lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)N/N=C/c1ccc(N(CC)CC)cc1O
InChIKey: KNYPXNKCVVCJLW-XNTDXEJSSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 279.34, ALogP 2.32, HBA 5, HBD 2, PSA 74.16, QED 0.62
Compound (SMILES): O=C(Nc1ccccc1)O/N=C/c1ccc(F)cc1
InChIKey: MQGGNZXJRHEVFG-MHWRWJLKSA-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 258.25, ALogP 3.41, HBA 3, HBD 1, PSA 50.69, QED 0.52
Compound (SMILES): CCOc1cccc2cc(C(N)=O)/c(=N/Cc3ccccc3)oc12
InChIKey: RTNKGYXNIXZHIB-VZCXRCSSSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 322.36, ALogP 3.03, HBA 4, HBD 1, PSA 77.82, QED 0.78
Compound (SMILES): N#Cc1cc2c(=O)n3ccccc3nc2n(Cc2ccco2)/c1=N/C(=O)c1ccco1
InChIKey: YTKDDTDTKZGUHJ-NCELDCMTSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 411.38, ALogP 2.5, HBA 8, HBD 0, PSA 118.8, QED 0.42
Compound (SMILES): COc1cc(C(=O)N/N=C/c2ccc(OC(=O)c3ccccc3)c(OC)c2)ccc1O
InChIKey: PKUGXGRKRVHFRQ-ZVHZXABRSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 420.42, ALogP 3.39, HBA 7, HBD 2, PSA 106.45, QED 0.26
Compound (SMILES): COc1cccc(C(=O)Nc2cccc(-c3nc4sccn4c3-c3ccnc(Nc4ccc(N5CCOCC5)cc4)n3)c2)c1
InChIKey: JSTYJPKRWKKHLB-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PTK2
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 603.71, ALogP 6.36, HBA 10, HBD 2, PSA 105.91, QED 0.21
Compound (SMILES): C/C(=N\Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])c1ccc2c(c1)OCO2
InChIKey: ASSBNNLNSMQNRZ-RQZCQDPDSA-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 378.37, ALogP 1.81, HBA 8, HBD 2, PSA 146.15, QED 0.46
Compound (SMILES): Cc1cc(C)cc(OCC(=O)N/N=C/c2ccc([N+](=O)[O-])o2)c1
InChIKey: IXUHULLLDDBVHD-LZYBPNLTSA-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 317.3, ALogP 2.33, HBA 6, HBD 1, PSA 106.97, QED 0.5
Compound (SMILES): Cc1nnc(NC(=O)C2(c3ccc(F)cc3)CCC2)s1
InChIKey: IVYITULAXVUGKJ-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 291.35, ALogP 3.05, HBA 4, HBD 1, PSA 54.88, QED 0.95
Compound (SMILES): COc1ccc([S+]([O-])c2c(Cl)cnn(Cc3cccc4ccccc34)c2=O)cc1
InChIKey: BKUNIFXFINDIKU-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  6180 nM (pChEMBL 5.209000110626221)
Descriptors: MW 424.91, ALogP 4.27, HBA 5, HBD 0, PSA 67.18, QED 0.45
Compound (SMILES): COc1ccccc1/C=C/C=N/NC(=O)c1cc(-c2ccco2)[nH]n1
InChIKey: JHBLCZRYGJRHFA-XLWYYFMFSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 336.35, ALogP 3.11, HBA 5, HBD 2, PSA 92.51, QED 0.53
Compound (SMILES): N#Cc1ccc(Sc2ccccc2)cc1C#N
InChIKey: DONGQQAAIOHUPL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in insect cell microsomes using kynuramine as substrate after 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 236.3, ALogP 3.58, HBA 3, HBD 0, PSA 47.58, QED 0.8
Compound (SMILES): Nc1nnc2ccc(-c3ccccc3)cn12
InChIKey: FZRQOLPYIUHEQW-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 > 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 210.24, ALogP 1.98, HBA 4, HBD 1, PSA 56.21, QED 0.67
