lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(-c2ccc3c(c2)Nc2ccc([N+](=O)[O-])cc2NC3=O)ccc1O
InChIKey: MDJCUXFFMNEBHG-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 377.36, ALogP 4.29, HBA 6, HBD 3, PSA 113.73, QED 0.46
Compound (SMILES): Nc1cc(=O)[nH]n1-c1ccccn1
InChIKey: RKYMKZBWOFGDLO-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 176.18, ALogP 0.14, HBA 4, HBD 2, PSA 76.7, QED 0.65
Compound (SMILES): COc1ccc(/C=N/NC(=O)CCn2cnc(-c3ccccc3)c2-c2ccccc2)cc1
InChIKey: QBEWYPHZLGJTHZ-MTDXEUNCSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 424.5, ALogP 4.77, HBA 5, HBD 1, PSA 68.51, QED 0.33
Compound (SMILES): N#C/C(=N/Nc1ccc(OC(F)(F)F)cc1)C(N)=S
InChIKey: TYHJLVQXPFKZIB-IUXPMGMMSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 288.25, ALogP 2.16, HBA 5, HBD 2, PSA 83.43, QED 0.5
Compound (SMILES): O=C(Nc1n[nH]c2ccc(-c3cn(Cc4ccccc4)nn3)cc12)c1cc(F)ccc1F
InChIKey: HJYHJYGXRBYDIG-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 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 430.42, ALogP 4.4, HBA 5, HBD 2, PSA 88.49, QED 0.43
Compound (SMILES): NC1CCCCC1Nc1nccc(-c2c[nH]c3ncccc23)n1
InChIKey: XPHWIERLJBFPFV-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 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 308.39, ALogP 2.7, HBA 5, HBD 3, PSA 92.51, QED 0.69
Compound (SMILES): CC1CCCCC1N(C(=O)c1cc(C2CC2)on1)C1CCCC1
InChIKey: HMRCUYGASMXTND-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose-response cell-based counterscreen assay to identify agonists of the Sphingosine 1-Phosphate Receptor 3 (S1P3): Sphingosine 1-Phosphate Receptor 4 (S1P4) agonist assay. (Class of assay: confirmatory) 
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 316.45, ALogP 4.52, HBA 3, HBD 0, PSA 46.34, QED 0.82
Compound (SMILES): Cc1c(NC(=S)N/N=C/C=C/c2ccccc2)c(=O)n(-c2ccccc2)n1C
InChIKey: ULJCFLCTAIQOEY-TZLYQZOHSA-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 391.5, ALogP 3.47, HBA 5, HBD 2, PSA 63.35, QED 0.4
Compound (SMILES): C=CCN1C(=O)/C(=C/c2ccc(O)cc2)S/C1=N/c1nccs1
InChIKey: OSCWTMSCOJHYOA-GCRZPWQESA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 343.43, ALogP 3.64, HBA 6, HBD 1, PSA 65.79, QED 0.68
Compound (SMILES): COc1nccn2c(-c3ccnc(NCC(C)(C)CO)n3)c(-c3ccc(F)cc3F)nc12
InChIKey: UCOWZARZLHNDKP-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 440.45, ALogP 3.57, HBA 8, HBD 2, PSA 97.46, QED 0.45
Compound (SMILES): O=C1C2C(C(=O)N1/N=C/c1ccc([N+](=O)[O-])o1)C1C=CC2C12CC2
InChIKey: JFKLJLWZHHMEHP-REZTVBANSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 327.3, ALogP 1.72, HBA 6, HBD 0, PSA 106.02, QED 0.28
Compound (SMILES): Sc1nnc(-c2ccccn2)n1/N=C/c1cccc(Cl)c1
InChIKey: ZDNADYILFUKKNB-RQZCQDPDSA-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 315.79, ALogP 3.16, HBA 6, HBD 1, PSA 55.96, QED 0.6
Compound (SMILES): C/C(=N\Nc1nc2ccccc2[nH]1)c1ccc(Cl)s1
InChIKey: JUUHKPUJWNEZHI-CAOOACKPSA-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 290.78, ALogP 4.11, HBA 4, HBD 2, PSA 53.07, QED 0.56
