lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=C(NCCCCc1ccccc1)NC(=O)c1ccc(Cl)cc1
InChIKey: OMWCMLUPDMDENE-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of sodium channel blockade in CHO cells expressing neuronal mammalian type IIA (CNaIIA) sodium channel
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 329.83, ALogP 3.62, HBA 2, HBD 3, PSA 64.98, QED 0.43
Compound (SMILES): Cc1ccccc1C(=O)NC(=N)NCCCCc1ccccc1
InChIKey: ARBHZAIGPOZDTK-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of sodium channel blockade in CHO cells expressing neuronal mammalian type IIA (CNaIIA) sodium channel
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 309.41, ALogP 3.27, HBA 2, HBD 3, PSA 64.98, QED 0.44
Compound (SMILES): CCN(CC)C(=O)n1oc(=O)c(C(C)C)c1C
InChIKey: GVAVCKQEKDSVRF-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of human recombinant hormone sensitive lipase (HSL)
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 240.3, ALogP 2.18, HBA 4, HBD 0, PSA 55.45, QED 0.81
Compound (SMILES): CCCN(c1nc(-c2ccc(Cl)cc2Cl)n(CC)n1)C(C1CC1)C1CC1
InChIKey: IEZMGDHWPPAZMB-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I]o-CRF binding to human Corticotropin releasing factor receptor 1 expressed in CHO cells.
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 393.36, ALogP 5.68, HBA 4, HBD 0, PSA 33.95, QED 0.58
Compound (SMILES): Cc1cc2c(cc1C(C)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: XJSNHTMGLPUJFA-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Ability to activate gene expression at Retinoic acid receptor RXR-alpha was evaluated in a cotransfection assay.
Measurement: EC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 350.5, ALogP 6.19, HBA 1, HBD 1, PSA 37.3, QED 0.72
Compound (SMILES): Cc1c(CC(C)C)c(=O)on1C(=O)N1CCC(c2ccccc2)CC1
InChIKey: RXLKHXHQPCQNHH-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of human recombinant hormone sensitive lipase (HSL)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 342.44, ALogP 3.8, HBA 4, HBD 0, PSA 55.45, QED 0.85
Compound (SMILES): C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)C(C)C2(C)C
InChIKey: KNVNYVWRFXGLRO-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Ability to activate gene expression at Retinoic acid receptor RXR-alpha was evaluated in a cotransfection assay.
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 348.49, ALogP 5.96, HBA 1, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): N=C(NCCCCc1ccccc1)NC(=O)c1ccc(Cl)c(Cl)c1
InChIKey: HXRGKALAMOSVRR-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of sodium channel blockade in CHO cells expressing neuronal mammalian type IIA (CNaIIA) sodium channel
Measurement: IC50 = 7110 nM (pChEMBL 5.150000095367432)
Descriptors: MW 364.28, ALogP 4.27, HBA 2, HBD 3, PSA 64.98, QED 0.41
Compound (SMILES): O=C(C[C@H]1NCCC[C@@H]1O)Cn1cnc2ccccc2c1=O
InChIKey: FWVHWDSCPKXMDB-CABCVRRESA-N
Target: Proline--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I5R7
Assay: Inhibition of Plasmodium falciparum 3D7 Prolyl-tRNA synthetase
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 301.35, ALogP 0.47, HBA 6, HBD 2, PSA 84.22, QED 0.86
Compound (SMILES): O=C(CN(N1CCC(O)(c2ccccc2)CC1)N1CCC(O)(c2ccccc2)CC1)N1CCN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1c1ccccc1
InChIKey: WQYYTVLHSUMYKN-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity in membrane preparations containing recombinant human Tachykinin receptor 1 in CHO cells by using [3H]-Sar SP as the radioligand.
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 795.87, ALogP 7.21, HBA 7, HBD 2, PSA 73.73, QED 0.17
Compound (SMILES): Cc1cc(C)cc(C(=O)N2CCN(C(=O)CNC3CCN(Cc4ccccc4)CC3)[C@@H](c3ccc(Cl)c(Cl)c3)C2)c1
InChIKey: MUQJKGMXKAWCJF-WJOKGBTCSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity in membrane preparations containing recombinant human Tachykinin receptor 1 in CHO cells by using [3H]-Sar SP as the radioligand.
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 593.6, ALogP 5.89, HBA 4, HBD 1, PSA 55.89, QED 0.37
Compound (SMILES): O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(C(=O)CNC2CCN(Cc3ccccc3)CC2)[C@H](c2ccc(Cl)c(Cl)c2)C1
InChIKey: WSYQSMJFBSIBRN-LJAQVGFWSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity in membrane preparations containing recombinant human Tachykinin receptor 1 in CHO cells by using [3H]-Sar SP as the radioligand.
