lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(/C(O)=C/C2=NCC(C)NC2=O)cc1
InChIKey: FGDQBHPBLLRSDR-QPEQYQDCSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 244.29, ALogP 1.85, HBA 3, HBD 2, PSA 61.69, QED 0.78
Compound (SMILES): Cc1cccc(CNc2cc(-c3c[nH]c4ncccc34)cc(Cl)n2)c1C
InChIKey: PWIKZIKRKUUHRB-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ROCK2
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 362.86, ALogP 5.51, HBA 3, HBD 2, PSA 53.6, QED 0.47
Compound (SMILES): COc1cc(/C=N/Nc2ccccn2)ccc1OCC(C)C
InChIKey: IGEFMKNAQJPRFA-YBFXNURJSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 299.37, ALogP 3.57, HBA 5, HBD 1, PSA 55.74, QED 0.63
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2C1CC(CN2CCCC2)C1
InChIKey: LSFLAQVDISHMNB-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 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 453.59, ALogP 5.31, HBA 6, HBD 1, PSA 69.2, QED 0.41
Compound (SMILES): O=c1c(Cl)c(N/N=C/c2ccc(Br)cc2)cnn1-c1ccccc1
InChIKey: XGOAMKIHJBMTBL-KEBDBYFISA-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 = 21200 nM (pChEMBL 4.670000076293945)
Descriptors: MW 403.67, ALogP 4.09, HBA 5, HBD 1, PSA 59.28, QED 0.53
Compound (SMILES): Cn1cc(-c2cnc(N)c3c(-c4ccc(NC(=O)Nc5ccc(OC(F)F)cc5)cc4)csc23)cn1
InChIKey: XOOAAYRIVATZNM-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TYK2
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 506.54, ALogP 6.19, HBA 7, HBD 3, PSA 107.09, QED 0.25
Compound (SMILES): CCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)c2ccccc2)cc1
InChIKey: PECPRCSSCYKLHZ-MTDXEUNCSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q03137
Assay: PUBCHEM_BIOASSAY: Counter Screen for Placental Alkaline Phosphatase-based Assays Positives. (Class of assay: confirmatory) [Related pubchem assays: 689 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 548.58, ALogP 4.6, HBA 8, HBD 1, PSA 144.35, QED 0.16
Compound (SMILES): O=Cc1s/c(=N\S(=O)(=O)c2ccccc2)n(CCCCl)c1Cl
InChIKey: LLKYUKDABCWPOE-SSZFMOIBSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 379.29, ALogP 2.93, HBA 5, HBD 0, PSA 68.5, QED 0.57
Compound (SMILES): CNC(=O)c1ccccc1Sc1ccc2c(C=Cc3ccccn3)n[nH]c2c1
InChIKey: RITAVMQDGBJQJZ-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MST1R
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 386.48, ALogP 4.64, HBA 4, HBD 2, PSA 70.67, QED 0.52
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccc3ccccc3c2)ccc1Oc1ccc([N+](=O)[O-])cn1
InChIKey: YXLUSRLFRMLITL-VULFUBBASA-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 442.43, ALogP 4.71, HBA 7, HBD 1, PSA 115.95, QED 0.25
Compound (SMILES): C=CCNC(=S)N/N=C/c1ccc(OCc2ccccc2)cc1
InChIKey: SCNLBENVNUGTGE-DEDYPNTBSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 325.44, ALogP 3.25, HBA 3, HBD 2, PSA 45.65, QED 0.35
Compound (SMILES): CCOC(=O)/C(=N/Nc1ccc(Cl)cc1)Sc1nnnn1-c1ccc(C)cc1
InChIKey: DWCBRPLWSSTXRO-PGMHBOJBSA-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 416.89, ALogP 3.7, HBA 9, HBD 1, PSA 94.29, QED 0.22
Compound (SMILES): COc1ccc(C(=O)N2c3ccccc3Sc3c(Cl)cncc32)cc1
InChIKey: GLMWKEAUVZDGKE-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 368.85, ALogP 5.19, HBA 4, HBD 0, PSA 42.43, QED 0.62
Compound (SMILES): Cc1cccc(-n2c(C)cc(/C=N/NC(N)=S)c2C)c1
