lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C/C(=N\Nc1nc2ccc(Cl)cc2o1)c1ccccc1
InChIKey: XSJDAXYHQNNLJN-VCHYOVAHSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 2334 nM (pChEMBL 5.630000114440918)
Descriptors: MW 285.73, ALogP 4.32, HBA 4, HBD 1, PSA 50.42, QED 0.58
Compound (SMILES): CC1=NN(c2cccc(Br)c2)C(=O)C1=Cc1c(C)c(C#N)c2nc3ccccc3n2c1O
InChIKey: FSANMCKFZIBYGJ-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 486.33, ALogP 4.94, HBA 6, HBD 1, PSA 93.99, QED 0.41
Compound (SMILES): CCN(CC)c1ccc(/C=N/c2sc3c(c2C#N)C2CCN3CC2)c(O)c1
InChIKey: URAKQROFWQKFAL-YDZHTSKRSA-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 380.52, ALogP 4.62, HBA 6, HBD 1, PSA 62.86, QED 0.77
Compound (SMILES): CC(C)NC(=O)COc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3ccccc3n2)c1
InChIKey: GKHIVNAUVKXIIY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PLK4
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 452.52, ALogP 4.82, HBA 6, HBD 3, PSA 104.82, QED 0.33
Compound (SMILES): Cc1cccc(/C=N/n2c(S)nnc2-c2cc(-c3ccccc3)[nH]n2)c1
InChIKey: QLFQYEDTPKEPQK-UDWIEESQSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 360.45, ALogP 3.81, HBA 6, HBD 2, PSA 71.75, QED 0.43
Compound (SMILES): Cc1n[nH]c2c1C(c1ccccc1Br)C(C#N)=C(N)O2
InChIKey: QLFYNNXVNUZXMI-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 331.17, ALogP 2.7, HBA 4, HBD 2, PSA 87.72, QED 0.84
Compound (SMILES): CS(=O)(=O)NC1CCC(Nc2cc(Cl)nc(-c3c[nH]c4ncccc34)n2)CC1
InChIKey: LACOMQAWPSFXQC-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 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 420.93, ALogP 2.95, HBA 6, HBD 3, PSA 112.66, QED 0.55
Compound (SMILES): Cc1cc(N/N=C/c2c(O)ccc3ccccc23)nc(-c2ccccc2O)n1
InChIKey: DHQGOAHGMRINPG-YDZHTSKRSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 370.41, ALogP 4.46, HBA 6, HBD 3, PSA 90.63, QED 0.36
Compound (SMILES): COc1ccccc1/C=N/Nc1nccnc1Cl
InChIKey: CYPFZMCBQXVITP-LZYBPNLTSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 262.7, ALogP 2.58, HBA 5, HBD 1, PSA 59.4, QED 0.68
Compound (SMILES): Cc1cc(N/N=C/c2ccc(O)cc2)nc(NS(=O)(=O)c2ccccc2)n1
InChIKey: GHIMYBVOYLWWGQ-XDHOZWIPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 383.43, ALogP 2.74, HBA 7, HBD 3, PSA 116.57, QED 0.45
Compound (SMILES): O=C(N/N=C/c1cccs1)c1cc(-c2cccc3ccccc23)[nH]n1
InChIKey: CVWSNUDLRYVHOE-UDWIEESQSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 346.42, ALogP 4.06, HBA 4, HBD 2, PSA 70.14, QED 0.43
Compound (SMILES): CCC1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCCCC4)cc3OC)nc2N1C1CCCC1
InChIKey: QPTZMGCTRHKKJD-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 506.65, ALogP 4.8, HBA 7, HBD 2, PSA 99.69, QED 0.56
Compound (SMILES): CC(C)(O)CNc1cc(-c2c[nH]c3ncccc23)cc(Cl)n1
InChIKey: RKDYDLMULRETNX-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKACA
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 316.79, ALogP 3.46, HBA 4, HBD 3, PSA 73.83, QED 0.64
Compound (SMILES): NC(=S)N/N=C\c1c2ccccc2cc2ccccc12
InChIKey: WYLUUWBULMMVJF-ZDLGFXPLSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 279.37, ALogP 3.16, HBA 2, HBD 2, PSA 50.41, QED 0.33
