lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCNc1nc(C)c(-c2ccnc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3)n2)s1
InChIKey: RPMKNQKYFFKBAZ-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 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 437.57, ALogP 3.75, HBA 8, HBD 2, PSA 86.28, QED 0.61
Compound (SMILES): Cc1cccc(C)c1-n1c(=O)/c(=C/c2ccncc2)s/c1=C(\C#N)C(=O)c1c(C)[nH]c2ccccc12
InChIKey: UBHXRJJQNSIFIN-NSFVSSNYSA-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 490.59, ALogP 4.09, HBA 6, HBD 1, PSA 91.54, QED 0.38
Compound (SMILES): CCn1/c(=N/C(=O)CSC(C)=O)sc2cc(OC)ccc21
InChIKey: DJKDHXHEHWWVKJ-PFONDFGASA-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 324.43, ALogP 2.44, HBA 6, HBD 0, PSA 60.66, QED 0.87
Compound (SMILES): O=C(N/N=C/c1cc(O)ccc1Br)c1cccnc1
InChIKey: DVESYZFNOVQPBZ-LZYBPNLTSA-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 320.15, ALogP 2.31, HBA 4, HBD 2, PSA 74.58, QED 0.67
Compound (SMILES): O=C(N/N=C/c1c(Cl)[nH]c2ccccc12)c1sc2ccccc2c1Cl
InChIKey: JBNHJXLVBXWVIV-ZVBGSRNCSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 388.28, ALogP 5.45, HBA 3, HBD 2, PSA 57.25, QED 0.36
Compound (SMILES): CNCCOc1cncc(-c2ccc3[nH]nc(C)c3c2)c1
InChIKey: VYACUCWGDYRIAG-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 282.35, ALogP 2.53, HBA 4, HBD 2, PSA 62.83, QED 0.71
Compound (SMILES): COc1cc(O)oc1/C=N/c1ccc(C(=O)O)cc1
InChIKey: HWJHGIIVWAXMNP-VGOFMYFVSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibitors of Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 1663 (Primary HTS), 1678 (Summary of Project)]
Measurement: EC50 = 10698 nM (pChEMBL 4.96999979019165)
Descriptors: MW 261.23, ALogP 2.44, HBA 5, HBD 2, PSA 92.26, QED 0.82
Compound (SMILES): Nc1ncnc2nc3ccccc3n12
InChIKey: OTDQOKVNUPSUAI-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 = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 185.19, ALogP 0.86, HBA 5, HBD 1, PSA 69.1, QED 0.56
Compound (SMILES): COc1ccc(CCN2C(=O)CC(C(N)=O)S/C2=N\c2ccccc2)cc1
InChIKey: KOEPGAAWKSBMJZ-XDOYNYLZSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 383.47, ALogP 2.74, HBA 5, HBD 1, PSA 84.99, QED 0.83
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(C=Cc3ccccc3)n2)n[nH]1
InChIKey: BLQYVHBZHAISJM-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 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 375.48, ALogP 3.17, HBA 6, HBD 2, PSA 72.97, QED 0.71
Compound (SMILES): COc1ccc2c(NC(=O)Nc3cccc(Br)n3)ccnc2c1
InChIKey: UQJQNZHGEVLHST-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 373.21, ALogP 4.04, HBA 4, HBD 2, PSA 76.14, QED 0.68
Compound (SMILES): O=C(N/N=C/c1c(O)ccc2ccccc12)c1ccc(Br)o1
InChIKey: HLEUDUNWWHNOLP-GIJQJNRQSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 359.18, ALogP 3.66, HBA 4, HBD 2, PSA 74.83, QED 0.55
Compound (SMILES): NC(Cc1c[nH]c2ccccc12)C(=O)Nc1cncc(C=Cc2ccncc2)c1
InChIKey: RFVBRKXQYUDGIO-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 383.45, ALogP 3.64, HBA 4, HBD 3, PSA 96.69, QED 0.47
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3coc4ncnc(N)c34)cc2)c1