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 701.54, ALogP 7.31, HBA 4, HBD 1, PSA 55.89, QED 0.26
Compound (SMILES): CC(CN)c1cnc[nH]1
InChIKey: UTXDPIGHIUIJIS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of the forskolin-stimulated cAMP production in SK-N-MC cells expressing human Histamine H3 receptor
Measurement: EC50 = 0.123 nM (pChEMBL 9.90999984741211)
Descriptors: MW 125.17, ALogP 0.47, HBA 2, HBD 2, PSA 54.7, QED 0.6
Compound (SMILES): CCO/N=C(\c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3ccc[n+]([O-])c3C)CC2)CC1
InChIKey: UZWDISBQLUFQNF-XLVZBRSZSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: P51682
Assay: Inhibition of RANTES binding to Chemokine receptor type 5 receptor from NIH 3T3 cells
Measurement: Ki > 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 543.51, ALogP 4.54, HBA 5, HBD 0, PSA 72.08, QED 0.23
Compound (SMILES): CCO/N=C(\c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3ccc[n+]([O-])c3)CC2)CC1
InChIKey: ZUXIXEZANWTFBW-ZZIIXHQDSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: P51682
Assay: Inhibition of RANTES binding to Chemokine receptor type 5 receptor from NIH 3T3 cells
Measurement: Ki > 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 529.48, ALogP 4.23, HBA 5, HBD 0, PSA 72.08, QED 0.24
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N(C)CC(N)=O
InChIKey: BKBIOZMPPUYSAD-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of human recombinant hormone sensitive lipase (HSL)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 255.27, ALogP 0.26, HBA 5, HBD 1, PSA 98.54, QED 0.84
Compound (SMILES): N=C(N)NCCCCNC(=O)C1CC[C@H]2CN(C(=O)CCc3ccccc3)CC(=O)N12
InChIKey: CBQAYBBYWCCJQH-ZENAZSQFSA-N
Target: Prothrombin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18292
Assay: In vitro ability to inhibit the amidolytic activity of thrombin
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 428.54, ALogP 0.2, HBA 4, HBD 4, PSA 131.62, QED 0.25
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N(C)c1ccccc1
InChIKey: TVBKICBPMURFCU-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of human recombinant hormone sensitive lipase (HSL)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 274.32, ALogP 2.98, HBA 4, HBD 0, PSA 55.45, QED 0.85
Compound (SMILES): CO/N=C(\c1ccc(S(C)(=O)=O)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)cc[n+]([O-])c3C)CC2)CC1
InChIKey: VPBHREZHCLGHFW-PBBVDAKRSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: P51682
Assay: Inhibition of RANTES binding to Chemokine receptor type 5 receptor from NIH 3T3 cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 542.7, ALogP 3.1, HBA 7, HBD 0, PSA 106.22, QED 0.24
Compound (SMILES): Cc1ccc(C(=O)NC(=N)Nc2ccc(C(C)(C)C)cc2)cc1
InChIKey: ADVFDEDGWRJDRN-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of sodium channel blockade in CHO cells expressing neuronal mammalian type IIA (CNaIIA) sodium channel
Measurement: IC50 > 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 309.41, ALogP 4.07, HBA 2, HBD 3, PSA 64.98, QED 0.58
Compound (SMILES): Cc1cc(C)cc(C(=O)N2CCN(C(=O)CNC3CCN(C(=O)[C@H](N)Cc4ccccc4)CC3)[C@H](c3ccc(Cl)c(Cl)c3)C2)c1
InChIKey: NOGCECXKCJDXDN-ZWXJPIIXSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity in membrane preparations containing recombinant human Tachykinin receptor 1 in CHO cells by using [3H]-Sar SP as the radioligand.
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 650.65, ALogP 4.79, HBA 5, HBD 2, PSA 98.98, QED 0.37
Compound (SMILES): Cc1cc(C)cc(C(=O)N2CCN(C(=O)CNC3CCN(C(=O)[C@@H](N)c4ccccc4)CC3)[C@H](c3ccc(Cl)c(Cl)c3)C2)c1
InChIKey: AKWFEANKAWGNIH-CDZUIXILSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity in membrane preparations containing recombinant human Tachykinin receptor 1 in CHO cells by using [3H]-Sar SP as the radioligand.