InChIKey: RHWDDZXJHUIEOE-RQZCQDPDSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 286.4, ALogP 2.57, HBA 3, HBD 2, PSA 55.34, QED 0.52
Compound (SMILES): O=C1Nc2ccc(Br)cc2/C1=N/N=C/C1=C(N2CCOCC2)/C(=C\c2ccccc2)CC1
InChIKey: XQWSXOBTGZVEHM-DPVRZMGRSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule antagonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays: 2569, 2521 ]
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 491.39, ALogP 4.64, HBA 5, HBD 1, PSA 66.29, QED 0.5
Compound (SMILES): Cc1cc(=O)n2ccc(CN(C)C)c(O)c2n1
InChIKey: RGNHKJWHFIPHIM-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MST1R
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 233.27, ALogP 0.77, HBA 5, HBD 1, PSA 57.84, QED 0.83
Compound (SMILES): Nc1ncnc2scc(C(=O)Nc3ccc(NC(=O)Nc4ccccc4)cc3)c12
InChIKey: VUHZDNOPEVGHEO-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 404.46, ALogP 4.17, HBA 6, HBD 4, PSA 122.03, QED 0.41
Compound (SMILES): CC(=O)Nc1cccc(CNc2c(Nc3ccc4[nH]ncc4c3)c(=O)c2=O)c1
InChIKey: SHENEEFOURUIBP-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 375.39, ALogP 2.47, HBA 6, HBD 4, PSA 115.98, QED 0.38
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2cc[nH]n2)cc1COc1ccc(Cl)cc1
InChIKey: KQJKAAYMBDKJCB-SSDVNMTOSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 384.82, ALogP 3.41, HBA 5, HBD 2, PSA 88.6, QED 0.48
Compound (SMILES): C(=Cc1ccc2nccn2n1)c1ccccc1
InChIKey: GIMMCSLNUXYLSO-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 > 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 221.26, ALogP 2.9, HBA 3, HBD 0, PSA 30.19, QED 0.67
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=S)NCc2ccccc2)c(O)c1
InChIKey: XYPSMTZLBJAMNC-KGENOOAVSA-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 356.5, ALogP 3.24, HBA 4, HBD 3, PSA 59.89, QED 0.4
Compound (SMILES): COc1ccc(/C=N\NC(=O)c2c(C)nc3ccc(Br)cn23)cc1
InChIKey: VLQLREBXDINPJM-OCKHKDLRSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 387.24, ALogP 3.18, HBA 5, HBD 1, PSA 67.99, QED 0.55
Compound (SMILES): CN(C)CCCOc1cc(-c2ccncc2)cc2[nH]nc(N)c12
InChIKey: SELXDFVNFMEQCP-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKACA
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 311.39, ALogP 2.54, HBA 5, HBD 2, PSA 80.06, QED 0.68
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=S)NC)c(O)c1
InChIKey: JKINYHZVWPTNHP-OQLLNIDSSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 280.4, ALogP 1.67, HBA 4, HBD 3, PSA 59.89, QED 0.43
Compound (SMILES): CC(=O)NCC/N=C(\C)c1sc2ccccc2c1O
InChIKey: CMCMWVDGRBJHLE-OQLLNIDSSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 276.36, ALogP 2.55, HBA 4, HBD 2, PSA 61.69, QED 0.67
Compound (SMILES): C#CCn1/c(=N/C(=O)CSC(C)=O)sc2cc(F)ccc21
InChIKey: XHEATJAAAMIVPU-PEZBUJJGSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88943
Assay: PUBCHEM_BIOASSAY: Mode of action assay-Automated electrophysiology assay of compounds that potentiate KCNQ2 potassium channel. (Class of assay: confirmatory) [Related pubchem assays: 2258 (Summary assay for the KCNQ2 potentiators.), 2558 (Automated patch clamp assay for KCNQ2 mutant W236L cell line with 936 test compounds, and 91 are found active.), 2239 (Primary HTS assay for KCNQ2 potentiators with 305606 compounds tested, and 1644 are found to be active.), 2287 (Confirmatory screen assay in duplicate for 1189 compounds identified through HTS, and 804 are found active.)]