Compound (SMILES): CC(=C/c1ccc(C(C)C)cc1)/C=N/NC(=O)CSc1ccccn1
InChIKey: NJXJPLNTYKBYKL-BXKXQWCYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 353.49, ALogP 4.5, HBA 4, HBD 1, PSA 54.35, QED 0.45
Compound (SMILES): Cc1cccc(C)c1-n1c(C)cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)c1C
InChIKey: PPRCLMXVEWFNQU-JJFYIABZSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 363.42, ALogP 4.46, HBA 6, HBD 1, PSA 85.35, QED 0.41
Compound (SMILES): COc1ccc(/N=C/C2=C(O)c3ccccc3C2=O)cc1
InChIKey: GOKQVLOLPBQANJ-VCHYOVAHSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 279.3, ALogP 3.56, HBA 4, HBD 1, PSA 58.89, QED 0.87
Compound (SMILES): Cc1cc(Nc2nc(Cl)cc(NCc3ccccc3)n2)n[nH]1
InChIKey: QLWUDWMYFSWGHK-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 > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 314.78, ALogP 3.52, HBA 5, HBD 3, PSA 78.52, QED 0.63
Compound (SMILES): O=C(NCC1CCCCC1)c1cc2c(-c3ccccc3)n[nH]c2s1
InChIKey: WYOMXSAYYXBPMN-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 339.46, ALogP 4.6, HBA 3, HBD 2, PSA 57.78, QED 0.73
Compound (SMILES): COc1ccc2c(c1)c(-c1cc3nc(Br)cnc3[nH]1)cn2C
InChIKey: ZBYGBITZFKOQTA-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MST1R
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 357.21, ALogP 3.89, HBA 4, HBD 1, PSA 55.73, QED 0.59
Compound (SMILES): O=C(Cc1ccccc1)Nc1cc(-c2nc3sccn3c2-c2ccnc(Nc3cccc(N4CCOCC4)c3)n2)ccc1Cl
InChIKey: JTRNNNVASYCTLO-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 622.15, ALogP 6.93, HBA 9, HBD 2, PSA 96.68, QED 0.19
Compound (SMILES): O=C(O)COc1ccccc1/C=N/Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1[N+](=O)[O-]
InChIKey: KCNVWDAKJMNPQG-FSJBWODESA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 38880 nM (pChEMBL 4.409999847412109)
Descriptors: MW 504.91, ALogP 3.96, HBA 8, HBD 3, PSA 160.23, QED 0.21
Compound (SMILES): O=C(N/N=C/c1cccn1-c1cccc(C(=O)O)c1)Nc1ccccc1
InChIKey: FHFKVPIBQXEBBQ-DEDYPNTBSA-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 348.36, ALogP 3.33, HBA 4, HBD 3, PSA 95.72, QED 0.49
Compound (SMILES): CNC(=O)NC1CCC(Nc2nc(Cl)cc(-c3c[nH]c4ncccc34)n2)CC1
InChIKey: ZGGIYFOLDBTZIL-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 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 399.89, ALogP 3.33, HBA 5, HBD 4, PSA 107.62, QED 0.5
Compound (SMILES): COc1ccc(/N=C\c2oc3ccc4ccccc4c3c2O)cc1
InChIKey: PNOFCMMJWIDROZ-MTJSOVHGSA-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 317.34, ALogP 5.05, HBA 4, HBD 1, PSA 54.96, QED 0.54
Compound (SMILES): CCOC(=O)c1ccc2[nH]c3c(c2c1)CCNC3=O
InChIKey: BUMDIHXPDAJSFZ-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 258.28, ALogP 1.63, HBA 3, HBD 2, PSA 71.19, QED 0.8
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccc(CN3C(=O)c4cccc5cccc3c45)cc2)cc(OC)c1O
InChIKey: DGIKUUDZEVZSNM-WKULSOCRSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 3472.11 nM (pChEMBL 5.460000038146973)
Descriptors: MW 481.51, ALogP 4.49, HBA 6, HBD 2, PSA 100.46, QED 0.3
Compound (SMILES): CC(C)(C)OC(=O)n1ncc2cc(Nc3c(NCc4ccc(Cl)cc4Cl)c(=O)c3=O)ccc21
