lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H](C(=O)NCc1ccccn1)[C@@H]1C[C@@]1(C)[C@@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIKey: AHRCPCLEXQYEJS-RJVBPIPUSA-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 457.57, ALogP 5.03, HBA 4, HBD 2, PSA 80.32, QED 0.47
Compound (SMILES): N=C1[C@@H](O)[C@]2(I)c3ccccc3N3C(=N)[C@H](O)[C@@H]4c5ccccc5N1[C@@H]4[C@@H]32
InChIKey: OHXRFXUHYNXSGY-KSPYJRTQSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 472.29, ALogP 2.18, HBA 4, HBD 4, PSA 94.64, QED 0.35
Compound (SMILES): CN(C)c1ccc(-c2nc(-c3cccs3)c(-c3cccs3)[nH]2)cc1
InChIKey: WEJPNZIYGAWPIG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 351.5, ALogP 5.6, HBA 4, HBD 1, PSA 31.92, QED 0.52
Compound (SMILES): COC(=O)N1CCC[C@@]2(CCN(C(c3ccccc3)c3ccccc3)C2)C1
InChIKey: KKPYYEIHMSFECK-QHCPKHFHSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 364.49, ALogP 4.33, HBA 3, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): CC(=O)NCCNc1ccnc(-c2ccccc2C(F)(F)F)n1
InChIKey: OGVDBYBXMUTVFU-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 324.31, ALogP 2.71, HBA 4, HBD 2, PSA 66.91, QED 0.83
Compound (SMILES): O=c1c(-c2cccs2)nc2cncnc2n1C1CC1
InChIKey: FOHPZEPNLQCBLV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 270.32, ALogP 2.25, HBA 6, HBD 0, PSA 60.67, QED 0.72
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2c(c1)c(=O)c(C(=O)NCCN(C)CCc1ccccc1)cn2C
InChIKey: JUDMGADFXQPHCI-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 498.65, ALogP 2.47, HBA 6, HBD 1, PSA 91.72, QED 0.44
Compound (SMILES): Nc1c(C(=O)Nc2ccccc2Br)sc2nc(-c3cccs3)ccc12
InChIKey: GQMNJPMWZOOXCC-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 430.35, ALogP 5.62, HBA 5, HBD 2, PSA 68.01, QED 0.44
Compound (SMILES): CC1CCC2C(=O)OC(CN3C(=O)c4ccccc4C3=O)CN2C1c1ccc(Br)cc1
InChIKey: YRHPTZGPOAODBT-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 483.36, ALogP 3.81, HBA 5, HBD 0, PSA 66.92, QED 0.49
Compound (SMILES): Cc1cncn1CCc1nc2c3ccccc3nc(SCC(=O)Nc3cccc(Cl)c3)n2n1
InChIKey: WGWKZRBUEGAIQL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 477.98, ALogP 4.41, HBA 8, HBD 1, PSA 90, QED 0.28
Compound (SMILES): CC(=O)Nc1cccc(NC(=O)c2cc3c(=O)n4cccc(C)c4nc3n2C)c1
InChIKey: AOKMBJSVZQRWBA-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 389.42, ALogP 2.71, HBA 6, HBD 2, PSA 97.5, QED 0.56
Compound (SMILES): CN1C(C(=O)c2ccccc2)=C(OC(=O)c2ccc(Br)cc2)c2ccccc2S1(=O)=O
InChIKey: HZCTZLCYISSCAM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 498.35, ALogP 4.49, HBA 5, HBD 0, PSA 80.75, QED 0.39
Compound (SMILES): COc1cccc(-c2cncnc2Nc2ccccc2)c1
InChIKey: RLRKEQKCTHITCT-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 277.33, ALogP 3.9, HBA 4, HBD 1, PSA 47.04, QED 0.79
Compound (SMILES): CCCNC(=O)c1ccc(-n2c(-c3ccccc3)cc3c2CCCCC3)cc1
InChIKey: QWSIVCWMMVBWOR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 372.51, ALogP 5.55, HBA 2, HBD 1, PSA 34.03, QED 0.59
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CCCOc2ccc(F)cc2)C[C@@H]1OC
