lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C/C=N\NC(=O)COc1cc(C)ccc1C
InChIKey: CCLVJPGDXKUYSG-PQMHYQBVSA-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 220.27, ALogP 1.8, HBA 3, HBD 1, PSA 50.69, QED 0.62
Compound (SMILES): N/C(=N\OC(=O)c1cccc2ccccc12)c1ccc(Cl)cc1
InChIKey: NYVOEEDOPKDORK-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of tim23-1: a luminescent tim10-1 yeast counterscreen. (Class of assay: confirmatory) 
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 324.77, ALogP 3.97, HBA 3, HBD 1, PSA 64.68, QED 0.34
Compound (SMILES): COc1cccc(OC)c1/C(O)=C(\C#N)c1nc2ccccc2[nH]1
InChIKey: NZVUFVMWTPPPHI-BOPFTXTBSA-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 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 321.34, ALogP 3.53, HBA 5, HBD 2, PSA 91.16, QED 0.57
Compound (SMILES): Cc1ccc(CNc2ccc(Br)cc2)cc1
InChIKey: WJKFEXKYOWOJPT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BCHE in Equus caballus (horse) serum using butyrylthiocholine iodide as substrate preincubated with enzyme for 15 min prior to substrate addition measured every 45 s by colorimetric Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 276.18, ALogP 4.37, HBA 1, HBD 1, PSA 12.03, QED 0.88
Compound (SMILES): COc1ccc(/C=N/n2cc(-c3ccccc3)nc2N)cc1
InChIKey: KUECPEXHYGBZEI-YBFXNURJSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 292.34, ALogP 3.02, HBA 5, HBD 1, PSA 65.43, QED 0.75
Compound (SMILES): C/C(=N\Nc1nc(-c2ccccn2)nc2ccccc12)c1ccc(F)cc1
InChIKey: BSQSGHILEQBYIQ-VULFUBBASA-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 357.39, ALogP 4.67, HBA 5, HBD 1, PSA 63.06, QED 0.43
Compound (SMILES): CC(=NNC(=N)N)c1cc(NC(=O)NCCCN(C)CCCNC(=O)Nc2cc(C(C)=NNC(=N)N)cc(C(C)=NNC(=N)N)c2)cc(C(C)=NNC(=N)N)c1
InChIKey: DPRGOXVMSNDADU-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCZ
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 775.93, ALogP 0.17, HBA 11, HBD 16, PSA 382.54, QED 0.04
Compound (SMILES): CNC(=O)C1CC(=O)N(Cc2ccc3c(c2)OCO3)/C(=N/c2ccc(OC)cc2)S1
InChIKey: VGGLMVTVDWQNFY-LNVKXUELSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 427.48, ALogP 2.69, HBA 7, HBD 1, PSA 89.46, QED 0.79
Compound (SMILES): CCC(C#N)(c1ccccc1)c1c(Br)cnn(Cc2cccc3ccccc23)c1=O
InChIKey: UPYGXBUQMMTYAQ-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  8200 nM (pChEMBL 5.085999965667725)
Descriptors: MW 458.36, ALogP 5.43, HBA 4, HBD 0, PSA 58.68, QED 0.4
Compound (SMILES): O=C(N/N=C/c1ccc(OC(=O)c2cccs2)cc1)c1cccc(F)c1
InChIKey: QSGQMJVNIWXXLE-CIAFOILYSA-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 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 368.39, ALogP 3.87, HBA 5, HBD 1, PSA 67.76, QED 0.32
Compound (SMILES): COc1ccc(/C=N/Nc2cc(C)nc(NS(=O)(=O)c3ccc(C)cc3)n2)cc1
InChIKey: XHCMFRBVLWBZNW-FYJGNVAPSA-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 411.49, ALogP 3.35, HBA 7, HBD 2, PSA 105.57, QED 0.46
Compound (SMILES): COc1cccc(/C=N/NC(=O)c2ccoc2C)c1O
InChIKey: SJDJKKUWANCWBH-OVCLIPMQSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 2266, 1721, 1379 ]
Measurement: Potency = 18337.5 nM (pChEMBL 4.739999771118164)