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 636.62, ALogP 4.92, HBA 5, HBD 2, PSA 98.98, QED 0.38
Compound (SMILES): CO/N=C(\c1ccc(OC(F)(F)F)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)cc[n+]([O-])c3C)CC2)CC1
InChIKey: YQCLAYRIYWYIKH-WGPBWIAQSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: P51682
Assay: Inhibition of RANTES binding to Chemokine receptor type 5 receptor from NIH 3T3 cells
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 548.61, ALogP 4.59, HBA 6, HBD 0, PSA 81.31, QED 0.23
Compound (SMILES): CCO/N=C(\c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)ccc[n+]3[O-])CC2)CC1
InChIKey: HSAKOKPUPOVOFH-RMLRFSFXSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: P51682
Assay: Inhibition of RANTES binding to Chemokine receptor type 5 receptor from NIH 3T3 cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 543.51, ALogP 4.54, HBA 5, HBD 0, PSA 72.08, QED 0.23
Compound (SMILES): CSc1ccc(C(CN2CCCC2)N(C)C(=O)Cc2ccc(Cl)c(Cl)c2)cc1
InChIKey: BHKMFILYWFYRAV-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against opioid receptor kappa in guinea pig brain membrane using [3H]bremazocine as the radioligand
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 437.44, ALogP 5.55, HBA 3, HBD 0, PSA 23.55, QED 0.53
Compound (SMILES): Cc1c(C(C)(C)C)c(=O)on1C(=O)N1CCCCC1
InChIKey: PTCNHKVZXHGICF-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of human recombinant hormone sensitive lipase (HSL)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 266.34, ALogP 2.5, HBA 4, HBD 0, PSA 55.45, QED 0.72
Compound (SMILES): CCO/N=C(\c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)cc(C)nc3O)CC2)CC1
InChIKey: NSNVDTQEDMRJDI-QCKNELIISA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: P51682
Assay: Inhibition of RANTES binding to Chemokine receptor type 5 receptor from NIH 3T3 cells
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 557.53, ALogP 5.31, HBA 6, HBD 1, PSA 78.26, QED 0.38
Compound (SMILES): CCO/N=C(\c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3cccnc3)CC2)CC1
InChIKey: OXWJECATMBDYIK-RMLRFSFXSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: P51682
Assay: Inhibition of RANTES binding to Chemokine receptor type 5 receptor from NIH 3T3 cells
Measurement: Ki > 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 513.48, ALogP 4.99, HBA 5, HBD 0, PSA 58.03, QED 0.4
Compound (SMILES): CCC1COC(N)=N1
InChIKey: JTEWXLMHFCOPAX-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of inducible nitric oxide synthase (iNOS) in mice
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 114.15, ALogP 0.11, HBA 3, HBD 1, PSA 47.61, QED 0.53
Compound (SMILES): CCCCC(c1cc(F)cc(F)c1)N1CC[C@H]1[C@H](N)c1cccc(Cl)c1
InChIKey: MIVIAMQRVRLGHV-GJGLBJJNSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity at human ORL1 receptor was determined by using [125I]nociceptin radioligand in Chinese hamster ovary (CHO) cell membranes at a concentration of 23 pM
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 378.89, ALogP 5.62, HBA 2, HBD 1, PSA 29.26, QED 0.68
Compound (SMILES): CCCCC(c1cc(F)cc(F)c1)N1CC[C@H]1[C@@H](N)c1cccc(Cl)c1
InChIKey: MIVIAMQRVRLGHV-AKQSQHNNSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity at human ORL1 receptor was determined by using [125I]nociceptin radioligand in Chinese hamster ovary (CHO) cell membranes at a concentration of 23 pM
Measurement: Ki = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 378.89, ALogP 5.62, HBA 2, HBD 1, PSA 29.26, QED 0.68
Compound (SMILES): N=C(NCCCCc1ccccc1)NC(=O)c1c(Cl)cccc1Cl
InChIKey: JWJQGUNULCBYAL-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of sodium channel blockade in CHO cells expressing neuronal mammalian type IIA (CNaIIA) sodium channel
Measurement: IC50 = 5030 nM (pChEMBL 5.300000190734863)
Descriptors: MW 364.28, ALogP 4.27, HBA 2, HBD 3, PSA 64.98, QED 0.41
Compound (SMILES): N=C(NCCCCc1ccccc1)NC(=O)c1cccc(Cl)c1Cl
InChIKey: QJPNEKGCTCGWHZ-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of sodium channel blockade in CHO cells expressing neuronal mammalian type IIA (CNaIIA) sodium channel
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 364.28, ALogP 4.27, HBA 2, HBD 3, PSA 64.98, QED 0.41
Compound (SMILES): Cc1cccc(Cl)c1Nc1nc2cc(N3CCNCC3)ccc2n2cncc12
InChIKey: JOFVPPUTQXWTRV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: 50% inhibition of the phosphorylation of an exogenous substrate by human Lck enzyme.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 392.89, ALogP 4, HBA 6, HBD 2, PSA 57.49, QED 0.55
Compound (SMILES): Cc1cccc(Cl)c1Nc1nc2cc(N3CC(C)NC(C)C3)ccc2n2cncc12
InChIKey: RRMQEBPBEMVAOL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: 50% inhibition of the phosphorylation of an exogenous substrate by human Lck enzyme.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 420.95, ALogP 4.77, HBA 6, HBD 2, PSA 57.49, QED 0.5
Compound (SMILES): COc1cc2nc(Nc3c(C)cccc3Cl)c3cncn3c2cc1N1CC(C)NC(C)C1
InChIKey: RCLJLDGDCZJFSA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: 50% inhibition of the phosphorylation of an exogenous substrate by human Lck enzyme.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 450.97, ALogP 4.78, HBA 7, HBD 2, PSA 66.72, QED 0.47
Compound (SMILES): Cc1cc2c(cc1C1(c3ccc(C(=O)O)cc3)CO1)C(C)(C)CCC2(C)C
InChIKey: DAUWSBRWCVRVRP-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Ability to activate gene expression at Retinoic acid receptor RXR-alpha was evaluated in a cotransfection assay.
