.04, QED 0.77
Compound (SMILES): Cn1cccc1C(=O)N1CCC2(CCCN(c3cccc(-c4ccccc4)c3)C2)CC1
InChIKey: CPOAOJXWAHEXOL-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 413.57, ALogP 5.21, HBA 3, HBD 0, PSA 28.48, QED 0.59
Compound (SMILES): COc1ccc(C(=O)N2CCC3(CCCN(C(=O)Nc4cccc(C#N)c4)C3)CC2)cc1
InChIKey: ORFXDWZVDOOHOL-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 432.52, ALogP 4.12, HBA 4, HBD 1, PSA 85.67, QED 0.79
Compound (SMILES): CC[C@@H]1C(c2cccc(Cl)c2)=NN(c2ccc(Br)cc2)[C@H]1C(=O)N1CCOC1=O
InChIKey: VVGMCCKVARLSLJ-IEBWSBKVSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 476.76, ALogP 4.7, HBA 5, HBD 0, PSA 62.21, QED 0.64
Compound (SMILES): CCOC(=O)C1=C(COC(=O)c2ccc([N+](=O)[O-])s2)NC(=O)NC1C
InChIKey: JRVPWUOQZCWYBF-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: PubChem BioAssay. Epi Absorbance-based biochemical high throughput dose response assay to identify inhibitors of human tyrosyl-DNA phosphodiesterase 2 (TDP2).   (Class of assay: confirmatory) 
Measurement: IC50 = 52475 nM (pChEMBL 4.28000020980835)
Descriptors: MW 369.36, ALogP 1.33, HBA 8, HBD 2, PSA 136.87, QED 0.44
Compound (SMILES): CC(C)CN1CCCC2(CCN(C(=O)c3csnn3)CC2)C1
InChIKey: ZEFAJYQXQUQJPD-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 322.48, ALogP 2.51, HBA 5, HBD 0, PSA 49.33, QED 0.86
Compound (SMILES): Cc1ccccc1-c1ccc2ncnc(N3CCN(C)CC3)c2c1
InChIKey: QRDQDDAGPNADES-UHFFFAOYSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 318.42, ALogP 3.36, HBA 4, HBD 0, PSA 32.26, QED 0.73
Compound (SMILES): CC(=O)O[C@@H]1C[C@@]2(C)C(c3ccoc3)C[C@H]3O[C@]32[C@]2(C)C(=O)C(O)=C3C(C)(C)C(=O)C=C[C@]3(C)C12
InChIKey: AJTULIWKBMDPCJ-BWPXTUFFSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 480.56, ALogP 4.43, HBA 7, HBD 1, PSA 106.34, QED 0.49