Compound (SMILES): COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)ccc1OCC(=O)Nc1ccc(C)c(C)c1
InChIKey: DGSPNPFDMSEQDG-QFEZKATASA-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 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 448.48, ALogP 4.68, HBA 7, HBD 2, PSA 115.09, QED 0.28
Compound (SMILES): COc1ccccc1C(=O)NNC1=C(C(=O)C(F)(F)F)CCC1
InChIKey: RSZJXJDAKGRHAG-UHFFFAOYSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 328.29, ALogP 2.5, HBA 4, HBD 2, PSA 67.43, QED 0.82
Compound (SMILES): CNC(=O)c1cc(-c2ccccc2)[nH]n1
InChIKey: JNPCKQOIIRKYRO-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 201.23, ALogP 1.44, HBA 2, HBD 2, PSA 57.78, QED 0.77
Compound (SMILES): CCOc1ccc(/N=C/C=C(/O)c2ccc(OC)cc2)c([N+](=O)[O-])c1
InChIKey: YJLJUAXPCMSOQM-XOBNHNQQSA-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 = 6290 nM (pChEMBL 5.199999809265137)
Descriptors: MW 342.35, ALogP 4.3, HBA 6, HBD 1, PSA 94.19, QED 0.35
Compound (SMILES): CCNc1nc2cc(Cl)c(OC)cc2nc1NCC
InChIKey: JDIIVNYWTTWCFA-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 280.76, ALogP 3.16, HBA 5, HBD 2, PSA 59.07, QED 0.88
Compound (SMILES): Cc1cccc(CNc2cc(-c3c[nH]c4ncccc34)ncn2)c1
InChIKey: UFMAIBLTWQRHAK-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MKNK2
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 315.38, ALogP 3.94, HBA 4, HBD 2, PSA 66.49, QED 0.6
Compound (SMILES): O=C(O)c1cccc(-n2cccc2/C=N/O)c1
InChIKey: OFYDQOMTSGVDQY-MDWZMJQESA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 230.22, ALogP 1.98, HBA 4, HBD 2, PSA 74.82, QED 0.48
Compound (SMILES): Cc1ccsc1/C=N/N=C1\C(=O)Nc2ccccc21
InChIKey: WJDPJPVBZDKEQV-OVCLIPMQSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 = 8437 nM (pChEMBL 5.070000171661377)
Descriptors: MW 269.33, ALogP 2.83, HBA 4, HBD 1, PSA 53.82, QED 0.66
Compound (SMILES): CNC(=S)N/N=C/c1cn(CCOc2cccc(OC)c2)c2ccccc12
InChIKey: LSPRQFNSTORLOD-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 382.49, ALogP 3.16, HBA 5, HBD 2, PSA 59.81, QED 0.37
Compound (SMILES): Cc1ccc(/C=N/NC(=O)CSc2nc3ccccc3n2C)s1
InChIKey: NLWRJKXKBQUMFI-RQZCQDPDSA-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 344.47, ALogP 3.19, HBA 6, HBD 1, PSA 59.28, QED 0.44
Compound (SMILES): COc1ccc(OCc2cc(/C=N\NC(=O)c3ccccc3)ccc2OC)cc1
InChIKey: SORRVZSPBKPXLC-IWIPYMOSSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 390.44, ALogP 4.05, HBA 5, HBD 1, PSA 69.15, QED 0.47
Compound (SMILES): CN1C2CCC1/C(=C/c1cccn1C)C(=O)/C2=C\c1cccn1C
InChIKey: MBGQGHRLHHVUQP-MCOFMCJXSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 321.42, ALogP 2.88, HBA 4, HBD 0, PSA 30.17, QED 0.8
Compound (SMILES): Cc1ccc(-c2cc3c(NCCN)ccc(C(N)=O)c3[nH]2)cc1
InChIKey: AUDNGNGLLRZLDR-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 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 308.39, ALogP 2.61, HBA 3, HBD 4, PSA 96.93, QED 0.58
Compound (SMILES): N#Cc1ccc2nc(N)n(-c3nc(-c4ccccc4)cs3)c2c1
InChIKey: KOHNRDPXFDZZJF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PLK3