Compound (SMILES): Cc1ccc(/C=N/Nc2nc3ccccc3[nH]2)s1
InChIKey: SNPUYHGJFPSNLF-RIYZIHGNSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 256.33, ALogP 3.38, HBA 4, HBD 2, PSA 53.07, QED 0.56
Compound (SMILES): O=C(/C=C/c1ccncc1)c1cc(Cl)ccc1O
InChIKey: OXGJWTBAFKSYOI-HNQUOIGGSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 259.69, ALogP 3.34, HBA 3, HBD 1, PSA 50.19, QED 0.68
Compound (SMILES): CC1CC(=O)c2c(ccc3c2C(=O)c2cccc(O)c2C3=O)C1
InChIKey: ZAWXOCUFQSQDJS-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 phosphorylation in human HepG2 cells by immuno-fluorescence analysis
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 306.32, ALogP 2.93, HBA 4, HBD 1, PSA 71.44, QED 0.69
Compound (SMILES): COc1ccccc1C1=NOC(C(=O)O)C1
InChIKey: DZQPCQZVKAAAJK-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 - set 2. (Class of assay: confirmatory) 
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 221.21, ALogP 1.27, HBA 4, HBD 1, PSA 68.12, QED 0.83
Compound (SMILES): CCCc1nnc2c3c4c(sc3ncn12)CCCC4
InChIKey: IXVDNYOFXFRKHQ-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 272.38, ALogP 3.17, HBA 5, HBD 0, PSA 43.08, QED 0.72
Compound (SMILES): Fc1ccc(Nc2nc(Nc3ccc(Cl)c(Cl)c3)nc(N3CCOCC3)n2)cc1
InChIKey: PBTAUYFYAPPETO-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 435.29, ALogP 4.64, HBA 7, HBD 2, PSA 75.2, QED 0.6
Compound (SMILES): COc1ccc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc1
InChIKey: CQMZGBFWDHVKIP-XSFVSMFZSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 367.46, ALogP 2.53, HBA 8, HBD 1, PSA 78.77, QED 0.62
Compound (SMILES): Cc1nn(C)c(=O)c(N)c1-c1ccccc1
InChIKey: KSFQCYGGGNTPKE-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ACVR1
Measurement: Ki = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 215.26, ALogP 1.34, HBA 4, HBD 1, PSA 60.91, QED 0.78
Compound (SMILES): CC1=NOC2(C1)/C(=N/O)CCC/C2=N\O
InChIKey: WKDUYVGCDCDJJN-AMMQDNIMSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 211.22, ALogP 1.37, HBA 6, HBD 2, PSA 86.77, QED 0.47
Compound (SMILES): CC(C)(CN)CNc1cc(-c2c[nH]c3ncccc23)cc(F)n1
InChIKey: XXSPHNFKLDJDAK-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 313.38, ALogP 3.16, HBA 4, HBD 3, PSA 79.62, QED 0.63
Compound (SMILES): COc1cc(OC)cc(Oc2c(Cl)cnn(Cc3cccc4ccccc34)c2=O)c1
InChIKey: OTYJQDAAXZAEJR-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 422.87, ALogP 4.91, HBA 6, HBD 0, PSA 62.58, QED 0.44
Compound (SMILES): Oc1c(Br)cc(Br)cc1/C=N/c1ccc2c(c1)OCCO2
InChIKey: FDHJGVYETSGIRG-QGMBQPNBSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 413.07, ALogP 4.44, HBA 4, HBD 1, PSA 51.05, QED 0.74
Compound (SMILES): CC1(C)CC(C=Cc2ccc(Cl)cc2)=Cc2c1sc1ncnc(N)c21
InChIKey: BGUQECPEELVHLW-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 = 100 nM (pChEMBL 7)
Descriptors: MW 367.91, ALogP 5.71, HBA 4, HBD 1, PSA 51.8, QED 0.63
Compound (SMILES): COc1ccccc1/C=N/NC(=S)NCc1ccco1