InChIKey: DCSUBABJRXZOMT-UNMCSNQZSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 465.95, ALogP 3.36, HBA 6, HBD 2, PSA 86.05, QED 0.44
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4cccc5ccccc45)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: IXYXBVVKZGFNMQ-UYCCPRBBSA-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 629.73, ALogP 6.1, HBA 5, HBD 0, PSA 71.85, QED 0.2
Compound (SMILES): C[C@@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
InChIKey: UREBDLICKHMUKA-KJSAPHARSA-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 392.47, ALogP 1.9, HBA 5, HBD 3, PSA 94.83, QED 0.67
Compound (SMILES): COc1ncc2ncc(=O)n(C[C@H]3CCCO3)c2n1
InChIKey: VWMMLGZJAMJRKQ-MRVPVSSYSA-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 262.27, ALogP 0.37, HBA 7, HBD 0, PSA 79.13, QED 0.79
Compound (SMILES): O=c1c(-c2cccs2)nc2cnc(N3CCOCC3)nc2n1Cc1ccc(F)cc1
InChIKey: IWQWULDHCYTZAJ-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 423.47, ALogP 2.94, HBA 8, HBD 0, PSA 73.14, QED 0.5
Compound (SMILES): COCCN1C=C2C(=O)C(C)(OC(=O)C3CCCC3)C(=O)C=C2C=C1c1ccsc1
InChIKey: AIYQITPOMQUJRM-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 427.52, ALogP 3.51, HBA 7, HBD 0, PSA 72.91, QED 0.51
Compound (SMILES): C[C@@H]1c2ccccc2CN1CC1=NCCN1
InChIKey: SGOFAUSEYBZKDQ-SNVBAGLBSA-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 215.3, ALogP 1.56, HBA 3, HBD 1, PSA 27.63, QED 0.81
Compound (SMILES): CC(C)NC[C@@H](O)COc1cccc2ccccc12.Cl
InChIKey: ZMRUPTIKESYGQW-PFEQFJNWSA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 259.35, ALogP 2.58, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): O=c1c(-c2ccc(Cl)cc2)nc2cnc(N3CCOCC3)nc2n1Cc1ccc(F)cc1
InChIKey: INXUGTOEKCGBCI-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 451.89, ALogP 3.53, HBA 7, HBD 0, PSA 73.14, QED 0.47
Compound (SMILES): Cc1oc(-c2ccccc2Cl)nc1CS(=O)(=O)CC(=O)NC(C)CCc1ccccc1
InChIKey: OHGJEMVFTHKEQF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 460.98, ALogP 4.36, HBA 5, HBD 1, PSA 89.27, QED 0.51
Compound (SMILES): COc1cc(C(c2c(C)n[nH]c2O)c2c(C)n[nH]c2O)ccc1OC(=O)c1cccc(C)c1
InChIKey: AVKSKZLZMCNNSY-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 448.48, ALogP 3.88, HBA 7, HBD 4, PSA 133.35, QED 0.26
Compound (SMILES): COc1ccc(C(=O)NC(=S)N2CCCCC2c2cccnc2)cc1OC
InChIKey: NBSGYTDQQVCASP-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 385.49, ALogP 3.34, HBA 5, HBD 1, PSA 63.69, QED 0.81
Compound (SMILES): CC(C)c1ccc(C2=CC(c3cccc(Cl)c3)n3c(nc4ccccc43)N2)cc1
InChIKey: ODHHHHHLNDBWCO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 399.93, ALogP 6.87, HBA 3, HBD 1, PSA 29.85, QED 0.41
Compound (SMILES): Cn1nnnc1Sc1ncnc2scc(-c3ccc4c(=O)ccoc4c3)c12
InChIKey: QQQUBGHUBGEPBN-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: Inhibition of GFP-fused Huntingtin protein Q103/Q25 mutant (unknown origin) expressed in human PC12 cells assessed as protection against cell death incubated for 48 hrs by Cytox-Glo based protease release HTT f3(pro) method