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 317.38, ALogP 3.6, HBA 6, HBD 1, PSA 80.52, QED 0.61
Compound (SMILES): Cn1c(N/N=C/c2cc3ccccc3nc2Cl)nc2ccccc21
InChIKey: FBZQHQLFMWLDGK-RGVLZGJSSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 335.8, ALogP 4.22, HBA 5, HBD 1, PSA 55.1, QED 0.35
Compound (SMILES): CN(C)C(=O)c1c(-c2ccc3[nH]ncc3c2)nnn1Cc1ccccc1
InChIKey: MIYRKQLKDQNUKZ-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 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 346.39, ALogP 2.57, HBA 5, HBD 1, PSA 79.7, QED 0.62
Compound (SMILES): CCCn1c(/C=N/Nc2nc3ccccc3[nH]2)nc2ccccc21
InChIKey: BKJBGIWYBDUHIM-XDHOZWIPSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 318.38, ALogP 3.77, HBA 5, HBD 2, PSA 70.89, QED 0.43
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)Cn3cc(CCCCCN)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@@H]([C@H](C)O)n3cc(C)nn3)CC2)n1
InChIKey: KOOMSIQCDFFRAA-PYQXBEMUSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based cell-based high throughput dose response assay to identify activators of insulin-degrading enzyme (IDE). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588681]
Measurement: EC50 > 6075 nM (pChEMBL 5.216000080108643)
Descriptors: MW 1162.54
Compound (SMILES): C/C(=N\NC(=O)c1ccc(OC2OCCOC2Oc2ccc(C(=O)N/N=C(\C)c3ccncc3)cc2)cc1)c1ccncc1
InChIKey: HRDOEMHGWCTKMW-JTOYJDTJSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a Thrombin Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 594.63, ALogP 3.94, HBA 10, HBD 2, PSA 145.62, QED 0.21
Compound (SMILES): O=C(N/N=C/c1cccnc1)c1ccc(NC(=O)c2cccc(Cl)c2)cc1
InChIKey: PQVVWBFGJPIWQJ-YDZHTSKRSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a MMP-2 Fluorescence assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.82, ALogP 3.75, HBA 4, HBD 2, PSA 83.45, QED 0.52
Compound (SMILES): CN(C)c1ccc(/C=N\Nc2ccccn2)cc1
InChIKey: AODUIAGAJDMVAK-WJDWOHSUSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 240.31, ALogP 2.59, HBA 4, HBD 1, PSA 40.52, QED 0.66
Compound (SMILES): CN1CCC1COc1cncc(CCc2ccncc2)c1
InChIKey: CXZZKTFGTNQHGD-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 283.37, ALogP 2.34, HBA 4, HBD 0, PSA 38.25, QED 0.82
Compound (SMILES): Cc1c(C(=O)N/N=C/c2ccccc2)[nH]c2ccc(Cl)cc12
InChIKey: LVMAAZVSLGNJHV-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 311.77, ALogP 3.89, HBA 2, HBD 2, PSA 57.25, QED 0.56
Compound (SMILES): O=C1Nc2ccccc2C1=Cc1ccc[nH]1
InChIKey: SEZFNTZQMWJIAI-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 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 210.24, ALogP 2.51, HBA 1, HBD 2, PSA 44.89, QED 0.7
Compound (SMILES): CNC(=S)N/N=C/c1ccco1
InChIKey: HYXWOVSEEKCMOC-WEVVVXLNSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 183.24, ALogP 0.71, HBA 3, HBD 2, PSA 49.56, QED 0.4
Compound (SMILES): COCCNC(=S)N/N=C(\C)c1ccc(OC(F)F)cc1
InChIKey: IQOTVSQFWCGBJL-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 317.36, ALogP 2.12, HBA 4, HBD 2, PSA 54.88, QED 0.35