InChIKey: PHNVLFJFSIQFEZ-CXUHLZMHSA-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 289.36, ALogP 2.29, HBA 4, HBD 2, PSA 58.79, QED 0.5
Compound (SMILES): O=[N+]([O-])c1ccc(Nc2nc(N/N=C/c3cccc(F)c3)nc(N3CCCC3)n2)cc1
InChIKey: SFWSUWQILPYFEI-LPYMAVHISA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 422.42, ALogP 3.71, HBA 9, HBD 2, PSA 121.47, QED 0.34
Compound (SMILES): CCCCNc1ccc2c3c(cccc13)C(=O)N(CCNCCO)C2=O
InChIKey: ZFMQMTAMXRLLHN-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 355.44, ALogP 2.23, HBA 5, HBD 3, PSA 81.67, QED 0.47
Compound (SMILES): COc1cc(/C=N\NC(=O)c2nonc2N)c(OC)cc1Br
InChIKey: QHTKXMUBFRJAOZ-WCSRMQSCSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 370.16, ALogP 1.2, HBA 8, HBD 2, PSA 124.86, QED 0.6
Compound (SMILES): CCN1CC2=C(NC(=S)NC2c2ccc(Cl)cc2)/C(=C/c2ccc(Cl)cc2)C1
InChIKey: RXWPIGBFPHRQQY-LFIBNONCSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using S-butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by Ellman's microplate assay
Measurement: IC50 = 5880 nM (pChEMBL 5.230000019073486)
Descriptors: MW 430.4, ALogP 5.19, HBA 2, HBD 2, PSA 27.3, QED 0.66
Compound (SMILES): Cc1c(/C=N/NC(=O)c2ccc(O)cc2)c2ccccn2c1C(=O)c1ccc(F)cc1
InChIKey: OJWYATRMXOPJPN-VULFUBBASA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 415.42, ALogP 4.09, HBA 5, HBD 2, PSA 83.17, QED 0.29
Compound (SMILES): COc1cccc(/C=N/Nc2nc3ccccc3[nH]2)c1O
InChIKey: GDCCYFMANFPAHA-CXUHLZMHSA-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 282.3, ALogP 2.72, HBA 5, HBD 3, PSA 82.53, QED 0.51
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(Cc3c(C)cccc3C)c2=O)cc1
InChIKey: GVMXJDSUQXUQCP-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 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 370.84, ALogP 4.36, HBA 5, HBD 0, PSA 53.35, QED 0.67
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)N/N=C/C(Br)=C/c1ccccc1
InChIKey: HDRFNPRIGZRYDC-QNVMDQTMSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 410.27, ALogP 4.8, HBA 4, HBD 1, PSA 67.49, QED 0.49
Compound (SMILES): CCCc1ccc2nccc(NC(=O)Nc3cccc(C(F)(F)F)n3)c2c1
InChIKey: CJJKTILOCMYOOH-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 374.37, ALogP 5.25, HBA 3, HBD 2, PSA 66.91, QED 0.66
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)c1cccs1
InChIKey: GEOKWWCFLRYGQT-WOJGMQOQSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 324.41, ALogP 3.31, HBA 5, HBD 1, PSA 59.28, QED 0.59
Compound (SMILES): Nc1cc(-c2c[nH]c3ncccc23)cc(Cl)n1
InChIKey: ACSYKUPGCXYRRO-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 = 100 nM (pChEMBL 7)
Descriptors: MW 244.69, ALogP 2.86, HBA 3, HBD 2, PSA 67.59, QED 0.65
Compound (SMILES): O=C(N/N=C/c1ccc(Cl)cc1)c1[nH]nc2c1CCCC2
InChIKey: CJGJXFCLDYQBFQ-RQZCQDPDSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 302.76, ALogP 2.71, HBA 3, HBD 2, PSA 70.14, QED 0.68
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=O)c2ccc3[nH]cnc3c2)c(O)c1
