lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2cc(-c3ccccc3)c3cc(Cl)ccc3n2)cc1
InChIKey: STFRNQJMPQIRPD-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK6
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 345.83, ALogP 6.23, HBA 2, HBD 0, PSA 22.12, QED 0.44
Compound (SMILES): O=C(N/N=C/c1cc(Cl)cc([N+](=O)[O-])c1O)NC12CC3CC(CC(C3)C1)C2
InChIKey: AXQVJJCOODMTHW-AWQFTUOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 392.84, ALogP 3.56, HBA 5, HBD 3, PSA 116.86, QED 0.41
Compound (SMILES): CCOc1cccc(Oc2c(Cl)cnn(Cc3cccc4ccccc34)c2=O)c1
InChIKey: IRDDWBBHNGQUSY-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity against human NPBWR1 expressed in HEK293 cells co-expressing Gqi3 assessed as inhibition of agonist-induced response by FLIPR assay
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 406.87, ALogP 5.29, HBA 5, HBD 0, PSA 53.35, QED 0.44
Compound (SMILES): CN(C(=O)c1cccc(S(C)(=O)=O)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: BLXLJNOSNGNDSY-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) 
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 428.47, ALogP 0.85, HBA 7, HBD 2, PSA 135.33, QED 0.62
Compound (SMILES): CN(CCN)C(=O)c1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc3ccccc23)c1
InChIKey: DADQIQQXJSXLAV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RET
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 484.6, ALogP 5, HBA 5, HBD 3, PSA 105.28, QED 0.36
Compound (SMILES): C=CCO/C(O)=C1\C(C)=NC(SCC(=O)OCC)=C(C#N)C1c1ccc(O)c(OC)c1
InChIKey: DZNMOYWKMQBECS-ZBJSNUHESA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 444.51, ALogP 3.96, HBA 9, HBD 2, PSA 121.37, QED 0.33
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c(O)c1
InChIKey: NERHXBMOXUNYBH-XQNSMLJCSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 460.56, ALogP 2.02, HBA 7, HBD 2, PSA 111.54, QED 0.46
Compound (SMILES): CC1CCCCC1N(C(=O)c1cc(C2CC2)on1)C1CCOCC1
InChIKey: GRIJGLMNIRAJPK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose-response cell-based counterscreen assay to identify agonists of the Sphingosine 1-Phosphate Receptor 3 (S1P3): Sphingosine 1-Phosphate Receptor 2 (S1P2) agonist assay. (Class of assay: confirmatory) 
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 332.44, ALogP 3.75, HBA 4, HBD 0, PSA 55.57, QED 0.84
Compound (SMILES): CCOc1cc(/C=N/Nc2cc(C)nc(-n3nc(C)cc3C)n2)ccc1O
InChIKey: ZRWQBDNMCSPGLI-RGVLZGJSSA-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 366.43, ALogP 3.14, HBA 8, HBD 2, PSA 97.45, QED 0.51
Compound (SMILES): C=CCc1cccc(/C=N/c2cc(Br)ccc2O)c1O
InChIKey: AVBMFCOVWKTUBV-VCHYOVAHSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 332.2, ALogP 4.34, HBA 3, HBD 2, PSA 52.82, QED 0.65
Compound (SMILES): C=CCNC(=S)N/N=C(\C)c1ccc(-n2ccnc2)cc1
InChIKey: WQKICPXULLINDG-LDADJPATSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 299.4, ALogP 2.25, HBA 4, HBD 2, PSA 54.24, QED 0.38
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N/N=C/c3ccc([N+](=O)[O-])cc3)c(C)c2c1
InChIKey: NHULWFAIZSXIMX-VXLYETTFSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 336.35, ALogP 3.46, HBA 4, HBD 2, PSA 100.39, QED 0.43
