lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1ccc2c(C(=O)O)n(-c3ccccc3)nc2c1
InChIKey: XFUXPAURFGNBSI-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LIMK1
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 253.26, ALogP 2.31, HBA 4, HBD 2, PSA 81.14, QED 0.69
Compound (SMILES): O=C(N/N=C/c1ccccc1O)c1cc(-c2ccc3c(c2)OCO3)[nH]n1
InChIKey: BVSUXBVSWRPPOZ-DJKKODMXSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 350.33, ALogP 2.27, HBA 6, HBD 3, PSA 108.83, QED 0.49
Compound (SMILES): OCc1cc(-c2ccc3[nH]ncc3c2)on1
InChIKey: FISNDZKRNXBCLC-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 215.21, ALogP 1.71, HBA 4, HBD 2, PSA 74.94, QED 0.68
Compound (SMILES): CCc1ccc(/C=N/NC(=O)c2c[nH]c3ccccc23)s1
InChIKey: JDNPMSMNSNOWTL-GIJQJNRQSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 297.38, ALogP 3.56, HBA 3, HBD 2, PSA 57.25, QED 0.56
Compound (SMILES): COc1ccc(C=NNc2ncnc3c2[nH]c2ccccc23)cc1OC
InChIKey: YDOPLCNFRXOHCC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: JAK2
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 347.38, ALogP 3.57, HBA 6, HBD 2, PSA 84.42, QED 0.43
Compound (SMILES): Cc1nc2c(sc3c(Br)ccc(Cl)c32)c(=O)o1
InChIKey: OBZHLULOFFWAJX-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 330.59, ALogP 4.13, HBA 4, HBD 0, PSA 43.1, QED 0.62
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2cccnc2)cc1CSc1nc2ccccc2s1
InChIKey: NUZFYMITKSJCFH-WYMPLXKRSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 434.55, ALogP 4.76, HBA 7, HBD 1, PSA 76.47, QED 0.26
Compound (SMILES): O=c1[nH]c2cc(Cl)cc(Cl)c2c(-c2cc(Cl)ccc2O)c1O
InChIKey: UUYUVYXSHUTRGO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZL6
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKD2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 356.59, ALogP 4.57, HBA 3, HBD 3, PSA 73.32, QED 0.6
Compound (SMILES): CCOC(=O)c1ccc(/N=c2\sc(C(=O)OC)cc(=O)n2CCCN2CCOCC2)cc1.Cl
InChIKey: AHNYDCIOUKMUDC-YJACDMIVSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 461.54, ALogP 1.83, HBA 10, HBD 0, PSA 99.43, QED 0.55
Compound (SMILES): Cc1c(Cc2ccccc2)sc(/N=C/c2c(O)ccc3ccccc23)c1C(N)=O
InChIKey: KMOCCUDACMAAFO-VULFUBBASA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 400.5, ALogP 5.36, HBA 4, HBD 2, PSA 75.68, QED 0.44
Compound (SMILES): O=[N+]([O-])c1cccc(/C=C/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c1
InChIKey: KROULYOFMVVKLT-CZIHXHBRSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 436.52, ALogP 3.87, HBA 9, HBD 1, PSA 112.68, QED 0.4
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OCC(N)Cc4cccc(Cl)c4)c3)cc12
InChIKey: NJPWCTYVEJIQBM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SYK
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 392.89, ALogP 4.54, HBA 4, HBD 2, PSA 76.82, QED 0.5
Compound (SMILES): O=C(O)c1csc2c1NCCNC2=O
InChIKey: XUWWMFMANNCOKB-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LRRK2
Measurement: Ki = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 212.23, ALogP 0.6, HBA 4, HBD 3, PSA 78.43, QED 0.64