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 394.44, ALogP 3.14, HBA 10, HBD 0, PSA 99.59, QED 0.43
Compound (SMILES): Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(O)CS(=O)(=O)Cc3ccccc3)n2)cc1
InChIKey: ZRFAGGLFSOCOMY-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 514.67, ALogP 5.66, HBA 6, HBD 1, PSA 91.05, QED 0.29
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4NC(=O)C=C[C@@]4(C)[C@H]3CC[C@]21C
InChIKey: DBEPLOCGEIEOCV-HLECFUCJSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 372.55, ALogP 3.81, HBA 2, HBD 2, PSA 58.2, QED 0.74
Compound (SMILES): CCn1c(CN2CCCCC2)nc2cc(NC(=O)COc3cc(C)ccc3C(C)C)ccc21
InChIKey: ANTXJKXXWZYQQK-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 448.61, ALogP 5.49, HBA 5, HBD 1, PSA 59.39, QED 0.49
Compound (SMILES): C[C@H]1C[C@@H](C)C(=O)[C@@H]([C@H](O)CC2CC(=O)NC(=O)C2)C1
InChIKey: YPHMISFOHDHNIV-LUTQBAROSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 281.35, ALogP 1.04, HBA 4, HBD 2, PSA 83.47, QED 0.76
Compound (SMILES): Cc1cccc2c3c(ccc12)C1=C(C(=O)C3=O)C(C)CO1
InChIKey: HARGZZNYNSYSGJ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 278.31, ALogP 3.29, HBA 3, HBD 0, PSA 43.37, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(CCNc2nc3c(-c4cccc(F)c4)nnn3c3ccc(Cl)cc23)cc1
InChIKey: RSWZLBFMDBXIAQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 496.96, ALogP 4.04, HBA 7, HBD 2, PSA 115.27, QED 0.37
Compound (SMILES): CCNC(=O)[C@H]1O[C@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)O)cc4)nc32)[C@@H](O)[C@@H]1O
InChIKey: PAOANWZGLPPROA-ORGXJRBJSA-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 499.53, ALogP -0.16, HBA 11, HBD 6, PSA 197.74, QED 0.22
Compound (SMILES): FC(F)(F)c1cc(CN2CC[C@@]3(CCCNC3)C2)cc(C(F)(F)F)c1
InChIKey: CGQAVYALBIYOFB-OAHLLOKOSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 366.35, ALogP 4.3, HBA 2, HBD 1, PSA 15.27, QED 0.79
Compound (SMILES): C[C@]12CCC(=O)C=C1CCc1ccc(O)cc12
InChIKey: NPJWANZASAIMBS-HNNXBMFYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 228.29, ALogP 2.89, HBA 2, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc(O)nc3c2CCC3)cc1
InChIKey: FLXLKAGXWDEWAL-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 304.37, ALogP 2.39, HBA 4, HBD 2, PSA 79.29, QED 0.91
Compound (SMILES): CC(=O)OC1C[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-RJRNDHSQSA-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 480.56, ALogP 4.43, HBA 7, HBD 1, PSA 106.34, QED 0.49
Compound (SMILES): Cc1oc(-c2ccc(C(=O)N(C)Cc3ccccc3)cc2)nc1CN1CCc2ccccc21
InChIKey: PCSOBULHAHHSIJ-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 437.54, ALogP 5.48, HBA 4, HBD 0, PSA 49.58, QED 0.4
Compound (SMILES): COC(=O)C1=C(c2ccccc2)c2ccccc2S(=O)(=O)N1CC(=O)Nc1cccc(C(C)=O)c1
InChIKey: AFTPYXJACYGTDU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 490.54, ALogP 3.46, HBA 6, HBD 1, PSA 109.85, QED 0.42
Compound (SMILES): COCCn1c(=O)c(-c2ccc(Cl)cc2)nc2cnc(N3CCNCC3)nc21
InChIKey: ILYADHRAYXVXEU-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 400.87, ALogP 1.56, HBA 8, HBD 1, PSA 85.17, QED 0.7
