lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](COC(C)=O)C[C@]21C
InChIKey: JLEWJCSGAOAYEV-VOVNARLJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity to rat MOPR expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 438.47, ALogP 1.6, HBA 9, HBD 0, PSA 122.27, QED 0.48
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C(=O)c3cccs3)C[C@]21C
InChIKey: BUZATHRTYONYQM-USEQWZDFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity to rat MOPR expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 476.55, ALogP 2.98, HBA 9, HBD 0, PSA 113.04, QED 0.37
Compound (SMILES): COc1ccc2c(c1)c(CCNC(C)=O)c1n2CC2Cc3ccccc3N2C1
InChIKey: UBSQZXKDXDODTC-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human melatonin MT1 receptor expressed in CHO cells
Measurement: Ki = 319.3 nM (pChEMBL 6.5)
Descriptors: MW 375.47, ALogP 3.27, HBA 4, HBD 1, PSA 46.5, QED 0.76
Compound (SMILES): COc1ccc2[nH]c(CN3c4ccccc4CC3C)c(CCNC(C)=O)c2c1
InChIKey: NKXGGEZXAZMHFM-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cells
Measurement: Ki = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 377.49, ALogP 3.81, HBA 3, HBD 2, PSA 57.36, QED 0.69
Compound (SMILES): COC[C@H]1CCCN1c1cc(NC(C)=O)nc(-n2nc(C)cc2C)n1
InChIKey: FGADYIBOWLXZLA-CQSZACIVSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor assessed as inhibition of CGS-21680-stimulated cAMP production
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 344.42, ALogP 1.85, HBA 7, HBD 1, PSA 85.17, QED 0.89
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C(=O)c3cnccn3)C[C@]21C
InChIKey: MXJDSXIGQPDISA-KEXDCPCXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity to rat MOPR expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 472.49, ALogP 1.71, HBA 10, HBD 0, PSA 138.82, QED 0.36
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C(O)c3ccco3)C[C@]21C
InChIKey: IFPGYMVPBZZROH-UZDVUJLMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity to rat MOPR expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 462.5, ALogP 2.36, HBA 9, HBD 1, PSA 129.34, QED 0.53
Compound (SMILES): COC(=O)[C@@H]1C[C@]2(C)[C@H]3C(=O)[C@@H](OC(C)=O)C[C@@H](C(=O)OC)[C@]3(C)CC[C@H]2C(=O)O1
InChIKey: CNKJBJRRUBVYPB-XIUCMHNBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity to rat MOPR expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 424.45, ALogP 1.21, HBA 9, HBD 0, PSA 122.27, QED 0.49
Compound (SMILES): CCOC(=O)[C@@H]1C[C@]2(C)[C@H]3C(=O)[C@@H](OC(C)=O)C[C@@H](C(=O)OC)[C@]3(C)CC[C@H]2C(=O)O1
InChIKey: KCKMARNZBFIEGS-XOKLNVNFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity to rat MOPR expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 438.47, ALogP 1.6, HBA 9, HBD 0, PSA 122.27, QED 0.48
Compound (SMILES): COc1ccc2[nH]c(CN3CCc4ccccc43)c(CCNC(C)=O)c2c1
InChIKey: WPMBIMXWTHXWHN-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cells
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 363.46, ALogP 3.42, HBA 3, HBD 2, PSA 57.36, QED 0.71
Compound (SMILES): CCCC(=O)NCCc1c(CN2c3ccccc3CC2C)[nH]c2ccc(OC)cc12
InChIKey: UXKNFYADPUMFHR-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cells
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 405.54, ALogP 4.59, HBA 3, HBD 2, PSA 57.36, QED 0.58
Compound (SMILES): CCC(=O)NCCc1c(CN2CCc3ccccc32)[nH]c2ccc(OC)cc12
InChIKey: QVMUEKPERCNRJQ-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cells
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 377.49, ALogP 3.81, HBA 3, HBD 2, PSA 57.36, QED 0.66
Compound (SMILES): COc1ccc2[nH]c(CN3CCc4ccccc43)c(CCNC(=O)C3CCC3)c2c1
InChIKey: RSFDBNGUELUOMT-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cells
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 403.53, ALogP 4.2, HBA 3, HBD 2, PSA 57.36, QED 0.62
Compound (SMILES): COc1ccc2c(c1)CCN2Cc1[nH]c2ccc(OC)cc2c1CCNC(C)=O
InChIKey: QJOOZVDDOHEAGR-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cells
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 393.49, ALogP 3.43, HBA 4, HBD 2, PSA 66.59, QED 0.65
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C(=O)OC(C)C)C[C@]21C
InChIKey: FWDGESPEYFCYPN-WTRWFAFPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity to rat MOPR expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 452.5, ALogP 1.99, HBA 9, HBD 0, PSA 122.27, QED 0.47
Compound (SMILES): COc1ccc2[nH]c(CN3CCc4cc(C)ccc43)c(CCNC(C)=O)c2c1
InChIKey: QJLUEDMERSXIPJ-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cells
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 377.49, ALogP 3.73, HBA 3, HBD 2, PSA 57.36, QED 0.69
Compound (SMILES): COc1ccc2[nH]c(CN3CCc4cc(Br)ccc43)c(CCNC(C)=O)c2c1
InChIKey: BAJRMGIGHLXDAM-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cells