Compound (SMILES): NC(=S)N/N=C\c1ccc(-c2cccc(Cl)c2Cl)o1
InChIKey: FPNMBGINCKDNHV-SOFYXZRVSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 314.2, ALogP 3.42, HBA 3, HBD 2, PSA 63.55, QED 0.52
Compound (SMILES): CC(/C=N/NC(=O)c1cc(-c2ccccc2)nc2ccccc12)=C\c1ccco1
InChIKey: KJRSOBPNPHVCBC-HKGZSDAISA-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 = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 381.44, ALogP 5.31, HBA 4, HBD 1, PSA 67.49, QED 0.38
Compound (SMILES): NC(COc1cncc(C=Cc2ccncc2)c1)Cc1c[nH]c2ccccc12
InChIKey: SGHXFHRRWFLILP-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 > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 370.46, ALogP 4.08, HBA 4, HBD 2, PSA 76.82, QED 0.51
Compound (SMILES): Cc1ccc2nc(N/N=C/c3ccco3)cc(C)c2c1
InChIKey: WLWIYYYHUOHMPS-LICLKQGHSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 265.32, ALogP 3.89, HBA 4, HBD 1, PSA 50.42, QED 0.58
Compound (SMILES): CN(CCC#N)C(=O)c1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc3ccccc23)c1
InChIKey: KUGISNGUKOTYLF-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KIT
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 494.6, ALogP 5.95, HBA 5, HBD 2, PSA 103.05, QED 0.35
Compound (SMILES): CCOc1cccc(/C=N/NC(=O)c2cccnc2)c1O
InChIKey: ZFULGBFZQJLCRE-LICLKQGHSA-N
Target: Nuclear receptor coactivator 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15788
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1). (Class of assay: confirmatory) 
Measurement: IC50 > 11954 nM (pChEMBL 4.921999931335449)
Descriptors: MW 285.3, ALogP 1.95, HBA 5, HBD 2, PSA 83.81, QED 0.65
Compound (SMILES): Cc1cc(C)n(C(=O)/C(C#N)=N/Nc2cc(Cl)cc(Cl)c2)n1
InChIKey: FKLPICSKIBQBSQ-CPNJWEJPSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 336.18, ALogP 3.44, HBA 6, HBD 1, PSA 83.07, QED 0.69
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccccc2)ccc1OS(=O)(=O)c1ccccc1
InChIKey: NJYCXCXKGCXKMB-PXLXIMEGSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 410.45, ALogP 3.23, HBA 6, HBD 1, PSA 94.06, QED 0.37
Compound (SMILES): CCOc1ccc(C(=O)N/N=C/c2cc(Cl)ccc2[N+](=O)[O-])cc1
InChIKey: FSEOZQMTYQTNMA-VCHYOVAHSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 347.76, ALogP 3.41, HBA 5, HBD 1, PSA 93.83, QED 0.49
Compound (SMILES): O=C(Cc1ccccc1)N/N=C/c1ccc2cccc(O)c2n1
InChIKey: GLDICASPVYQGJH-XDHOZWIPSA-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 305.34, ALogP 2.63, HBA 4, HBD 2, PSA 74.58, QED 0.57
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CC2SC(N/N=C/c3c[nH]c4ccccc34)=NC2=O)cc1
InChIKey: SRENXLBACZJWCD-DHRITJCHSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 463.52, ALogP 3.29, HBA 7, HBD 3, PSA 125.01, QED 0.28
Compound (SMILES): O=[N+]([O-])c1cc(Br)cc(/C=N/c2ccc3c(c2)OCO3)c1O
InChIKey: KAADUPAVVYVWFP-OMCISZLKSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 365.14, ALogP 3.54, HBA 6, HBD 1, PSA 94.19, QED 0.51
Compound (SMILES): COc1cccc(C(C)NC(=O)c2ccc(-c3ccncc3)cc2)c1
InChIKey: JRVSFZKYQCETAH-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 332.4, ALogP 4.25, HBA 3, HBD 1, PSA 51.22, QED 0.76