InChIKey: SKLNUYVBOFIJAT-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FLT3
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 487.34, ALogP 5.08, HBA 8, HBD 2, PSA 102.32, QED 0.38
Compound (SMILES): CNC(=O)c1cnc(N)c2c(-c3ccc(NC(=O)Nc4cc(C)ccc4F)cc3)csc12
InChIKey: ULHGAQSVFPOUDY-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q13555
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK2G
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 449.51, ALogP 5, HBA 5, HBD 4, PSA 109.14, QED 0.35
Compound (SMILES): CN(C)c1ccc(/C=C(\C#N)C(=O)c2ccccc2)cc1
InChIKey: ZDFLQGAJFFWSSF-FOWTUZBSSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 276.34, ALogP 3.54, HBA 3, HBD 0, PSA 44.1, QED 0.49
Compound (SMILES): COc1ccc(/C=c2\s/c(=C/C(=O)c3ccc(C)cc3)[nH]c2=O)cc1OC
InChIKey: VFAHSGFGAFUYPA-UHWBUFEVSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 381.45, ALogP 2.25, HBA 5, HBD 1, PSA 68.39, QED 0.69
Compound (SMILES): COC(=O)c1cccc2c1-c1ccccc1/C2=N/O
InChIKey: NGVLXRBIJYFIFM-PEZBUJJGSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ]
Measurement: IC50 = 8813 nM (pChEMBL 5.050000190734863)
Descriptors: MW 253.26, ALogP 2.68, HBA 4, HBD 1, PSA 58.89, QED 0.41
Compound (SMILES): CC(C)(C)c1cc(NC(=O)C(=O)c2cccc3ccccc23)n(-c2ccc(OCC(=O)O)cc2)n1
InChIKey: AWKZEYXIJBNHRM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DYRK1A
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 471.51, ALogP 4.61, HBA 6, HBD 2, PSA 110.52, QED 0.3
Compound (SMILES): CS(=O)(=O)NCCNc1cc(-c2c[nH]c3ncccc23)cc(Cl)n1
InChIKey: RFBPWKMQWSIPEO-UHFFFAOYSA-N
Target: Death-associated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43293
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DAPK3
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 365.85, ALogP 2.24, HBA 5, HBD 3, PSA 99.77, QED 0.46
Compound (SMILES): COc1ccc(/N=C/c2cc3c(cc2O)OC(N)=C(C#N)C3c2ccccc2)cc1
InChIKey: XFORXOIKHRUJKY-MZJWZYIUSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 397.43, ALogP 4.37, HBA 6, HBD 2, PSA 100.86, QED 0.64
Compound (SMILES): CCOC(=O)c1cc2n(c1/N=C/N(C)C)-c1ccccc1C2=O
InChIKey: ICNYQYGZWUGUFF-VCHYOVAHSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 311.34, ALogP 2.42, HBA 5, HBD 0, PSA 63.9, QED 0.42
Compound (SMILES): COc1nccn2c(-c3ccnc(NCC(C)(C)CO)n3)c(-c3ccc(F)cc3)nc12
InChIKey: OVKIYZXGCCAIJG-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DYRK1A
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 422.46, ALogP 3.43, HBA 8, HBD 2, PSA 97.46, QED 0.47
Compound (SMILES): CCCOc1c(Cl)cc(/C=N/O)cc1OCC
InChIKey: ARPJAYRTWFVXMT-RIYZIHGNSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 257.72, ALogP 3.34, HBA 4, HBD 1, PSA 51.05, QED 0.48
Compound (SMILES): Cn1cccc1CC(=O)N/N=C\c1c2ccccc2cc2ccccc12
InChIKey: VEHNDZQAPRWIEQ-HAHDFKILSA-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 341.41, ALogP 4.02, HBA 3, HBD 1, PSA 46.39, QED 0.34
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(-c3coc4ncnc(N)c34)cc2)cc1
InChIKey: MFMXAWQGPQXDRJ-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 359.39, ALogP 4.42, HBA 5, HBD 3, PSA 106.07, QED 0.5
