lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC[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: TYRZXHSNFSEFIW-CEFSSPBYSA-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 410.46, ALogP 1.68, HBA 8, HBD 0, PSA 105.2, QED 0.51
Compound (SMILES): CCOC[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: CQXGRDFAMBLQBY-VOVNARLJSA-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 424.49, ALogP 2.07, HBA 8, HBD 0, PSA 105.2, QED 0.49
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: 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 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: 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 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 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human melatonin MT2 receptor expressed in CHO cells
Measurement: Ki = 65.2 nM (pChEMBL 7.190000057220459)
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 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
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), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]ZM241385 from rat adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
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: 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 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: 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 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: 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 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: 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 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 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cells
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
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 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cells
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
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 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cells
Measurement: Ki = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 377.49, ALogP 3.81, HBA 3, HBD 2, PSA 57.36, QED 0.66
Compound (SMILES): COc1ccc2c(c1)CCN2Cc1[nH]c2ccc(OC)cc2c1CCNC(C)=O
InChIKey: QJOOZVDDOHEAGR-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 = 7.1 nM (pChEMBL 8.149999618530273)
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: 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 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 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
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 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cells
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
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 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cells
Measurement: Ki = 26.5 nM (pChEMBL 7.579999923706055)
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 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cells
Measurement: Ki = 118 nM (pChEMBL 6.929999828338623)
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: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMet
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: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of Ret
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: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMet
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: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMet
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 catalytic domain by stopped flow CO2 hydrase assay
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHO cells assessed as inhibition of CGS-21680-induced cAMP production
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
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 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5HT from 5HT2B receptor expressed in HEK293 cells
Measurement: Ki = 154.88 nM (pChEMBL 6.809999942779541)
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 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5HT from 5HT2B receptor expressed in HEK293 cells
Measurement: Ki = 30.2 nM (pChEMBL 7.519999980926514)
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 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5HT from 5HT2B receptor expressed in HEK293 cells
Measurement: Ki = 97.72 nM (pChEMBL 7.010000228881836)
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: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
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 HIV1 recombinant free reverse transcriptase K103N mutant expressed in Escherichia coli BL21
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
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: 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): 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-dNTP ternary complex
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
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: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibition of human 5HT1A receptor
Measurement: IC50 = 1142 nM (pChEMBL 5.940000057220459)
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: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Agonist activity at human MrgX1 receptor expressed in HEK293 cells assessed as intracellular calcium mobilization by FLIPR assay
Measurement: EC50 = 23.99 nM (pChEMBL 7.619999885559082)
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: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Agonist activity at human MrgX1 receptor expressed in HEK293 cells assessed as intracellular calcium mobilization by FLIPR assay
Measurement: EC50 = 52.48 nM (pChEMBL 7.28000020980835)
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 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition of human 5HT2C receptor
Measurement: IC50 = 1127 nM (pChEMBL 5.949999809265137)
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 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition of human 5HT2C 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: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor expressed in HEK293 cells
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 510.6, ALogP 3.33, HBA 8, HBD 2, PSA 101.38, QED 0.39
Compound (SMILES): Cc1c(Cn2ncc(N3CCNCC3)cc2=O)cccc1NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: MAQUYJAFLAKYAE-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Agonist activity at human MrgX1 receptor expressed in HEK293 cells assessed as intracellular calcium mobilization by FLIPR assay
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of esterase activity of human carbonic anhydrase 2 by spectrophotometry