Compound (SMILES): Nc1n[nH]c2ccc(-c3nnn(Cc4ccccc4)c3I)cc12
InChIKey: AOBLBPWPSKBHSI-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 416.23, ALogP 3.06, HBA 5, HBD 2, PSA 85.41, QED 0.5
Compound (SMILES): O=C(NNC(=S)Nc1ccc(F)cc1)C(O)(c1ccccc1)c1ccccc1
InChIKey: HSKVRPZJBMXFDX-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 395.46, ALogP 3.08, HBA 3, HBD 4, PSA 73.39, QED 0.4
Compound (SMILES): CC/N=C1\S/C(=C\c2cc(OC)c(N3CCCC3)cc2OC)C(=O)N1CC
InChIKey: ZRPQOMJWXREVLG-RTPYTOBHSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P63316
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 = 1101 nM (pChEMBL 5.960000038146973)
Descriptors: MW 389.52, ALogP 3.62, HBA 6, HBD 0, PSA 54.37, QED 0.7
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(/N=c2\ssc3c2-c2cc(C)c(C)cc2NC3(C)C)cc1
InChIKey: MCUTVQUXLJEKAW-LNVKXUELSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 473.65, ALogP 4.81, HBA 7, HBD 2, PSA 87.63, QED 0.53
Compound (SMILES): CC(=O)NC1CCN(c2nc3[nH]cc(C(=O)O)c(=O)c3c(C)c2F)C1
InChIKey: BZBXKKJGOVUTDG-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 > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 348.33, ALogP 0.78, HBA 5, HBD 3, PSA 115.39, QED 0.76
Compound (SMILES): O=C(N/N=C/c1ccsc1)c1ccccn1
InChIKey: COYSMELCRUFHGH-NTUHNPAUSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 231.28, ALogP 1.91, HBA 4, HBD 1, PSA 54.35, QED 0.65
Compound (SMILES): Nc1ncnc2scc(-c3ccccc3)c12
InChIKey: QKUFEXGLTQADSA-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCQ
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 227.29, ALogP 2.94, HBA 4, HBD 1, PSA 51.8, QED 0.7
Compound (SMILES): Sc1nnc(-c2cccnc2)n1/N=C/C(Cl)=C\c1ccccc1
InChIKey: CEMGITWZZWBWGS-XDUHZVATSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 341.83, ALogP 3.74, HBA 6, HBD 1, PSA 55.96, QED 0.58
Compound (SMILES): COc1cc(C)c(Cl)cc1NC(=O)Nc1cnc(C#N)cn1
InChIKey: BPJQSSSZFGZEOF-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 > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 317.74, ALogP 2.96, HBA 5, HBD 2, PSA 99.93, QED 0.91
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)NN=Cc2cccs2)c1-c1cccs1
InChIKey: DZCWNAMURCVSNJ-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 386.42, ALogP 1.79, HBA 11, HBD 2, PSA 137.11, QED 0.39
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C\c2c(C)[nH]c3ccccc23)cc1
InChIKey: VEZYXSZHBCPZGV-OYKKKHCWSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 479.52, ALogP 4.64, HBA 7, HBD 3, PSA 138.72, QED 0.19
Compound (SMILES): COC(=O)/C=c1/sc2nc3ccccc3n2c1=O
InChIKey: VLZGIOMCJDKQAH-RMKNXTFCSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 260.27, ALogP 0.58, HBA 6, HBD 0, PSA 60.67, QED 0.6
Compound (SMILES): COc1ccc(N/N=C2/CCCCC2=O)cc1
InChIKey: KNCDPROEWFUTIJ-QINSGFPZSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 19800.3 nM (pChEMBL 4.699999809265137)
Descriptors: MW 232.28, ALogP 2.61, HBA 4, HBD 1, PSA 50.69, QED 0.81
Compound (SMILES): CC(C)(C)OC(=O)n1cc(-c2cncn2C2CCCCC2)c2ccccc21