Compound (SMILES): CN(C)C(=O)c1ccc(-c2cncnc2NCCc2cnc[nH]2)cc1
InChIKey: VVJPFJASRWBUCN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 336.4, ALogP 2.22, HBA 5, HBD 2, PSA 86.8, QED 0.72
Compound (SMILES): CCN(CC)c1ccc(NS(=O)(=O)c2ccc(-c3coc(C)n3)cc2)c(C)c1
InChIKey: WGAVEJLWHSUIAE-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 399.52, ALogP 4.61, HBA 5, HBD 1, PSA 75.44, QED 0.63
Compound (SMILES): CCc1ccc(Cn2nnc(C(=O)Nc3ccc(OC)cc3OC)c2N)cc1
InChIKey: RMAKBSPXUVWQGH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 381.44, ALogP 2.74, HBA 7, HBD 2, PSA 104.29, QED 0.65
Compound (SMILES): CC1=[N+](C)c2ccc3ccccc3c2C1(C)C
InChIKey: FZBNRFHFAZCQNK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 224.33, ALogP 3.87, HBA 0, HBD 0, PSA 3.01, QED 0.6
Compound (SMILES): O=C(O)c1cc(N=Nc2ccc(-c3ccc(N=Nc4ccc(O)c(C(=O)O)c4)cc3)cc2)ccc1O
InChIKey: XFFSCOOTVXBLCK-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 482.45, ALogP 6.99, HBA 8, HBD 4, PSA 164.5, QED 0.21
Compound (SMILES): Cc1ccc(-c2cn3cccnc3n2)cc1NC(=O)c1ccc(Br)o1
InChIKey: HMAHWLRTAIIUQX-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 397.23, ALogP 4.31, HBA 5, HBD 1, PSA 72.43, QED 0.56
Compound (SMILES): COc1cccc2sc(N(C)c3ccccc3)nc12
InChIKey: PQCZYLWTHDSHDF-UHFFFAOYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 270.36, ALogP 4.07, HBA 4, HBD 0, PSA 25.36, QED 0.72
Compound (SMILES): CC(=O)Nc1cccc(-c2nnc(-c3ccc(C)cc3)o2)c1
InChIKey: PVSHWWYJTIESGI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 293.33, ALogP 3.67, HBA 4, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): c1ccc(CNc2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)cc1
InChIKey: YNTITAOCSQPPEA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 355.4, ALogP 4.64, HBA 5, HBD 1, PSA 56.27, QED 0.58
Compound (SMILES): CC(=O)c1ccccc1OCC(O)Cn1c(CO)nc2ccccc21
InChIKey: BTXVWPFLQAHRNL-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 340.38, ALogP 2.17, HBA 6, HBD 2, PSA 84.58, QED 0.64
Compound (SMILES): Oc1ccccc1CNCc1ccccc1O
InChIKey: ARMZYJYJGIRLRX-UHFFFAOYSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 229.28, ALogP 2.39, HBA 3, HBD 3, PSA 52.49, QED 0.75
Compound (SMILES): COc1cccc(Cn2c(=O)c(CCc3ccccc3)nc3cnc(OC)nc32)c1
InChIKey: HISQMAUZTVMJJO-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 402.45, ALogP 3.04, HBA 7, HBD 0, PSA 79.13, QED 0.47
Compound (SMILES): N=C(N)NS(=O)(=O)c1ccc(NC(=S)NC(=O)Cc2ccc(Cl)cc2)cc1
InChIKey: GSHHRJVKXATPBG-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: PUBCHEM_BIOASSAY: Fluorescence-based counterscreen for antagonists of the G-protein coupled receptor 7 (GPR7): cell-based high throughput dose response assay to identify antagonists of the melanin-concentrating hormone receptor 1 (MCHR1). (Class of assay: confirmatory) [Related pubchem assays: 1880 (Summary AID.), 2148 (Screening assay (MCHR1 antagonists).), 1952 (Screening assay (GPR7 antagonists).), 1861 (Screening assay (GPR7 antagonists).)]