InChIKey: GWMATETWMAQOFL-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 359.39, ALogP 4.42, HBA 5, HBD 3, PSA 106.07, QED 0.5
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1nc(C(=O)O)c(-c3ccc(CO)cc3)s1)CC2
InChIKey: XTVULKIROSNNTG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RET
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 542.64, ALogP 5.43, HBA 8, HBD 3, PSA 115.65, QED 0.26
Compound (SMILES): Cc1ccccc1/N=C/c1cccc(O)c1O
InChIKey: ZRCVEOZTIDPZGR-OQLLNIDSSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 227.26, ALogP 3.16, HBA 3, HBD 2, PSA 52.82, QED 0.61
Compound (SMILES): CC/N=C1/S/C(=C/c2cc(C)n(Cc3ccccc3)c2C)C(=O)N1CC
InChIKey: ZBLDEBHNTHVKJN-HNPUNDFXSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose-response cell-based counterscreen assay to identify agonists of the Sphingosine 1-Phosphate Receptor 4 (S1P4): Sphingosine 1-Phosphate Receptor 5 (S1P5) agonist assay Set 2. (Class of assay: confirmatory) 
Measurement: EC50  63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 367.52, ALogP 4.47, HBA 4, HBD 0, PSA 37.6, QED 0.73
Compound (SMILES): COc1cc(-c2ccc3c(c2)NC(=O)c2ccc(-c4ccccc4NS(C)(=O)=O)cc2N3)cc(OC)c1OC
InChIKey: JYRQCAFYZKCCBK-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 545.62, ALogP 5.73, HBA 7, HBD 3, PSA 114.99, QED 0.27
Compound (SMILES): Cc1nn(C)c(C)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)[nH]c12
InChIKey: YQKMXWUAKZDDLP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PIM3
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 453.54, ALogP 6.05, HBA 4, HBD 2, PSA 80.14, QED 0.29
Compound (SMILES): CCN(CC)CCOc1ccc(-c2nc3c(C(N)=O)cccc3[nH]2)cc1
InChIKey: XFCOCCMXXFTEEC-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 352.44, ALogP 3.05, HBA 4, HBD 2, PSA 84.24, QED 0.65
Compound (SMILES): Cc1cc(/C=N/NC(=O)c2cccc(F)c2)c(C)n1-c1ccccc1
InChIKey: WXCOJRXKZHRIGE-LPYMAVHISA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 335.38, ALogP 4, HBA 3, HBD 1, PSA 46.39, QED 0.57
Compound (SMILES): FC(F)(F)c1ccccc1NC(=S)N/N=C1\CC2CC=CC12
InChIKey: KEWKHWSOEKBVJT-DEDYPNTBSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 325.36, ALogP 3.94, HBA 2, HBD 2, PSA 36.42, QED 0.49
Compound (SMILES): COc1ccccc1OCC(=O)N/N=C/c1cccc2cccnc12
InChIKey: LKDDSTHUSNJDCN-CIAFOILYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 335.36, ALogP 2.77, HBA 5, HBD 1, PSA 72.81, QED 0.56
Compound (SMILES): CC1=NC(=S)NC(c2cccs2)/C1=C(\O)OCC(C)C
InChIKey: XKEPDRQZFSVBFH-ACCUITESSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 310.44, ALogP 3.58, HBA 4, HBD 2, PSA 53.85, QED 0.66
Compound (SMILES): Oc1ccc(/C=N/n2c3ccccc3c3ccccc32)cc1
InChIKey: FVZQRLHCNICBKC-DEDYPNTBSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 286.33, ALogP 4.38, HBA 3, HBD 1, PSA 37.52, QED 0.55
Compound (SMILES): Oc1c(Cl)cc(Cl)cc1/C=N\c1cc(C(F)(F)F)ccc1N1CCc2ccccc2C1
InChIKey: ZPHAICVFCDDZKO-ULPWCQAASA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 465.3, ALogP 7.03, HBA 3, HBD 1, PSA 35.83, QED 0.42