InChIKey: XZOPIDIWGAMWED-SSDVNMTOSA-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 351.41, ALogP 2.88, HBA 5, HBD 3, PSA 93.61, QED 0.47
Compound (SMILES): CCOc1ccc(/C=N/NC(=O)c2[nH]ncc2Br)c(O)c1
InChIKey: VGFJTRDWABYUMY-GIDUJCDVSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 353.18, ALogP 2.04, HBA 5, HBD 3, PSA 99.6, QED 0.57
Compound (SMILES): Clc1cccc(/C(Cc2nc3ccccc3[nH]2)=N\Nc2ccccc2)c1
InChIKey: KTSSXWGFRCFMAD-QOMWVZHYSA-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 360.85, ALogP 5.28, HBA 3, HBD 2, PSA 53.07, QED 0.38
Compound (SMILES): COc1cccc(/C=N/Nc2nc(-c3cccnc3)nc3ccccc23)c1O
InChIKey: KGSPMASMABTSNR-YDZHTSKRSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 1491.46 nM (pChEMBL 5.829999923706055)
Descriptors: MW 371.4, ALogP 3.85, HBA 7, HBD 2, PSA 92.52, QED 0.41
Compound (SMILES): CC1=Nc2ncnn2C(c2cccnc2)/C1=C(\O)OCc1ccccc1
InChIKey: UTWSEHRJLNRGFQ-FBMGVBCBSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 347.38, ALogP 3.35, HBA 7, HBD 1, PSA 85.42, QED 0.73
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1cc(-c2ccncc2)nc2ccccc12
InChIKey: VLWQETWWVVCGCX-WSDLNYQXSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 387.36, ALogP 3.56, HBA 7, HBD 1, PSA 123.52, QED 0.32
Compound (SMILES): O=C(N/N=C/c1cc(Br)ccc1O)C(c1ccncc1)N1CCOCC1
InChIKey: WCSXSFXABUGTAD-CIAFOILYSA-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 419.28, ALogP 2.07, HBA 6, HBD 2, PSA 87.05, QED 0.57
Compound (SMILES): O=S(=O)(O)c1ccc2[nH]c(-c3ccccc3)nc2c1
InChIKey: UVCJGUGAGLDPAA-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Determination of IC50 values for inhibition of enzymatic assay of human HDAC6 with custom peptide substrate
Measurement: IC50 = 2325 nM (pChEMBL 5.630000114440918)
Descriptors: MW 274.3, ALogP 2.48, HBA 3, HBD 2, PSA 83.05, QED 0.7
Compound (SMILES): O=C(Cc1ccccc1Cl)Nc1ccc2cn[nH]c2c1
InChIKey: LNYJUWCJKQGEPR-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 > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 285.73, ALogP 3.4, HBA 2, HBD 2, PSA 57.78, QED 0.77
Compound (SMILES): O=C(NCCc1cccs1)N1CC=C(c2c[nH]c3ncccc23)CC1
InChIKey: BQYDGSNDLAZAEW-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 > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 352.46, ALogP 3.67, HBA 3, HBD 2, PSA 61.02, QED 0.75
Compound (SMILES): Nc1nnc2cc(Br)ccc2n1
InChIKey: BIGHEZITGZIITP-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 225.05, ALogP 1.37, HBA 4, HBD 1, PSA 64.69, QED 0.73
Compound (SMILES): Clc1ccc(/C=N/c2c(-c3ccco3)nc3ccccn23)cc1
InChIKey: XWEIYTPGPYQXED-UDWIEESQSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 321.77, ALogP 5, HBA 4, HBD 0, PSA 42.8, QED 0.5
Compound (SMILES): COc1ccc2o/c(=N\c3ccc(C(=O)O)cc3)c(C(=O)NCc3ccco3)cc2c1
InChIKey: XQCWLQQBWPJPTC-LVWGJNHUSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 418.41, ALogP 3.9, HBA 6, HBD 2, PSA 114.27, QED 0.49
Compound (SMILES): O=C(N/N=C/c1ccccn1)c1cc(-c2ccc(Cl)cc2)nc2ccccc12