Compound (SMILES): COc1ccc(/C=N/NC(=O)Nc2cccc3nsnc23)cc1OC
InChIKey: ZTSACJMBBKLKFK-RQZCQDPDSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 357.4, ALogP 2.86, HBA 7, HBD 2, PSA 97.73, QED 0.54
Compound (SMILES): Oc1ccc(Br)cc1/C=N/c1ccc2c3c(cccc13)CC2
InChIKey: JDNLNJFDBFKBCG-SRZZPIQSSA-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 352.23, ALogP 5.16, HBA 2, HBD 1, PSA 32.59, QED 0.64
Compound (SMILES): NNc1cc(N2CCOCC2)nc(OCCc2ccccn2)n1
InChIKey: WXUFSUOATCYYET-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 316.37, ALogP 0.62, HBA 8, HBD 2, PSA 98.42, QED 0.59
Compound (SMILES): O=C1CC(c2ccco2)CC(O)=C1/C=N/c1cc(Cl)ccc1O
InChIKey: JGFKBJOFJYIEHR-DJKKODMXSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 331.75, ALogP 4.3, HBA 5, HBD 2, PSA 83.03, QED 0.82
Compound (SMILES): CC1(O)CC(c2nc(-c3ccc4ccc(-c5ccccc5)nc4c3)c3c(N)nccn23)C1
InChIKey: PKCDDUHJAFVJJB-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ALK
Measurement: Ki > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 421.5, ALogP 4.82, HBA 6, HBD 2, PSA 89.33, QED 0.44
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2cc[nH]n2)cc1COc1ccc([N+](=O)[O-])c(C)c1
InChIKey: BUIADJDKUDXWKZ-SSDVNMTOSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 409.4, ALogP 2.98, HBA 7, HBD 2, PSA 131.74, QED 0.33
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3c(F)ccc4[nH]nc(N)c34)cc2)c1
InChIKey: QAKMQVCMEPKBHL-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 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 393.4, ALogP 5.04, HBA 3, HBD 4, PSA 95.83, QED 0.39
Compound (SMILES): CCOc1cccc(-c2c(C(=O)N/N=C/c3sccc3C)nnn2-c2nonc2N)c1
InChIKey: UVFOJHQNWZTSCW-UFFVCSGVSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: PUBCHEM_BIOASSAY: Inhibition of Human GSK3 alpha Activity Measured in Biochemical System Using Microfluidics - 2046-11_Inhibitor_Dose_DryPowder_Activity_Set2. (Class of assay: confirmatory) 
Measurement: AC50 = 474 nM (pChEMBL 6.320000171661377)
Descriptors: MW 438.47, ALogP 2.43, HBA 11, HBD 2, PSA 146.34, QED 0.33
Compound (SMILES): CCc1nnc(N/N=C/c2ccccc2Cl)n1N.Cl
InChIKey: LDBPTNUFSAOYQG-FJUODKGNSA-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 264.72, ALogP 1.65, HBA 6, HBD 2, PSA 81.12, QED 0.5
Compound (SMILES): Cc1cc(C)nc(SCc2ccc(C(=O)N/N=C/c3cccc(O)c3O)cc2)n1
InChIKey: UYGULAZSTIAFFN-SSDVNMTOSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 408.48, ALogP 3.56, HBA 7, HBD 3, PSA 107.7, QED 0.19
Compound (SMILES): C(=Cc1cncc(OCCc2c[nH]c3ccccc23)c1)c1ccncc1
InChIKey: QXSWYUAVQZDEEH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: GSK3B
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 341.41, ALogP 4.75, HBA 3, HBD 1, PSA 50.8, QED 0.55
Compound (SMILES): Cc1ccc(C(=O)N/N=C\c2ccc(-c3ccc(Cl)cc3)o2)cn1
InChIKey: ZOCLPLNPEGTHPV-NHDPSOOVSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 339.78, ALogP 4.07, HBA 4, HBD 1, PSA 67.49, QED 0.58
Compound (SMILES): Cc1ccc(-c2nnc(S)n2/N=C/c2ccncc2)cc1