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 364.49, ALogP 5.32, HBA 2, HBD 1, PSA 49.83, QED 0.75
Compound (SMILES): Cc1cc2c(cc1C1(c3ccc(C(=O)O)cc3)CC1)C(C)(C)CCC2(C)C
InChIKey: IQIDRTFMVGFIEL-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Ability to activate gene expression at Retinoic acid receptor RXR-alpha was evaluated in a cotransfection assay.
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 362.51, ALogP 6.12, HBA 1, HBD 1, PSA 37.3, QED 0.71
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N(C)c1ccc(Cl)cc1
InChIKey: ARCDQGFDKPSFGX-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of human recombinant hormone sensitive lipase (HSL)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 308.76, ALogP 3.63, HBA 4, HBD 0, PSA 55.45, QED 0.85
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N(C)c1ccccn1
InChIKey: RPKPFTTVMWHLFV-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of human recombinant hormone sensitive lipase (HSL)
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 275.31, ALogP 2.37, HBA 5, HBD 0, PSA 68.34, QED 0.84
Compound (SMILES): Cc1ccc(C(=O)NC(=N)N(C)Sc2cccc(C)c2)cc1
InChIKey: IBAOZIZXCVMXKY-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of sodium channel blockade in CHO cells expressing neuronal mammalian type IIA (CNaIIA) sodium channel
Measurement: IC50 = 5440 nM (pChEMBL 5.260000228881836)
Descriptors: MW 313.43, ALogP 3.61, HBA 3, HBD 2, PSA 56.19, QED 0.52
Compound (SMILES): Cc1ccc(C(=O)NC(=N)NCCCc2ccccc2)cc1
InChIKey: ZRPKAFVKHPVXSB-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of sodium channel blockade in CHO cells expressing neuronal mammalian type IIA (CNaIIA) sodium channel
Measurement: IC50 = 6030 nM (pChEMBL 5.21999979019165)
Descriptors: MW 295.39, ALogP 2.88, HBA 2, HBD 3, PSA 64.98, QED 0.45
Compound (SMILES): NC[C@H]1CC[C@@H](c2c[nH]cn2)O1
InChIKey: KWWHIDCVULQSFZ-SVRRBLITSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of the forskolin-stimulated cAMP production in SK-N-MC cells expressing human Histamine H3 receptor
Measurement: EC50 = 812.83 nM (pChEMBL 6.090000152587891)
Descriptors: MW 167.21, ALogP 0.59, HBA 3, HBD 2, PSA 63.93, QED 0.68
Compound (SMILES): Cc1cc(C(=O)C[N+](C)(C)CCCN2c3ccccc3Sc3ccc(Cl)cc32)ccc1Cl
InChIKey: SWWZIOLAAJNULB-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against Trypanosoma cruzi trypanothione reductase
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 486.49, ALogP 7.25, HBA 3, HBD 0, PSA 20.31, QED 0.26
Compound (SMILES): C[N+](C)(CCCN1c2ccccc2Sc2ccc(Cl)cc21)Cc1c(F)c(F)c(F)c(F)c1F
InChIKey: MXZQGLMNGTXBHA-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against Trypanosoma cruzi trypanothione reductase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 499.96, ALogP 7.3, HBA 2, HBD 0, PSA 3.24, QED 0.15
Compound (SMILES): N[C@H]1CC[C@H](CNC(=O)C2CC[C@H]3CN(S(=O)(=O)Cc4ccccc4)CC(=O)N23)CC1
InChIKey: DPGCELIZFJGYEU-SWYNNERLSA-N
Target: Prothrombin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18292
Assay: In vitro ability to inhibit the amidolytic activity of thrombin
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 448.59, ALogP 0.83, HBA 5, HBD 2, PSA 112.81, QED 0.67
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)n1ccc2ccccc21
InChIKey: RYLVPOKWSPFSSA-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of human recombinant hormone sensitive lipase (HSL)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 284.31, ALogP 3.34, HBA 5, HBD 0, PSA 57.14, QED 0.69
Compound (SMILES): Cc1c(C2CCSCC2)c(=O)on1C(=O)N1CCCCC1
InChIKey: KCYFLJKTHYSCMI-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of human recombinant hormone sensitive lipase (HSL)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 310.42, ALogP 2.81, HBA 5, HBD 0, PSA 55.45, QED 0.8
Compound (SMILES): Cc1c(C2CCS(=O)(=O)CC2)c(=O)on1C(=O)N1CCCCC1