Compound (SMILES): Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: ZWVZORIKUNOTCS-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 479.97, ALogP 3.86, HBA 6, HBD 4, PSA 106.27, QED 0.33
Compound (SMILES): CC(=O)N(c1ccncc1)c1c(NC(C)C(C)(C)C)c(=O)c1=O
InChIKey: ZPVLRSVLOWVDJC-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 315.37, ALogP 2.21, HBA 5, HBD 1, PSA 79.37, QED 0.88
Compound (SMILES): CCCC(=O)Nc1n[nH]c2ccc(-c3nnn(Cc4ccccc4)c3-c3ccccc3)cc12
InChIKey: ZRQXCQXWTLVASO-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 436.52, ALogP 5.28, HBA 5, HBD 2, PSA 88.49, QED 0.36
Compound (SMILES): CSC(=S)N/N=C/c1ccc(N(C)C)cc1
InChIKey: NKOZYBZPSHOLOD-XYOKQWHBSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 253.4, ALogP 2.32, HBA 4, HBD 1, PSA 27.63, QED 0.51
Compound (SMILES): CC1CCCC(/C=N/c2ccc(C(=O)O)cc2)=C1O
InChIKey: HNWCGHUBCAVSRB-CXUHLZMHSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 259.31, ALogP 3.72, HBA 3, HBD 2, PSA 69.89, QED 0.81
Compound (SMILES): O=C(N/N=C/c1ccccn1)c1cccc([N+](=O)[O-])c1
InChIKey: BDIPDGBKQLKZNG-OQLLNIDSSA-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 270.25, ALogP 1.75, HBA 5, HBD 1, PSA 97.49, QED 0.52
Compound (SMILES): O=C(O)c1cccc(Cn2c(Cl)c(/C=N/NC(=O)c3cc4ccccc4cc3O)sc2=O)c1
InChIKey: JTKJNYPWSRXMMI-OPEKNORGSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 481.92, ALogP 3.93, HBA 7, HBD 3, PSA 120.99, QED 0.28
Compound (SMILES): COc1cc(/C=N/N2C(=O)c3ccccc3NC2(C)c2cccc([N+](=O)[O-])c2)cc(Br)c1O
InChIKey: WBBDRLYXNCTPRP-DHRITJCHSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493224]
Measurement: EC50 = 34090 nM (pChEMBL 4.46999979019165)
Descriptors: MW 511.33, ALogP 4.85, HBA 7, HBD 2, PSA 117.3, QED 0.29
Compound (SMILES): Br.CN(C)c1n/c(=N/c2cccc(Cl)c2)ss1
InChIKey: GYHPIJXFPKXVPT-MWMYENNMSA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 271.8, ALogP 3.16, HBA 5, HBD 0, PSA 28.49, QED 0.79
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)n1)Nc1ccnc2c(Cl)c(Cl)ccc12
InChIKey: JFGACSUTAMZDKC-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPKAPK2
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 401.18, ALogP 5.6, HBA 3, HBD 2, PSA 66.91, QED 0.59
Compound (SMILES): CCc1ccc(O)c(/N=C/c2ccccc2O)c1
InChIKey: WXSWASZSRDEVLW-MHWRWJLKSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 241.29, ALogP 3.41, HBA 3, HBD 2, PSA 52.82, QED 0.81
Compound (SMILES): COc1cccc(C(=O)N/N=C/c2ccc(Oc3ccc([N+](=O)[O-])cn3)c(OC)c2)c1
InChIKey: OIGFPNSBGRKLAV-FSJBWODESA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 422.4, ALogP 3.56, HBA 8, HBD 1, PSA 125.18, QED 0.33
Compound (SMILES): CC(C)(C)c1cc(NC(=O)C(=O)c2cccc3ccccc23)n(-c2ccc(OCC(=O)NCCO)cc2)n1
InChIKey: CCGONFUHNLRGRE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PIM1
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 514.58, ALogP 3.63, HBA 7, HBD 3, PSA 122.55, QED 0.23
Compound (SMILES): Cc1cc(/C=N/n2cnnc2)c(C)n1-c1ccc(OCc2ccccc2F)cc1
InChIKey: NTVWKXIFLUEAAW-RPPGKUMJSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 389.43, ALogP 4.29, HBA 6, HBD 0, PSA 57.23, QED 0.46
Compound (SMILES): CC(C)N(C(=O)Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1)C(C)C