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 442.36, ALogP 4.18, HBA 3, HBD 2, PSA 57.36, QED 0.6
Compound (SMILES): COc1ccc2[nH]c(CN3CCCC3)c(CCNC(C)=O)c2c1
InChIKey: VXBVQCXKIVQUEZ-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cells
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 315.42, ALogP 2.45, HBA 3, HBD 2, PSA 57.36, QED 0.86
Compound (SMILES): COc1ccc2[nH]c(CN3CCc4ccc([N+](=O)[O-])cc43)c(CCNC(C)=O)c2c1
InChIKey: IDSDEOVVGPJJEU-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cells
Measurement: Ki = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 408.46, ALogP 3.33, HBA 5, HBD 2, PSA 100.5, QED 0.46
Compound (SMILES): COc1ccc2[nH]c(CN3CCc4ccc(N)cc43)c(CCNC(C)=O)c2c1
InChIKey: GCEPARAASJJCET-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cells
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 378.48, ALogP 3, HBA 4, HBD 3, PSA 83.38, QED 0.58
Compound (SMILES): Cl.N[C@@H](CCCCN/C=C1\C(=O)Nc2ccc(Br)cc21)C(=O)O
InChIKey: YAIUGUGPACLJLY-FNDPATMQSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.23, ALogP 1.91, HBA 4, HBD 4, PSA 104.45, QED 0.43
Compound (SMILES): Cl.N[C@@H](CCCCN/C=C1\C(=O)Nc2ccccc21)C(=O)O
InChIKey: WAKBUSGPUBIIBA-MGQCCGMOSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMet
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 289.33, ALogP 1.15, HBA 4, HBD 4, PSA 104.45, QED 0.45
Compound (SMILES): Cl.N[C@@H](CCCN/C=C1\C(=O)Nc2ccc(Br)cc21)C(=O)O
InChIKey: UUQUISLHPILFOT-BPCHHEGUSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.2, ALogP 1.52, HBA 4, HBD 4, PSA 104.45, QED 0.46
Compound (SMILES): Cl.N[C@@H](CCCN/C=C1\C(=O)Nc2ccccc21)C(=O)O
InChIKey: PFIZCBLAGXSJTG-XHKGKZOVSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 275.31, ALogP 0.76, HBA 4, HBD 4, PSA 104.45, QED 0.45
Compound (SMILES): Nc1ccc(S(O)(O)Nc2nnc(S(N)(=O)=O)s2)cc1
InChIKey: SHKMLSMZQBYRIV-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Inhibition of human full length recombinant carbonic anhydrase 6 by stopped flow CO2 hydrase assay
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 337.41, ALogP 0.9, HBA 9, HBD 5, PSA 164.45, QED 0.51
Compound (SMILES): Cc1cn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2F)c(=O)[nH]c1=O
InChIKey: GBBJCSTXCAQSSJ-XQXXSGGOSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 260.22, ALogP -1.57, HBA 6, HBD 3, PSA 104.55, QED 0.6
Compound (SMILES): COc1cncc(-c2cc(NC(C)=O)nc(-n3nc(C)cc3C)n2)c1
InChIKey: ZPOFECDYIXUBJD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 338.37, ALogP 2.31, HBA 7, HBD 1, PSA 94.82, QED 0.78
Compound (SMILES): O=C(Nc1cccc(Cn2ncc(N3CCNCC3)c(Cl)c2=O)c1)c1ccc(-c2ccccc2)cc1
InChIKey: IIGRUZXPSNFKHF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor expressed in HEK293 cells
Measurement: Ki = 60.26 nM (pChEMBL 7.21999979019165)
Descriptors: MW 500, ALogP 4.27, HBA 6, HBD 2, PSA 79.26, QED 0.41
Compound (SMILES): Cc1ccc(Cn2ncc(N3CCNCC3)c(Cl)c2=O)cc1NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: ADETWEPXXIGKFW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor expressed in HEK293 cells
Measurement: Ki = 2.138 nM (pChEMBL 8.670000076293945)
Descriptors: MW 514.03, ALogP 4.58, HBA 6, HBD 2, PSA 79.26, QED 0.39
Compound (SMILES): Cc1c(Cn2ncc(N3CCNCC3)c(Cl)c2=O)cccc1NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: OZAJLQLEAWUZSC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor expressed in HEK293 cells
Measurement: Ki = 52.48 nM (pChEMBL 7.28000020980835)
Descriptors: MW 514.03, ALogP 4.58, HBA 6, HBD 2, PSA 79.26, QED 0.39
Compound (SMILES): CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1.O=C(O)/C=C\C(=O)O
InChIKey: DBAKFASWICGISY-BTJKTKAUSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 75686.3 nM (pChEMBL 4.119999885559082)
Descriptors: MW 274.8, ALogP 3.82, HBA 2, HBD 0, PSA 16.13, QED 0.82
Compound (SMILES): COc1ccc([C@H]2C[C@@H]2CSc2nc([C@H](C)c3c(F)cccc3F)c(C)c(=O)[nH]2)cc1
InChIKey: HXYXHOWEKCGYDL-MZMPZRCHSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase-DNA-dNTP ternary complex
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 442.53, ALogP 5.41, HBA 4, HBD 1, PSA 54.98, QED 0.39
Compound (SMILES): CC1=C(CCN(C)C)c2cc(NS(=O)(=O)c3ccc4ccccc4c3)ccc2C1
InChIKey: JIKAKDQZRABPAQ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibition of human adrenergic alpha2A receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 406.55, ALogP 4.92, HBA 3, HBD 1, PSA 49.41, QED 0.63
Compound (SMILES): COc1ccc([C@@H]2C[C@H]2CSc2nc([C@H](C)c3c(F)cccc3F)c(C)c(=O)[nH]2)cc1
InChIKey: HXYXHOWEKCGYDL-SKDZVZGDSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase-DNA binary complex