Measurement: IC50 = 21793 nM (pChEMBL 4.659999847412109)
Descriptors: MW 425.92, ALogP 1.57, HBA 5, HBD 5, PSA 137.17, QED 0.28
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nn1cnnc1
InChIKey: UOWPKVIDUNKFOK-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 237.65, ALogP 1.71, HBA 4, HBD 2, PSA 71.84, QED 0.84
Compound (SMILES): COCCN=C(S)NNc1ccc(Cl)c(C(=O)O)c1
InChIKey: YSVVOFHVUXZJHQ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 303.77, ALogP 1.89, HBA 4, HBD 4, PSA 82.95, QED 0.21
Compound (SMILES): Nc1cc(C(=O)O)ccc1Nc1ccc(F)c(F)c1
InChIKey: AZCYFFCEHVYOIV-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 264.23, ALogP 2.99, HBA 3, HBD 3, PSA 75.35, QED 0.74
Compound (SMILES): CCOc1ccc(-c2nc(CSCC(=O)NC3CCCc4ccccc43)c(C)o2)cc1
InChIKey: QSQPGPRHGGCJFI-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 436.58, ALogP 5.48, HBA 5, HBD 1, PSA 64.36, QED 0.51
Compound (SMILES): Cc1nc(-c2cccc(NS(=O)(=O)c3ccc4ccccc4c3)c2)cs1
InChIKey: MJWKYFFHCJWVGJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 380.49, ALogP 5.07, HBA 4, HBD 1, PSA 59.06, QED 0.54
Compound (SMILES): C[N+]1(C)CCc2cc3c(cc2[C@@H]1[C@@H]1OC(=O)c2c1ccc1c2OCO1)OCO3
InChIKey: WDIQXKYUSINZME-RTBURBONSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 382.39, ALogP 2.73, HBA 6, HBD 0, PSA 63.22, QED 0.56
Compound (SMILES): O=C(c1ccc(=O)oc1)N1CCOCC1
InChIKey: YNKJZULRDBGWPX-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 209.2, ALogP 0.11, HBA 4, HBD 0, PSA 59.75, QED 0.66
Compound (SMILES): COc1ccc(OC)c(N/C=C2/C(=O)NC(=S)N(Cc3ccccc3)C2=O)c1
InChIKey: OYPIOUMSJHRHCA-PTNGSMBKSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 3539.7 nM (pChEMBL 5.449999809265137)
Descriptors: MW 397.46, ALogP 2.44, HBA 6, HBD 2, PSA 79.9, QED 0.44
Compound (SMILES): Cc1ccc(-c2cc(-c3ccccc3[N+](=O)[O-])[nH]n2)c(O)c1
InChIKey: ISGWAECIAOMLHH-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 295.3, ALogP 3.67, HBA 4, HBD 2, PSA 92.05, QED 0.57
Compound (SMILES): Cc1ccccc1NC1=NC(=O)/C(=C/c2cccn2-c2cccc(C(=O)O)c2)S1
InChIKey: MPTCEOZNPASCDH-UYRXBGFRSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 1089.97 nM (pChEMBL 5.960000038146973)
Descriptors: MW 403.46, ALogP 4.57, HBA 5, HBD 2, PSA 83.69, QED 0.62
Compound (SMILES): COc1ccc(-c2nc(CSCC(=O)N3CCc4ccccc43)c(C)o2)cc1OC
InChIKey: LNWIGEYGKIJRPD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 424.52, ALogP 4.49, HBA 6, HBD 0, PSA 64.8, QED 0.56
Compound (SMILES): Cc1ccc(Cn2c(Cc3ccccc3)nc3ccccc32)cc1
InChIKey: HLPBBOFOAYRJHN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 312.42, ALogP 4.98, HBA 2, HBD 0, PSA 17.82, QED 0.52
Compound (SMILES): CCC(=O)Nc1cccc(C(=O)/C=C/c2cccs2)c1