InChIKey: PBNKREGCQAYWMQ-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 404.47, ALogP 5.8, HBA 5, HBD 1, PSA 84.4, QED 0.45
Compound (SMILES): Cn1nnnc1N=N/C(=N/Nc1ccccc1)c1ccccc1
InChIKey: NCVHOSOLDNCFRL-HQBRGBFESA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 306.33, ALogP 2.77, HBA 7, HBD 1, PSA 92.71, QED 0.35
Compound (SMILES): COc1cccc(C(C)NC(=O)c2ccc(-c3ccncc3)cc2NCCCN)c1
InChIKey: ZRTWUBWXIGHVET-UHFFFAOYSA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TOPK
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 404.51, ALogP 4.01, HBA 5, HBD 3, PSA 89.27, QED 0.47
Compound (SMILES): CN1CCN(CCCNc2cccc(-c3nc4c(C(N)=O)cccc4[nH]3)n2)CC1
InChIKey: HKRUFMXPSVYVMY-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IW41
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPKAPK5
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 393.5, ALogP 1.77, HBA 6, HBD 3, PSA 103.17, QED 0.53
Compound (SMILES): Cc1nc2ccc(NS(=O)(=O)c3ccc(N)cc3)cc2nc1C
InChIKey: LKUJDAHYLPICSE-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 328.4, ALogP 2.63, HBA 5, HBD 2, PSA 97.97, QED 0.72
Compound (SMILES): COc1cccc2c1Nc1cc(Nc3ccncc3)ccc1C(=O)N2
InChIKey: VKWVIEBXAPQKKA-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 332.36, ALogP 4.14, HBA 5, HBD 3, PSA 75.28, QED 0.67
Compound (SMILES): COc1cccc(CNC(=O)c2ccc(-c3ccncc3)cc2)c1
InChIKey: JBLPUDJLELBRHC-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DYRK1A
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 318.38, ALogP 3.69, HBA 3, HBD 1, PSA 51.22, QED 0.78
Compound (SMILES): N#Cc1ccc(OCC(=O)N/N=C/c2sc(Nc3ccccc3)nc2Cl)cc1
InChIKey: QBUJNSNDZCHEPL-SSDVNMTOSA-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 411.87, ALogP 3.94, HBA 7, HBD 2, PSA 99.4, QED 0.45
Compound (SMILES): Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4ccco4)n(Cc4ccco4)c3nc12
InChIKey: HSLVLERSHNOGAH-LHLOQNFPSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 425.4, ALogP 2.8, HBA 8, HBD 0, PSA 118.8, QED 0.41
Compound (SMILES): O=C(N/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)c1cccnc1
InChIKey: OHKQJEGTOCPDIP-YBFXNURJSA-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 = 28600 nM (pChEMBL 4.539999961853027)
Descriptors: MW 336.31, ALogP 3.01, HBA 6, HBD 1, PSA 110.63, QED 0.44
Compound (SMILES): O=[N+]([O-])c1ccc(N/N=C/c2ccc(O)c(O)c2O)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: JRMDUMGVCKYACZ-VCHYOVAHSA-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 438.42, ALogP 1.18, HBA 10, HBD 4, PSA 174.83, QED 0.22
Compound (SMILES): O=C(O)c1ccccc1N/N=C/c1c(Sc2nnnn2-c2ccccc2)nc2ccccn2c1=O
InChIKey: CNELPSOWFYTFOH-ZVHZXABRSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 484.5, ALogP 2.97, HBA 11, HBD 2, PSA 139.66, QED 0.2
Compound (SMILES): Clc1cc(-c2c[nH]c3ncccc23)nc(NC2CCCCC2)n1
InChIKey: CLEGDJQQHUTCOW-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 327.82, ALogP 4.42, HBA 4, HBD 2, PSA 66.49, QED 0.7
Compound (SMILES): CCCCC(=O)Nc1cc(-c2c[nH]c3ncccc23)cc(Cl)n1
InChIKey: JLTBOCSFMNSLFH-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 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 328.8, ALogP 4.41, HBA 3, HBD 2, PSA 70.67, QED 0.68