Measurement: IC50 = 14290 nM (pChEMBL 4.840000152587891)
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: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP9 catalytic domain (Phe107 to Pro449 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 = 11500 nM (pChEMBL 4.940000057220459)
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: 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 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: 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 = 398.1 nM (pChEMBL 6.400000095367432)
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: 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 > 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=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 Sprague-Dawley rat leydig cells at 100 uM
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
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: 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 = 56234.1 nM (pChEMBL 4.25)
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: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 309.37, ALogP 3.14, HBA 6, HBD 1, PSA 64.86, QED 0.8
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 testis microsomes
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor transfected in CFO-K1 cells after 30 mins by liquid scintillation spectrometry
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
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), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 transfected in CHOP cells
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
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 PARP16 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5Y8
Assay: Inhibition of N-terminal His-tagged human ARTD15 (1 to 280 residues) expressed in Escherichia coli Rosetta2 (DE3) after 24 hrs in presence of NAD+
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
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 human IGF1R phosphorylation expressed in HEK293 cells by DELFIA
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 518.6, ALogP 4.22, HBA 8, HBD 4, PSA 124.43, QED 0.27
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3ccsc3C(N)=O)c3cc[nH]c3n1)N(C(=O)CN(C)C)CCC2(C)C
InChIKey: YNSCKPCDFIDINW-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 548.67, ALogP 4.19, HBA 9, HBD 4, PSA 141.5, 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: Tyrosine-protein kinase FRK (SINGLE PROTEIN), Homo sapiens
UniProt: P42685
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FRK
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
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: SRSF protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78362
Assay: Binding constant for SRPK2 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
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: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human PKCalpha 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): COc1cc(N2CCN(C(C)C)CC2)ccc1Nc1nc(Nc2ccc(F)cc2C(N)=O)c2cc[nH]c2n1
InChIKey: IBROMPXLFSIBRF-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: GSK_PKIS: Inhibition of Firefly Luciferase (Data from PubChem: AID 652016) [NIH NCATS]
Measurement: AC50 = 25902.3 nM (pChEMBL 4.590000152587891)
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 H114A mutant 3'-end processing activity
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
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 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Activity at human RARbeta 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 = 0.3 nM (pChEMBL 9.520000457763672)
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-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components 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: Inhibition of FITC-geldanamycin binding to HSP90alpha (unknown origin) after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 65.7 nM (pChEMBL 7.179999828338623)
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: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 2.69 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: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Antagonist activity at delta opioid receptor in mouse assessed as effect on electrically evoked vas-deferens contraction by MVD test
Measurement: Kd = 63.1 nM (pChEMBL 7.199999809265137)
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](C(=O)N[C@H]1Cc2c([nH]c3ccccc23)CN(CC(=O)O)C1=O)N(C)C
InChIKey: XTEHMRJXZGIECL-UPVQGACJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Antagonist activity at delta opioid receptor in mouse assessed as effect on electrically evoked vas-deferens contraction by MVD test
Measurement: Kd = 5.012 nM (pChEMBL 8.300000190734863)
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: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-1R
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 568.05, ALogP 5.6, HBA 8, HBD 4, PSA 130.42, QED 0.19
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 Inhibitors and Substrates 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): Cc1cc(C)c2c(n1)sc1c(N)ncnc12
InChIKey: JZSWBZHJDCDLHK-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 > 1258.93 nM (pChEMBL 5.900000095367432)
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: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B
Measurement: IC50 = 10 nM (pChEMBL 8)
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: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
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: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 202.24, ALogP 1.82, HBA 5, HBD 1, PSA 64.69, QED 0.6
Compound (SMILES): O=C(Cc1ccc(I)cc1)N[C@H]1CCOC1=O
InChIKey: IMJUHEKUNKCNGB-JTQLQIEISA-N
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Aliivibrio fischeri
UniProt: P12746
Assay: Antagonist activity at Aliivibrio fischeri ES114 LuxR after 4 to 8 hrs by luminescence method
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 345.14, ALogP 1.27, HBA 3, HBD 1, PSA 55.4, QED 0.66
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2ccc(Nc3nc4ccc(C(F)(F)F)cc4[nH]3)c3ccccc23)n1
InChIKey: VIHXUAKPZPXVSW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
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: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
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: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
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 H114A mutant 3'-end processing activity
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