InChIKey: CJDBJWUUXGTMRT-LICLKQGHSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 295.37, ALogP 2.82, HBA 6, HBD 1, PSA 55.96, QED 0.6
Compound (SMILES): C=CCNc1cc(-c2c[nH]c3ncccc23)cc(Cl)n1
InChIKey: VIZWJTHWUUQVGO-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC7
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 284.75, ALogP 3.88, HBA 3, HBD 2, PSA 53.6, QED 0.56
Compound (SMILES): N#Cc1ccc2nc(N)n(-c3nc4c(s3)CCCC4)c2c1
InChIKey: XCVOMKXWDRSPAQ-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 295.37, ALogP 2.81, HBA 6, HBD 1, PSA 80.52, QED 0.75
Compound (SMILES): COC(=O)Cn1/c(=N/C(=O)c2cc(-c3cccs3)nc3ccccc23)sc2cc(S(N)(=O)=O)ccc21
InChIKey: INPYONXVGKZYDY-PNHLSOANSA-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 538.63, ALogP 3.54, HBA 9, HBD 1, PSA 133.71, QED 0.34
Compound (SMILES): CCOC(=O)/C(=N\Nc1ccc(C(C)=O)cc1)c1csc(Nc2ccccc2)n1
InChIKey: UICDDFRTLTUCCN-PLRJNAJWSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 408.48, ALogP 4.47, HBA 8, HBD 2, PSA 92.68, QED 0.25
Compound (SMILES): O=C1C(O)=C/C(=N\c2ccccc2O)c2ccccc21
InChIKey: XXUIZAYXUCISNF-GHRIWEEISA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 265.27, ALogP 3.15, HBA 4, HBD 2, PSA 69.89, QED 0.83
Compound (SMILES): O=C(O)c1cc2c(-c3ccccc3)cncc2s1
InChIKey: WICLISNBDMGFST-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 255.3, ALogP 3.66, HBA 3, HBD 1, PSA 50.19, QED 0.76
Compound (SMILES): Cc1c(N/N=C2/C(=O)NC(=O)N(Cc3ccccc3)C2=O)c(=O)n(-c2ccccc2)n1C
InChIKey: ARORINKRLJYKNT-BWAHOGKJSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 432.44, ALogP 1.53, HBA 8, HBD 2, PSA 117.8, QED 0.59
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(N/N=C/c2ccccc2OCC(=O)O)c([N+](=O)[O-])c1
InChIKey: ZUBFDOFIYFFNMJ-UDWIEESQSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 450.47, ALogP 2.53, HBA 8, HBD 2, PSA 151.44, QED 0.3
Compound (SMILES): CCCCCC1=CCC/C1=N\NC(=S)NCc1ccccc1
InChIKey: BVBFDQNXYDRPFN-LVZFUZTISA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 315.49, ALogP 4.31, HBA 2, HBD 2, PSA 36.42, QED 0.45
Compound (SMILES): CCCCOc1cc(-c2ccncc2)cc2[nH]nc(N)c12
InChIKey: WYCBJBMCGVVCMY-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 282.35, ALogP 3.39, HBA 4, HBD 2, PSA 76.82, QED 0.7
Compound (SMILES): CCCc1nc2ccccc2c(=O)n1/N=C/c1ccccc1O
InChIKey: RZBWKTOYFXPVCV-XDHOZWIPSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 307.35, ALogP 2.94, HBA 5, HBD 1, PSA 67.48, QED 0.75
Compound (SMILES): CC/C(=N\c1ccccc1O)C1=C(O)CC(c2ccccc2)CC1=O
InChIKey: OYEXBLJSQNSVAA-CJLVFECKSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 335.4, ALogP 4.83, HBA 4, HBD 2, PSA 69.89, QED 0.79
Compound (SMILES): O=c1[nH]c2ccc(Br)cc2n1-c1cc(Cl)c(O)cc1O
InChIKey: WHZLLHZNOLGRGE-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CLK4
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 355.58, ALogP 3.15, HBA 4, HBD 3, PSA 78.25, QED 0.63
Compound (SMILES): O=C(Nc1ccccc1C(=O)N/N=C/c1ccco1)c1ccc(F)cc1
InChIKey: CFHZRYJOUAEEEK-CIAFOILYSA-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 351.34, ALogP 3.43, HBA 4, HBD 2, PSA 83.7, QED 0.55