Compound (SMILES): CCOC(=O)c1c2ccc(OCC(=O)N/N=C/c3ccc(C)cc3)cc2n2ccccc12
InChIKey: ULGZIELJJFJICI-CVKSISIWSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 429.48, ALogP 4.11, HBA 6, HBD 1, PSA 81.4, QED 0.27
Compound (SMILES): Cc1ccc(-c2c(C(=O)N/N=C/c3cccc(Cl)c3)nnn2-c2nonc2N)cc1
InChIKey: DTSJGFAHCYJYMM-LSHDLFTRSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1966, AID2569]
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 422.84, ALogP 2.63, HBA 9, HBD 2, PSA 137.11, QED 0.37
Compound (SMILES): CC(=O)Nc1cccc(/C(C)=N/NC(=S)NC(C)C)c1
InChIKey: INVWJBAHOMIKRU-LICLKQGHSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 292.41, ALogP 2.24, HBA 3, HBD 3, PSA 65.52, QED 0.45
Compound (SMILES): C/C(=N\NC(=O)c1ccc(CN2CCOCC2)cc1)c1ccc(NC(=O)c2ccccc2)cc1
InChIKey: USGNESPHTIOJSF-ZTKZIYFRSA-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 456.55, ALogP 3.93, HBA 5, HBD 2, PSA 83.03, QED 0.42
Compound (SMILES): O=C(N/N=C/C(Br)=C/c1ccccc1)c1[nH]nc2c1CCC2
InChIKey: YOXLOCCSYKQCIW-QHSPSIEVSA-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 359.23, ALogP 3.05, HBA 3, HBD 2, PSA 70.14, QED 0.65
Compound (SMILES): COCCOC1CCC(n2nc(-c3ccc(Nc4nc5cc(C)cc(C)c5o4)cc3)c3c(N)ncnc32)CC1
InChIKey: CFIBXVQLBVNOHW-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 527.63, ALogP 5.72, HBA 10, HBD 2, PSA 126.14, QED 0.24
Compound (SMILES): O=C(N/N=C/c1cccnc1)c1cc(-c2cccs2)nc2ccccc12
InChIKey: MHSMZODRCUAHKD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 358.43, ALogP 4.12, HBA 5, HBD 1, PSA 67.24, QED 0.44
Compound (SMILES): Oc1ccccc1/C=N/Nc1nc2ccccc2o1
InChIKey: VEWGEYARSOOEBT-OQLLNIDSSA-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 253.26, ALogP 2.98, HBA 5, HBD 2, PSA 70.65, QED 0.56
Compound (SMILES): Clc1ccc(-c2n[nH]cc2-c2ccncn2)cc1Cl
InChIKey: HHHWHXLLZCRLAO-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 291.14, ALogP 3.84, HBA 3, HBD 1, PSA 54.46, QED 0.78
Compound (SMILES): CCOc1nc(C(=O)NCc2ccncc2)cc(N)c1C#N
InChIKey: GPVFWBNYDOWIIQ-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 297.32, ALogP 1.26, HBA 6, HBD 2, PSA 113.92, QED 0.86
Compound (SMILES): CN(C)c1ccc(Nc2cc(-c3csc(Br)c3)[nH]n2)cc1
InChIKey: JQAOLPKLHNHEJX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RET
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 363.28, ALogP 4.71, HBA 4, HBD 2, PSA 43.95, QED 0.71
Compound (SMILES): COCC/N=c1\scc(-c2ccco2)n1/N=C/c1ccc(O)c(O)c1O
InChIKey: TVUAJMUUHUHLEM-PZFQXLDKSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 375.41, ALogP 2.36, HBA 9, HBD 3, PSA 112.71, QED 0.35
Compound (SMILES): C/N=C1\SC(CC(=O)Nc2ccc(F)cc2F)C(=O)N1/N=C/c1ccc(OC(F)F)c(OC)c1
InChIKey: VGBDYPBIXCJEQO-MSBNVTPASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 498.46, ALogP 3.87, HBA 7, HBD 1, PSA 92.59, QED 0.44
Compound (SMILES): C/C(=N\NC(=S)Nc1ccccc1C)C1Cc2ccccc2C(=O)O1
InChIKey: VLWNAJYYDLWJMT-FYJGNVAPSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 353.45, ALogP 3.44, HBA 4, HBD 2, PSA 62.72, QED 0.38
Compound (SMILES): O=C(N/N=C/c1ccc(O)cc1)c1cc(-c2ccc3c(c2)OCO3)[nH]n1