Descriptors: MW 274.28, ALogP 2.07, HBA 5, HBD 2, PSA 84.06, QED 0.66
Compound (SMILES): O=C(N/N=C\c1c(O)ccc2ccccc12)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: GVSZOJURNPPDIH-JLPGSUDCSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 437.52, ALogP 3.48, HBA 5, HBD 2, PSA 99.07, QED 0.47
Compound (SMILES): Oc1c(Br)cc(Br)cc1/C=N/Cc1ccccc1
InChIKey: MBAKLDOTTWOQOV-RQZCQDPDSA-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 369.06, ALogP 4.54, HBA 2, HBD 1, PSA 32.59, QED 0.79
Compound (SMILES): COc1cc(/C=N\NC(=O)c2cccnc2)ccc1OC(=O)c1ccccc1Cl
InChIKey: QIFNUHVMGALVSB-MSXFZWOLSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 409.83, ALogP 3.73, HBA 6, HBD 1, PSA 89.88, QED 0.29
Compound (SMILES): CO/N=C\CC(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: WPHISVRAQOFBKF-ATVHPVEESA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 284.31, ALogP 3.44, HBA 4, HBD 1, PSA 59.92, QED 0.65
Compound (SMILES): CC1(C)CC(=O)C(/C=N/CC2CCN(C(=O)Cc3ccccc3)CC2)=C(O)C1
InChIKey: HQEMUXOGAHUNIZ-LFVJCYFKSA-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 382.5, ALogP 3.74, HBA 4, HBD 1, PSA 69.97, QED 0.79
Compound (SMILES): CC(Nc1ccccc1)C(=O)O
InChIKey: XWKAVQKJQBISOL-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 165.19, ALogP 1.57, HBA 2, HBD 2, PSA 49.33, QED 0.71
Compound (SMILES): CNC(=O)C=Cc1cnc(N)c2c(-c3ccc4c(c3)OCO4)csc12
InChIKey: JSDGKSMNPHJDFK-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 353.4, ALogP 3.03, HBA 6, HBD 2, PSA 86.47, QED 0.71
Compound (SMILES): CCOc1cc2ccccc2cc1C(=O)O/N=C(\N)c1ccc(Cl)cc1
InChIKey: HUEUAOIKBOMCKX-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 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 368.82, ALogP 4.37, HBA 4, HBD 1, PSA 73.91, QED 0.31
Compound (SMILES): Cc1ccc(/C=N/NC(=O)c2csc3c2CCCC3)cc1
InChIKey: AJCONHUCCYVFNA-VCHYOVAHSA-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 298.41, ALogP 3.7, HBA 3, HBD 1, PSA 41.46, QED 0.68
Compound (SMILES): CC(C)(C)c1ccc2c(c1)OC(C(=O)N/N=C/c1ccc([N+](=O)[O-])o1)CO2
InChIKey: ZEHOUGILTBBWID-DJKKODMXSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 373.37, ALogP 2.78, HBA 7, HBD 1, PSA 116.2, QED 0.5
Compound (SMILES): CO/N=C/c1ccc(N2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)c([N+](=O)[O-])c1
InChIKey: YQFLJMQTMJQNLA-ZMOGYAJESA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 436.39, ALogP 3.56, HBA 6, HBD 0, PSA 88.28, QED 0.41
Compound (SMILES): CO/N=C\CC(=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: YXCPXSPHDXRZKH-ACAGNQJTSA-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 261.11, ALogP 2.95, HBA 3, HBD 1, PSA 50.69, QED 0.67
Compound (SMILES): CCOC(=O)c1nn(-c2ccc(C(C)C)cc2)c(=O)c(Oc2ccc(OC)cc2)c1Cl
InChIKey: GLERGNQJTVVYGJ-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 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 442.9, ALogP 4.99, HBA 7, HBD 0, PSA 79.65, QED 0.48
Compound (SMILES): Cn1cc(-c2cc3nc(Br)cnc3[nH]2)c2cc(F)ccc21
InChIKey: QBKUOOQFSVMDPB-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 345.18, ALogP 4.02, HBA 3, HBD 1, PSA 46.5, QED 0.57
Compound (SMILES): CC(C)C(C)Nc1ncc(Cl)c(Nc2nccs2)n1