InChIKey: BFCOQJNZOOEOQI-CMDGGOBGSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 285.37, ALogP 3.99, HBA 3, HBD 1, PSA 46.17, QED 0.67
Compound (SMILES): C[N+]1(C)CCc2cc(O)c(O)cc2[C@H]1Cc1ccc(O)c(O)c1
InChIKey: GVPVDOISXSALCI-CQSZACIVSA-O
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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 316.38, ALogP 2.43, HBA 4, HBD 4, PSA 80.92, QED 0.51
Compound (SMILES): Cc1ccc(-n2nc(C)c3c2OC(N)=C(C#N)C3c2ccncc2)cc1
InChIKey: GYFKSPFETMFMKC-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 343.39, ALogP 3.1, HBA 6, HBD 1, PSA 89.75, QED 0.77
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccc(Cl)cc1)N(c1ccc(C)c(F)c1)C(=O)C2
InChIKey: RFFNLBOSZYLRQK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 425.89, ALogP 5.48, HBA 3, HBD 0, PSA 38.77, QED 0.55
Compound (SMILES): O=C(CSc1ccc(-c2ccco2)nn1)NCc1ccc(Cl)cc1
InChIKey: QUZQIRUHTIRDQR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 359.84, ALogP 3.8, HBA 5, HBD 1, PSA 68.02, QED 0.68
Compound (SMILES): CC(=O)Nc1ccc2nc(SCCOc3ccccc3)sc2c1
InChIKey: BJNVAPBLFOEGNG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 344.46, ALogP 4.43, HBA 5, HBD 1, PSA 51.22, QED 0.53
Compound (SMILES): C[C@@H](C(=O)Nc1ccc2ccccc2c1)[C@@H]1C[C@@]1(C)[C@@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIKey: PMQPWUPXHSFOLR-HRDSQJOASA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 492.62, ALogP 7.11, HBA 3, HBD 2, PSA 67.43, QED 0.28
Compound (SMILES): C[N+](C)(C)CCC(=O)c1cccc2ccccc12
InChIKey: WZJKPXZLQTXALB-UHFFFAOYSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 242.34, ALogP 3.12, HBA 1, HBD 0, PSA 17.07, QED 0.59
Compound (SMILES): COc1ccc(C(=O)Nc2ccc3nc(SCC(=O)N4CCCc5ccccc54)sc3c2)cc1
InChIKey: BZWMAYIJDHGNEQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 489.62, ALogP 5.63, HBA 6, HBD 1, PSA 71.53, QED 0.36
Compound (SMILES): Cc1nc2c(o1)CCc1ccccc1C2N1CCN(C)CC1.O=C(O)/C=C\C(=O)O
InChIKey: KHQCRJUIMBXDCY-BTJKTKAUSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P41235
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of Hepatocyte nuclear factor 4 (HNF4) dimerization. (Class of assay: confirmatory) 
Measurement: IC50  39853 nM (pChEMBL 4.400000095367432)
Descriptors: MW 297.4, ALogP 2.42, HBA 4, HBD 0, PSA 32.51, QED 0.81
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2oc(C(=O)N3CCOCC3)c(C)c2c1
InChIKey: OMMIIOOSGJNOJH-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 380.47, ALogP 2.24, HBA 5, HBD 0, PSA 80.06, QED 0.79
Compound (SMILES): CC(=O)c1ccc(NC(=O)CSc2ccc(-c3ccc4c(c3)OCO4)nn2)cc1
InChIKey: RPKAUPPBUUOVJT-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 407.45, ALogP 3.81, HBA 7, HBD 1, PSA 90.41, QED 0.49