Compound (SMILES): Fc1cccc(/C=N/Nc2ccccn2)c1
InChIKey: NTRHTBHCKTXPRF-OQLLNIDSSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 215.23, ALogP 2.67, HBA 3, HBD 1, PSA 37.28, QED 0.63
Compound (SMILES): COc1ccc2c(Cl)c(C(=O)N/N=C/c3c(C)[nH]c4ccccc34)sc2c1
InChIKey: BCDSMPIHIRYKQV-LSHDLFTRSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 397.89, ALogP 5.12, HBA 4, HBD 2, PSA 66.48, QED 0.37
Compound (SMILES): O=C(COc1ccccc1C(=O)N/N=C\c1ccc(O)c(O)c1)N/N=C/c1ccc(O)c(O)c1
InChIKey: JWOZYIUEZDYFNK-OEBRIAQWSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 464.43, ALogP 1.8, HBA 9, HBD 6, PSA 173.07, QED 0.17
Compound (SMILES): Cc1sc(N/N=C/c2cc([N+](=O)[O-])ccc2O)nc1-c1ccccc1
InChIKey: RSWAAYGPQYNSHK-VCHYOVAHSA-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 354.39, ALogP 4.18, HBA 7, HBD 2, PSA 100.65, QED 0.41
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc3ccccc23)n(-c2cccc(C(=O)NCC#N)c2)n1
InChIKey: DILZQOYOWSNWDQ-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78368
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G2
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 466.55, ALogP 5.22, HBA 5, HBD 3, PSA 111.84, QED 0.35
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3csc4c(C#CCN(C)C)cnc(N)c34)cc2)c1
InChIKey: NRGYZNJPCGRCLV-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: GSK3A
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 455.59, ALogP 5.41, HBA 5, HBD 3, PSA 83.28, QED 0.36
Compound (SMILES): CCCc1nc2ccc(Cl)cn2c1Cc1ccsc1
InChIKey: WAPNYVXXGZTVLQ-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 59270 nM (pChEMBL 4.230000019073486)
Descriptors: MW 290.82, ALogP 4.59, HBA 3, HBD 0, PSA 17.3, QED 0.69
Compound (SMILES): O=C(O)c1ccccc1Nc1ncnc(Nc2cccc(F)c2)n1
InChIKey: UMYBAQLXZPEUQW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP4K4
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 325.3, ALogP 3.2, HBA 6, HBD 3, PSA 100.03, QED 0.66
Compound (SMILES): CCn1c(SCC(=O)N/N=C/c2ccc(C)s2)nc2ccccc21
InChIKey: JWMFDSXQRIZQEI-VCHYOVAHSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 358.49, ALogP 3.67, HBA 6, HBD 1, PSA 59.28, QED 0.42
Compound (SMILES): COc1cccc(/C=N/c2ccc3c(c2)OCCO3)c1O
InChIKey: IIJBMHBXGVHQNS-LICLKQGHSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 285.3, ALogP 2.92, HBA 5, HBD 1, PSA 60.28, QED 0.88
Compound (SMILES): NC(=S)N/N=C/c1ncc(C(F)(F)F)cc1Cl
InChIKey: WSXXMOKRJVTMCX-CRKCGEKBSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 282.68, ALogP 1.92, HBA 3, HBD 2, PSA 63.3, QED 0.49
Compound (SMILES): COCC/N=c1\scc(-c2cccs2)n1/N=C/c1ccc(O)c(O)c1O
InChIKey: RFMNRVRJCACEGK-PZFQXLDKSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: PUBCHEM_BIOASSAY: Fluorescence-based counterscreen for agonists of NPY-Y1: cell-based high-throughput dose response assay for agonists of NPY-Y2. (Class of assay: confirmatory) [Related pubchem assays: 1359 (Screening assay (NPY-Y2 potentiators or agonists).), 1304 (Screening assay (NPY-Y1 potentiators or agonists).), 1704 (Screening assay (CNGC inhibitors).), 1697 (Screening assay (NPY-Y1 agonists).)]