InChIKey: PFIBRNHUERFOJS-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of human recombinant hormone sensitive lipase (HSL)
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 342.42, ALogP 1.5, HBA 6, HBD 0, PSA 89.59, QED 0.77
Compound (SMILES): COc1ccc(C(CN2CCCC2)N(C)C(=O)Cc2ccc(Cl)c(Cl)c2)cc1OC
InChIKey: HZSSKRJMKPSXDC-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against opioid receptor kappa in guinea pig brain membrane using [3H]bremazocine as the radioligand
Measurement: IC50 = 32.8 nM (pChEMBL 7.480000019073486)
Descriptors: MW 451.39, ALogP 4.85, HBA 4, HBD 0, PSA 42.01, QED 0.58
Compound (SMILES): COc1ccc(C(CN2CCCC2)N(C)C(=O)Cc2ccc(Cl)c(Cl)c2)c(OC)c1
InChIKey: MIEABZLLQOLZQW-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against opioid receptor kappa in guinea pig brain membrane using [3H]bremazocine as the radioligand
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 451.39, ALogP 4.85, HBA 4, HBD 0, PSA 42.01, QED 0.58
Compound (SMILES): Cc1c(C2CCCC2)c(=O)on1C(=O)N1CCCCC1
InChIKey: VKRWBZVDKHZBNR-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of human recombinant hormone sensitive lipase (HSL)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 278.35, ALogP 2.86, HBA 4, HBD 0, PSA 55.45, QED 0.79
Compound (SMILES): CCO/N=C(\c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)cc(O)nc3C)CC2)CC1
InChIKey: XXBAQSKVZOMDJH-GKPLWNPISA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: P51682
Assay: Inhibition of RANTES binding to Chemokine receptor type 5 receptor from NIH 3T3 cells
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 557.53, ALogP 5.31, HBA 6, HBD 1, PSA 78.26, QED 0.38
Compound (SMILES): Cc1c(C2CCCCC2)c(=O)on1C(=O)N1CCCCC1
InChIKey: HDRGSSOYKHMBKS-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of human recombinant hormone sensitive lipase (HSL)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 292.38, ALogP 3.25, HBA 4, HBD 0, PSA 55.45, QED 0.8
Compound (SMILES): Cc1cccc(C)c1C(=O)N1CCC(C)(N2CCC(Cc3ccc(S(C)(=O)=O)cc3)CC2)CC1
InChIKey: JYDQSSJQXSQYRG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: P51682
Assay: Inhibition of RANTES binding to Chemokine receptor type 5 receptor from NIH 3T3 cells
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 482.69, ALogP 4.66, HBA 4, HBD 0, PSA 57.69, QED 0.62
Compound (SMILES): Cc1c(C2CCCC2)c(=O)on1C(=O)N1CCC(c2ccccc2)CC1
InChIKey: WFZLBKRYYUBLJA-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of human recombinant hormone sensitive lipase (HSL)
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 354.45, ALogP 4.26, HBA 4, HBD 0, PSA 55.45, QED 0.81
Compound (SMILES): COCCc1c(C)n(C(=O)N2CCC(c3ccccc3)CC2)oc1=O
InChIKey: XJLYAESQZFHTPY-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of human recombinant hormone sensitive lipase (HSL)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 344.41, ALogP 2.79, HBA 5, HBD 0, PSA 64.68, QED 0.86
Compound (SMILES): N=C(NCCCCc1ccccc1)NC(=O)c1cc(Cl)ccc1Cl
InChIKey: KFSUDIJCOCIUMS-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of sodium channel blockade in CHO cells expressing neuronal mammalian type IIA (CNaIIA) sodium channel
Measurement: IC50 = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 364.28, ALogP 4.27, HBA 2, HBD 3, PSA 64.98, QED 0.41
Compound (SMILES): CCCCC(c1cccc(F)c1)N1CC[C@H]1[C@H](N)c1cccc(Cl)c1
InChIKey: IUNNNLPJQWHQNA-GJGLBJJNSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity at human ORL1 receptor was determined by using [125I]nociceptin radioligand in Chinese hamster ovary (CHO) cell membranes at a concentration of 23 pM
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 360.9, ALogP 5.48, HBA 2, HBD 1, PSA 29.26, QED 0.71
Compound (SMILES): COC(=O)CCCC=C(c1cc(C)c(OC)c(C(=O)OC)c1)c1cc(C)c(OC)c(C(=O)OC)c1
InChIKey: NAAQTQYXSPNHPJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 484.55, ALogP 4.67, HBA 8, HBD 0, PSA 97.36, QED 0.27