InChIKey: VSKQBNLMLOXVED-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 386.84, ALogP 4.71, HBA 4, HBD 1, PSA 67.24, QED 0.41
Compound (SMILES): C/C(CCC(C)C)=N\NC(=S)NCc1ccccc1
InChIKey: LAKGMFJIAKJRJJ-GHRIWEEISA-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 277.44, ALogP 3.46, HBA 2, HBD 2, PSA 36.42, QED 0.47
Compound (SMILES): C/C(=N\NC(=S)NCC(C)(C)C)c1cc(F)cc(F)c1O
InChIKey: AMAGDRKSRLIMBF-QGMBQPNBSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 315.39, ALogP 2.9, HBA 3, HBD 3, PSA 56.65, QED 0.46
Compound (SMILES): Cc1nccn2c(-c3ccnc(NCC(C)(C)CO)n3)c(-c3ccc(F)cc3)nc12
InChIKey: VIOYJEOXCCYVDO-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 406.47, ALogP 3.73, HBA 7, HBD 2, PSA 88.23, QED 0.51
Compound (SMILES): CN(C)c1ccc(/C=N/NC(=O)c2ccccn2)cc1
InChIKey: IHOLPSNEPCVQJS-GZTJUZNOSA-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 268.32, ALogP 1.91, HBA 4, HBD 1, PSA 57.59, QED 0.68
Compound (SMILES): O=S(=O)(Nc1ccc2c(c1)C(=NO)c1ccccc1-2)c1cccc(F)c1
InChIKey: OFNVBEJIAOUXJO-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 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 368.39, ALogP 3.83, HBA 4, HBD 2, PSA 78.76, QED 0.43
Compound (SMILES): Cc1cc(OCC(=O)O/N=C(\N)Cc2ccc(Cl)cc2)ccc1Br
InChIKey: PQYQLOWWZYLHJO-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 = 3280 nM (pChEMBL 5.480000019073486)
Descriptors: MW 411.68, ALogP 3.85, HBA 4, HBD 1, PSA 73.91, QED 0.34
Compound (SMILES): NC(COc1cncc(-c2ccc3[nH]c(=O)oc3c2)c1)Cc1c[nH]c2ccccc12
InChIKey: KAKGFGCTONHQJW-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 > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 400.44, ALogP 3.61, HBA 5, HBD 3, PSA 109.93, QED 0.4
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(Cc3ccccc3Br)c2=O)cc1
InChIKey: ZSNJCAHCEHWGQA-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  506 nM (pChEMBL 6.296000003814697)
Descriptors: MW 421.68, ALogP 4.51, HBA 5, HBD 0, PSA 53.35, QED 0.61
Compound (SMILES): O=C(N/N=C/c1c[nH]c2ccccc12)c1cc(-c2cccc3ccccc23)[nH]n1
InChIKey: XXZVEAUUAWXIQV-AFUMVMLFSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 379.42, ALogP 4.48, HBA 3, HBD 3, PSA 85.93, QED 0.32
Compound (SMILES): Oc1c(Br)cc(Cl)cc1/C=N/c1ccccc1Br
InChIKey: DEBVWSPLNCZZIC-REZTVBANSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 389.47, ALogP 5.32, HBA 2, HBD 1, PSA 32.59, QED 0.69
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(CC(=O)N(c3ccccc3)C(C)C)c2=O)cc1
InChIKey: UYDRJIMJRQINSV-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  3170 nM (pChEMBL 5.499000072479248)
Descriptors: MW 427.89, ALogP 4.14, HBA 6, HBD 0, PSA 73.66, QED 0.57
Compound (SMILES): CCc1noc(C)c1C(=O)N1CCS/C1=N\c1cccc(Cl)c1C
InChIKey: HZLGHIJQULTWID-ZPHPHTNESA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 363.87, ALogP 4.38, HBA 5, HBD 0, PSA 58.7, QED 0.81
Compound (SMILES): COC1=CC(=O)C(O)=C(CCCCCCC/C=C/CCCCCCCC2=C(O)C(=O)C=C(OC)C2=O)C1=O