Measurement: EC50 = 19286 nM (pChEMBL 4.710000038146973)
Descriptors: MW 391.47, ALogP 2.82, HBA 9, HBD 3, PSA 99.57, QED 0.34
Compound (SMILES): CCCC(=O)Nc1n[nH]c2nnc(-c3cccc(F)c3F)cc12
InChIKey: BQWACEUCYSZDBQ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSF1R
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 317.3, ALogP 3.04, HBA 4, HBD 2, PSA 83.56, QED 0.77
Compound (SMILES): COc1cc(/C=N/NC(=O)NC23CC4CC(CC(C4)C2)C3)ccc1OCC(N)=O
InChIKey: QBFXAEPAPGFVNM-FOKLQQMPSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 400.48, ALogP 2.16, HBA 5, HBD 3, PSA 115.04, QED 0.48
Compound (SMILES): CC(C)/C=N/NC1=NC(=O)C(Cc2ccc(SC(F)F)cc2)S1
InChIKey: WWPQKMOSPVDZSZ-QGMBQPNBSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 357.45, ALogP 3.77, HBA 5, HBD 1, PSA 53.82, QED 0.48
Compound (SMILES): COCCCNC(=S)N/N=C/c1ccc2ccccc2c1
InChIKey: AOUMYHLJKLXDAP-LDADJPATSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 301.42, ALogP 2.67, HBA 3, HBD 2, PSA 45.65, QED 0.37
Compound (SMILES): Cc1ccccc1-c1cccc2nccn12
InChIKey: KKBGOEDJXYSSBS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FLT1
Measurement: Ki = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 208.26, ALogP 3.31, HBA 2, HBD 0, PSA 17.3, QED 0.6
Compound (SMILES): CCn1c2ccccc2c2cc(/C=N/NC(=O)c3ccccc3)ccc21
InChIKey: XOSCAFZLXOPHJA-HZHRSRAPSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 341.41, ALogP 4.58, HBA 3, HBD 1, PSA 46.39, QED 0.43
Compound (SMILES): C/C(=N\Nc1ccc([N+](=O)[O-])cc1)c1cccc(N)c1
InChIKey: GTMZLJUZLZQSLC-MHWRWJLKSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 270.29, ALogP 3.01, HBA 5, HBD 2, PSA 93.55, QED 0.39
Compound (SMILES): COc1cccc(/C=N/NC(=S)Nc2cccc(S(=O)(=O)N(C)C)c2)c1
InChIKey: ILFLTBKHEQYAQM-LDADJPATSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 392.51, ALogP 2.27, HBA 5, HBD 2, PSA 83.03, QED 0.45
Compound (SMILES): CN(C)CCCN(C)C(=O)C1Cc2[nH]cnc2C2(CCCCC2)N1
InChIKey: SQRAVABXQOSXPH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK9
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 333.48, ALogP 1.49, HBA 4, HBD 2, PSA 64.26, QED 0.86
Compound (SMILES): COc1ccc(NC(=O)c2cc3ccc(O)cc3o/c2=N\O)cc1
InChIKey: MICKFILEHZWQCP-ZPHPHTNESA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 326.31, ALogP 2.69, HBA 6, HBD 3, PSA 104.29, QED 0.51
Compound (SMILES): Cc1cc(O)nc(N/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)n1
InChIKey: JZCFUNASIUTFIP-MKMNVTDBSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 307.7, ALogP 2.5, HBA 7, HBD 2, PSA 113.54, QED 0.51
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2ccc(N(C)C)cc2)c2ccccc2n1
InChIKey: RAJTWEMOOOCTGR-FYJGNVAPSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 332.41, ALogP 3.37, HBA 4, HBD 1, PSA 57.59, QED 0.59
Compound (SMILES): C[C@@H]1[C@H](C)[C@H](c2ccc3c(c2)OCO3)O[C@H]1c1ccc2c(c1)OCO2
InChIKey: QFUXQRHAJWXPGP-BINDOVRGSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of human JNK2alpha2 using GST-c-jun (1 to 221) as substrate preincubated for 30 mins before [gamma-32P]-ATP addition measured after 10 mins by liquid scintillation counting
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 340.38, ALogP 4.23, HBA 5, HBD 0, PSA 46.15, QED 0.82
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)n1)Nc1ccnc2c(C(F)(F)F)cccc12