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 442.53, ALogP 5.41, HBA 4, HBD 1, PSA 54.98, QED 0.39
Compound (SMILES): CC1=C(CCN(C)C)c2cc(NS(=O)(=O)c3csc4ccccc34)ccc2C1
InChIKey: XWXCMQFSARGQNK-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibition of human adrenergic alpha2A receptor
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 412.58, ALogP 4.98, HBA 4, HBD 1, PSA 49.41, QED 0.62
Compound (SMILES): COc1ccc(-c2ccc(C(=O)Nc3cccc(Cn4ncc(N5CCNCC5)c(Cl)c4=O)c3C)cc2)cn1
InChIKey: QIRVZVCPNDJFQS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from 5HT2C receptor expressed in HEK293 cells
Measurement: Ki = 1548.82 nM (pChEMBL 5.809999942779541)
Descriptors: MW 545.04, ALogP 3.99, HBA 8, HBD 2, PSA 101.38, QED 0.36
Compound (SMILES): Cc1c(Cn2ncc(N3CCNCC3)c(Cl)c2=O)cccc1NC(=O)c1ccc(-c2cccc(C(N)=O)c2)cc1
InChIKey: BOUOJMVWXKOEJX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from 5HT2C receptor expressed in HEK293 cells
Measurement: Ki > 6025.6 nM (pChEMBL 5.21999979019165)
Descriptors: MW 557.05, ALogP 3.68, HBA 7, HBD 3, PSA 122.35, QED 0.32
Compound (SMILES): CC1=C(CCN(C)C)c2cc(NS(=O)(=O)c3c(Cl)nc4sccn34)ccc2C1
InChIKey: SLAAJLIHBBZSNF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibition of human 5HT1A receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 436.99, ALogP 4.13, HBA 6, HBD 1, PSA 66.71, QED 0.63
Compound (SMILES): CN(C)CCC1=CCc2ccc(NS(=O)(=O)c3c(Cl)nc4sccn34)cc21
InChIKey: YSMNKAMHMGKRDL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibition of human 5HT1A receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 422.96, ALogP 3.74, HBA 6, HBD 1, PSA 66.71, QED 0.66
Compound (SMILES): COc1ccc(-c2ccc(C(=O)Nc3cccc(Cn4ncc(N5CCNCC5)cc4=O)c3C)cc2)cn1
InChIKey: IFWGJAXMPXZADJ-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8CIP3
Assay: Agonist activity at mouse MrgC11 transfected in HEK293 cells by FLIPR assay
Measurement: EC50 > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 510.6, ALogP 3.33, HBA 8, HBD 2, PSA 101.38, QED 0.39
Compound (SMILES): CC1=C(CCN(C)C)c2cc(S(=O)(=O)Nc3cccc4ccccc34)ccc2C1
InChIKey: NCXJCTGPMJFTES-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibition of human 5HT1A receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 406.55, ALogP 4.92, HBA 3, HBD 1, PSA 49.41, QED 0.63
Compound (SMILES): Cc1c(Cn2ncc(N3CCNCC3)cc2=O)cccc1NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: MAQUYJAFLAKYAE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from 5HT2C receptor expressed in HEK293 cells
Measurement: Ki = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 479.58, ALogP 3.93, HBA 6, HBD 2, PSA 79.26, QED 0.44
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cccc2)cc1
InChIKey: OXWIEWFMRVJGNY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of esterase activity of human carbonic anhydrase 1 by spectrophotometry
Measurement: IC50 = 23140 nM (pChEMBL 4.639999866485596)
Descriptors: MW 221.28, ALogP 2.03, HBA 3, HBD 0, PSA 39.07, QED 0.78
Compound (SMILES): O=[N+]([O-])c1ccc(-c2nc3ccccc3s2)cc1
InChIKey: KEJBDGQLLLLBGE-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of recombinant human MMP8 catalytic domain (Phe99 to Gln269 residues) expressed in Escherichia coli cells using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2/TQ3-GABA-Pro-Cha-Abu-Smc-His-Ala-Dab(6'-TAMRA)-Ala-Lys-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 2 to 4 hrs by fluorometric assay
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 256.29, ALogP 3.87, HBA 4, HBD 0, PSA 56.03, QED 0.52
Compound (SMILES): CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
InChIKey: WDZCUPBHRAEYDL-GZAUEHORSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 877.04, ALogP 5.65, HBA 15, HBD 6, PSA 220.15, QED 0.09
Compound (SMILES): CC(=O)Nc1c2sscc-2n(C)c1=O
InChIKey: MHMRAFONCSQAIA-UHFFFAOYSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 228.3, ALogP 1.57, HBA 5, HBD 1, PSA 51.1, QED 0.75
Compound (SMILES): OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)CO
InChIKey: VQHSOMBJVWLPSR-JVCRWLNRSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 344.31, ALogP -5.76, HBA 11, HBD 9, PSA 200.53, QED 0.2
Compound (SMILES): O=C1Nc2ccccc2/C1=C1\C(=O)Nc2ccccc21
InChIKey: MLCPSWPIYHDOKG-BUHFOSPRSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human transglutaminase 2 using Cbz-Gln-Gly as a substrate by GDH-coupled assay
Measurement: Ki = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 262.27, ALogP 2.5, HBA 2, HBD 2, PSA 58.2, QED 0.72
Compound (SMILES): O=C1c2ccccc2CCN1CCCCN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: GBECAOYRFRVNTA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor
Measurement: Ki = 162.18 nM (pChEMBL 6.789999961853027)
Descriptors: MW 432.4, ALogP 4.59, HBA 3, HBD 0, PSA 26.79, QED 0.62
Compound (SMILES): O=C1c2ccccc2CCN1CCCCN1CCN(c2ccccc2Cl)CC1
InChIKey: ICXGSSKPPOBXQR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor
Measurement: Ki = 6.761 nM (pChEMBL 8.170000076293945)
Descriptors: MW 397.95, ALogP 3.94, HBA 3, HBD 0, PSA 26.79, QED 0.69
Compound (SMILES): O=C1/C(=C/c2ccccc2Br)CCC/C1=C\c1ccccc1Br
InChIKey: IYUMKWYJTLIPIV-UNZYHPAISA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16232
Assay: Inhibition of 11beta-HSD1 in rat testis microsomes using [3H]-11-DHC as substrate assessed as formation of CORT after 60 to 90 mins by radiometric analysis
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 432.15, ALogP 6.43, HBA 1, HBD 0, PSA 17.07, QED 0.5
Compound (SMILES): Cn1cccc1/C=C1\CCC/C(=C\c2cccn2C)C1=O
InChIKey: VTZLPXIVTAFLQG-QUMQEAAQSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 280.37, ALogP 3.58, HBA 3, HBD 0, PSA 26.93, QED 0.77
Compound (SMILES): c1ccc(CNc2ncnc3c2ncn3C2CCCCO2)cc1
InChIKey: POFWRMVFWIJXHP-UHFFFAOYSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 309.37, ALogP 3.14, HBA 6, HBD 1, PSA 64.86, QED 0.8
Compound (SMILES): COc1cccc(N2CCN(CCCCN3CCc4ccccc4C3=O)CC2)c1
InChIKey: CTWAEGZNMNTFST-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor
Measurement: Ki = 40.74 nM (pChEMBL 7.389999866485596)
Descriptors: MW 393.53, ALogP 3.3, HBA 4, HBD 0, PSA 36.02, QED 0.68
Compound (SMILES): O=C(/C=C/c1ccc(F)cc1)/C=C/c1ccc(F)cc1
InChIKey: BNHFGYIPXPENKA-YDWXAUTNSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54939
Assay: Inhibition of 17beta-HSD3 in Sprague-Dawley rat laydig cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 270.28, ALogP 4.26, HBA 1, HBD 0, PSA 17.07, QED 0.76
Compound (SMILES): COc1ccccc1N1CCN(CCCn2c(=O)[nH]c3ccccc32)CC1
InChIKey: YERGVXFJQYPXLJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-HT from human 5HT7 receptor transfected in CFO-K1 cells after 30 mins by liquid scintillation spectrometry
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 366.47, ALogP 2.55, HBA 5, HBD 1, PSA 53.5, QED 0.73
Compound (SMILES): O=C(/C=C/c1ccccc1Br)/C=C/c1ccccc1Br
InChIKey: USWOVAGRUBOXNT-WGDLNXRISA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16232
Assay: Inhibition of 11beta-HSD1 in Sprague-Dawley rat leydig cells at 100 uM
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 392.09, ALogP 5.51, HBA 1, HBD 0, PSA 17.07, QED 0.63
Compound (SMILES): COc1ccc(C(N)=O)cc1
InChIKey: GUCPYIYFQVTFSI-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of C-terminal His-tagged human ARTD10 (809 to 1017 residues) expressed in Escherichia coli Rosetta2 (DE3) using SRPK2 as substrate after 13 hrs in presence of NAD+
Measurement: IC50 = 2754.23 nM (pChEMBL 5.559999942779541)
Descriptors: MW 151.16, ALogP 0.79, HBA 2, HBD 1, PSA 52.32, QED 0.68
Compound (SMILES): COc1cc(N2CCN(C(C)C)CC2)ccc1Nc1nc(Nc2cccc(F)c2C(N)=O)c2cc[nH]c2n1
InChIKey: HXZDICYKFAOZLE-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 518.6, ALogP 4.22, HBA 8, HBD 4, PSA 124.43, QED 0.27
Compound (SMILES): COc1ccc(N2CCN(C(C)C)CC2)cc1Nc1nc(Nc2cccc(F)c2C(N)=O)c2cc[nH]c2n1
InChIKey: FIJVJJGBQDYFNS-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of GST-tagged human IGF1R expressed in Sf9 cells by Wallac Victor fluorometer
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 518.6, ALogP 4.22, HBA 8, HBD 4, PSA 124.43, QED 0.27
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc(-c3ccccc3C#N)cn2)c2ccc(OC)nc2)cc1
InChIKey: IKFCIRVGTAQXPA-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Antagonist activity at human recombinant vasopressin V2 receptor expressed in yeast cells by FLIPR assay
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 486.55, ALogP 4.43, HBA 7, HBD 0, PSA 105.41, QED 0.36
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc(-c3ccccc3Cl)cn2)c2ccc(OC)nc2)cc1
InChIKey: MBRNYPCNGOLARI-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Antagonist activity at human recombinant vasopressin V2 receptor expressed in yeast cells by FLIPR assay
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 495.99, ALogP 5.21, HBA 6, HBD 0, PSA 81.62, QED 0.33
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc(-c3ccccc3C)cn2)c2ccc(OC)nc2)cc1
InChIKey: BJACFZCSEUDRAZ-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Antagonist activity at human recombinant vasopressin V2 receptor expressed in yeast cells by FLIPR assay
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 475.57, ALogP 4.86, HBA 6, HBD 0, PSA 81.62, QED 0.36
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3ccsc3C(N)=O)c3cc[nH]c3n1)N(C(=O)CN(C)C)CC2