Measurement: EC50 = 2970 nM (pChEMBL 5.53000020980835)
Descriptors: MW 322.39, ALogP 2.18, HBA 5, HBD 0, PSA 51.43, QED 0.81
Compound (SMILES): COc1ccc2nc3c(O)n(/N=C/c4ccc(OC)c(CN5CCCC5)c4)c(C)nc-3c2c1
InChIKey: ZXHJBZNJUGTASZ-VULFUBBASA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 445.52, ALogP 4.05, HBA 8, HBD 1, PSA 85, QED 0.45
Compound (SMILES): CC(C)NC1=NNC(=O)C1=Cc1cc2ccccc2[nH]1
InChIKey: JVURXNNRGXPWGP-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 268.32, ALogP 1.99, HBA 3, HBD 3, PSA 69.28, QED 0.73
Compound (SMILES): O=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)C12CC3CC(CC(C3)C1)C2
InChIKey: TYOLLYXXIYYKAX-VXLYETTFSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 343.38, ALogP 2.97, HBA 5, HBD 2, PSA 104.83, QED 0.5
Compound (SMILES): Cn1cc(-c2cnn3c(N)c(-c4ccc(NC(=O)Nc5cccc(C(F)(F)F)c5)cc4)cnc23)cn1
InChIKey: UOOZSMNSBYVUGZ-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 492.47, ALogP 5.04, HBA 7, HBD 3, PSA 115.16, QED 0.33
Compound (SMILES): COc1ccc2c(c1)c(C(=O)N/N=C/c1ccc(O)c(O)c1)c(C)n2C
InChIKey: GRSYYSJWKKXZNH-KEBDBYFISA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 353.38, ALogP 2.67, HBA 6, HBD 3, PSA 96.08, QED 0.38
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)c(F)c2)c1
InChIKey: FGSVLADZCDNNOC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SRC
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 393.4, ALogP 5.04, HBA 3, HBD 4, PSA 95.83, QED 0.39
Compound (SMILES): CCOc1ccc(/C=C2\CCc3ccccc3C2=O)cc1
InChIKey: DYGMQSSRLXYBCP-DTQAZKPQSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 278.35, ALogP 4.3, HBA 2, HBD 0, PSA 26.3, QED 0.78
Compound (SMILES): C/C(=N\NC(=S)NC1CCCCC1)c1c(F)cccc1F
InChIKey: HRBNRYAYRGUGDR-VXLYETTFSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 311.4, ALogP 3.49, HBA 2, HBD 2, PSA 36.42, QED 0.51
Compound (SMILES): Cc1ccc(/C=N/NC(=O)CCCOc2ccc(Cl)cc2Cl)cc1
InChIKey: AXWYIEFZXFZMML-CIAFOILYSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 365.26, ALogP 4.61, HBA 3, HBD 1, PSA 50.69, QED 0.44
Compound (SMILES): N#Cc1ccc2nc(N)n(-c3nccs3)c2c1
InChIKey: DVWFMBFZDOBWAD-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 241.28, ALogP 1.94, HBA 6, HBD 1, PSA 80.52, QED 0.71
Compound (SMILES): COc1cc(/C=N/Nc2nc(Nc3ccc(C)cc3)nc(-n3nc(C)cc3C)n2)cc(OC)c1OC
InChIKey: CJKCFLYRDSJZME-VULFUBBASA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 488.55, ALogP 4.2, HBA 11, HBD 2, PSA 120.6, QED 0.26
Compound (SMILES): Cc1cnc(Nc2cccc(S(N)(=O)=O)c2)nc1Nc1ccc(OCC(N)=O)cc1
InChIKey: ZVWRFVCNQOECJS-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6M4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G3
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 428.47, ALogP 1.78, HBA 8, HBD 4, PSA 162.32, QED 0.42
Compound (SMILES): Cc1cc(N/N=C/c2ccc([N+](=O)[O-])o2)nc2ccccc12
InChIKey: NNWFDORZRKRZBL-CXUHLZMHSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 296.29, ALogP 3.49, HBA 6, HBD 1, PSA 93.56, QED 0.45
Compound (SMILES): COCCNC(=S)N/N=C(\C)c1ccc(O)cc1
InChIKey: SMSHEMNTRBQKDX-NTEUORMPSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 267.35, ALogP 1.23, HBA 4, HBD 3, PSA 65.88, QED 0.32
Compound (SMILES): COc1cc(/C=N/Nc2nc(C)nc3c2cnn3-c2ccccc2)ccc1O