InChIKey: FBWWNLBZZFVRQY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK3
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 400.28, ALogP 5.31, HBA 3, HBD 2, PSA 66.91, QED 0.57
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(NC(=O)c2csc3ncnc(N)c23)cc1
InChIKey: QPORZABOFXPRHM-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSF1R
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 418.48, ALogP 4.48, HBA 6, HBD 4, PSA 122.03, QED 0.39
Compound (SMILES): Nc1n[nH]c2c(Cl)cccc12
InChIKey: HNISSRAYDSNHNN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PLK3
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 167.6, ALogP 1.8, HBA 2, HBD 2, PSA 54.7, QED 0.63
Compound (SMILES): c1ccc(COc2ccc(Nc3ncnc4ccccc34)cc2)cc1
InChIKey: CQXFMKMVOOUGSS-UHFFFAOYSA-N
Target: Megakaryocyte-associated tyrosine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P42679
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MATK
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 327.39, ALogP 4.95, HBA 4, HBD 1, PSA 47.04, QED 0.56
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2cccnc2)cc1COc1ccc([N+](=O)[O-])cc1
InChIKey: MXVITEIGVPNTBI-FSJBWODESA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 406.4, ALogP 3.34, HBA 7, HBD 1, PSA 115.95, QED 0.35
Compound (SMILES): CN(C)c1ccc(-c2cc(-c3ccc([N+](=O)[O-])cc3)nc(NS(=O)(=O)c3ccc(N)cc3)n2)cc1
InChIKey: OBHMNLIBIPFXCY-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: IKBKE
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 490.55, ALogP 4.17, HBA 8, HBD 2, PSA 144.35, QED 0.22
Compound (SMILES): CC(=O)NC1CCCC(Nc2nc(Cl)cc(-c3c[nH]c4ncccc34)n2)C1
InChIKey: SKKRZILJUKYLJS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP4K4
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 384.87, ALogP 3.53, HBA 5, HBD 3, PSA 95.59, QED 0.6
Compound (SMILES): O=C(N/N=C/C=C/c1ccco1)c1ccncc1
InChIKey: PDDIWLUJAMUWCT-AIBSJQBZSA-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 241.25, ALogP 2.1, HBA 4, HBD 1, PSA 67.49, QED 0.66
Compound (SMILES): COc1cc(/C=N/NC(=O)c2cc(O)cc(O)c2)ccc1OC(=O)c1ccccc1
InChIKey: IBAJQZZCCHZACD-YDZHTSKRSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 406.39, ALogP 3.09, HBA 7, HBD 3, PSA 117.45, QED 0.25
Compound (SMILES): Cc1nc2ccccc2n1CC(=O)N/N=C\C=C\c1ccccc1
InChIKey: OBRIRPAPWWRYPO-WAYKPHQQSA-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 318.38, ALogP 3.16, HBA 4, HBD 1, PSA 59.28, QED 0.58
Compound (SMILES): CCOC(=O)c1c(C)oc2c1c(/C=N/Cc1ccccn1)c(O)c1ccccc12
InChIKey: PJLYIVZSINHMIU-ZMOGYAJESA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 388.42, ALogP 4.79, HBA 6, HBD 1, PSA 84.92, QED 0.39
Compound (SMILES): O=C(Cn1c2ccccc2c(=O)c2ccccc21)N/N=C/c1cc([N+](=O)[O-])ccc1N1CCCCC1
InChIKey: CTGBYKAHHPGOAN-OGLMXYFKSA-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 483.53, ALogP 4.2, HBA 7, HBD 1, PSA 109.84, QED 0.19
Compound (SMILES): Cc1c(C(=O)O)cccc1-c1ccc(/C=N/n2cnnc2)o1
InChIKey: BHHMSGPGEPLOCX-CNHKJKLMSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 296.29, ALogP 2.43, HBA 6, HBD 1, PSA 93.51, QED 0.75
Compound (SMILES): CC(CNc1ccc(Oc2ccccc2)cc1)C(=O)O
InChIKey: YQYFKQZCAMRFDI-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule Activators of Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) 