InChIKey: AWRNELHPKGTWCJ-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 > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 365.48, ALogP 5.79, HBA 5, HBD 0, PSA 49.05, QED 0.58
Compound (SMILES): c1ccc(Cn2nnc(-c3ccc4[nH]ncc4c3)c2C2CC2)cc1
InChIKey: JXMYIDZREHNPDO-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCD
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 315.38, ALogP 3.75, HBA 4, HBD 1, PSA 59.39, QED 0.62
Compound (SMILES): O=C(N/N=C/C=C/c1ccco1)c1ccccc1Cl
InChIKey: RZZLYAXKMSQWOX-KLKIZMIFSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 274.71, ALogP 3.36, HBA 3, HBD 1, PSA 54.6, QED 0.69
Compound (SMILES): NC(=O)c1ccc(Nc2ncnc3[nH]cc(-c4ccccc4)c23)cc1
InChIKey: NBLFGELIWIKRAC-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 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 329.36, ALogP 3.47, HBA 4, HBD 3, PSA 96.69, QED 0.53
Compound (SMILES): Cc1cccc(/C=N/Nc2nncc3ccccc23)c1
InChIKey: ZAVQZXGETGZWLM-LICLKQGHSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 262.32, ALogP 3.38, HBA 4, HBD 1, PSA 50.17, QED 0.58
Compound (SMILES): C=CCc1ccccc1OCC(=O)N/N=C/c1ccc(OC(C)=O)cc1OC(C)=O
InChIKey: ZEXKFKBEVSHKSG-YDZHTSKRSA-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 410.43, ALogP 2.79, HBA 7, HBD 1, PSA 103.29, QED 0.22
Compound (SMILES): NCCCOc1cc2c(c(-c3ccc(Nc4nc5ccccc5o4)cc3)c1)CNC2=O
InChIKey: PDBPUXLUVDSLML-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PLK4
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 414.47, ALogP 4.21, HBA 6, HBD 3, PSA 102.41, QED 0.39
Compound (SMILES): COc1cc(-c2ccc3c(c2)Nc2ccc(C(=O)NCCNC(C)=O)cc2NC3=O)ccc1O
InChIKey: LRINYHMQZRENCY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TBK1
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 460.49, ALogP 3.24, HBA 6, HBD 5, PSA 128.79, QED 0.36
Compound (SMILES): Nc1ccc(-c2cccn3c(=O)[nH]nc23)cc1
InChIKey: OYKVNNHWNKCAFM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KDR
Measurement: Ki = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 226.24, ALogP 1.27, HBA 4, HBD 2, PSA 76.18, QED 0.61
Compound (SMILES): CNC(=S)N/N=C(\C)c1ccccc1
InChIKey: OBIGTWHPKCCAQH-XYOKQWHBSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 207.3, ALogP 1.5, HBA 2, HBD 2, PSA 36.42, QED 0.44
Compound (SMILES): COc1ccc(/C=N/Nc2nc(-c3ccc(C)cc3)c(NC(C)=O)s2)cc1
InChIKey: WJBNFFLCAJLPOQ-CIAFOILYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 380.47, ALogP 4.53, HBA 6, HBD 2, PSA 75.61, QED 0.49
Compound (SMILES): CCN(CC)c1ccc(/C=N/c2ccc(N(C)C)cc2)c(O)c1
InChIKey: XCIRRSUVDOJPJO-XSFVSMFZSA-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 = 12559.4 nM (pChEMBL 4.900000095367432)
Descriptors: MW 311.43, ALogP 4.06, HBA 4, HBD 1, PSA 39.07, QED 0.82
Compound (SMILES): O=C(N/N=C/c1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2
InChIKey: LPTIKHKGGLEOCG-RGVLZGJSSA-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 321.34, ALogP 2.7, HBA 4, HBD 2, PSA 75.71, QED 0.58
Compound (SMILES): NCC(O)C(O)Cn1cc(I)c2c(N)ncnc21
InChIKey: HDEZJSLYUKYKAZ-UHFFFAOYSA-N