Compound (SMILES): Cc1nccn2c(-c3ccnc(NCC(C)(C)O)n3)c(-c3ccc(F)cc3F)nc12
InChIKey: WIRUYYYAAJOIKO-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 410.43, ALogP 3.62, HBA 7, HBD 2, PSA 88.23, QED 0.52
Compound (SMILES): O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1c1nc(N2CCNCC2)nc2ccccc12
InChIKey: WAKGEHXTOOFEAE-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 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 424.46, ALogP 2.09, HBA 6, HBD 3, PSA 103.01, QED 0.44
Compound (SMILES): C=CCn1/c(=N/C(=O)c2sc3ccccc3c2Cl)sc2cc(S(N)(=O)=O)ccc21
InChIKey: CCJHUABELYJYIC-QOCHGBHMSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 463.99, ALogP 4.15, HBA 6, HBD 1, PSA 94.52, QED 0.46
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/c2ccccc2C)cc1
InChIKey: QKJURYGWMNFODN-PXLXIMEGSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 364.47, ALogP 4.85, HBA 3, HBD 1, PSA 58.53, QED 0.66
Compound (SMILES): NC(COc1cncc(-c2ccc(F)cc2)c1)Cc1c[nH]c2ccccc12
InChIKey: VUDAXHCEPITOSW-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 361.42, ALogP 4.32, HBA 3, HBD 2, PSA 63.93, QED 0.54
Compound (SMILES): CN1C(=O)/C(=N\C2CCCCC2)c2c3ccccc3c(O)c3cccc1c23
InChIKey: HFXZEKOBEMLDQU-FLFQWRMESA-N
Target: ORF 73 (SINGLE PROTEIN), Human herpesvirus 8
UniProt: O40947
Assay: PUBCHEM_BIOASSAY: C-LANA FP assay Measured in Biochemical System Using Plate Reader - 2117-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504431]
Measurement: AC50 = 77320 nM (pChEMBL 4.110000133514404)
Descriptors: MW 358.44, ALogP 4.8, HBA 3, HBD 1, PSA 52.9, QED 0.64
Compound (SMILES): O=C(N/N=C/c1ccccc1Cl)c1nc(O)c2cc([N+](=O)[O-])ccc2n1
InChIKey: BVNWERPMTOPLND-QGMBQPNBSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: uHTS absorbance assay for the identification of compounds that inhibit VHR1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1661, AID1878, AID1957, AID1958, AID1992, AID2004, AID2070, AID2074, AID2684]
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 371.74, ALogP 2.66, HBA 7, HBD 2, PSA 130.61, QED 0.41
Compound (SMILES): O=C(Cc1ccc(OC(F)(F)F)cc1)N1CCC2(CC1)NCCc1c2[nH]c2ccccc12
InChIKey: YRVUIUXIVOZCGV-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 443.47, ALogP 4.27, HBA 3, HBD 2, PSA 57.36, QED 0.64
Compound (SMILES): CC(C)(CO)c1nnc2ccc(-c3c(-c4ccc(F)cc4F)nc4n3CCC4)nn12
InChIKey: VOAZYSSSBBQYMU-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 410.43, ALogP 3.15, HBA 7, HBD 1, PSA 81.13, QED 0.56
Compound (SMILES): C=C(C)CNC(=S)N/N=C/c1c(F)cccc1F
InChIKey: MMHJMTTUERLOFI-FRKPEAEDSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 269.32, ALogP 2.34, HBA 2, HBD 2, PSA 36.42, QED 0.38
Compound (SMILES): COc1ccc(C=C2SC(=Nc3ccccc3)NC2=O)cc1OC
InChIKey: YCLBAPJEFDBZNN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase DCLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15075
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DCAMKL1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 340.4, ALogP 3.6, HBA 5, HBD 1, PSA 59.92, QED 0.86