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 271.32, ALogP 3.61, HBA 3, HBD 2, PSA 58.56, QED 0.84
Compound (SMILES): O=CN/N=C/c1c(O)ccc2ccccc12
InChIKey: ARGMWTRVKNOTRD-NTUHNPAUSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 214.22, ALogP 1.63, HBA 3, HBD 2, PSA 61.69, QED 0.46
Compound (SMILES): NCc1cc(Nc2ncnc(-c3ccccc3)n2)ccc1O
InChIKey: PJPRVHYLYNCEGA-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSF1R
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 293.33, ALogP 2.45, HBA 6, HBD 3, PSA 96.95, QED 0.64
Compound (SMILES): Clc1cc(-c2c[nH]c3ncccc23)nc(NC2CCOCC2)n1
InChIKey: LCHCSKHPVCDXAU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SYK
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 329.79, ALogP 3.26, HBA 5, HBD 2, PSA 75.72, QED 0.72
Compound (SMILES): COc1ccc(/C=N/NC(=O)Cn2c(Cc3ccc(OC)c(OC)c3)nc3ccccc32)cc1
InChIKey: MAQXVTMREDDJPB-JVWAILMASA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 458.52, ALogP 3.8, HBA 7, HBD 1, PSA 86.97, QED 0.3
Compound (SMILES): Cc1cc(NCCCCCCCNc2cc(C)nc3cc(N)ccc23)c2ccc(N)cc2n1
InChIKey: QZWSSKXXZSJIMA-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of recombinant human NQO2 expressed in Escherichia coli BL21 (DE3) using DCPIP as substrate
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 442.61, ALogP 6.04, HBA 6, HBD 4, PSA 101.88, QED 0.18
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)Cn3cc(CCCCCN)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@@H](CCSC)n3cc(CCO)nn3)CC2)n1
InChIKey: DIBIFEUWLXJTSN-IONAWPRUSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 1222.66
Compound (SMILES): CC/N=C1\S/C(=C\c2ccc(N3CCOCC3)cc2C)C(=O)N1CC
InChIKey: TUEKESDIBHUJCX-CJGMICOPSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 359.5, ALogP 3.14, HBA 5, HBD 0, PSA 45.14, QED 0.77
Compound (SMILES): O=C(O)/C(=C/c1ccccc1)c1ccccc1
InChIKey: BIDDLDNGQCUOJQ-SDNWHVSQSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of human recombinant AKR1C1 expressed in Escherichia coli assessed as decrease in oxidation of 1-acenaphthenol substrate by spectrophotometric analysis
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 224.26, ALogP 3.31, HBA 1, HBD 1, PSA 37.3, QED 0.64
Compound (SMILES): Nc1ncc(-c2cnn(CCO)c2)c2scc(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)c12
InChIKey: WPHKIQPVPYJNAX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK3
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 488.55, ALogP 5.18, HBA 7, HBD 4, PSA 118.09, QED 0.26
Compound (SMILES): C/C(=N\NC(=O)c1ccccn1)c1ccc(Cl)cc1
InChIKey: STWMEWBDLVLPJS-LICLKQGHSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 273.72, ALogP 2.89, HBA 3, HBD 1, PSA 54.35, QED 0.69
Compound (SMILES): O=C(N/N=C/c1ccccn1)c1cc(-c2ccc3ccccc3c2)[nH]n1
InChIKey: MPKRSBLEPUYVPU-LPYMAVHISA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 341.37, ALogP 3.39, HBA 4, HBD 2, PSA 83.03, QED 0.44
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C(=O)N/N=C\c2ccccc2O)c1C
InChIKey: VATKTUGIORRSPI-NVMNQCDNSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 329.36, ALogP 2.28, HBA 5, HBD 3, PSA 103.78, QED 0.44
Compound (SMILES): N#CCC(=O)N/N=C/c1cn(Cc2ccc3ccccc3c2)c2ccccc12