Compound (SMILES): CSc1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccccc1S2.O=C(O)/C=C\C(=O)O
InChIKey: IWDBEHWZGDSFHR-BTJKTKAUSA-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 356.56, ALogP 4.4, HBA 4, HBD 0, PSA 6.48, QED 0.74
Compound (SMILES): CCOc1cc(CNC2CCCC2)cc(Cl)c1OCc1ccccc1.Cl
InChIKey: KLSPZLXLGJCLRB-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: HTS Image-Based Screen for Antagonists of the DOR Receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID2133]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 359.9, ALogP 5.35, HBA 3, HBD 1, PSA 30.49, QED 0.69
Compound (SMILES): COc1ccccc1NC(=O)c1ccc(COc2ccccc2OC)o1
InChIKey: VIBLFMAYNLVULP-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 353.37, ALogP 4.13, HBA 5, HBD 1, PSA 69.93, QED 0.69
Compound (SMILES): COc1ccccc1N(CC(=O)NCCc1ccccc1)S(C)(=O)=O
InChIKey: CGZSCKCBKQAEKB-UHFFFAOYSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 362.45, ALogP 1.82, HBA 4, HBD 1, PSA 75.71, QED 0.78
Compound (SMILES): Cc1ccccc1OCCCn1c(=O)sc2ccccc21
InChIKey: VDMDAIAKZNLKEY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 299.39, ALogP 3.84, HBA 4, HBD 0, PSA 31.23, QED 0.67
Compound (SMILES): COCCN(CCOC)c1nc(N)c2c(N)nc3c(c2c1C#N)CC(=O)N3Cc1ccc(Cl)cc1
InChIKey: SSUBMHZFJWRBSP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 495.97, ALogP 2.51, HBA 9, HBD 2, PSA 143.62, QED 0.46
Compound (SMILES): CCCc1cc(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)n2c(nc3ccccc32)c1C#N
InChIKey: BIBFLLLNJYZYLQ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 510.62, ALogP 4.84, HBA 8, HBD 1, PSA 97.12, QED 0.32
Compound (SMILES): COc1cccc(NC(=N)Nc2nc(O)cc(C(F)(F)F)n2)c1
InChIKey: VWRFVKYVVDZESE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 327.27, ALogP 2.67, HBA 5, HBD 4, PSA 103.15, QED 0.51
Compound (SMILES): CC(C)CC(=O)NN=C(S)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: ILRXTDYDJJHFKG-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 330.44, ALogP 1.11, HBA 4, HBD 4, PSA 113.65, QED 0.28
Compound (SMILES): Cc1ccc(-c2nc(CS(=O)(=O)CC(=O)N3CCCCCC3)c(C)o2)cc1
InChIKey: HCRQENUCESZUGG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 390.51, ALogP 3.28, HBA 5, HBD 0, PSA 80.48, QED 0.78
Compound (SMILES): CCC(=O)N(Cc1ccco1)c1nc(-c2cc(OC)ccc2OC)cs1
InChIKey: KXBMZNUJHVTQSV-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 372.45, ALogP 4.36, HBA 6, HBD 0, PSA 64.8, QED 0.62
Compound (SMILES): COc1cc(OC)cc(C(=O)N2CCN(Cc3ccccc3C(F)(F)F)CC2)c1
InChIKey: JYZGTYPWUNFLRA-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 408.42, ALogP 3.68, HBA 4, HBD 0, PSA 42.01, QED 0.76