Compound (SMILES): CCO/N=C(\c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)ccnc3O)CC2)CC1
InChIKey: UDYZLBDATCUMND-BGABXYSRSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: P51682
Assay: Inhibition of RANTES binding to Chemokine receptor type 5 receptor from NIH 3T3 cells
Measurement: Ki > 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 543.51, ALogP 5.01, HBA 6, HBD 1, PSA 78.26, QED 0.41
Compound (SMILES): CC(c1ccccc1)N1CC[C@H]1[C@@H](N)c1cccc(Cl)c1
InChIKey: PNEZFQDSJJGXSD-RHGDZWTLSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity at human ORL1 receptor was determined by using [125I]nociceptin radioligand in Chinese hamster ovary (CHO) cell membranes at a concentration of 23 pM
Measurement: Ki = 1062 nM (pChEMBL 5.96999979019165)
Descriptors: MW 300.83, ALogP 4.18, HBA 2, HBD 1, PSA 29.26, QED 0.92
Compound (SMILES): Cc1ccc(C(c2ccc(C)cc2)N2CC[C@H]2[C@H](N)c2cccc(Cl)c2)cc1
InChIKey: ZJCWLLGZOSPFGL-BJKOFHAPSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity at human ORL1 receptor was determined by using [125I]nociceptin radioligand in Chinese hamster ovary (CHO) cell membranes at a concentration of 23 pM
Measurement: Ki = 1135 nM (pChEMBL 5.949999809265137)
Descriptors: MW 390.96, ALogP 5.82, HBA 2, HBD 1, PSA 29.26, QED 0.59
Compound (SMILES): Cc1ccc(C(=O)NC(=N)N(C)c2cccc(I)c2)cc1
InChIKey: DVWAJWNPFHIYRL-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of sodium channel blockade in CHO cells expressing neuronal mammalian type IIA (CNaIIA) sodium channel
Measurement: IC50 = 9450 nM (pChEMBL 5.03000020980835)
Descriptors: MW 393.23, ALogP 3.4, HBA 2, HBD 2, PSA 56.19, QED 0.47
Compound (SMILES): N[C@H](c1cccc(Cl)c1)[C@@H]1CCN1C(c1ccc(Br)cc1)c1ccc(Br)cc1
InChIKey: LCIHAEIDPNKLAE-FCHUYYIVSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity at human ORL1 receptor was determined by using [125I]nociceptin radioligand in Chinese hamster ovary (CHO) cell membranes at a concentration of 23 pM
Measurement: Ki = 2532 nM (pChEMBL 5.599999904632568)
Descriptors: MW 520.7, ALogP 6.73, HBA 2, HBD 1, PSA 29.26, QED 0.4
Compound (SMILES): N=C(N)N1CCC(CNC(=O)[C@@H]2CC[C@H]3CN(S(=O)(=O)Cc4ccccc4)CC(=O)N32)CC1
InChIKey: VCLYWQCHJOKUFP-OALUTQOASA-N
Target: Prothrombin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18292
Assay: In vitro ability to inhibit the amidolytic activity of thrombin
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 476.6, ALogP -0.09, HBA 5, HBD 3, PSA 139.9, QED 0.39
Compound (SMILES): CCC1CN=C(N)O1
InChIKey: MFMHWQFUMUNREN-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of inducible nitric oxide synthase (iNOS) in mice
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 114.15, ALogP 0.11, HBA 3, HBD 1, PSA 47.61, QED 0.53
Compound (SMILES): CC(C)C[C@H](CN(O)C=O)C(=O)NC(=O)[C@@H](C)N
InChIKey: UZQQSSXSYSWTCT-RKDXNWHRSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Inhibitory activity against thermolysin
Measurement: Ki = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 259.31, ALogP -0.51, HBA 5, HBD 3, PSA 112.73, QED 0.32
Compound (SMILES): CC(C)C[C@H](CN(O)C=O)C(=O)NC(=O)[C@@H](N)Cc1ccccc1
InChIKey: PGDTYQLUFIILBC-CABCVRRESA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Inhibitory activity against thermolysin using N-[3-(2-furyl)acryloyl]-Gly-l-leucineamide (FA-Gly-l-Leu-NH2) as substrate
Measurement: Ki = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 335.4, ALogP 0.71, HBA 5, HBD 3, PSA 112.73, QED 0.35
Compound (SMILES): c1ccc(COC[C@@H]2CC[C@@H](c3c[nH]cn3)O2)cc1
InChIKey: RETVAMKTDRMQFH-ZFWWWQNUSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from human histamine H4 receptor expressed in Sf9 cells coexpressing RGS19, Galphai2, Gbeta1gamma2
Measurement: Ki = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 258.32, ALogP 2.85, HBA 3, HBD 1, PSA 47.14, QED 0.9
Compound (SMILES): COCCc1c(C)n(C(=O)N2CCCCC2)oc1=O