InChIKey: LMPUBIQNBMZJGK-AFUMVMLFSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 366.42, ALogP 4.21, HBA 4, HBD 1, PSA 70.18, QED 0.42
Compound (SMILES): O=C(N/N=C/c1ccc(OC(=O)c2ccccc2Cl)cc1)c1ccc(O)cc1
InChIKey: WHROHZUVTXKXLT-YDZHTSKRSA-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 394.81, ALogP 4.03, HBA 5, HBD 2, PSA 87.99, QED 0.3
Compound (SMILES): CCC(C#N)c1c(Cl)cnn(Cc2cccc3ccccc23)c1=O
InChIKey: VAAIZWFDRVDVQE-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based counterscreen for antagonists of the G-protein coupled receptor 7 (GPR7): cell-based dose response assay to identify antagonists of the melanin-concentrating hormone receptor 1 (MCHR1) Set 6. (Class of assay: confirmatory) 
Measurement: IC50  2170 nM (pChEMBL 5.664000034332275)
Descriptors: MW 337.81, ALogP 4.12, HBA 4, HBD 0, PSA 58.68, QED 0.72
Compound (SMILES): CCOc1ccccc1/N=C1\SC(CC(=O)Nc2ccc(OC)cc2OC)C(=O)N1CCC1=CCCCC1
InChIKey: TZKJBEKVGWESCA-YCNYHXFESA-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 537.68, ALogP 5.95, HBA 7, HBD 1, PSA 89.46, QED 0.36
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3csc4c(C#CCCCCCCCCN)cnc(N)c34)cc2)c1
InChIKey: VSVWQTDDGQSGHP-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKAA1
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 525.72, ALogP 7.54, HBA 5, HBD 4, PSA 106.06, QED 0.13
Compound (SMILES): Cn1cc(-c2cc3nc(Br)cnc3[nH]2)c2ccccc21
InChIKey: BKBCSMDCCAWWNC-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ALK
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 327.19, ALogP 3.88, HBA 3, HBD 1, PSA 46.5, QED 0.58
Compound (SMILES): CCCC/C(=N\CCc1c(C)[nH]c2ccccc12)C1=C(O)CC(c2ccccc2)CC1=O
InChIKey: DGNGUAAUDHCQSZ-XLVZBRSZSA-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 428.58, ALogP 6.61, HBA 3, HBD 2, PSA 65.45, QED 0.4
Compound (SMILES): CC(C)Oc1ccc(CNC(=S)N/N=C/c2cccnc2)cc1
InChIKey: XIIGCTAOANXTKS-UDWIEESQSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 328.44, ALogP 2.87, HBA 4, HBD 2, PSA 58.54, QED 0.49
Compound (SMILES): Sc1nnc(-c2cc(-c3ccccc3)[nH]n2)n1/N=C/c1c2ccccc2cc2ccccc12
InChIKey: WCLOWKRTLPNLSV-JVWAILMASA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 446.54, ALogP 5.81, HBA 6, HBD 2, PSA 71.75, QED 0.2
Compound (SMILES): NC(=O)c1cc2c(-c3ccc(Br)cc3)cncc2s1
InChIKey: VTQQYBGURNVVFE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK14
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 333.21, ALogP 3.82, HBA 3, HBD 1, PSA 55.98, QED 0.77
Compound (SMILES): Cc1cc(C)c(OCC(=O)N/N=C/c2ccc3c(c2)OCO3)c(C)c1
InChIKey: GNSXDQBHZHZWKY-AWQFTUOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 340.38, ALogP 2.87, HBA 5, HBD 1, PSA 69.15, QED 0.67
Compound (SMILES): Cc1nccn2c(-c3ccnc(NCCC(C)(C)O)n3)c(-c3ccc(F)cc3F)nc12
InChIKey: YPDWGKSFVMASOZ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ALK
Measurement: Ki > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 424.46, ALogP 4.01, HBA 7, HBD 2, PSA 88.23, QED 0.49
Compound (SMILES): COc1ccc(-c2nnc(SCc3nc4ccsc4c(=O)[nH]3)[nH]2)cc1
InChIKey: RKQOFXMWGXHLKL-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of APOBEC3A DNA Deaminase via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) 
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 371.45, ALogP 3.07, HBA 7, HBD 2, PSA 96.55, QED 0.52