InChIKey: RSYDDJMZYDRCOF-ONEGZZNKSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 2603 nM (pChEMBL 5.579999923706055)
Descriptors: MW 528.64, ALogP 5.99, HBA 8, HBD 2, PSA 127.2, QED 0.13
Compound (SMILES): O=C1Nc2ccccc2Nc2cc(-c3ccncc3Cl)ccc21
InChIKey: BLUHZSPELLCJKH-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 321.77, ALogP 4.71, HBA 3, HBD 2, PSA 54.02, QED 0.68
Compound (SMILES): O=c1c(Cl)c(Oc2ccc3c(c2)CCO3)cnn1Cc1cccc2ccccc12
InChIKey: GKNVBJLHHUINRC-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  3220 nM (pChEMBL 5.492000102996826)
Descriptors: MW 404.85, ALogP 4.83, HBA 5, HBD 0, PSA 53.35, QED 0.49
Compound (SMILES): O=S(=O)(NCCNCC=Cc1ccc(Br)cc1)c1cccc2cnccc12
InChIKey: ZKZXNDJNWUTGDK-UHFFFAOYSA-N
Target: Death-associated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43293
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DAPK3
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 446.37, ALogP 3.58, HBA 4, HBD 2, PSA 71.09, QED 0.52
Compound (SMILES): CS/C(=N\C#N)N1CCN(c2ccc(Cl)cc2)CC1
InChIKey: PBXNRZFZDJXAKP-SSZFMOIBSA-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 294.81, ALogP 2.66, HBA 4, HBD 0, PSA 42.63, QED 0.45
Compound (SMILES): C=CCNC(=S)N/N=C/c1ccc(C)cc1C
InChIKey: ASEBMZBBCNIBHY-OQLLNIDSSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 247.37, ALogP 2.29, HBA 2, HBD 2, PSA 36.42, QED 0.37
Compound (SMILES): O=C(CCc1nnc(O)nc1O)N/N=C/c1ccco1
InChIKey: RUUGPPRZIKMERB-WUXMJOGZSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 277.24, ALogP -0.04, HBA 8, HBD 3, PSA 133.73, QED 0.52
Compound (SMILES): Cc1ccccc1-c1c(C(=O)O)n(CCCOc2cccc3ccccc23)c2ccccc12
InChIKey: STISJUSFFZAZMP-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 435.52, ALogP 6.94, HBA 3, HBD 1, PSA 51.46, QED 0.28
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=O)C2CC2)cc1
InChIKey: RFVGQWJXMGEDFW-LFIBNONCSA-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 259.35, ALogP 2.39, HBA 3, HBD 1, PSA 44.7, QED 0.63
Compound (SMILES): COc1ccc(/N=C/c2sc(O)c3ccccc23)cc1
InChIKey: GDWUWJSIRSBEFA-LICLKQGHSA-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 283.35, ALogP 4.37, HBA 4, HBD 1, PSA 41.82, QED 0.73
Compound (SMILES): O=C1C2=C(C(=O)c3c(O)ccc(O)c31)[C@@H](O)[C@@H](O)[C@@H](O)C2
InChIKey: RXSZUVQJEAVKRW-ATMGAIRJSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of recombinant human Pim1
Measurement: IC50 = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 292.24, ALogP -0.74, HBA 7, HBD 5, PSA 135.29, QED 0.4
Compound (SMILES): NC(=O)c1cc(-c2cccs2)n2nccc2n1
InChIKey: DOHPSTCWWHHDGL-UHFFFAOYSA-N
Target: Leukocyte tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29376
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LTK
Measurement: Ki = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 244.28, ALogP 1.56, HBA 5, HBD 1, PSA 73.28, QED 0.74
Compound (SMILES): O=[N+]([O-])c1ccccc1/C=C/C=N/n1c(S)nnc1-c1cc(-c2ccccc2)[nH]n1