InChIKey: OFGKHGRQQKNHAV-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 297.82, ALogP 3.79, HBA 6, HBD 2, PSA 62.73, QED 0.88
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCS(=O)(=O)c1ccc(C)cc1
InChIKey: JKLJAMVBYNRKDW-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 480.61, ALogP 2.98, HBA 6, HBD 1, PSA 109.85, QED 0.62
Compound (SMILES): CC(/C=N/NC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12)=C\c1ccco1
InChIKey: VMRASZWZHQAJSO-PKTFLTQSSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 415.88, ALogP 5.97, HBA 4, HBD 1, PSA 67.49, QED 0.32
Compound (SMILES): Cc1ccc(/C=N/c2ccccc2C(N)=O)s1
InChIKey: VIKMQPPCYDUCPA-OVCLIPMQSA-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 244.32, ALogP 2.91, HBA 3, HBD 1, PSA 55.45, QED 0.83
Compound (SMILES): O=C(Nc1cc(-c2c[nH]c3ncccc23)cc(Cl)n1)c1ccccc1
InChIKey: JFKIXRTUZAZONT-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQM7
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK2A
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 348.79, ALogP 4.53, HBA 3, HBD 2, PSA 70.67, QED 0.53
Compound (SMILES): Cc1ccc2nc(CS(=O)(=O)c3ncccc3Cl)cc(=O)n2c1
InChIKey: YYEFQZRHVRMKKQ-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 349.8, ALogP 2.03, HBA 6, HBD 0, PSA 81.4, QED 0.72
Compound (SMILES): CC1=Nc2ccccc2S(=O)(=O)N1
InChIKey: FDWRKMPNEIXNOE-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase-12 preincubated for 6 hrs by stopped-flow CO2 hydration assay
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 196.23, ALogP 1.03, HBA 3, HBD 1, PSA 58.53, QED 0.67
Compound (SMILES): NS(=O)(=O)c1cccc(Nc2ncc3ccn(Cc4ccccc4)c3n2)c1
InChIKey: AIQDZMUPVYDVLB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase BRSK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDC3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KIAA1811
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 379.45, ALogP 2.87, HBA 6, HBD 2, PSA 102.9, QED 0.55
Compound (SMILES): COc1cc(/C=C/c2ccc3c(Br)cc(Br)c(O)c3n2)ccc1O
InChIKey: LJHFHFMKDNYWHI-DUXPYHPUSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 451.11, ALogP 5.35, HBA 4, HBD 2, PSA 62.58, QED 0.56
Compound (SMILES): CCOC(=O)COc1ccc(/C=C2/S/C(=N/c3ccccc3)N(Cc3cccnc3)C2=O)cc1OC
InChIKey: YNDQZUWYUWFKLA-CSBWODFHSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 503.58, ALogP 4.84, HBA 8, HBD 0, PSA 90.32, QED 0.3
Compound (SMILES): CCn1c(SCC(=O)N/N=C/c2sccc2C)nc2ccccc21
InChIKey: YPXIGNSMGLZNKV-VCHYOVAHSA-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 358.49, ALogP 3.67, HBA 6, HBD 1, PSA 59.28, QED 0.42
Compound (SMILES): O=C(O)/C=C/C(=O)N1Cc2cc3ccccc3nc2C1
InChIKey: XXDIMUGXFWMIEE-AATRIKPKSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 268.27, ALogP 1.72, HBA 3, HBD 1, PSA 70.5, QED 0.84
Compound (SMILES): COc1ccc(/C=N/Nc2ncnc3sc4c(c23)CCCC4)cc1O
InChIKey: KAHZXGDQZBMQFN-ZVBGSRNCSA-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 354.44, ALogP 3.73, HBA 7, HBD 2, PSA 79.63, QED 0.55
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N/N=C/c2ccc3c(c2)OCO3)cc1
InChIKey: XQBSWFUJMBYLPQ-WGOQTCKBSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 495.56, ALogP 2.81, HBA 7, HBD 1, PSA 106.53, QED 0.34