InChIKey: NHQIDOXOFBWQAN-DJKKODMXSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 350.33, ALogP 2.27, HBA 6, HBD 3, PSA 108.83, QED 0.49
Compound (SMILES): O=C1C(=NNc2cccc3c(=O)[nH][nH]c(=O)c23)C(c2ccccc2)=NN1c1ccccc1
InChIKey: LGAUPFRHNGMZDU-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: AKT3
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 424.42, ALogP 2.44, HBA 6, HBD 3, PSA 122.78, QED 0.44
Compound (SMILES): C=CCNC(=S)N/N=C(\C)c1cccnc1
InChIKey: IZBNVOVKJPLERM-NTEUORMPSA-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 234.33, ALogP 1.46, HBA 3, HBD 2, PSA 49.31, QED 0.36
Compound (SMILES): Cc1ccc(C)c(NC(=O)c2cc(-c3ccco3)nc3ccccc23)c1
InChIKey: JMIIFJIJWDCOEP-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P36507
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP2K2
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 342.4, ALogP 5.36, HBA 3, HBD 1, PSA 55.13, QED 0.54
Compound (SMILES): O=[N+]([O-])c1ccc(/C=N/NC(=S)Nc2ccc(Cl)cc2Cl)s1
InChIKey: OCVPPRJMAXRWNW-GIDUJCDVSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 375.26, ALogP 4.28, HBA 5, HBD 2, PSA 79.56, QED 0.36
Compound (SMILES): N#C/C(=N\Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)C(N)=S
InChIKey: XGUYCRYMNAWFJL-XMHGGMMESA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 365.48, ALogP 1.83, HBA 6, HBD 2, PSA 111.58, QED 0.47
Compound (SMILES): O=c1c(/C=N/c2nc[nH]n2)coc2cc(Br)ccc12
InChIKey: OMRVNYKAJOSISW-LNKIKWGQSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 319.12, ALogP 2.42, HBA 5, HBD 1, PSA 84.14, QED 0.74
Compound (SMILES): Nc1ncnc(Nc2ccc(Cl)cc2)n1
InChIKey: YRZQHIVOIFJEEE-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 221.65, ALogP 1.85, HBA 5, HBD 2, PSA 76.72, QED 0.81
Compound (SMILES): CCCCNC(=O)/C(C#N)=c1\s/c(=C\c2ccccc2OC(F)F)c(=O)n1CCCOC
InChIKey: SSWVXUHRIZUHRC-KLGIMIIGSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 = 88500 nM (pChEMBL 4.050000190734863)
Descriptors: MW 465.52, ALogP 1.97, HBA 7, HBD 1, PSA 93.35, QED 0.51
Compound (SMILES): Cc1cc(NC(=O)Cc2ccc(-c3cccc4[nH]nc(N)c34)cc2)ccc1F
InChIKey: MADCXGNPDBWPLM-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: AKT3
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 374.42, ALogP 4.44, HBA 3, HBD 3, PSA 83.8, QED 0.49
Compound (SMILES): CN(C)c1ccc(CNC(=O)c2cc3c(-c4ccccc4)n[nH]c3s2)cc1
InChIKey: OSYFIVGHFZBFOD-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 376.49, ALogP 4.29, HBA 4, HBD 2, PSA 61.02, QED 0.55
Compound (SMILES): O=[N+]([O-])/C=C/c1cccc(F)c1
InChIKey: NOXNBNYWEWJUTM-SNAWJCMRSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human FBPase D127A mutant expressed in Escherichia coli BL21 (DE3) using FBP as substrate incubated for 5 mins by malachite green dye based spectrophotometry
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 167.14, ALogP 2.07, HBA 2, HBD 0, PSA 43.14, QED 0.5
Compound (SMILES): CC(=O)c1c(-c2ccccc2)nn(C)c(=O)c1N
InChIKey: RZDNYNCXGHYUOC-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 = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 243.27, ALogP 1.23, HBA 5, HBD 1, PSA 77.98, QED 0.8