Target: Megakaryocyte-associated tyrosine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P42679
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MATK
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 363.16, ALogP -0.7, HBA 7, HBD 4, PSA 123.21, QED 0.53
Compound (SMILES): CC(=O)c1sc(N/N=C\c2ccc(N(C)C)cc2)nc1C
InChIKey: QAVSCSRSILAQKR-SXGWCWSVSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 9560 nM (pChEMBL 5.019999980926514)
Descriptors: MW 302.4, ALogP 3.17, HBA 6, HBD 1, PSA 57.59, QED 0.52
Compound (SMILES): COc1cccc(/C=N/NC(=O)c2cc3c(OC)c(OC)ccc3[nH]2)c1OC
InChIKey: RKSQGNNQXZLBHE-SRZZPIQSSA-N
Target: Polypyrimidine tract-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26599
Assay: PUBCHEM_BIOASSAY: High Content Assay for Compounds that inhibit the Assembly of the Perinucleolar Compartment: DNA Intercalation/PicoGreen Displacement Assay. (Class of assay: confirmatory) [Related pubchem assays: 2431 (Summary assay), 2417 (Primary screen)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 383.4, ALogP 2.97, HBA 6, HBD 2, PSA 94.17, QED 0.48
Compound (SMILES): COc1ccc2nc(C)cc(SCC(=O)N/N=C/c3ccc(O)c(O)c3)c2c1
InChIKey: UWPQUYNAIFBSCV-UFFVCSGVSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 397.46, ALogP 3.21, HBA 7, HBD 3, PSA 104.04, QED 0.26
Compound (SMILES): O=C(Nc1cnccn1)Nc1ccnc2c(F)cccc12
InChIKey: NSDIHUXUFJHXRA-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13976
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKG1
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 283.27, ALogP 2.81, HBA 4, HBD 2, PSA 79.8, QED 0.76
Compound (SMILES): C/C(=N\Nc1cc(N2CCCCC2)nc(C)n1)c1ccc(Br)cc1
InChIKey: ANYPJMIYSNPMPB-LPYMAVHISA-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 = 46674 nM (pChEMBL 4.329999923706055)
Descriptors: MW 388.31, ALogP 4.37, HBA 5, HBD 1, PSA 53.41, QED 0.62
Compound (SMILES): Cc1cc(C)n2c(SC/C(O)=C(\C#N)c3nc4ccccc4[nH]3)nnc2n1
InChIKey: YRHGHFDICQQORM-QINSGFPZSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 377.43, ALogP 3.2, HBA 8, HBD 2, PSA 115.78, QED 0.32
Compound (SMILES): C/C(=N\NC(=O)c1cc(-c2cccc([N+](=O)[O-])c2)[nH]n1)c1ccccc1O
InChIKey: XIMDILWEQPWLEW-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 365.35, ALogP 2.84, HBA 6, HBD 3, PSA 133.51, QED 0.36
Compound (SMILES): NC(=O)c1cc2c(-c3ccc(F)cc3F)cncc2s1
InChIKey: WZBMMJKAHHOXRG-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RPS6KB1
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 290.29, ALogP 3.34, HBA 3, HBD 1, PSA 55.98, QED 0.79
Compound (SMILES): COc1ccccc1N1CCN(C(=O)C(=O)N/N=C/c2cccc(O)c2)CC1
InChIKey: VLLCNLYJLFSNQO-KGENOOAVSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 382.42, ALogP 1.2, HBA 6, HBD 2, PSA 94.47, QED 0.47
Compound (SMILES): CC(=O)n1cc(/C=N/NC(=O)c2sc(C)nc2C)c2ccccc21
InChIKey: SENCRTQZPSCASX-QGMBQPNBSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 340.41, ALogP 3.14, HBA 6, HBD 1, PSA 76.35, QED 0.59
Compound (SMILES): Cc1ccc(/C=N/NC(=O)c2cc(C3CC3)nc3ccccc23)o1
InChIKey: QRYOFLNKOHQTBT-RGVLZGJSSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 319.36, ALogP 3.78, HBA 4, HBD 1, PSA 67.49, QED 0.59