Compound (SMILES): COc1cccc(OC)c1CNc1nc(NC2CCCCC2)nc2ccc(Cl)cc12
InChIKey: NECQZMQPXFYVOY-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 426.95, ALogP 5.66, HBA 6, HBD 2, PSA 68.3, QED 0.51
Compound (SMILES): CCN(CC)CCCNC(=O)c1cnc(N)c2c(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)csc12
InChIKey: RTYJMUXLFRYRBU-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 534.66, ALogP 5.79, HBA 6, HBD 4, PSA 112.38, QED 0.19
Compound (SMILES): NC(=O)c1cc2ccccc2o/c1=N\NC(=O)c1ccccc1O
InChIKey: RTAHMWLLXYEJHP-JZJYNLBNSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of Striatal-Enriched Phosphatase (STEP) in a SHP2 (PTPN11) Inhibition Assay. (Class of assay: confirmatory) 
Measurement: IC50 = 5390 nM (pChEMBL 5.269999980926514)
Descriptors: MW 323.31, ALogP 1.48, HBA 5, HBD 3, PSA 117.92, QED 0.63
Compound (SMILES): CN(C)c1ccc(/C=N/NC(=O)c2ccccc2Cl)cc1
InChIKey: PMAPSVKQSNRJJO-WOJGMQOQSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 301.78, ALogP 3.17, HBA 3, HBD 1, PSA 44.7, QED 0.7
Compound (SMILES): COc1cc(-c2ccc3c(c2)Nc2ccc(C(=O)NCCCN(C)C)cc2NC3=O)ccc1O
InChIKey: VWACUNWBMWWMPJ-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 460.53, ALogP 4.06, HBA 6, HBD 4, PSA 102.93, QED 0.4
Compound (SMILES): NC(=S)N/N=C/c1ccccc1OC(=O)/C=C/c1ccccc1
InChIKey: MLFVRRPSMGUBNV-OFAWCBBISA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 325.39, ALogP 2.47, HBA 4, HBD 2, PSA 76.71, QED 0.22
Compound (SMILES): CC(=O)Nc1ccc(NC2=C/C(=N/S(=O)(=O)c3cccs3)c3ccccc3C2=O)cc1
InChIKey: DQKXIWVDLDLOSL-PLRJNAJWSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 451.53, ALogP 4.08, HBA 6, HBD 2, PSA 104.7, QED 0.61
Compound (SMILES): O=[N+]([O-])c1ccc(O)c(/C=N/Nc2ccccn2)c1
InChIKey: CUNAVCPCBQISRG-RIYZIHGNSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 258.24, ALogP 2.14, HBA 6, HBD 2, PSA 100.65, QED 0.5
Compound (SMILES): Nc1ncnc(O)c1/N=C/c1ccccc1
InChIKey: SBRXDMBBONRINK-AWNIVKPZSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 214.23, ALogP 1.51, HBA 5, HBD 2, PSA 84.39, QED 0.74
Compound (SMILES): C/C(=N\NC(=S)Nc1ccc(C)cc1)c1cccc(N)c1
InChIKey: WDZBHAJXLZOEPE-XDHOZWIPSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 298.42, ALogP 3.29, HBA 3, HBD 3, PSA 62.44, QED 0.35
Compound (SMILES): C/C(=N\NC(=O)c1nnn(-c2nonc2N)c1-c1ccccc1)c1ccccc1O
InChIKey: QRBXCLWAANQEMG-SRZZPIQSSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 404.39, ALogP 1.76, HBA 10, HBD 3, PSA 157.34, QED 0.34
Compound (SMILES): C/C(=N/N=C/c1ccc(N(C)C)cc1)c1ccccc1
InChIKey: TZAMHKUTURYHSL-QBSYBSNLSA-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 265.36, ALogP 3.6, HBA 3, HBD 0, PSA 27.96, QED 0.61
Compound (SMILES): CC(C)(C)c1ccc(/C=N/NC(=S)NC2CCCCC2)cc1
InChIKey: QGYLEGURKBPMGB-CPNJWEJPSA-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 317.5, ALogP 4.11, HBA 2, HBD 2, PSA 36.42, QED 0.5
Compound (SMILES): CCOC(=O)c1cn(-c2ccc(O)cc2C)c2cc(-c3ccncc3)ccc2c1=O