Compound (SMILES): CC(C)CNC1CCC(Nc2nc(Cl)cc(-c3c[nH]c4ncccc34)n2)CC1
InChIKey: KTWBYGUSEYSRND-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK5
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 398.94, ALogP 4.64, HBA 5, HBD 3, PSA 78.52, QED 0.53
Compound (SMILES): O=C(c1cc(-c2ccc3[nH]ncc3c2)on1)N1CCCCC1
InChIKey: ZVZCNOQSOULQEK-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 296.33, ALogP 2.84, HBA 4, HBD 1, PSA 75.02, QED 0.79
Compound (SMILES): O=C1CCCc2oc3cc(C(F)(F)F)ccc3c(=O)c21
InChIKey: YCBJUIHLMYFQSQ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FLT3
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 282.22, ALogP 3.33, HBA 3, HBD 0, PSA 47.28, QED 0.74
Compound (SMILES): Cc1ccc(Cl)cc1NC1=C/C(=N\S(=O)(=O)c2cccs2)c2ccccc2C1=O
InChIKey: BGOWMRGDUSUEFJ-HKOYGPOVSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 442.95, ALogP 5.08, HBA 5, HBD 1, PSA 75.6, QED 0.61
Compound (SMILES): O=C(N/N=C1/CCC/C1=C(/O)C(F)(F)F)c1ccccc1O
InChIKey: VWYFHTRAXLFSAN-DBYWGYFBSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 724 nM (pChEMBL 6.139999866485596)
Descriptors: MW 314.26, ALogP 3.04, HBA 4, HBD 3, PSA 81.92, QED 0.58
Compound (SMILES): Cc1ccccc1-c1nnc(S)n1/N=C/C=C/c1ccco1
InChIKey: IZTSMEYCXKPULQ-CUQLSPFUSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: Cytotoxicity screen of selected hits. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1903, AID1909, AID2501, AID2615, AID2775, AID435001, AID449729, AID485276, AID485288]
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 310.38, ALogP 3.68, HBA 6, HBD 1, PSA 56.21, QED 0.59
Compound (SMILES): O=C(Cc1ccccc1)N/N=C/c1cc(Br)cc(Cl)c1O
InChIKey: RBWULQHYARRUKT-GIJQJNRQSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 367.63, ALogP 3.5, HBA 3, HBD 2, PSA 61.69, QED 0.64
Compound (SMILES): CCN(C(C)=O)c1ccc(Nc2nc(NC3CC3)c3nc[nH]c3n2)cc1
InChIKey: PROLIXHVRCJEFH-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSF1R
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 351.41, ALogP 3.04, HBA 6, HBD 3, PSA 98.83, QED 0.63
Compound (SMILES): CC(=O)Nc1cc(N)c(C#N)c(-c2ccsc2)n1
InChIKey: ZFBBVSHFSXNGFK-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKACA
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 258.31, ALogP 2.22, HBA 5, HBD 2, PSA 91.8, QED 0.86
Compound (SMILES): Cc1ccc(Cn2cc(/C=N/Nc3ccc([N+](=O)[O-])cn3)c3ccccc32)cc1
InChIKey: ZNZYZSALWDCRJS-WYMPLXKRSA-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 385.43, ALogP 4.75, HBA 6, HBD 1, PSA 85.35, QED 0.29
Compound (SMILES): O=C(N/N=C/c1ccccn1)c1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIKey: VYJCLCQRVRAXDP-LPYMAVHISA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 389.37, ALogP 3.01, HBA 6, HBD 2, PSA 126.59, QED 0.38
Compound (SMILES): Oc1ccc(Nc2ncnc3scc(Cl)c23)cc1
InChIKey: FFFPNQJGIVIKKA-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: AKT1
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 277.74, ALogP 3.79, HBA 5, HBD 2, PSA 58.04, QED 0.7
Compound (SMILES): CCOc1nc(C(=O)NCc2ccccc2S(N)(=O)=O)cc(N)c1Cl
InChIKey: XFRGIDBALWLGDZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK3
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 384.85, ALogP 1.29, HBA 6, HBD 3, PSA 137.4, QED 0.69
Compound (SMILES): O=C(Oc1oc(-c2ccco2)nc1/C=N/c1ccccc1)c1ccco1
InChIKey: ZBVMFYIAGCLVCR-UDWIEESQSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50  10038.98 nM (pChEMBL 4.998000144958496)
Descriptors: MW 348.31, ALogP 4.5, HBA 7, HBD 0, PSA 90.97, QED 0.39
Compound (SMILES): Cc1ccc(NC(=O)CO/N=C/c2ccc(N(C)C)cc2)cc1
InChIKey: YONMVYHOCRREDG-XDHOZWIPSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 311.39, ALogP 3.05, HBA 4, HBD 1, PSA 53.93, QED 0.66
Compound (SMILES): Cc1nonc1C(=O)N/N=C/c1ccc(O)c(O)c1
InChIKey: VDMQGTBBADQMCO-LFYBBSHMSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 262.23, ALogP 0.55, HBA 7, HBD 3, PSA 120.84, QED 0.42
Compound (SMILES): Nc1c(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)ccc2nccnc12
InChIKey: DOLVPVSWTLFZMQ-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 423.4, ALogP 5.54, HBA 4, HBD 3, PSA 92.93, QED 0.38
Compound (SMILES): O=c1cc(-c2ccc(F)cc2)[nH]c2c(-c3ccc(F)cc3)cnn12
InChIKey: HNZBELVVHGZHII-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 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 323.3, ALogP 3.63, HBA 3, HBD 1, PSA 50.16, QED 0.61
Compound (SMILES): CC(C)(C)c1n[nH]c2c1C(c1ccccc1F)C(C#N)=C(N)O2
InChIKey: SAVYFZRLWUDEDV-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13976
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKG1
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 312.35, ALogP 3.06, HBA 4, HBD 2, PSA 87.72, QED 0.85
Compound (SMILES): Cc1ccc(/C=N/Nc2nc3ccccc3s2)o1
InChIKey: LTXDTWKNTWLFTN-RIYZIHGNSA-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 = 24927.1 nM (pChEMBL 4.599999904632568)
Descriptors: MW 257.32, ALogP 3.64, HBA 5, HBD 1, PSA 50.42, QED 0.58
Compound (SMILES): Cc1nnc(S)n1/N=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1
InChIKey: DMFOYLKFWPNFCW-OVCLIPMQSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 329.34, ALogP 2.93, HBA 8, HBD 1, PSA 99.35, QED 0.34
Compound (SMILES): C/C1=C/[C@@H](C)C/C=C/[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@]32C(=O)/C=C\C(=O)[C@@H]1O
InChIKey: OUMWCYMRLMEZJH-HPXKREMXSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 528.65, ALogP 3.83, HBA 5, HBD 3, PSA 111.79, QED 0.31
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@@H](CCC(=O)O)n3cc(CCCCCN)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CCCCN)n3cc(C[C@@H](C)CC)nn3)CC2)n1
InChIKey: IIKXNLYBHBNDTI-BFGZFBQASA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 = 11419 nM (pChEMBL 4.940000057220459)
Descriptors: MW 1317.78
Compound (SMILES): COC(=O)c1ccccc1-c1ccc2c(c1)Nc1ccccc1NC2=O
InChIKey: PIYLMTVHAQUHKQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK3
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 344.37, ALogP 4.45, HBA 4, HBD 2, PSA 67.43, QED 0.67
Compound (SMILES): c1nc(-c2ccc3c(c2)OCO3)c2cc[nH]c2n1
InChIKey: QNLMLEYLZSGBHP-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 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 239.23, ALogP 2.35, HBA 4, HBD 1, PSA 60.03, QED 0.71