Compound (SMILES): COc1cccc(-c2cc3c(=O)[nH]c4ccccc4n3c2)c1
InChIKey: MQAKXLBEDXFDMV-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 290.32, ALogP 3.46, HBA 3, HBD 1, PSA 46.5, QED 0.61
Compound (SMILES): COc1ccc(/C=N\NC(=O)c2ccccc2)cc1COc1ccc(F)cc1
InChIKey: FASOOLDYENCZSY-OYKKKHCWSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 378.4, ALogP 4.18, HBA 4, HBD 1, PSA 59.92, QED 0.5
Compound (SMILES): CC/N=C1/S/C(=C/c2cc(C)n(Cc3ccccc3OC)c2C)C(=O)N1CC
InChIKey: RKJBMPVNYOFULW-SAPPFYIZSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose-response cell-based counterscreen assay to identify agonists of the Sphingosine 1-Phosphate Receptor 4 (S1P4): Sphingosine 1-Phosphate Receptor 3 (S1P3) agonist assay Set 2. (Class of assay: confirmatory) 
Measurement: EC50  13700 nM (pChEMBL 4.86299991607666)
Descriptors: MW 397.54, ALogP 4.47, HBA 5, HBD 0, PSA 46.83, QED 0.68
Compound (SMILES): Cc1cc(=O)[nH]c2[nH]nc(-c3cccc(C(F)(F)F)c3)c12
InChIKey: BBXIECANPYCIMM-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 293.25, ALogP 3.25, HBA 2, HBD 2, PSA 61.54, QED 0.72
Compound (SMILES): CCCc1ccc(-c2cc(C(=O)N/N=C/c3ccc([N+](=O)[O-])o3)c3ccccc3n2)cc1
InChIKey: XDFLMQUBJVLWBF-MFKUBSTISA-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 428.45, ALogP 5.12, HBA 6, HBD 1, PSA 110.63, QED 0.25
Compound (SMILES): CC(C)(CO)CNc1nccc(-c2c(-c3ccc(F)cc3)nc3cnccn23)n1
InChIKey: PTSWSUSIGQQZOO-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NTRK3
Measurement: Ki > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 392.44, ALogP 3.42, HBA 7, HBD 2, PSA 88.23, QED 0.52
Compound (SMILES): O=C(Nc1cc(-c2c[nH]c3ncccc23)cc(Cl)n1)c1c(F)cccc1F
InChIKey: BBZSEXSOPOXLIQ-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 384.77, ALogP 4.81, HBA 3, HBD 2, PSA 70.67, QED 0.5
Compound (SMILES): O=C(N/N=C/c1ccncc1)c1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1
InChIKey: KGKQERXOCXSQFN-LPYMAVHISA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 414.87, ALogP 3.3, HBA 5, HBD 2, PSA 100.52, QED 0.48
Compound (SMILES): O=C(Cc1ccccc1)Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3cccc(N4CCCC4=O)c3)n2)c1
InChIKey: NFMGZVPRGVERNN-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 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 585.69, ALogP 6.57, HBA 8, HBD 2, PSA 104.52, QED 0.21
Compound (SMILES): Cc1cc(N/N=C/c2ccc(F)cc2)nc(-n2nc(C)cc2C)n1
InChIKey: YDSHZPPJZFHLGN-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 324.36, ALogP 3.17, HBA 6, HBD 1, PSA 67.99, QED 0.59
Compound (SMILES): COc1ccc(C=C2C(=O)ON=C2c2ccc(Br)cc2)cc1OC
InChIKey: MHEQZGILOSVPBZ-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q13555
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK2G
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 388.22, ALogP 3.81, HBA 5, HBD 0, PSA 57.12, QED 0.59
Compound (SMILES): N#Cc1c(Sc2ncc(C(F)(F)F)cc2Cl)nsc1C/C=N\OCc1c(F)cccc1Cl
InChIKey: GJAQSWVFYUZJGE-XNUQMYNASA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 521.35, ALogP 6.77, HBA 7, HBD 0, PSA 71.16, QED 0.2
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccccc2O)ccc1OCC(=O)Nc1ccccc1