InChIKey: FLTJPMCKNUNPRH-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 506.59, ALogP 3.06, HBA 9, HBD 4, PSA 141.5, QED 0.29
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3ccsc3C(N)=O)c3cc[nH]c3n1)N(C(=O)CN(C)C)CCC2(C)C
InChIKey: YNSCKPCDFIDINW-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of GRK2 (unknown origin) measured for 4 hrs
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 548.67, ALogP 4.19, HBA 9, HBD 4, PSA 141.5, QED 0.26
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3cccc4c3C(=O)NC4)c3cc[nH]c3n1)N(C(=O)CN(C)C)CC2
InChIKey: KTQGBACJIGNCAB-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 512.57, ALogP 3.15, HBA 8, HBD 4, PSA 127.51, QED 0.3
Compound (SMILES): COc1cc(C)c(N2CCN(C(C)C)CC2)cc1Nc1nc(Nc2cccc(F)c2C(N)=O)c2cc[nH]c2n1
InChIKey: FUOIPYSAZWJAPO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of human His-tagged JNK3
Measurement: IC50 = 6310 nM (pChEMBL 5.199999809265137)
Descriptors: MW 532.62, ALogP 4.53, HBA 8, HBD 4, PSA 124.43, QED 0.26
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3cccc(F)c3C(N)=O)c3cc[nH]c3n1)N(C(=O)CN(C)C)CC2
InChIKey: WHVFDYQCAMPLMS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP4K4
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 518.55, ALogP 3.14, HBA 8, HBD 4, PSA 141.5, QED 0.28
Compound (SMILES): CNC(=O)c1c(F)cccc1Nc1nc(Nc2cc3c(cc2OC)CCN3C(=O)CN(C)C)nc2[nH]ccc12
InChIKey: HZTYDQRUAWIZRE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Binding constant for MERTK kinase domain
Measurement: Kd = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 532.58, ALogP 3.4, HBA 8, HBD 4, PSA 127.51, QED 0.27
Compound (SMILES): C=CCc1c(C)nc2sc3c(N)ncnc3c2c1C
InChIKey: FZSWHGABTFOPJB-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human AKT by IMAP assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 270.36, ALogP 3.17, HBA 5, HBD 1, PSA 64.69, QED 0.73
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc(-c3ccccc3F)cn2)c2ccc(OC)nc2)cc1
InChIKey: DKPKYJWPTURBIV-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Antagonist activity at human recombinant vasopressin V2 receptor expressed in yeast cells by FLIPR assay
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 479.53, ALogP 4.7, HBA 6, HBD 0, PSA 81.62, QED 0.36
Compound (SMILES): COc1cc(N2CCN(C(C)C)CC2)ccc1Nc1nc(Nc2ccc(F)cc2C(N)=O)c2cc[nH]c2n1
InChIKey: IBROMPXLFSIBRF-UHFFFAOYSA-N
Target: Coelenterazine h 2-monooxygenase (SINGLE PROTEIN), Renilla reniformis
UniProt: P27652
Assay: GSK_PKIS: Inhibition of Sea Pansy Luciferase (Data from PubChem: AID 652015) [NIH NCATS]
Measurement: AC50 = 20574.9 nM (pChEMBL 4.690000057220459)
Descriptors: MW 518.6, ALogP 4.22, HBA 8, HBD 4, PSA 124.43, QED 0.27
Compound (SMILES): O=C(c1ccc2ccccc2c1)C1NS(=O)(=O)c2ccc(Cl)cc2S1
InChIKey: FARANSPYYSFHIT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase Y99S mutant strand transfer activity
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 389.89, ALogP 4.09, HBA 4, HBD 1, PSA 63.24, QED 0.67
Compound (SMILES): O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIKey: RGHNJXZEOKUKBD-SQOUGZDYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 196.16, ALogP -3.49, HBA 6, HBD 6, PSA 138.45, QED 0.27
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C#Cc3ccc(C(=O)O)cc3)ccc21
InChIKey: OQVLOWLEEHYBJH-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Activity at human RARalpha ligand binding domain expressed in COS7 cells co-transfected with Gal4-DBD assessed as transcriptional activation after 16 hrs by Gal4 response element-driven luciferase reporter gene assay
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 332.44, ALogP 5.13, HBA 1, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): CCOC(=O)c1ccc(C#Cc2ccc3c(c2)C(C)(C)CCS3)nc1
InChIKey: OGQICQVSFDPSEI-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.47, ALogP 4.43, HBA 4, HBD 0, PSA 39.19, QED 0.59
Compound (SMILES): COc1c(C)cnc(Cn2cnc3c(Cl)nc(N)nc32)c1C
InChIKey: QULDDKSCVCJTPV-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of 5-(3-(3-(6-amino-8-(6-iodobenzo[d][1,3]dioxol-5-ylthio)-9H-purin-9-yl)propyl)thioureido)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from HSP90alpha (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 318.77, ALogP 2.13, HBA 7, HBD 1, PSA 91.74, QED 0.74
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCC(=O)NCc1ccccc1
InChIKey: SYOVEDOWOXNOJG-SVBPBHIXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Negative logarithm of the molar concentration of an agonist to produce 50% of the maximum effect in guinea pig ileum (mu receptor) determined by Salvadori et al.