InChIKey: QVZJKGXVIWDRGT-SRZZPIQSSA-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 374.4, ALogP 3.28, HBA 8, HBD 2, PSA 97.45, QED 0.41
Compound (SMILES): CS(=O)(=O)Nc1ccc(Nc2ccc3[nH]nc(N)c3c2)cc1
InChIKey: YZHOOLPUTYUPEQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LCK
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 317.37, ALogP 2.26, HBA 5, HBD 4, PSA 112.9, QED 0.59
Compound (SMILES): O=C(N/N=C/c1cccs1)c1[nH]nc2c1CCC2
InChIKey: RHTNOJVNXRSZGT-NTUHNPAUSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 260.32, ALogP 1.72, HBA 4, HBD 2, PSA 70.14, QED 0.65
Compound (SMILES): COc1ccc(/C=N/NC(=O)CCn2c3ccccc3c3ccccc32)cc1O
InChIKey: CXMBHGPYRUWOBB-BUVRLJJBSA-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 387.44, ALogP 4.05, HBA 5, HBD 2, PSA 75.85, QED 0.39
Compound (SMILES): COC(=O)c1cc(=O)n(Cc2ccco2)/c(=N/c2ccc(F)cc2)s1
InChIKey: MKUHHHLHGUCERV-ZPHPHTNESA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 360.37, ALogP 2.71, HBA 7, HBD 0, PSA 73.8, QED 0.67
Compound (SMILES): O=C(N/N=C/C=C\c1ccco1)c1cccs1
InChIKey: YABRUOZHPIBVBK-RRRSZIBASA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 246.29, ALogP 2.77, HBA 4, HBD 1, PSA 54.6, QED 0.67
Compound (SMILES): CCOC(=O)c1cc(CC)sc1/N=C/C1C(=O)NC(=S)NC1=O
InChIKey: YYGVRMSAFPIROO-GIDUJCDVSA-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 353.43, ALogP 1.34, HBA 7, HBD 2, PSA 96.86, QED 0.36
Compound (SMILES): CC(C)c1nnc2ccc(-c3c(-c4ccc(F)cc4F)nc4occn34)nn12
InChIKey: AKOITYPGORWENQ-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 380.36, ALogP 4.1, HBA 7, HBD 0, PSA 73.52, QED 0.47
Compound (SMILES): OCCNc1cc(-c2c[nH]c3ncccc23)cc(Cl)n1
InChIKey: BERZRFJWHSXBCR-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 288.74, ALogP 2.68, HBA 4, HBD 3, PSA 73.83, QED 0.65
Compound (SMILES): CC(C)OC1=NNC(=O)C1=Cc1c[nH]c2ccccc12
InChIKey: RRUJKDOVAZSBLK-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 269.3, ALogP 2.42, HBA 3, HBD 2, PSA 66.48, QED 0.82
Compound (SMILES): CN1CCN(c2ccc(Nc3nc(N)c(C(=O)c4c(Cl)cccc4Cl)s3)cc2)CC1
InChIKey: QDMKHRICOLBXIP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP4K4
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 462.41, ALogP 4.76, HBA 7, HBD 2, PSA 74.49, QED 0.53
Compound (SMILES): Fc1ccc2c(c1)-c1n[nH]cc1CS2
InChIKey: UCEVASZFLAMHAD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CHEK2
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 206.25, ALogP 2.82, HBA 2, HBD 1, PSA 28.68, QED 0.72
Compound (SMILES): C(=N/Nc1nc2ccccc2[nH]1)\c1ccccn1
InChIKey: BSBMFOXNMBUEKA-OQLLNIDSSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 41686 nM (pChEMBL 4.380000114440918)
Descriptors: MW 237.27, ALogP 2.4, HBA 4, HBD 2, PSA 65.96, QED 0.54
Compound (SMILES): O=C(CNC(=O)c1ccc2c(c1)OCO2)N/N=C(Br)/C=C/c1ccccc1
InChIKey: GERVYRXINMJNEI-LZDZMTAZSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 430.26, ALogP 2.68, HBA 5, HBD 2, PSA 89.02, QED 0.55
Compound (SMILES): OC1CCC(Nc2nc(Cl)cc(-c3c[nH]c4ncccc34)n2)CC1
InChIKey: FUMCKNCUEAQHCV-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP2K1
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 343.82, ALogP 3.39, HBA 5, HBD 3, PSA 86.72, QED 0.63
Compound (SMILES): COCCN(C)C(=O)c1c(-c2ccc3[nH]ncc3c2)nnn1Cc1ccccc1