Compound (SMILES): O=S(=O)(O)c1ccc(NCc2ccc3c(c2)OCO3)c2c(O)cccc12
InChIKey: BNLPAUPVSCPTDM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: P53778
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK12
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 373.39, ALogP 3.13, HBA 6, HBD 3, PSA 105.09, QED 0.6
Compound (SMILES): CSc1nn(-c2ccccn2)c(N)c1C(N)=O
InChIKey: VBUWAJWPXASNGM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PLK4
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 249.3, ALogP 0.67, HBA 6, HBD 2, PSA 99.82, QED 0.78
Compound (SMILES): Nc1n[nH]c2ccc(-c3nnn(Cc4ccccc4)c3C3CC3)cc12
InChIKey: UOOFSEUSROQBBP-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2X6
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: HIPK2
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 330.4, ALogP 3.33, HBA 5, HBD 2, PSA 85.41, QED 0.6
Compound (SMILES): CCN(CCN)C(=O)c1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc3ccccc23)c1
InChIKey: UGUZOLHBLLTLBA-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 498.63, ALogP 5.39, HBA 5, HBD 3, PSA 105.28, QED 0.32
Compound (SMILES): CNC1CCN(c2nc3[nH]cc(C(=O)O)c(=O)c3c(C)c2Br)C1
InChIKey: DYAKPPODIHJSHS-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 > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 381.23, ALogP 1.49, HBA 5, HBD 3, PSA 98.32, QED 0.75
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)NN=Cc2cccs2)c1-c1ccccc1
InChIKey: JCTPJYZESAMIGH-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.39, ALogP 1.72, HBA 10, HBD 2, PSA 137.11, QED 0.4
Compound (SMILES): CCN(CC)CCNC(=O)C=Cc1cnc(N)c2c(-c3ccc(NC(=O)Nc4cccc(C)c4)cc3)csc12
InChIKey: XJSFDMGICAWQFS-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13976
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKG1
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 542.71, ALogP 5.97, HBA 6, HBD 4, PSA 112.38, QED 0.18
Compound (SMILES): O=C1NCc2c1cccc2-c1ccc(Nc2nc3ccccc3o2)cc1
InChIKey: FXQWJULRETZHHW-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13976
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKG1
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 341.37, ALogP 4.48, HBA 4, HBD 2, PSA 67.16, QED 0.58
Compound (SMILES): O=C(N/N=C/c1ccccc1O)/C(=C/c1ccccc1)CCO
InChIKey: VAKTYADCYHVMJR-CAOIWOLBSA-N
Target: Nuclear receptor coactivator 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15788
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1). (Class of assay: confirmatory) 
Measurement: IC50 = 10562 nM (pChEMBL 4.980000019073486)
Descriptors: MW 310.35, ALogP 2.31, HBA 4, HBD 3, PSA 81.92, QED 0.43
Compound (SMILES): O=C(O)c1ccc(N/N=C/C=C/c2ccc([N+](=O)[O-])o2)cc1
InChIKey: JBJXFVMXTOQXQK-WBTNUNKFSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: PubChem BioAssay. VEID(2) R110 Enzymatic Primary HTS to identify Inhibitors of Caspase 6 Measured in Biochemical System Using Plate Reader - 7052-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 3340 nM (pChEMBL 5.480000019073486)
Descriptors: MW 301.26, ALogP 3, HBA 6, HBD 2, PSA 117.97, QED 0.48