Measurement: EC50 = 2.692 nM (pChEMBL 8.569999694824219)
Descriptors: MW 514.63, ALogP 2.26, HBA 5, HBD 4, PSA 124.76, QED 0.37
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](C(=O)N[C@H]1Cc2ccccc2CNC1=O)N(C)C
InChIKey: XNYZNBPSFSIZKH-SFTDATJTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in Hartley guinea pig assessed as inhibition of electrically evoked ileum contraction by GPI test
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 395.5, ALogP 1.84, HBA 4, HBD 3, PSA 81.67, QED 0.72
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1Cc2c([nH]c3ccccc23)CN(CC(=O)NCc2ccccc2)C1=O
InChIKey: DGSVUCDQWMCAPS-XTEPFMGCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse assessed as inhibition of electrically evoked vas-deferens contraction by MVD test
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 553.66, ALogP 2.75, HBA 5, HBD 5, PSA 140.55, QED 0.23
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](C(=O)N[C@H]1Cc2c([nH]c3ccccc23)CN(CC(=O)O)C1=O)N(C)C
InChIKey: XTEHMRJXZGIECL-UPVQGACJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in Hartley guinea pig assessed as inhibition of electrically evoked ileum contraction by GPI test
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 492.58, ALogP 2.12, HBA 5, HBD 4, PSA 125.97, QED 0.4
Compound (SMILES): CCCN1CCC(Oc2cc(Nc3nc(Nc4cccc(F)c4C(N)=O)c4cc[nH]c4n3)c(OC)cc2Cl)CC1
InChIKey: GGQTUXCKDZGJDL-UHFFFAOYSA-N
Target: Rhodopsin kinase GRK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15835
Assay: Inhibition of GRK1 (unknown origin)
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 568.05, ALogP 5.6, HBA 8, HBD 4, PSA 130.42, QED 0.19
Compound (SMILES): Cc1nc(-c2c(-c3ccc(O)cc3O)noc2C(F)(F)F)cs1
InChIKey: FYZLHMNCPBFJAV-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 342.3, ALogP 4.2, HBA 6, HBD 2, PSA 79.38, QED 0.73
Compound (SMILES): C=C[C@@H]1CN2CC[C@@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12
InChIKey: LOUPRKONTZGTKE-FQZPYLGXSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 324.42, ALogP 3.17, HBA 4, HBD 1, PSA 45.59, QED 0.88
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3cccc(F)c3C(N)=O)c3cc[nH]c3n1)N(C(=O)CN1CCN(C(C)C)CC1)CC2
InChIKey: NYPPEWQPHYILTM-UHFFFAOYSA-N
Target: Coelenterazine h 2-monooxygenase (SINGLE PROTEIN), Renilla reniformis
UniProt: P27652
Assay: GSK_PKIS: Inhibition of Sea Pansy Luciferase (Data from PubChem: AID 652015) [NIH NCATS]
Measurement: AC50 = 36587.9 nM (pChEMBL 4.440000057220459)
Descriptors: MW 601.69, ALogP 3.61, HBA 9, HBD 4, PSA 144.74, QED 0.23
Compound (SMILES): Cc1cc(C)c2c(n1)sc1c(N)ncnc12
InChIKey: JZSWBZHJDCDLHK-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 230.3, ALogP 2.44, HBA 5, HBD 1, PSA 64.69, QED 0.64
Compound (SMILES): Nc1ncnc2c1sc1ncc(-c3ccccc3)cc12
InChIKey: KOEWWBBSRQMABA-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant GST-tagged CLK1 expressed in Escherichia coli using GRSRSRSRSRSR as substrate after 30 mins
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 278.34, ALogP 3.49, HBA 5, HBD 1, PSA 64.69, QED 0.58
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2ccc(Nc3nc4ccccc4[nH]3)c3ccccc23)n1
InChIKey: GGIPEVUWPMVPNG-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 459.51, ALogP 6.15, HBA 7, HBD 3, PSA 100.64, QED 0.27
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2ccc(NC(=O)Nc3ccccc3)c3ccccc23)n1
InChIKey: GOEHHWWOYYPDII-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 462.51, ALogP 6.17, HBA 6, HBD 3, PSA 101.06, QED 0.28
Compound (SMILES): Nc1ncnc2c1sc1ncccc12
InChIKey: IMEJWFYOEAPMPR-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of human recombinant Cdc7/Dbf4 by IMAP assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 202.24, ALogP 1.82, HBA 5, HBD 1, PSA 64.69, QED 0.6
Compound (SMILES): CN(C)CCOc1ccc(-c2nc3c(ccc4ccccc43)o2)cc1
InChIKey: YLUJHHRCHJXUPR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of of PTP1B assessed as residual enzyme activity
Measurement: Ki = 25100 nM (pChEMBL 4.599999904632568)
Descriptors: MW 332.4, ALogP 4.59, HBA 4, HBD 0, PSA 38.5, QED 0.54
Compound (SMILES): c1ccc2c(c1)ccc1oc(-c3ccc(OCCN4CCCC4)cc3)nc12