InChIKey: FDBPGAHVEGEARY-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 390.45, ALogP 2.59, HBA 6, HBD 1, PSA 88.93, QED 0.52
Compound (SMILES): Cc1cc(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)c(F)c2)ccc1F
InChIKey: SJMFZIGFOIPNPE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ABL1
Measurement: Ki > 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 393.4, ALogP 5.04, HBA 3, HBD 4, PSA 95.83, QED 0.39
Compound (SMILES): CCn1c(=O)c(=CNc2ccccc2)sc1=C(C#N)C(=O)O
InChIKey: SWLRONFWCBZUSI-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 315.35, ALogP 0.54, HBA 6, HBD 2, PSA 95.12, QED 0.86
Compound (SMILES): CN1CCC(NC(=O)c2cc3c(-c4ccccc4)n[nH]c3s2)CC1
InChIKey: RIBBPSYZBQQTQC-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q13555
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK2G
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 340.45, ALogP 3.12, HBA 4, HBD 2, PSA 61.02, QED 0.77
Compound (SMILES): COc1cccc(CNC(=O)c2cc3c(-c4ccccc4)n[nH]c3s2)c1
InChIKey: GQLWKGVBOIYMTN-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 363.44, ALogP 4.23, HBA 4, HBD 2, PSA 67.01, QED 0.56
Compound (SMILES): N#CCOc1ccc(Nc2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2Br)cc1
InChIKey: MVJMMLFMPWITEJ-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 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 475.33, ALogP 3.28, HBA 8, HBD 3, PSA 143.02, QED 0.47
Compound (SMILES): COCCOC1CCC(n2nc(-c3ccc(Nc4nc5cc(C)cc(Cl)c5o4)cc3)c3c(N)ncnc32)CC1
InChIKey: NFKMFNBKEOQNPZ-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 548.05, ALogP 6.07, HBA 10, HBD 2, PSA 126.14, QED 0.22
Compound (SMILES): CC1CCC/C=C/C2CC(O)CC2C(O)/C=C/C(=O)O1
InChIKey: KQNZDYYTLMIZCT-GFGVWQOPSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 280.36, ALogP 1.96, HBA 4, HBD 2, PSA 66.76, QED 0.53
Compound (SMILES): O=C(Nc1n[nH]c2ccc(-c3cn(Cc4ccccc4)nn3)cc12)c1ccc(Cl)cc1
InChIKey: QATMNAAQTUISJK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK2
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 428.88, ALogP 4.78, HBA 5, HBD 2, PSA 88.49, QED 0.42
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: VP16 counterscreen 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: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 258.25, ALogP 3.41, HBA 3, HBD 1, PSA 50.69, QED 0.52
Compound (SMILES): N#Cc1cc2c(=O)n3ccccc3nc2n(Cc2ccco2)/c1=N/C(=O)c1ccco1
InChIKey: YTKDDTDTKZGUHJ-NCELDCMTSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 411.38, ALogP 2.5, HBA 8, HBD 0, PSA 118.8, QED 0.42
Compound (SMILES): Cc1cc(C)cc(OCC(=O)N/N=C/c2ccc([N+](=O)[O-])o2)c1
InChIKey: IXUHULLLDDBVHD-LZYBPNLTSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 7116 nM (pChEMBL 5.150000095367432)
Descriptors: MW 317.3, ALogP 2.33, HBA 6, HBD 1, PSA 106.97, QED 0.5
Compound (SMILES): COc1ccccc1/C=C/C=N/NC(=O)c1cc(-c2ccco2)[nH]n1
InChIKey: JHBLCZRYGJRHFA-XLWYYFMFSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 336.35, ALogP 3.11, HBA 5, HBD 2, PSA 92.51, QED 0.53
Compound (SMILES): Nc1nnc2ccc(-c3ccccc3)cn12
InChIKey: FZRQOLPYIUHEQW-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: AKT1
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: 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 = 5011.9 nM (pChEMBL 5.300000190734863)