InChIKey: PMEHBYNPZJLJFV-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of human recombinant hormone sensitive lipase (HSL)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 268.31, ALogP 1.39, HBA 5, HBD 0, PSA 64.68, QED 0.83
Compound (SMILES): COc1cc(C(=O)c2c(O)cc(O)c(CC=C(C)C)c2O)c(O)cc1O
InChIKey: SHIUJCRFHIXGCI-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of acid sphingomyelinase in human HuH7 cell lysate using NBD-sphingomyelin as substrate after 30 mins by TLC based fluorescence assay
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 360.36, ALogP 2.96, HBA 7, HBD 5, PSA 127.45, QED 0.41
Compound (SMILES): CCCC/N=C(/N)NC(=O)c1ccc(C)cc1
InChIKey: ALSYKIYWLYFZIK-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of sodium channel blockade in CHO cells expressing neuronal mammalian type IIA (CNaIIA) sodium channel
Measurement: IC50 = 17350 nM (pChEMBL 4.760000228881836)
Descriptors: MW 233.31, ALogP 1.84, HBA 2, HBD 2, PSA 67.48, QED 0.47
Compound (SMILES): COCCc1c(C)n(C(=O)N2CCC(c3cccc(F)c3)CC2)oc1=O
InChIKey: QSQAUXAPFAEVSV-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 362.4, ALogP 2.93, HBA 5, HBD 0, PSA 64.68, QED 0.84
Compound (SMILES): COCCc1c(C)n(C(=O)N2CCC(c3cccc(C)c3)CC2)oc1=O
InChIKey: ULSFLUWBEPYBPS-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 358.44, ALogP 3.09, HBA 5, HBD 0, PSA 64.68, QED 0.84
Compound (SMILES): CC1COC(N)=N1
InChIKey: PIXPFRMNXPKTFS-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of inducible nitric oxide synthase (iNOS) in mice
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 100.12, ALogP -0.28, HBA 3, HBD 1, PSA 47.61, QED 0.45
Compound (SMILES): COc1ccc2c3c1O[C@@]1(C)C(=O)C=C[C@@]4(NC(=O)/C=C/c5ccc([N+](=O)[O-])cc5)C(C2)N(CC2CC2)CCC314
InChIKey: AKKJUDSRXGKWBT-BLGOHELNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Bos taurus
UniProt: P79350
Assay: Binding affinity against mu opioid receptor from calf frontal cortex.
Measurement: IC50 = 36.8 nM (pChEMBL 7.429999828338623)
Descriptors: MW 541.6, ALogP 3.74, HBA 7, HBD 1, PSA 111.01, QED 0.32
Compound (SMILES): Cc1c(C2CCOCC2)c(=O)on1C(=O)N1CCCCC1
InChIKey: MGFYLJXZKULJFY-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of human recombinant hormone sensitive lipase (HSL)
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 294.35, ALogP 2.1, HBA 5, HBD 0, PSA 64.68, QED 0.8
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N1CCC(c2ccccc2)CC1
InChIKey: NDOWCBOAEQSCSF-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 328.41, ALogP 3.72, HBA 4, HBD 0, PSA 55.45, QED 0.84
Compound (SMILES): CCCCC(c1cccc(F)c1)N1CC[C@H]1[C@@H](N)c1cccc(Cl)c1
InChIKey: IUNNNLPJQWHQNA-AKQSQHNNSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity at human ORL1 receptor was determined by using [125I]nociceptin radioligand in Chinese hamster ovary (CHO) cell membranes at a concentration of 23 pM
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 360.9, ALogP 5.48, HBA 2, HBD 1, PSA 29.26, QED 0.71
Compound (SMILES): CCOC(=O)CO/N=C(\c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)cccc3C)CC2)CC1
InChIKey: LUPDFQMYNBOGLB-XPXRSFDGSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: P51682
Assay: Inhibition of RANTES binding to Chemokine receptor type 5 receptor from NIH 3T3 cells
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 598.58, ALogP 5.76, HBA 6, HBD 0, PSA 71.44, QED 0.22
Compound (SMILES): COc1c(O)cc(O)c(C(=O)c2c(O)cc(O)cc2O)c1CC=C(C)C
InChIKey: WIUKUSDTCLQHKZ-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of acid sphingomyelinase in human HuH7 cell lysate using NBD-sphingomyelin as substrate after 30 mins by TLC based fluorescence assay
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 360.36, ALogP 2.96, HBA 7, HBD 5, PSA 127.45, QED 0.41
Compound (SMILES): COCCO/N=C(\c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)cccc3C)CC2)CC1