InChIKey: UQBGWNZEDUUJOK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of of PTP1B assessed as residual enzyme activity in presence of Triton X-100
Measurement: Ki = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 358.44, ALogP 5.12, HBA 4, HBD 0, PSA 38.5, QED 0.5
Compound (SMILES): c1ccc2c(c1)ccc1oc(-c3ccc(OCCN4CCCCC4)cc3)nc12
InChIKey: XCSSPYSKYQIWHR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of of PTP1B assessed as residual enzyme activity in presence of Triton X-100
Measurement: Ki = 27100 nM (pChEMBL 4.570000171661377)
Descriptors: MW 372.47, ALogP 5.51, HBA 4, HBD 0, PSA 38.5, QED 0.46
Compound (SMILES): CCCCN(C)CCOc1ccc(-c2nc3c(ccc4ccccc43)o2)cc1
InChIKey: JAYNPQWBDQJHAA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of of PTP1B assessed as residual enzyme activity in presence of Triton X-100
Measurement: Ki = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 374.48, ALogP 5.76, HBA 4, HBD 0, PSA 38.5, QED 0.39
Compound (SMILES): O=C(Cc1ccc(I)cc1)N[C@H]1CCOC1=O
InChIKey: IMJUHEKUNKCNGB-JTQLQIEISA-N
Target: Transcriptional activator protein LasR (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P25084
Assay: Antagonist activity at Pseudomonas aeruginosa LasR receptor expressed in Escherichia coli in presence of 7.5 nM natural auto-inducer 3-oxo-C12-HSL
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 345.14, ALogP 1.27, HBA 3, HBD 1, PSA 55.4, QED 0.66
Compound (SMILES): O=C(Cc1ccc(C(F)(F)F)cc1)N[C@H]1CCOC1=O
InChIKey: HYPQMBQCQQDGGJ-JTQLQIEISA-N
Target: Transcriptional activator protein LasR (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P25084
Assay: Inhibition of LasR in Pseudomonas aeruginosa PAO-JP2 harboring plasI-LVAgfp incubated for 6 hrs by fluorescence method
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 287.24, ALogP 1.68, HBA 3, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2ccc(Nc3nc4ccc(C(F)(F)F)cc4[nH]3)c3ccccc23)n1
InChIKey: VIHXUAKPZPXVSW-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 527.51, ALogP 7.16, HBA 7, HBD 3, PSA 100.64, QED 0.21
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2ccc(Nc3nc4ccccc4o3)c3ccccc23)n1
InChIKey: JDNWHCLQTRJTAJ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 460.5, ALogP 6.41, HBA 8, HBD 2, PSA 97.99, QED 0.29
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2ccc(Nc3nc4ccccc4s3)c3ccccc23)n1
InChIKey: VQRJYECHVOWPDV-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 476.57, ALogP 6.88, HBA 8, HBD 2, PSA 84.85, QED 0.27
Compound (SMILES): Cc1cc2c(cc1Cl)SC(C(=O)c1ccccc1)=NS2(=O)=O
InChIKey: GJFBTZJQJXSNKB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase Y99S mutant strand transfer activity
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 351.84, ALogP 3.72, HBA 4, HBD 0, PSA 63.57, QED 0.77
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2c(C)cc(Nc3nc4ccccc4[nH]3)c3ccccc23)n1
InChIKey: JXKDTYDBDDKIPY-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 473.54, ALogP 6.45, HBA 7, HBD 3, PSA 100.64, QED 0.26
Compound (SMILES): CN(C)CCCNC(=O)CCc1ccc(S(=O)(=O)N(CC(=O)N/N=C2\C(=O)Nc3ccccc32)c2ccc(Cl)cc2)cc1
InChIKey: BUKWNCANUKACAQ-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Inhibitory activity against human Oxytocin induced intracellular Calcium mobilization in human Oxytocin receptor transfected HEK293-EBNA cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 625.15, ALogP 3.01, HBA 7, HBD 3, PSA 140.28, QED 0.2
Compound (SMILES): Cc1cc2c(cc1Cl)SC(C(=O)c1ccc(Cl)cc1)=NS2(=O)=O
InChIKey: KISWKCXTNCXILQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase Y99S mutant strand transfer activity
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 386.28, ALogP 4.38, HBA 4, HBD 0, PSA 63.57, QED 0.72
Compound (SMILES): CN(C)CCCOc1ccc(-c2nc3c(ccc4ccccc43)o2)cc1
InChIKey: DAJBZURMACAGTL-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of of PTP1B assessed as residual enzyme activity in presence of Triton X-100
Measurement: Ki = 36300 nM (pChEMBL 4.440000057220459)
Descriptors: MW 346.43, ALogP 4.98, HBA 4, HBD 0, PSA 38.5, QED 0.46
Compound (SMILES): CCN(CC)CCCOc1ccc(-c2nc3c(ccc4ccccc43)o2)cc1
InChIKey: DLJQPWBVDBULKI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of of PTP1B assessed as residual enzyme activity in presence of Triton X-100