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: 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 = 100000 nM (pChEMBL 4)
Descriptors: MW 259.69, ALogP 3.34, HBA 3, HBD 1, PSA 50.19, QED 0.68
Compound (SMILES): CC(C)(CN)CNc1cc(-c2c[nH]c3ncccc23)cc(F)n1
InChIKey: XXSPHNFKLDJDAK-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FLT3
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 313.38, ALogP 3.16, HBA 4, HBD 3, PSA 79.62, QED 0.63
Compound (SMILES): O=[N+]([O-])c1ccc(Nc2nc(N/N=C/c3cccc(F)c3)nc(N3CCCC3)n2)cc1
InChIKey: SFWSUWQILPYFEI-LPYMAVHISA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
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: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSF1R
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 355.44, ALogP 2.23, HBA 5, HBD 3, PSA 81.67, QED 0.47
Compound (SMILES): Cc1c(/C=N/NC(=O)c2ccc(O)cc2)c2ccccn2c1C(=O)c1ccc(F)cc1
InChIKey: OJWYATRMXOPJPN-VULFUBBASA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
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: 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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 282.3, ALogP 2.72, HBA 5, HBD 3, PSA 82.53, QED 0.51
Compound (SMILES): CCCc1ccc2nccc(NC(=O)Nc3cccc(C(F)(F)F)n3)c2c1
InChIKey: CJJKTILOCMYOOH-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: IKBKE
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 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: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 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: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK2
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 244.69, ALogP 2.86, HBA 3, HBD 2, PSA 67.59, QED 0.65
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=O)c2ccc3[nH]cnc3c2)c(O)c1
InChIKey: XZOPIDIWGAMWED-SSDVNMTOSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: PubChem BioAssay. Fluorescence polarization aasay to screen for inhibitors that compete for the binding of FadD28 to a bisubstrate Measured in Biochemical System Using Plate Reader - 2147-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  13100 nM (pChEMBL 4.882999897003174)
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: 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 = 316.2 nM (pChEMBL 6.5)
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: 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 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: 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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 371.4, ALogP 3.85, HBA 7, HBD 2, PSA 92.52, QED 0.41
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1cc(-c2ccncc2)nc2ccccc12
InChIKey: VLWQETWWVVCGCX-WSDLNYQXSA-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 = 891.25 nM (pChEMBL 6.050000190734863)
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: 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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 419.28, ALogP 2.07, HBA 6, HBD 2, PSA 87.05, QED 0.57
Compound (SMILES): O=C(Cc1ccccc1Cl)Nc1ccc2cn[nH]c2c1