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: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2 autophosphorylation in human Ea.hy926 cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
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: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]vasopressin from vasopressin V1a receptor in human liver tissue
Measurement: Ki = 0.65 nM (pChEMBL 9.1899995803833)
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 H114A mutant 3'-end processing activity
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 386.28, ALogP 4.38, HBA 4, HBD 0, PSA 63.57, QED 0.72
Compound (SMILES): COc1ccc(N(Cc2ccc(-c3ccccc3C)cn2)S(=O)(=O)c2cn(C)c(C)n2)cn1
InChIKey: GNURBBYUBWBREM-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity to vasopressin V1a receptor by filtration assay
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
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 H114A mutant 3'-end processing activity
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
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 H114A mutant 3'-end processing 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 strand transfer 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 H114A mutant 3'-end processing activity
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
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 H114A mutant 3'-end processing activity
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
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 H114A mutant 3'-end processing activity
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 388.3, ALogP 3.89, HBA 4, HBD 1, PSA 63.24, QED 0.79
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by luminescence assay
Measurement: EC50 = 0.96 nM (pChEMBL 9.020000457763672)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human recombinant kappa opioid receptor expressed in CHO cells assessed as [35S]GTP-gamma-S binding after 3 hrs by liquid scintillation counting
Measurement: EC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 432.47, ALogP 3, HBA 8, HBD 0, PSA 109.11, QED 0.53
Compound (SMILES): O=C(Nc1ccncc1)c1cc([N+](=O)[O-])ccc1Cl
InChIKey: FRPJSHKMZHWJBE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at human PPARgamma receptor expressed in Saccharomyces cerevisiae AH109 co-transfected with mouse CBP assessed as inhibition of rosiglitazone-induced LBD-CBP interaction by alpha-galactosidase based yeast two hybrid assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
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-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16445
Assay: Binding affinity to human recombinant GABAA alpha6 receptor assessed as inhibition constant incubated for 1 hrs by liquid scintillation counting analysis
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 238.29, ALogP 3.7, HBA 2, HBD 1, PSA 45.75, QED 0.71
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human recombinant kappa opioid receptor expressed in CHO cells assessed as [35S]GTP-gamma-S binding after 3 hrs by liquid scintillation counting
Measurement: EC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 476.55, ALogP 2.98, HBA 9, HBD 0, PSA 113.04, QED 0.37
Compound (SMILES): COC[C@H]1CCCN1c1cc(NC(C)=O)nc(-n2nc(C)cc2C)n1
InChIKey: FGADYIBOWLXZLA-CQSZACIVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 344.42, ALogP 1.85, HBA 7, HBD 1, PSA 85.17, QED 0.89
Compound (SMILES): Cl.N[C@@H](CCCCN/C=C1\C(=O)Nc2ccc(Br)cc21)C(=O)O
InChIKey: YAIUGUGPACLJLY-FNDPATMQSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of Ret
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: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
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: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of Ret
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: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of Ret
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 15 (SINGLE PROTEIN), Mus musculus
UniProt: Q99N23
Assay: Inhibition of mouse recombinant carbonic anhydrase 15 by stopped flow CO2 hydrase assay
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
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: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
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 A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]ZM241685 from rat adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
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 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from 5HT2C receptor expressed in HEK293 cells
Measurement: Ki = 30.2 nM (pChEMBL 7.519999980926514)
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 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from 5HT2C receptor expressed in HEK293 cells
Measurement: Ki = 3.89 nM (pChEMBL 8.40999984741211)
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 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from 5HT2C receptor expressed in HEK293 cells
Measurement: Ki = 302 nM (pChEMBL 6.519999980926514)
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: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 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 HIV1 recombinant reverse transcriptase K103N mutant-DNA binary complex expressed in Escherichia coli BL21
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 442.53, ALogP 5.41, HBA 4, HBD 1, PSA 54.98, QED 0.39
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 HIV1 recombinant free reverse transcriptase K103N mutant expressed in Escherichia coli BL21
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
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)c3c(Cl)nc4sccn34)ccc2C1
InChIKey: SLAAJLIHBBZSNF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5HT from 5HT2B receptor expressed in HEK293 cells
Measurement: Ki = 912.01 nM (pChEMBL 6.039999961853027)
Descriptors: MW 510.6, ALogP 3.33, HBA 8, HBD 2, PSA 101.38, QED 0.39
Compound (SMILES): O=[N+]([O-])c1ccc(-c2nc3ccccc3s2)cc1
InChIKey: KEJBDGQLLLLBGE-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 catalytic domain (Tyr104 to Asn274 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 = 7500 nM (pChEMBL 5.119999885559082)
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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
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: COP9 signalosome complex subunit 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92905
Assay: Inhibition of CSN5 (unknown origin)
Measurement: IC50 = 6160 nM (pChEMBL 5.210000038146973)
Descriptors: MW 228.3, ALogP 1.57, HBA 5, HBD 1, PSA 51.1, QED 0.75