InChIKey: WNMXOXGXHRHBLO-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 400.43, ALogP 4.24, HBA 6, HBD 1, PSA 81.42, QED 0.52
Compound (SMILES): COc1cccc(/C=N/NC(=O)CSc2ccccc2C)c1O
InChIKey: SWKRNLPZWKDQIV-VCHYOVAHSA-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 330.41, ALogP 2.95, HBA 5, HBD 2, PSA 70.92, QED 0.49
Compound (SMILES): Nc1ncnc2c1c(I)nn2C1CCC(O)CC1
InChIKey: RPGBQFNDFPEOON-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 359.17, ALogP 1.49, HBA 6, HBD 2, PSA 89.85, QED 0.75
Compound (SMILES): Nc1cc(S(=O)(=O)NC(=O)c2ccc(-c3ccc(F)cc3)cc2)ccc1NC1CCCCC1
InChIKey: NWYXEDPSORNUPL-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MET
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 467.57, ALogP 4.94, HBA 5, HBD 3, PSA 101.29, QED 0.45
Compound (SMILES): COc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1OC(=O)c1ccc(C)cc1
InChIKey: INGRJUJUHNUPNM-HZHRSRAPSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 424.48, ALogP 3.54, HBA 6, HBD 1, PSA 94.06, QED 0.27
Compound (SMILES): CNC(=O)CO/N=C/c1ccc(N(C)C)cc1
InChIKey: JULFFEWKRFDSHX-RIYZIHGNSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 235.29, ALogP 0.85, HBA 4, HBD 1, PSA 53.93, QED 0.61
Compound (SMILES): CCCCOc1ncnc2[nH]cc(-c3ccccc3)c12
InChIKey: GDYZFFBMSBDTAA-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 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 267.33, ALogP 3.8, HBA 3, HBD 1, PSA 50.8, QED 0.72
Compound (SMILES): CO/N=C/CC(=O)c1cnc(-c2ccc(Cl)cc2)s1
InChIKey: NVVARISGDYLRPD-FRKPEAEDSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 294.76, ALogP 3.67, HBA 5, HBD 0, PSA 51.55, QED 0.48
Compound (SMILES): O=C(O)c1c2c(nc3ccccc13)C(=C1CCCC1)CC2
InChIKey: UEIRKXUBXCSHJE-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 279.34, ALogP 4.21, HBA 2, HBD 1, PSA 50.19, QED 0.85
Compound (SMILES): O=C(N/N=C/c1ccc(N2CCOCC2)cc1)c1ccccn1
InChIKey: ITXZMJZIGJEXAF-CPNJWEJPSA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 310.36, ALogP 1.68, HBA 5, HBD 1, PSA 66.82, QED 0.69
Compound (SMILES): Cc1nn(C)c2sc(C(N)=O)c(N)c12
InChIKey: OULGHWYAFYSZGK-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCQ
Measurement: Ki = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 210.26, ALogP 0.62, HBA 5, HBD 2, PSA 86.93, QED 0.72
Compound (SMILES): CN1/C(=C\C=N\c2ccccc2)C(C)(C)c2ccccc21
InChIKey: CUWPYPZFLVWSCO-ONPRKJMBSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 276.38, ALogP 4.7, HBA 2, HBD 0, PSA 15.6, QED 0.73
Compound (SMILES): Cc1ccc2c(nc3s/c(=C/c4cccs4)c(=O)n32)c1C
InChIKey: ATANZVRCAPIFNR-MDWZMJQESA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 312.42, ALogP 3.14, HBA 5, HBD 0, PSA 34.37, QED 0.54
Compound (SMILES): CCOC(=O)c1cccc2c1-c1ccccc1/C2=N/O
InChIKey: YPCNWPJSHMBZDB-ICFOKQHNSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 267.28, ALogP 3.07, HBA 4, HBD 1, PSA 58.89, QED 0.44
Compound (SMILES): COc1ccc(/C(=N/Nc2ncnc3ccccc23)C(=O)O)cc1
InChIKey: KZEPPMVJOZODEK-HKWRFOASSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 322.32, ALogP 2.54, HBA 6, HBD 2, PSA 96.7, QED 0.55