Compound (SMILES): CC1=C(C#N)C(=O)N(CCO)C(=O)/C1=N\c1ccc(N(C)C)cc1
InChIKey: ILAVYGWISWLOII-CYVLTUHYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 326.36, ALogP 1.03, HBA 6, HBD 1, PSA 97, QED 0.83
Compound (SMILES): CN(C)c1ccc(-c2nc3sccn3c2-c2ccnc(Nc3cccc(N4CCOCC4)c3)n2)cc1NC(=O)c1ccccc1
InChIKey: IBPSHHSPUPWXHN-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RPS6KA3
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 616.75, ALogP 6.42, HBA 10, HBD 2, PSA 99.92, QED 0.2
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc3ccccc23)n(-c2cccc(C(=O)NCCOCCO)c2)n1
InChIKey: KUVNSIJSYBSMJX-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKAA1
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 515.61, ALogP 4.71, HBA 6, HBD 4, PSA 117.51, QED 0.24
Compound (SMILES): COc1ccc(/N=C/C2=C(O)c3ccccc3CC2)cc1
InChIKey: NUPHIEHCJSMMIF-XDHOZWIPSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 279.34, ALogP 4.31, HBA 3, HBD 1, PSA 41.82, QED 0.85
Compound (SMILES): C/C(=N\NC(=S)Nc1cccc(C)c1)c1cc2ccccc2o1
InChIKey: SAIXYCIKEWSEGP-DEDYPNTBSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 323.42, ALogP 4.45, HBA 3, HBD 2, PSA 49.56, QED 0.42
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(Cc3cccc4ccccc34)c2=O)c(F)c1F
InChIKey: WIFNRTNBZKQLPL-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based counterscreen for antagonists of the G-protein coupled receptor 7 (GPR7): cell-based dose response assay to identify antagonists of the melanin-concentrating hormone receptor 1 (MCHR1) Set 5. (Class of assay: confirmatory) 
Measurement: IC50  2050 nM (pChEMBL 5.688000202178955)
Descriptors: MW 428.82, ALogP 5.18, HBA 5, HBD 0, PSA 53.35, QED 0.44
Compound (SMILES): CC(/C=C/c1ccco1)=N/NC(=O)Cc1cccs1
InChIKey: WWZGIVAVMKNQTL-XQPUDBDJSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 274.35, ALogP 3.09, HBA 4, HBD 1, PSA 54.6, QED 0.67
Compound (SMILES): CCOC(=O)C(C#N)c1c(Cl)c(Br)nn(Cc2cccc3ccccc23)c1=O
InChIKey: TVYVEHIMMOXTDR-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose response cell-based screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7) Set 5. (Class of assay: confirmatory) 
Measurement: IC50  1450 nM (pChEMBL 5.839000225067139)
Descriptors: MW 460.72, ALogP 4.03, HBA 6, HBD 0, PSA 84.98, QED 0.54
Compound (SMILES): CCOC(=O)Cn1/c(=N/C(=O)c2ccc([N+](=O)[O-])s2)sc2ccccc21
InChIKey: UQWRSLMQKWKVDL-MSUUIHNZSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Orthogonal Assay: SK-MEL-5 CTG Assay Measured in Cell-Based System Using Plate Reader - 2084-02_Inhibitor_Dose_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 6025 nM (pChEMBL 5.21999979019165)
Descriptors: MW 391.43, ALogP 2.98, HBA 8, HBD 0, PSA 103.8, QED 0.38
Compound (SMILES): COc1ccc(/C=N/NC(=S)SC)cc1OC
InChIKey: BNISWIWBOJQPPO-KPKJPENVSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 270.38, ALogP 2.28, HBA 5, HBD 1, PSA 42.85, QED 0.52
Compound (SMILES): O=C(c1ccccc1)c1ccc(C(c2c(O)c3ccccc3oc2=O)c2c(O)c3ccccc3oc2=O)cc1
InChIKey: RWJGGLMZTPAXFX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity preincubated for 30 mins followed by 5'-end 32P-labeled linear double-stranded oligonucleotide addition
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 516.51, ALogP 5.72, HBA 7, HBD 2, PSA 117.95, QED 0.22