InChIKey: IATCOYWEZCHKTF-ZVHZXABRSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 419.44, ALogP 3.18, HBA 6, HBD 3, PSA 109.25, QED 0.38
Compound (SMILES): CC(/C=C/c1ccc(N(C)C)cc1)=N\NC1=NC(=O)CC(C(=O)Nc2ccccc2)S1
InChIKey: LXJDVBHBNQEQDG-VRESTWFCSA-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 435.55, ALogP 3.76, HBA 6, HBD 2, PSA 86.16, QED 0.53
Compound (SMILES): O=C1Nn2c(nc3c(c2=O)CCCC3)/C1=N/Nc1cccc(Cl)c1
InChIKey: JHQIYLXGJPKKCX-MOSHPQCFSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 343.77, ALogP 1.68, HBA 6, HBD 2, PSA 88.38, QED 0.81
Compound (SMILES): Cc1ccc(C(=O)/C=C(\O)C(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIKey: RKGGFRQFJLFABW-OCKHKDLRSA-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 339.43, ALogP 3.7, HBA 3, HBD 2, PSA 66.4, QED 0.5
Compound (SMILES): COc1ccc(-c2c(Br)cnn(Cc3cccc4ccccc34)c2=O)cc1
InChIKey: AUNCJXHXIXKKOU-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 6. (Class of assay: confirmatory) 
Measurement: IC50  974 nM (pChEMBL 6.011000156402588)
Descriptors: MW 421.29, ALogP 4.88, HBA 4, HBD 0, PSA 44.12, QED 0.47
Compound (SMILES): COc1ccc(-c2nnc(S)n2/N=C/C=C/c2ccccc2OC)cc1
InChIKey: HBRXRORBHIQJBC-AMYLNKINSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 366.45, ALogP 3.8, HBA 7, HBD 1, PSA 61.53, QED 0.53
Compound (SMILES): CC=CCn1c(SCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: TZABDFYHNLGMHW-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 342.42, ALogP 2.29, HBA 6, HBD 1, PSA 72.68, QED 0.57
Compound (SMILES): O=C1N=C(N/N=C/c2ccccn2)SC1Cc1cccc(SC(F)F)c1
InChIKey: CIZCEUDVSNCUDP-UFFVCSGVSA-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 392.46, ALogP 3.56, HBA 6, HBD 1, PSA 66.71, QED 0.46
Compound (SMILES): Fc1c(F)c(F)c(/C=N/NC(=S)Nc2cccnc2)c(F)c1F
InChIKey: REGKXXVIYSXDLG-DENHBWNVSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 346.28, ALogP 3.1, HBA 3, HBD 2, PSA 49.31, QED 0.22
Compound (SMILES): O=C(O)c1cccc(-c2ccc(/C=c3/sc4nc5ccccc5n4c3=O)o2)c1
InChIKey: IHXPBZYKWITPFM-WOJGMQOQSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 388.4, ALogP 3.42, HBA 6, HBD 1, PSA 84.81, QED 0.51
Compound (SMILES): CC(Nc1c(Nc2ccncc2)c(=O)c1=O)C1CCCCC1
InChIKey: KBRJIBFRLFVYJL-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 299.37, ALogP 2.8, HBA 5, HBD 2, PSA 71.09, QED 0.83
Compound (SMILES): Cn1c2ccccc2c2cc(/C=N/NC(=O)c3ccccc3F)ccc21
InChIKey: QCBRIYMFGNPLAP-YDZHTSKRSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 345.38, ALogP 4.23, HBA 3, HBD 1, PSA 46.39, QED 0.44
Compound (SMILES): Oc1ccc(/C=N/N2CCOCC2)c(O)c1O
InChIKey: QMKCXPQTYPNSFR-KPKJPENVSA-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 = 5610.1 nM (pChEMBL 5.25)
Descriptors: MW 238.24, ALogP 0.47, HBA 6, HBD 3, PSA 85.52, QED 0.51
Compound (SMILES): CCCCNc1c(-c2ccc(SC(C)CC)cc2)nc2cnccn12.O=C(O)C(F)(F)F
InChIKey: LCUDCXILPNBRLC-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 = 63100 nM (pChEMBL 4.199999809265137)
Descriptors: MW 354.52, ALogP 5.5, HBA 5, HBD 1, PSA 42.22, QED 0.43
Compound (SMILES): N#CC(c1cccnc1)c1c(Cl)cnn(Cc2cccc3ccccc23)c1=O