Compound (SMILES): Cc1ccc(Cn2cc(-c3ccc4[nH]ncc4c3)nn2)c(C)c1
InChIKey: OPOGDZANLATWGS-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 303.37, ALogP 3.49, HBA 4, HBD 1, PSA 59.39, QED 0.63
Compound (SMILES): CC/N=C1/S/C(=C\c2cn(CC(=O)NCc3ccco3)c3ccccc23)C(=O)N1CC
InChIKey: BHGYVGCYQCKBRO-VNSYZNKPSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 436.54, ALogP 3.86, HBA 6, HBD 1, PSA 79.84, QED 0.57
Compound (SMILES): Cc1cccc(/N=C2/Sc3nc4c(C)c(C)ccc4cc3CN2CCN2CCOCC2)c1
InChIKey: FRJAILGXXXSCHA-CYYJNZCTSA-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 446.62, ALogP 5.09, HBA 5, HBD 0, PSA 40.96, QED 0.56
Compound (SMILES): C/C(=N/Nc1ccc([N+](=O)[O-])cc1)c1c[nH]c2ccccc12
InChIKey: MACAZAICUYXHTF-WQRHYEAKSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 294.31, ALogP 3.91, HBA 4, HBD 2, PSA 83.32, QED 0.43
Compound (SMILES): O=C1NCc2c(Br)cccc21
InChIKey: TYRICULVJRGSTL-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RPS6KA3
Measurement: Ki > 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 212.05, ALogP 1.69, HBA 1, HBD 1, PSA 29.1, QED 0.7
Compound (SMILES): COc1ccc(/N=C2C(=N\c3ccc(OC)cc3)/N(c3ccccc3)C(=S)N/2C(=O)c2ccc(Cl)cc2)cc1
InChIKey: USQMHIHTNWBJRO-QPNRKFHMSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 555.06, ALogP 7.06, HBA 6, HBD 0, PSA 66.73, QED 0.24
Compound (SMILES): CN(C)c1ccc(/N=N/c2ccccn2)cc1
InChIKey: IOJNPSPGHUEJAQ-FOCLMDBBSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Binding affinity to human recombinant MAOA
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 226.28, ALogP 3.56, HBA 4, HBD 0, PSA 40.85, QED 0.75
Compound (SMILES): COc1ccc(-c2cc(C(=O)N(C3CCCCC3)C3CCCCC3)no2)cc1
InChIKey: RFMKOOPRTSYQNO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin)
Measurement: EC50 = 859 nM (pChEMBL 6.070000171661377)
Descriptors: MW 382.5, ALogP 5.46, HBA 4, HBD 0, PSA 55.57, QED 0.69
Compound (SMILES): Cn1cc(Nc2ncc(Cl)c(Nc3ccccc3C(N)=O)n2)cn1
InChIKey: ZKLJKKASNXVQBZ-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 = 10 nM (pChEMBL 8)
Descriptors: MW 343.78, ALogP 2.45, HBA 7, HBD 3, PSA 110.75, QED 0.66
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CO)n3cc(CCCSC)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CCCN=C(N)N)n3cc(C[C@@H](C)CC)nn3)CC2)n1
InChIKey: UINMUNMSVHZTGM-FGZCRSDWSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Counterscreen for IDE activators: Fluorescence polarization-based biochemical high throughput dose response assay for activators of recombinant IDE. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588439, AID588440, AID588442]
Measurement: EC50 = 2853 nM (pChEMBL 5.539999961853027)
Descriptors: MW 1306.78
Compound (SMILES): O=[N+]([O-])c1ccc(N/N=C/c2c[nH]c3ccccc23)cc1
InChIKey: SZXLLFMXEKZWSA-LICLKQGHSA-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 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 280.29, ALogP 3.52, HBA 4, HBD 2, PSA 83.32, QED 0.44
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(-c2coc3ncnc(N)c23)cc1