InChIKey: BIRJMHSDSIWFBL-JJJRJKGESA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 417.45, ALogP 4.08, HBA 8, HBD 2, PSA 114.89, QED 0.21
Compound (SMILES): C(=N/Nc1nc2ccccc2[nH]1)\c1cccc2cccnc12
InChIKey: LDZZALGJYHLYFN-YBFXNURJSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 287.33, ALogP 3.56, HBA 4, HBD 2, PSA 65.96, QED 0.45
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccc(CSc3nc(C)cc(C)n3)cc2)c(OC)c1OC
InChIKey: XVGXRZDQZMSGCR-DHRITJCHSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 466.56, ALogP 4.18, HBA 8, HBD 1, PSA 94.93, QED 0.22
Compound (SMILES): Cc1cc2nc(-c3cccc(Br)c3)c(Cc3cccc(Cl)c3)n2c(C)c1Br
InChIKey: BMADZPTYHVFWDL-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum (strain Hall / ATCC 3502 / NCTC 13319 / Type A)
UniProt: P0DPI1
Assay: PUBCHEM_BIOASSAY: High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain A protease, compounds from Cherry Pick 02. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 504.65, ALogP 7.39, HBA 2, HBD 0, PSA 17.3, QED 0.28
Compound (SMILES): N#CC(c1cccc(F)c1)c1c(Cl)cnn(Cc2cccc3ccccc23)c1=O
InChIKey: PSIURXYPZACJTK-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  173 nM (pChEMBL 6.76200008392334)
Descriptors: MW 403.84, ALogP 4.89, HBA 4, HBD 0, PSA 58.68, QED 0.49
Compound (SMILES): CN(C)CCNC(=O)c1ccc(-c2ccnc(Nc3cccc(F)c3)n2)cc1
InChIKey: MSTZEFKMCRIOTQ-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC7
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 379.44, ALogP 3.32, HBA 5, HBD 2, PSA 70.15, QED 0.66
Compound (SMILES): C/N=C1/S/C(=C/c2cc(C)n(-c3ccc(F)cc3F)c2C)C(=O)N1C
InChIKey: NMJFJYQWWYVJDH-KGJCRGFQSA-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 4 (S1P4): Sphingosine 1-Phosphate Receptor 2 (S1P2) agonist assay Set 2. (Class of assay: confirmatory) 
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 361.42, ALogP 3.9, HBA 4, HBD 0, PSA 37.6, QED 0.76
Compound (SMILES): Cc1cccc(/N=C/c2c(O)ccc3oc4c(c23)CCCC4)n1
InChIKey: URYCQBDIEBTRTH-RGVLZGJSSA-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 306.37, ALogP 4.47, HBA 4, HBD 1, PSA 58.62, QED 0.71
Compound (SMILES): CC(/C=N/Nc1nc(C)cc(C)n1)=C\c1ccc(C(C)C)cc1
InChIKey: GXFDALRNTKHYFX-LRTDHGKOSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 308.43, ALogP 4.72, HBA 4, HBD 1, PSA 50.17, QED 0.64
Compound (SMILES): Cc1ccc(N(CC(=O)N/N=C/c2cccc(Br)c2)S(C)(=O)=O)cc1
InChIKey: TYEZAXLNSYEEJR-YBFXNURJSA-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 424.32, ALogP 2.67, HBA 4, HBD 1, PSA 78.84, QED 0.57
Compound (SMILES): CCc1ccc(S(=O)(=O)/N=C2\C=C(Nc3ccc(O)cc3)C(=O)c3ccccc32)cc1
InChIKey: GRBKSRVYRYYYRE-XTCLZLMSSA-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 432.5, ALogP 4.32, HBA 5, HBD 2, PSA 95.83, QED 0.59
Compound (SMILES): COCCNC(=S)N/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIKey: LEOJIVLWHAQZDQ-LICLKQGHSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 348.38, ALogP 2.3, HBA 6, HBD 2, PSA 101.93, QED 0.26