Compound (SMILES): O=c1c(NCc2ccc(Cl)c(Cl)c2)c(Nc2ccncc2)c1=O
InChIKey: NEWAULHLLUCDPD-UHFFFAOYSA-N
Target: Megakaryocyte-associated tyrosine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P42679
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MATK
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 348.19, ALogP 3.34, HBA 5, HBD 2, PSA 71.09, QED 0.69
Compound (SMILES): COc1ccccc1-c1ccnc(Nc2cccc(S(C)(=O)=O)c2)n1
InChIKey: SDTHQOXRWZXTJF-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 > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 355.42, ALogP 3.3, HBA 6, HBD 1, PSA 81.18, QED 0.76
Compound (SMILES): O=c1[nH]c2cc(Br)cnc2[nH]1
InChIKey: VHCRLTJPUNUZRN-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 214.02, ALogP 1.01, HBA 2, HBD 2, PSA 61.54, QED 0.69
Compound (SMILES): CC(CCC(=O)O)(c1ccc(O)c(N)c1)c1ccc(O)c(N)c1
InChIKey: BUDOGSSTKVVWDR-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DYRK1A
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 316.36, ALogP 2.43, HBA 5, HBD 5, PSA 129.8, QED 0.43
Compound (SMILES): COc1ccc(-n2ccc3cnc(Nc4cc(OC)c(OC)c(OC)c4)nc32)cc1
InChIKey: JNXJKTXDSPWNRP-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCQ
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 406.44, ALogP 4.2, HBA 8, HBD 1, PSA 79.66, QED 0.49
Compound (SMILES): CC1(C)CC(=O)C(=CNc2ncccc2/N=C/C2=C(O)CC(C)(C)CC2=O)C(=O)C1
InChIKey: YGTGBEGYPKQUJU-BRJLIKDPSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 409.49, ALogP 4.24, HBA 7, HBD 2, PSA 108.72, QED 0.44
Compound (SMILES): O=S(=O)(Nc1ccc2c(c1)C(=NO)c1ccccc1-2)c1cccc(Br)c1
InChIKey: ZHNDVKCPJRLARD-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DYRK1A
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 429.3, ALogP 4.46, HBA 4, HBD 2, PSA 78.76, QED 0.37
Compound (SMILES): O=C1NCc2ccc(-c3ccccc3)cc21
InChIKey: QTENOXFSNBDPMO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TYRO3
Measurement: Ki = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 209.25, ALogP 2.6, HBA 1, HBD 1, PSA 29.1, QED 0.77
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)c(C)n1-c1ccc(F)cc1
InChIKey: CFXQLSJQBLBPLQ-FOKLQQMPSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 414.82, ALogP 4.56, HBA 5, HBD 1, PSA 89.53, QED 0.38
Compound (SMILES): O=C(Nc1ccc2[nH]ncc2c1)c1ccc(Cl)cc1
InChIKey: JGKVEXCUPFIDIE-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 271.71, ALogP 3.47, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): OCCNc1cc2cc(-c3ccsc3)ccc2cn1
InChIKey: PQOAVBVTXNJMCM-UHFFFAOYSA-N
Target: Megakaryocyte-associated tyrosine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P42679
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MATK
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 270.36, ALogP 3.37, HBA 4, HBD 2, PSA 45.15, QED 0.76
Compound (SMILES): C=CCn1c(=O)/c(=C/c2cc(OC)c(OC)c(OC)c2)s/c1=C(/C#N)c1nc2ccccc2n1C
InChIKey: PZIGOHUQRSCTDW-BHOLTDOJSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 488.57, ALogP 2.56, HBA 9, HBD 0, PSA 91.3, QED 0.37