InChIKey: ISVHLTLEHRZKJC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase BRSK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDC3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KIAA1811
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 359.39, ALogP 4.42, HBA 5, HBD 3, PSA 106.07, QED 0.5
Compound (SMILES): COc1cccc(NC(=S)N/N=C2/CCCCc3ccccc32)c1
InChIKey: QIXVLLKJHLHITP-UZYVYHOESA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 339.46, ALogP 4.11, HBA 3, HBD 2, PSA 45.65, QED 0.5
Compound (SMILES): O=C(Cc1cccs1)N/N=C/C=C\c1ccco1
InChIKey: HTQHGHNAJKTWPN-CQMNRWPUSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 260.32, ALogP 2.7, HBA 4, HBD 1, PSA 54.6, QED 0.66
Compound (SMILES): Cc1ccc2nc(-c3ccc(N4/C(=N/C(=O)CCC(=O)O)SC5CS(=O)(=O)CC54)cc3)sc2c1
InChIKey: VJSXQLSQRFNGLH-BZZOAKBMSA-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 515.64, ALogP 3.74, HBA 7, HBD 1, PSA 117, QED 0.55
Compound (SMILES): COc1cccc(C(C)NC(=O)c2cnc(-c3ccncc3)s2)c1
InChIKey: LWBSSNRDDDFHSH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ROS1
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 339.42, ALogP 3.7, HBA 5, HBD 1, PSA 64.11, QED 0.77
Compound (SMILES): Cc1cccc(C(=O)Oc2ccc(/C=N/O)cc2)c1
InChIKey: SBSNFTNBYLAUII-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 255.27, ALogP 3.02, HBA 4, HBD 1, PSA 58.89, QED 0.3
Compound (SMILES): Cc1cccc(/N=C2\C(Cl)=C(O)OC2OC(=O)c2ccco2)c1
InChIKey: YTRYQLIIEHZXCP-QGOAFFKASA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 333.73, ALogP 3.84, HBA 6, HBD 1, PSA 81.26, QED 0.86
Compound (SMILES): CNC(=S)N/N=C/c1ccc(N(C)C)cc1
InChIKey: QUJRUAPPSQNJPM-MDWZMJQESA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 236.34, ALogP 1.18, HBA 3, HBD 2, PSA 39.66, QED 0.47
Compound (SMILES): CNC(=S)N/N=C(\C)c1cccc([N+](=O)[O-])c1
InChIKey: SVPMMHSHOCIKRZ-KPKJPENVSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 252.3, ALogP 1.41, HBA 4, HBD 2, PSA 79.56, QED 0.37
Compound (SMILES): Brc1ccc2cnc(Nc3ccncn3)cc2c1
InChIKey: IWPWKQLFCMXCMD-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 301.15, ALogP 3.53, HBA 4, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): CSC(=N)N/N=C/c1c(O)ccc2ccccc12
InChIKey: BPWGWGHGYGRHAL-OVCLIPMQSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 259.33, ALogP 2.77, HBA 4, HBD 3, PSA 68.47, QED 0.44
Compound (SMILES): CC(C)Oc1nccn2c(-c3ccnc(NCC(C)(C)O)n3)c(-c3ccc(F)cc3F)nc12
InChIKey: OTQSCDWPCPZRIU-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 > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 454.48, ALogP 4.1, HBA 8, HBD 2, PSA 97.46, QED 0.43
Compound (SMILES): COc1ccccc1/C=c1\sc2nc(-c3ccco3)nn2c1=O
InChIKey: ARTRSUNPGSVXOL-LCYFTJDESA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 325.35, ALogP 1.97, HBA 7, HBD 0, PSA 69.63, QED 0.58
Compound (SMILES): COc1cc(Nc2nccc(Nc3cc(C4CCCCC4)no3)n2)cc(OC)c1OC
InChIKey: OTVCFDOYUHREFJ-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 425.49, ALogP 5.03, HBA 9, HBD 2, PSA 103.56, QED 0.51
Compound (SMILES): Cc1ccc(S(=O)(=O)c2cc3ccccc3o/c2=N\c2ccc3c(c2)OCO3)cc1