Measurement: Ki = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 374.48, ALogP 5.76, HBA 4, HBD 0, PSA 38.5, QED 0.37
Compound (SMILES): COc1ccc(N(Cc2ccc(-c3ccccc3C)cn2)S(=O)(=O)c2cn(C)c(C)n2)cn1
InChIKey: GNURBBYUBWBREM-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of 3H-oxytocin from human recombinant oxytocin receptor expressed in CHO cells by filtration binding assay
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 463.56, ALogP 3.9, HBA 7, HBD 0, PSA 90.21, QED 0.41
Compound (SMILES): Cc1cc(Cl)cc2c1S(=O)(=O)N=C(C(=O)c1ccc3ccccc3c1)S2
InChIKey: GTCHDDIKOTUWIQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase Y99S mutant strand transfer activity
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 401.9, ALogP 4.88, HBA 4, HBD 0, PSA 63.57, QED 0.57
Compound (SMILES): O=C(C1=NS(=O)(=O)c2ccc(Cl)cc2S1)c1ccc(Cl)cc1
InChIKey: UIOWAMBHSUSHIQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase Y99S mutant strand transfer activity
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 372.25, ALogP 4.07, HBA 4, HBD 0, PSA 63.57, QED 0.75
Compound (SMILES): O=C(C1=NS(=O)(=O)c2ccc(Cl)cc2S1)c1ccc(Cl)c(Cl)c1
InChIKey: BLWVFDOGVHTGIX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase H114A mutant 3'-end processing activity
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 406.7, ALogP 4.72, HBA 4, HBD 0, PSA 63.57, QED 0.68
Compound (SMILES): O=C(C1=NS(=O)(=O)c2ccc(Cl)cc2S1)c1ccc2ccccc2c1
InChIKey: SYLBPRPLMKKTLJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase Y99S mutant strand transfer activity
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 387.87, ALogP 4.57, HBA 4, HBD 0, PSA 63.57, QED 0.6
Compound (SMILES): Cc1cc2c(cc1Cl)SC(C(=O)c1ccccc1)NS2(=O)=O
InChIKey: SKNLYQOSTABMNF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase Y99S mutant strand transfer activity
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 353.85, ALogP 3.24, HBA 4, HBD 1, PSA 63.24, QED 0.84
Compound (SMILES): Cc1cc2c(cc1Cl)SC(C(=O)c1ccc(Cl)cc1)NS2(=O)=O
InChIKey: XCFXWUWIGFYESU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase Y99S mutant strand transfer activity
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 388.3, ALogP 3.89, HBA 4, HBD 1, PSA 63.24, QED 0.79
Compound (SMILES): COc1cc(N2CCN(C(C)C)CC2)ccc1Nc1nc(Nc2cccc3ncccc23)c2cc[nH]c2n1
InChIKey: PEPOAPKYASCEKL-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R phosphorylation by cellular assay
Measurement: IC50 = 2534 nM (pChEMBL 5.599999904632568)
Descriptors: MW 508.63, ALogP 5.53, HBA 8, HBD 3, PSA 94.23, QED 0.26
Compound (SMILES): C=Cc1occc1[C@@H]1C[C@]2(C)[C@H]3C(=O)[C@@H](OC(C)=O)C[C@@H](C(=O)OC)[C@]3(C)CC[C@H]2C(=O)O1
InChIKey: XNVZMIQGQHRIQL-OKIGDJELSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Binding affinity to mouse DOPR expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 458.51, ALogP 3.64, HBA 8, HBD 0, PSA 109.11, QED 0.5
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](c3ccoc3)C[C@]21C
InChIKey: OBSYBRPAKCASQB-KWMFLVSKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Binding affinity to mouse DOPR expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 432.47, ALogP 3, HBA 8, HBD 0, PSA 109.11, QED 0.53
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C(=O)O)C[C@]21C
InChIKey: YXEJHRMHRUGJGC-JCFRPGQJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Binding affinity to mouse DOPR expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 410.42, ALogP 1.12, HBA 8, HBD 1, PSA 133.27, QED 0.54
Compound (SMILES): O=C(Nc1ccncc1)c1cc([N+](=O)[O-])ccc1Cl
InChIKey: FRPJSHKMZHWJBE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Antagonist activity at human PPARdelta assessed as effect on TIPP-703-induced activity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 277.67, ALogP 2.9, HBA 4, HBD 1, PSA 85.13, QED 0.69
Compound (SMILES): CCCC(=O)c1cc2c(cn1)[nH]c1ccccc12
InChIKey: QIZPCEVRKTWHIE-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Binding affinity to human recombinant GABAA alpha5 receptor assessed as inhibition constant incubated for 1 hrs by liquid scintillation counting analysis
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 238.29, ALogP 3.7, HBA 2, HBD 1, PSA 45.75, QED 0.71