Compound (SMILES): Oc1cnc2ccc(-c3ccncc3)cc2c1
InChIKey: GKODJBVKKLQMEY-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 222.25, ALogP 3, HBA 3, HBD 1, PSA 46.01, QED 0.69
Compound (SMILES): COc1ccc(/C=N/NC(=O)Cc2csc(Nc3cccc(C(F)(F)F)c3)n2)cc1C
InChIKey: XFBPQDQSZISDJW-OPEKNORGSA-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 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 448.47, ALogP 4.92, HBA 6, HBD 2, PSA 75.61, QED 0.4
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(-c2ccc3[nH]nc(NC(C)=O)c3c2)cc1
InChIKey: IMMZLRQJNZSTTE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: AXL
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 372.45, ALogP 3.34, HBA 4, HBD 3, PSA 103.95, QED 0.62
Compound (SMILES): O=C(NC(Cc1c[nH]c2ccccc12)C(=O)N/N=C/c1ccc(Cl)cc1)c1cccs1
InChIKey: SMDSENIYQGHCLF-LGJNPRDNSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 450.95, ALogP 4.37, HBA 4, HBD 3, PSA 86.35, QED 0.29
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2C(=O)N/N=C/c2ccc(O)c(OC)c2)cc1
InChIKey: VAEJRGZLHWKKLV-ZVHZXABRSA-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 419.44, ALogP 3.43, HBA 6, HBD 3, PSA 109.25, QED 0.4
Compound (SMILES): Cc1ccc(-c2ccc(NC(=O)Nc3cccc(Br)c3)cc2)c2c(N)n[nH]c12
InChIKey: LCGSWTFWYNYUKS-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 436.31, ALogP 5.53, HBA 3, HBD 4, PSA 95.83, QED 0.34
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1C(=O)Nc1n[nH]c2ccc(Cc3cc(F)cc(F)c3)cc12
InChIKey: DSSRVQAIWBZWON-UHFFFAOYSA-N
Target: Misshapen-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N4C8
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MINK
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 491.54, ALogP 4.44, HBA 5, HBD 2, PSA 73.49, QED 0.42
Compound (SMILES): O=[N+]([O-])c1ccc(O)c(/N=C/c2sc3ccccc3c2O)c1
InChIKey: MVYJADFDXIEEIL-LZYBPNLTSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 314.32, ALogP 3.97, HBA 6, HBD 2, PSA 95.96, QED 0.43
Compound (SMILES): NC(=S)N/N=C1\CCOc2ccc(F)cc21
InChIKey: HXKWAELQRFLXMG-MDWZMJQESA-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 239.28, ALogP 1.15, HBA 3, HBD 2, PSA 59.64, QED 0.57
Compound (SMILES): CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccncc3)c(=O)n2C1c1ccc2c(c1)OCO2
InChIKey: OSFUCVZWRXLFJC-ZDLGFXPLSA-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 449.49, ALogP 1.92, HBA 9, HBD 0, PSA 92.01, QED 0.57
Compound (SMILES): N#CC(=Cc1ccc(O)c(O)c1)C(=O)NCc1ccccc1
InChIKey: TUCIOBMMDDOEMM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DYRK1A
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 294.31, ALogP 2.32, HBA 4, HBD 3, PSA 93.35, QED 0.46
Compound (SMILES): O=C(N/N=C/c1ccc(O)cc1O)/C(=C/c1ccccc1)CCO
InChIKey: ATGSQJIRVOZMHS-KSDCHOHSSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  19400 nM (pChEMBL 4.711999893188477)
Descriptors: MW 326.35, ALogP 2.01, HBA 5, HBD 4, PSA 102.15, QED 0.37
Compound (SMILES): O=C(NCc1ccccc1)c1c[nH]n2c(=O)cc(-c3ccncc3)nc12