Compound (SMILES): COc1cccc(/C=N/Nc2cc(N3CCOCC3)ncn2)c1O
InChIKey: MMOIGPFXJOLRFW-VXLYETTFSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 329.36, ALogP 1.47, HBA 8, HBD 2, PSA 92.1, QED 0.63
Compound (SMILES): CSC(=S)N/N=C(\C)c1ccccc1
InChIKey: DAMFAIOELYWARL-DHZHZOJOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: uHTS identification of small molecule antagonists of the kappa opioid receptor via a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2136, AID2285, AID2495, AID434981, AID463105, AID488826, AID488935]
Measurement: IC50 = 8370 nM (pChEMBL 5.079999923706055)
Descriptors: MW 224.35, ALogP 2.65, HBA 3, HBD 1, PSA 24.39, QED 0.47
Compound (SMILES): COCCn1/c(=N/C(=O)c2cc3ccccc3oc2=O)sc2cc(S(N)(=O)=O)ccc21
InChIKey: OLMLBVSFBSIISE-XDOYNYLZSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 459.51, ALogP 1.84, HBA 8, HBD 1, PSA 133.96, QED 0.45
Compound (SMILES): COc1ccc(Br)cc1/C=c1\sc2nc(-c3ccco3)nn2c1=O
InChIKey: ADCWLBBZUYYUKS-JYRVWZFOSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 404.25, ALogP 2.73, HBA 7, HBD 0, PSA 69.63, QED 0.53
Compound (SMILES): N#CC1=C(c2ccccc2)CC(c2ccc(Cl)cc2)C(C(=O)c2ccccc2)C1=O
InChIKey: JBRASADWXDKCLJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RET
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 411.89, ALogP 5.87, HBA 3, HBD 0, PSA 57.93, QED 0.4
Compound (SMILES): C/C(=N/NC(=S)Nc1cccc(C)c1)c1cccc([N+](=O)[O-])c1
InChIKey: FLYCVWRAAKZMQN-PDGQHHTCSA-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 328.4, ALogP 3.61, HBA 4, HBD 2, PSA 79.56, QED 0.39
Compound (SMILES): CC(C)Oc1ccc(Br)cc1/C=N\NC(N)=S
InChIKey: TVZYYGAUFPXOTO-NSIKDUERSA-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 316.22, ALogP 2.4, HBA 3, HBD 2, PSA 59.64, QED 0.51
Compound (SMILES): CCCOc1ccc(/C=c2\sc3nc(-c4ccco4)nn3c2=O)cc1OCC
InChIKey: CSPFHQICWWLYPK-ATVHPVEESA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 397.46, ALogP 3.15, HBA 8, HBD 0, PSA 78.86, QED 0.48
Compound (SMILES): CCOc1cccc(/C=N/NC(=S)NCCN2CCOCC2)c1O
InChIKey: KINSNCSRJDZESF-LDADJPATSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 352.46, ALogP 0.92, HBA 6, HBD 3, PSA 78.35, QED 0.38
Compound (SMILES): O=c1/c(=C/c2ccccn2)sc2nc3ccccc3n12
InChIKey: WCIVOCKEAKOYBX-LCYFTJDESA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 279.32, ALogP 1.85, HBA 5, HBD 0, PSA 47.26, QED 0.53
Compound (SMILES): O=C(N/N=C/c1cccnc1)c1ccc2c(c1)OCO2
InChIKey: GFFQSFBDACWYHV-LZYBPNLTSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 269.26, ALogP 1.57, HBA 5, HBD 1, PSA 72.81, QED 0.68
Compound (SMILES): CS(=O)(=O)N(Cc1ccc2[nH]c(=O)c3cccn3c2c1)C1CC1
InChIKey: MIKAKZKNMYZLDX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PLK3
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 331.4, ALogP 1.7, HBA 4, HBD 1, PSA 74.65, QED 0.79
Compound (SMILES): O=C(N/N=C/c1ccncc1)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1
InChIKey: CADKYGMJVXBBEV-YDZHTSKRSA-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 378.82, ALogP 3.75, HBA 4, HBD 2, PSA 83.45, QED 0.52
Compound (SMILES): Cn1ccc(=Nc2ccc(NC(=O)c3ccc(/N=c4\ccn(C)c5ccc([N+](=O)[O-])cc45)cc3)cc2)cc1
InChIKey: SDVVSJQTYKFAFR-TVKQRKNISA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 504.55, ALogP 5.14, HBA 7, HBD 1, PSA 106.82, QED 0.26