InChIKey: VMIOHGAYYPWESB-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  4560 nM (pChEMBL 5.341000080108643)
Descriptors: MW 386.84, ALogP 4.15, HBA 5, HBD 0, PSA 71.57, QED 0.53
Compound (SMILES): O=C(Nc1ccccc1C(=O)N/N=C/c1ccccc1)c1ccco1
InChIKey: NGESPNCMHAASPZ-DEDYPNTBSA-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 333.35, ALogP 3.3, HBA 4, HBD 2, PSA 83.7, QED 0.55
Compound (SMILES): COc1cccc(/C=N/NC(=O)c2oc3nc(-c4ccccc4)cc(-c4ccco4)c3c2N)c1
InChIKey: WIQCBSIIYWNPPE-RWPZCVJISA-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 452.47, ALogP 5.11, HBA 7, HBD 2, PSA 115.88, QED 0.27
Compound (SMILES): O=c1[nH]sc2c1c(=O)c1cc(F)c(NCc3ccccc3)c(F)c1n2C1CC1
InChIKey: GQHSVFWCNBWKGM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MRCK alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VT25
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC42BPA
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 399.42, ALogP 4.13, HBA 5, HBD 2, PSA 66.89, QED 0.54
Compound (SMILES): O=C(Cc1ccccc1)N/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIKey: MMRCYJSCKXDLSJ-DEDYPNTBSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 349.35, ALogP 3.55, HBA 5, HBD 1, PSA 97.74, QED 0.42
Compound (SMILES): OC1CCC(Nc2cc(Cl)nc(-c3c[nH]c4ncccc34)n2)CC1
InChIKey: OUJZYQBEFNDJQN-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 343.82, ALogP 3.39, HBA 5, HBD 3, PSA 86.72, QED 0.63
Compound (SMILES): Cc1nccn2c(-c3ccnc(NCC(C)(C)CO)n3)c(-c3ccc(F)cc3F)nc12
InChIKey: WYBGYJNIKOAPQI-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CLK2
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 424.46, ALogP 3.87, HBA 7, HBD 2, PSA 88.23, QED 0.49
Compound (SMILES): C#CCn1cc(/C=N/NC(=O)COc2cccc3cccnc23)c2ccccc21
InChIKey: LONDBUMELLWCNR-AFUMVMLFSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for activators of the Aryl Hydrocarbon Receptor (AHR). (Class of assay: confirmatory) [Related pubchem assays: 2796 (Primary screen (AHR activators in singlicate)), 2845 (Confirmation screen (AHR activators in triplicate)), 434939 (Counterscreen (PXR activators in triplicate)), 2804 (Summary (AHR activators))]
Measurement: EC50 > 377.15 nM (pChEMBL 6.422999858856201)
Descriptors: MW 382.42, ALogP 3.35, HBA 5, HBD 1, PSA 68.51, QED 0.32
Compound (SMILES): O=C(Nc1nc2c(s1)Cc1ccccc1-2)c1ccc(Br)s1
InChIKey: MFRKGLHGVHNSBH-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of tim23-1: a luminescent tim10-1 yeast counterscreen. (Class of assay: confirmatory) 
Measurement: IC50 = 76290 nM (pChEMBL 4.119999885559082)
Descriptors: MW 377.29, ALogP 4.79, HBA 4, HBD 1, PSA 41.99, QED 0.55
Compound (SMILES): Cc1cccc(OCC(=O)N/N=C/C=C/c2ccco2)c1
InChIKey: YQULLBPZWJRWGT-JDKJHHCNSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 284.32, ALogP 2.78, HBA 4, HBD 1, PSA 63.83, QED 0.66
Compound (SMILES): CN(C)CC(=O)NC(COc1cncc(-c2ccc3cnccc3c2)c1)Cc1c[nH]c2ccccc12
InChIKey: KNVOICXEDILAGT-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 > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 479.58, ALogP 4.45, HBA 5, HBD 2, PSA 83.14, QED 0.33
Compound (SMILES): CC(=NNC(=N)N)c1cc(NC(=O)NCCCCCCNC(=O)Nc2cc(C(C)=NNC(=N)N)cc(C(C)=NNC(=N)N)c2)cc(C(C)=NNC(=N)N)c1