InChIKey: LNYJUWCJKQGEPR-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 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: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FLT3
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 352.46, ALogP 3.67, HBA 3, HBD 2, PSA 61.02, QED 0.75
Compound (SMILES): Clc1ccc(/C=N/c2c(-c3ccco3)nc3ccccn23)cc1
InChIKey: XWEIYTPGPYQXED-UDWIEESQSA-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 321.77, ALogP 5, HBA 4, HBD 0, PSA 42.8, QED 0.5
Compound (SMILES): O=C(N/N=C/c1ccccn1)c1cc(-c2ccc(Cl)cc2)nc2ccccc12
InChIKey: VSKQBNLMLOXVED-AFUMVMLFSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID2284, AID2285, AID2348, AID2352, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2495, AID2497, AID2498, AID2500, AID434981, AID449737, AID463105, AID485352, AID488822, AID488842, AID488935]
Measurement: EC50 > 31500 nM (pChEMBL 4.501999855041504)
Descriptors: MW 386.84, ALogP 4.71, HBA 4, HBD 1, PSA 67.24, QED 0.41
Compound (SMILES): C/C(=N\NC(=S)NCC(C)(C)C)c1cc(F)cc(F)c1O
InChIKey: AMAGDRKSRLIMBF-QGMBQPNBSA-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 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: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ROCK1
Measurement: Ki > 10000 nM (pChEMBL 5)
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: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 268.32, ALogP 1.91, HBA 4, HBD 1, PSA 57.59, QED 0.68
Compound (SMILES): NC(COc1cncc(-c2ccc3[nH]c(=O)oc3c2)c1)Cc1c[nH]c2ccccc12
InChIKey: KAKGFGCTONHQJW-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 400.44, ALogP 3.61, HBA 5, HBD 3, PSA 109.93, QED 0.4
Compound (SMILES): O=C(N/N=C/c1c[nH]c2ccccc12)c1cc(-c2cccc3ccccc23)[nH]n1
InChIKey: XXZVEAUUAWXIQV-AFUMVMLFSA-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 379.42, ALogP 4.48, HBA 3, HBD 3, PSA 85.93, QED 0.32
Compound (SMILES): O=C1Nc2ccccc2Nc2cc(-c3ccncc3Cl)ccc21
InChIKey: BLUHZSPELLCJKH-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2X6
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: HIPK2
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 321.77, ALogP 4.71, HBA 3, HBD 2, PSA 54.02, QED 0.68
Compound (SMILES): O=S(=O)(NCCNCC=Cc1ccc(Br)cc1)c1cccc2cnccc12
InChIKey: ZKZXNDJNWUTGDK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PAK4
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
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: 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 = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 294.81, ALogP 2.66, HBA 4, HBD 0, PSA 42.63, QED 0.45
Compound (SMILES): Cc1ccccc1-c1c(C(=O)O)n(CCCOc2cccc3ccccc23)c2ccccc12
InChIKey: STISJUSFFZAZMP-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: EEF2K
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 435.52, ALogP 6.94, HBA 3, HBD 1, PSA 51.46, QED 0.28
Compound (SMILES): COc1ccc(/N=C/c2sc(O)c3ccccc23)cc1
InChIKey: GDWUWJSIRSBEFA-LICLKQGHSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 283.35, ALogP 4.37, HBA 4, HBD 1, PSA 41.82, QED 0.73
Compound (SMILES): NC(=O)c1cc(-c2cccs2)n2nccc2n1
InChIKey: DOHPSTCWWHHDGL-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DYRK1B
Measurement: Ki = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 244.28, ALogP 1.56, HBA 5, HBD 1, PSA 73.28, QED 0.74