InChIKey: GINWZNNPOTUXQY-VHXPQNKSSA-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 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 419.46, ALogP 4.54, HBA 6, HBD 0, PSA 78.1, QED 0.49
Compound (SMILES): N#CCC(=O)N/N=C/c1ccc(N2N=C(c3ccccc3)CC2c2ccccc2)cc1
InChIKey: ZQIITAJPTKTJID-OVVQPSECSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 407.48, ALogP 4.41, HBA 5, HBD 1, PSA 80.85, QED 0.49
Compound (SMILES): COc1ccc2cc(C(=O)N/N=C/c3sc4ccccc4c3O)ccc2c1
InChIKey: OEBJWDMDOPNYIZ-WSDLNYQXSA-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 376.44, ALogP 4.53, HBA 5, HBD 2, PSA 70.92, QED 0.41
Compound (SMILES): COc1ccc(OC)c(CNC(=O)c2cc(N)c(C#N)c(OC(C)C)n2)c1
InChIKey: JGHKUPWWROVUGB-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 370.41, ALogP 2.27, HBA 7, HBD 2, PSA 119.49, QED 0.77
Compound (SMILES): COCC(C)(C)CNc1nccc(-c2c(-c3ccc(F)cc3)nc3c(C)nccn23)n1
InChIKey: IILNBGZKSQQREW-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 420.49, ALogP 4.39, HBA 7, HBD 1, PSA 77.23, QED 0.48
Compound (SMILES): CC1CCN(Cc2c(C(=O)N/N=C/c3ccccc3O)nnn2-c2nonc2N)CC1
InChIKey: YUCTXNKJFYUALL-UFFVCSGVSA-N
Target: Krueppel-like factor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13887
Assay: PUBCHEM_BIOASSAY: Luminescence-based dose response cell-based high throughput screening assay for inhibitors of kruppel-like factor 5 (KLF5). (Class of assay: confirmatory) [Related pubchem assays: 1700 (Primary screen.), 1834 (Confirmation screen.), 1905 (Counterscreen.), 1858 (Summary AID.)]
Measurement: IC50 = 1812 nM (pChEMBL 5.739999771118164)
Descriptors: MW 425.45, ALogP 0.93, HBA 11, HBD 3, PSA 160.58, QED 0.39
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1/C=N/NC(=O)/C(=C\c1cccs1)NC(=O)c1ccccc1
InChIKey: COYCOKSAXUXOPJ-KAVVDJPUSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 450.48, ALogP 3.59, HBA 7, HBD 2, PSA 122.93, QED 0.23
Compound (SMILES): Cc1ccsc1C(=O)N/N=C/c1ccc2c(c1)OCO2
InChIKey: UPAXMDOPLJIKTL-VIZOYTHASA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 288.33, ALogP 2.55, HBA 5, HBD 1, PSA 59.92, QED 0.7
Compound (SMILES): Oc1ccc2oc3c(c2c1/C=N/Cc1ccncc1)CCCC3
InChIKey: DVBZTSCFPHABQS-CIAFOILYSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 306.36, ALogP 4.03, HBA 4, HBD 1, PSA 58.62, QED 0.74
Compound (SMILES): O=c1[nH]cc(I)c2nc(-c3cccc(Cl)c3)cn12
InChIKey: UPPYTUNUGKDPSA-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 371.57, ALogP 2.95, HBA 3, HBD 1, PSA 50.16, QED 0.67
Compound (SMILES): COc1cc(/C=N/Nc2nncn2/N=C/c2ccc(O)c(OC)c2)ccc1O
InChIKey: SZMDYNKIMVXIMT-MLCIZISOSA-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 382.38, ALogP 2.03, HBA 10, HBD 3, PSA 126.38, QED 0.42
Compound (SMILES): COc1ccc2c(NC(=O)Nc3cccc(C(F)(F)F)n3)ccnc2c1
InChIKey: VQPBIJGXSXEOCU-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78368
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G2
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 362.31, ALogP 4.3, HBA 4, HBD 2, PSA 76.14, QED 0.73
Compound (SMILES): O=C(N/N=C/C(Br)=C\c1ccccc1)c1ccco1