InChIKey: USHMNZBDAOGLMB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MRCK alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VT25
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC42BPA
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 746.89, ALogP 1.02, HBA 10, HBD 16, PSA 379.3, QED 0.05
Compound (SMILES): CN1c2ccc(N)cc2C(c2ccccc2)c2cc(N)ccc21
InChIKey: UIRCQOKSJDLYBB-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 301.39, ALogP 4.11, HBA 3, HBD 2, PSA 55.28, QED 0.66
Compound (SMILES): O=[N+]([O-])c1ccc(/C=N/c2cccc3ccccc23)s1
InChIKey: RIZQIHSQTLYUGA-MHWRWJLKSA-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 282.32, ALogP 4.56, HBA 4, HBD 0, PSA 55.5, QED 0.4
Compound (SMILES): C/C(=N/NC(=O)c1cc(-c2ccccc2)nc2c(Cl)cccc12)c1cccnc1
InChIKey: XFHXOMNHOYPOLP-DICXZTSXSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 25939 nM (pChEMBL 4.590000152587891)
Descriptors: MW 400.87, ALogP 5.1, HBA 4, HBD 1, PSA 67.24, QED 0.38
Compound (SMILES): COC(=O)c1nn(-c2ccc(C(C)C)cc2)c(=O)c(Oc2ccc(OC)cc2)c1Cl
InChIKey: HCXNDGUEOFYEOX-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 6. (Class of assay: confirmatory) 
Measurement: IC50  3570 nM (pChEMBL 5.447000026702881)
Descriptors: MW 428.87, ALogP 4.6, HBA 7, HBD 0, PSA 79.65, QED 0.53
Compound (SMILES): COc1cccc(/C=N/Nc2nccnc2Cl)c1O
InChIKey: FCFVXKVZBNESFC-FRKPEAEDSA-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 278.7, ALogP 2.29, HBA 6, HBD 2, PSA 79.63, QED 0.66
Compound (SMILES): O=C1NCc2c1cccc2-c1cccs1
InChIKey: GHHHKQJZQNKCCH-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 > 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 215.28, ALogP 2.66, HBA 2, HBD 1, PSA 29.1, QED 0.78
Compound (SMILES): Cc1ccc(-c2cc(-c3ccccc3O)nc(N/N=C/c3cccnc3)n2)cc1
InChIKey: NNFJIMALBLTKGU-MFKUBSTISA-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 381.44, ALogP 4.67, HBA 6, HBD 2, PSA 83.29, QED 0.39
Compound (SMILES): N#CC(c1ccc(F)c(F)c1)c1c(Cl)cnn(Cc2cccc3ccccc23)c1=O
InChIKey: WRZYSHSBRDEBBY-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 6. (Class of assay: confirmatory) 
Measurement: IC50  186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 421.83, ALogP 5.03, HBA 4, HBD 0, PSA 58.68, QED 0.46
Compound (SMILES): CC(C)(CO)CNc1nccc(-c2c(-c3ccc(F)cc3)nc3c(CC4CC4)nccn23)n1
InChIKey: GUHUQPHEGAYGKK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase BRSK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDC3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KIAA1811
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 446.53, ALogP 4.38, HBA 7, HBD 2, PSA 88.23, QED 0.42
Compound (SMILES): CCN(CC)C(=O)C1CCCN(c2ccc([N+](=O)[O-])cc2/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)C1
InChIKey: PRJUFMOKOCPWFC-MFKUBSTISA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 496.52, ALogP 3.35, HBA 8, HBD 1, PSA 151.29, QED 0.32
Compound (SMILES): O=C(c1cc(-c2ccccc2)on1)N(C1CCCCC1)C1CCCC1
InChIKey: LNELYLIANNZHAW-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
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 4 (S1P4) agonist assay. (Class of assay: confirmatory) 