InChIKey: GVOOEMLKTIRYCO-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 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 345.36, ALogP 2.01, HBA 5, HBD 2, PSA 92.15, QED 0.59
Compound (SMILES): CCOc1ccc(NC(=O)Nc2ccc(-c3csc4c(-c5cnn(C)c5)cnc(N)c34)cc2)cc1
InChIKey: MHCPAORAYMTGCZ-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RPS6KA3
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 484.59, ALogP 5.99, HBA 7, HBD 3, PSA 107.09, QED 0.27
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(C(=O)N/N=C/c2ccc([N+](=O)[O-])o2)c1
InChIKey: MITLKFARRWZEJI-GZTJUZNOSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 394.41, ALogP 1.98, HBA 7, HBD 1, PSA 135.12, QED 0.41
Compound (SMILES): O=C(NC(CO)c1ccccc1)c1ccc(-c2ccncc2)cc1
InChIKey: HNXJWWRRSGDVIW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: JAK2
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 318.38, ALogP 3.21, HBA 3, HBD 2, PSA 62.22, QED 0.76
Compound (SMILES): Brc1ccc(-c2csc(/N=C/N3CCOCC3)n2)cc1
InChIKey: PAPBFAMQXMWKHK-MHWRWJLKSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 352.26, ALogP 3.56, HBA 4, HBD 0, PSA 37.72, QED 0.63
Compound (SMILES): NC(=O)c1cc2c(-c3ccc(F)cc3)cncc2s1
InChIKey: GUMBHNMWKMFKRT-UHFFFAOYSA-N
Target: Megakaryocyte-associated tyrosine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P42679
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MATK
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 272.3, ALogP 3.2, HBA 3, HBD 1, PSA 55.98, QED 0.78
Compound (SMILES): Oc1ccc2ccccc2c1/C=N/c1nc2c(s1)CCCC2
InChIKey: GMOQZXFQYPFUDV-YBFXNURJSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Concentration Response Confirmation Assay for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) [Related pubchem assays: 1469 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 308.41, ALogP 4.63, HBA 4, HBD 1, PSA 45.48, QED 0.7
Compound (SMILES): Cc1cccc(Nc2nc(NC3CCCCC3N)cnc2C(N)=O)c1
InChIKey: JZTOUVBEZONDKA-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 340.43, ALogP 2.31, HBA 6, HBD 4, PSA 118.95, QED 0.66
Compound (SMILES): CCNC1=C(Cl)C(=O)c2ccccc2C1=O
InChIKey: XBADMYUFDWBDLJ-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Orthogonal Assay: SK-MEL-5 CTG Assay Measured in Cell-Based System Using Plate Reader - 2084-02_Inhibitor_Dose_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 9435 nM (pChEMBL 5.03000020980835)
Descriptors: MW 235.67, ALogP 2.13, HBA 3, HBD 1, PSA 46.17, QED 0.85
Compound (SMILES): O=C(Nc1ccc(CO)cc1)c1cnn2c(-c3ccccc3)ccnc12
InChIKey: PSYIYZGFPMXMSY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK9
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 344.37, ALogP 3.14, HBA 5, HBD 2, PSA 79.52, QED 0.6
Compound (SMILES): CC1=C(C)/C(=N\OS(=O)(=O)c2ccc(C)cc2)C=CC1=O
InChIKey: CMUQFECVLNBHSH-PEZBUJJGSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 305.36, ALogP 2.53, HBA 5, HBD 0, PSA 72.8, QED 0.64
Compound (SMILES): O=C(Nc1cnc2[nH]cc(-c3ccccc3)c2c1)c1cccc(F)c1F
InChIKey: DJLORVJVWIBDME-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 349.34, ALogP 4.76, HBA 2, HBD 2, PSA 57.78, QED 0.56