InChIKey: QQNNSUXURGNCIU-JXTNESPGSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 319.16, ALogP 3.43, HBA 3, HBD 1, PSA 54.6, QED 0.69
Compound (SMILES): C/C(=N\NC(=O)CCc1c[nH]c2ccccc12)c1cccc([N+](=O)[O-])c1
InChIKey: KUAHGGVXXPXFME-FYJGNVAPSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 350.38, ALogP 3.55, HBA 4, HBD 2, PSA 100.39, QED 0.4
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=N/NC(=O)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1
InChIKey: IYUGWOORZUQYHD-AFUMVMLFSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 466.95, ALogP 4.69, HBA 4, HBD 3, PSA 103.42, QED 0.28
Compound (SMILES): CCCCNC(=O)c1cn(C(CC)CC)c(=O)c2cc(OC)c(OC)cc12
InChIKey: WDKDZAISMRAXQL-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 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 374.48, ALogP 3.91, HBA 5, HBD 1, PSA 69.56, QED 0.68
Compound (SMILES): NC(=O)c1ccc(-c2c[nH]c3nccc(Cl)c23)cc1
InChIKey: DFMCXVONDDGQIY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: GSK3A
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 271.71, ALogP 2.98, HBA 2, HBD 2, PSA 71.77, QED 0.75
Compound (SMILES): Cc1ccc(/C=c2\sc3nc(-c4cccs4)nn3c2=O)o1
InChIKey: RJNWHGNGUMPCAF-XFFZJAGNSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 315.38, ALogP 2.33, HBA 7, HBD 0, PSA 60.4, QED 0.57
Compound (SMILES): NC(=O)c1ccc(NC2CCCCC2N)nc1Nc1cccc(Cl)c1
InChIKey: MMFBBQQGBVPLQQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK3
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 359.86, ALogP 3.26, HBA 5, HBD 4, PSA 106.06, QED 0.66
Compound (SMILES): O=[N+]([O-])c1cccnc1N/N=C/c1ccccc1O
InChIKey: XZTYSIYZVXPZPS-RIYZIHGNSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 258.24, ALogP 2.14, HBA 6, HBD 2, PSA 100.65, QED 0.5
Compound (SMILES): C/C(=N\NC(N)=S)c1cc(-c2ccccc2)c(-c2ccccc2)s1
InChIKey: KSUUNRFHOPONSZ-FYJGNVAPSA-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 351.5, ALogP 4.64, HBA 3, HBD 2, PSA 50.41, QED 0.41
Compound (SMILES): C/C(CCC12CC3CC(CC(C3)C1)C2)=N\NC(N)=S
InChIKey: HXZYREPIBOODTG-LICLKQGHSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 > 66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 279.45, ALogP 3.19, HBA 2, HBD 2, PSA 50.41, QED 0.47
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(C(=O)N/N=C/c2ccccn2)c1
InChIKey: UKDMWBGOQUTVSZ-CPNJWEJPSA-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 360.44, ALogP 1.88, HBA 5, HBD 1, PSA 91.73, QED 0.6
Compound (SMILES): COCCn1cc(-c2ccncn2)c(-c2ccc(Cl)cc2)n1
InChIKey: HAWCKXFSLRGWOK-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 314.78, ALogP 3.31, HBA 5, HBD 0, PSA 52.83, QED 0.72
Compound (SMILES): CC/C(=N\Nc1ccccc1[N+](=O)[O-])c1ccc(O)cc1
InChIKey: MIRCMPADDGVULU-DTQAZKPQSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 285.3, ALogP 3.53, HBA 5, HBD 2, PSA 87.76, QED 0.5
Compound (SMILES): Cc1cc(/C=N/NC(N)=S)c(C)n1-c1ccc(Cl)c(Cl)c1
InChIKey: LTPHHJOLUDXVHZ-CNHKJKLMSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 341.27, ALogP 3.57, HBA 3, HBD 2, PSA 55.34, QED 0.51