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 338.45, ALogP 5.06, HBA 3, HBD 0, PSA 46.34, QED 0.78
Compound (SMILES): CSc1nncc(/C(C)=N\Nc2ccccc2C)n1
InChIKey: AORBCEMGUXXYDB-YBEGLDIGSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 273.37, ALogP 2.74, HBA 6, HBD 1, PSA 63.06, QED 0.53
Compound (SMILES): CCN1c2cc(N)ccc2-c2ccc(N)cc2C1(O)c1ccccc1
InChIKey: XDSJEDLSHAYRNI-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 331.42, ALogP 3.55, HBA 4, HBD 3, PSA 75.51, QED 0.63
Compound (SMILES): NC(COc1cncc(C=Cc2ccncc2)c1)Cc1ccccc1
InChIKey: UMULGPSQNQMYNC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MRCK alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VT25
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC42BPA
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 331.42, ALogP 3.6, HBA 4, HBD 1, PSA 61.03, QED 0.72
Compound (SMILES): N#CC(c1ccnc(Cl)n1)c1nc2ccccc2s1
InChIKey: QVMKLKBODZHJDK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of recombinant pre-activated GST-tagged JNK2 (unknown origin) using biotinylated GST-tagged c-Jun as substrate after 120 mins in presence of 33gamma-ATP by beta scintillation counting method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 286.75, ALogP 3.4, HBA 5, HBD 0, PSA 62.46, QED 0.68
Compound (SMILES): Nc1n[nH]c2nc(Cl)sc12
InChIKey: RTPBWIGTGGLQHJ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CLK2
Measurement: Ki = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 174.62, ALogP 1.25, HBA 4, HBD 2, PSA 67.59, QED 0.63
Compound (SMILES): Cc1ccc(NC(=O)c2cnn3c(-c4ccccc4)ccnc23)cc1C
InChIKey: LYNVOOVFWQGCJC-UHFFFAOYSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: EPHA2
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 342.4, ALogP 4.27, HBA 4, HBD 1, PSA 59.29, QED 0.6
Compound (SMILES): O=C(N/N=C/c1ccc2c(c1)OCO2)c1cc(-c2ccco2)nc2ccccc12
InChIKey: AUSQPHNVBOJYEU-FSJBWODESA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 10769 nM (pChEMBL 4.96999979019165)
Descriptors: MW 385.38, ALogP 3.99, HBA 6, HBD 1, PSA 85.95, QED 0.42
Compound (SMILES): Cc1ccc(O)c(/N=C/C2=C(O)c3ccccc3C2=O)c1
InChIKey: JJRIQRCVPQBBSO-GIJQJNRQSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 279.3, ALogP 3.57, HBA 4, HBD 2, PSA 69.89, QED 0.83
Compound (SMILES): Oc1c(Cl)cc(Cl)cc1/C=N/NC(=S)NC1CC2C=CC1C2
InChIKey: ZUCDYGYJQSHVOW-CNHKJKLMSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 356.28, ALogP 3.46, HBA 3, HBD 3, PSA 56.65, QED 0.34
Compound (SMILES): COC(=O)c1cc(=O)n(Cc2ccco2)/c(=N/c2ccc(F)c(Cl)c2)s1
InChIKey: WXULBGZSAOVFFI-JZJYNLBNSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 394.81, ALogP 3.36, HBA 7, HBD 0, PSA 73.8, QED 0.64
Compound (SMILES): Cc1cc(N=Cc2ccc(O)c(O)c2)c2ccccc2n1
InChIKey: BIEPHDZCYSYPIQ-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 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 278.31, ALogP 3.71, HBA 4, HBD 2, PSA 65.71, QED 0.55
Compound (SMILES): CC/C(C)=N/NC(=O)c1[nH]c2ccc(C)cc2c1-c1ccccc1
InChIKey: KEUNFIOBAYVAJF-HYARGMPZSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 319.41, ALogP 4.66, HBA 2, HBD 2, PSA 57.25, QED 0.53