Compound (SMILES): CN(c1ccc2[nH]ncc2c1)c1c(NCc2ccc(Cl)cc2Cl)c(=O)c1=O
InChIKey: JEENXNNKWVZLHC-UHFFFAOYSA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TOPK
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 401.25, ALogP 3.85, HBA 5, HBD 2, PSA 78.09, QED 0.5
Compound (SMILES): CC/C(C)=N\N=C\c1c(O)n(CC)c2cc(C3=NNC(=O)CC3)ccc12
InChIKey: XYFHRLDFNOKNQV-PXQYURKDSA-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 353.43, ALogP 3.19, HBA 6, HBD 2, PSA 91.34, QED 0.64
Compound (SMILES): Nc1nccc2scc(-c3ccc(NC(=O)Nc4ccccc4C(F)(F)F)cc3)c12
InChIKey: AAYZTFLAQXDFOL-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 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 428.44, ALogP 6.21, HBA 4, HBD 3, PSA 80.04, QED 0.36
Compound (SMILES): C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2)Oc2ccc(NC(=O)Cc3cn(C)c4ccccc34)cc2C1=O
InChIKey: MBNYKVGBGKAAES-INEJIFKHSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PUBCHEM_BIOASSAY: Turbidimetric Biochemical Primary HTS to identify inhibitors of Protein Disulfide Isomerase Measured in Biochemical System Using Plate Reader - 2137-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 618.76, ALogP 3.9, HBA 7, HBD 2, PSA 121.18, QED 0.29
Compound (SMILES): O=C1CSC(=S)N1/N=C/c1ccc(O)c(O)c1O
InChIKey: ATNOETPPUJCYBV-QDEBKDIKSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 284.32, ALogP 1, HBA 7, HBD 3, PSA 93.36, QED 0.43
Compound (SMILES): COc1ccc(C(=O)N/N=C(\C)c2ccccn2)cc1OC
InChIKey: RVSZFFNLOBBBAT-WOJGMQOQSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 299.33, ALogP 2.25, HBA 5, HBD 1, PSA 72.81, QED 0.68
Compound (SMILES): Cc1ccc(CN2CCN(/N=C/c3ccco3)CC2)c(C)c1
InChIKey: BKWYQSOZWDFKSP-CPNJWEJPSA-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 297.4, ALogP 3.05, HBA 4, HBD 0, PSA 31.98, QED 0.81
Compound (SMILES): CS(=O)(=O)NC1CCCC(Nc2nc(Cl)cc(-c3c[nH]c4ncccc34)n2)C1
InChIKey: CHADTINFLWZSKR-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 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 420.93, ALogP 2.95, HBA 6, HBD 3, PSA 112.66, QED 0.55
Compound (SMILES): CC(C)(C)NC(=S)N/N=C/c1cccnc1
InChIKey: NKETYSHGWZTVSC-MDWZMJQESA-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 236.34, ALogP 1.68, HBA 3, HBD 2, PSA 49.31, QED 0.47
Compound (SMILES): FC(F)(F)Oc1ccc(-c2ccc3[nH]cc(C4=CCNCC4)c3c2)cc1
InChIKey: GVPOWKVWVGYUKF-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 > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 358.36, ALogP 5.11, HBA 2, HBD 2, PSA 37.05, QED 0.68
Compound (SMILES): O=C(O)C1CN(Cc2ccc(OCc3ccccc3)cc2Cl)C1
InChIKey: QKQYCTJIQVLCOH-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 331.8, ALogP 3.44, HBA 3, HBD 1, PSA 49.77, QED 0.88
Compound (SMILES): COCCn1c(C)c(C)sc1=NC(=O)c1cc(SC)ccc1Cl
InChIKey: PNZWDJAFLKBLMT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PIM1
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 370.93, ALogP 3.93, HBA 5, HBD 0, PSA 43.59, QED 0.75