InChIKey: BPFLSMSQDIWLJL-VEWQFJOQSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: P51682
Assay: Inhibition of RANTES binding to Chemokine receptor type 5 receptor from NIH 3T3 cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 570.57, ALogP 5.84, HBA 5, HBD 0, PSA 54.37, QED 0.23
Compound (SMILES): CCOC(=O)c1nc2c(O)nc3cc(Cl)c([N+](=O)[O-])cc3n2n1
InChIKey: YKUGUNPJBXHNDH-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding selectivity towards N-methyl-D-aspartate glutamate receptor 1 was determined by using [3H]- glycine/NMDA
Measurement: Ki = 10240 nM (pChEMBL 4.989999771118164)
Descriptors: MW 337.68, ALogP 1.72, HBA 9, HBD 1, PSA 132.75, QED 0.43
Compound (SMILES): CCCCC(CCCC)N1CC[C@H]1[C@@H](N)c1cccc(Cl)c1
InChIKey: SLAKMAJONHWLOD-OALUTQOASA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity at human ORL1 receptor was determined by using [125I]nociceptin radioligand in Chinese hamster ovary (CHO) cell membranes at a concentration of 23 pM
Measurement: Ki = 1345 nM (pChEMBL 5.869999885559082)
Descriptors: MW 322.92, ALogP 5.16, HBA 2, HBD 1, PSA 29.26, QED 0.68
Compound (SMILES): Cc1cccc(Cl)c1Nc1nc2ccc(N3CCOCC3)cc2n2cncc12
InChIKey: IQXCIXCRPPWSRP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: 50% inhibition of the phosphorylation of an exogenous substrate by human Lck enzyme.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 393.88, ALogP 4.42, HBA 6, HBD 1, PSA 54.69, QED 0.56
Compound (SMILES): Cc1cccc(C)c1C(=O)N1CCC(C)(N2CCC(Cc3cccc(Br)c3)CC2)CC1
InChIKey: INGBRKRPMVCKOQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: P51682
Assay: Inhibition of RANTES binding to Chemokine receptor type 5 receptor from NIH 3T3 cells
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 483.49, ALogP 6.02, HBA 2, HBD 0, PSA 23.55, QED 0.53
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)C(CN1CCCC1)c1ccccc1O
InChIKey: OQERSWUZCFYYAC-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against opioid receptor kappa in guinea pig brain membrane using [3H]bremazocine as the radioligand
Measurement: IC50 = 21.7 nM (pChEMBL 7.659999847412109)
Descriptors: MW 407.34, ALogP 4.54, HBA 3, HBD 1, PSA 43.78, QED 0.77
Compound (SMILES): CO/N=C(\c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)ccnc3C)CC2)CC1
InChIKey: YZDKZEBRKKYLLA-QCWLDUFUSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: P51682
Assay: Inhibition of RANTES binding to Chemokine receptor type 5 receptor from NIH 3T3 cells
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 527.51, ALogP 5.22, HBA 5, HBD 0, PSA 58.03, QED 0.4
Compound (SMILES): Cc1c(CCOc2ccccc2)c(=O)on1C(=O)N1CCCCC1
InChIKey: PBPHFBAFGKICDM-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of human recombinant hormone sensitive lipase (HSL)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 330.38, ALogP 2.83, HBA 5, HBD 0, PSA 64.68, QED 0.86
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N1CCC(c2cccc(F)c2)CC1
InChIKey: IWNUMAPXFIGMJU-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of human recombinant hormone sensitive lipase (HSL)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 346.4, ALogP 3.86, HBA 4, HBD 0, PSA 55.45, QED 0.83
Compound (SMILES): Cc1cccc(C)c1C(=O)N1CCC(C)(N2CCC(/C(=N/O)c3ccc(Br)cc3)CC2)CC1
InChIKey: KCYWZQVQSDYWBO-XLVZBRSZSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: P51682
Assay: Inhibition of RANTES binding to Chemokine receptor type 5 receptor from NIH 3T3 cells
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 512.49, ALogP 5.65, HBA 4, HBD 1, PSA 56.14, QED 0.33
Compound (SMILES): CCO/N=C(\c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)cccc3C)CC2)CC1
InChIKey: KFNRGFZWGOCXDB-TVKQRKNISA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: P51682
Assay: Inhibition of RANTES binding to Chemokine receptor type 5 receptor from NIH 3T3 cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 540.55, ALogP 6.21, HBA 4, HBD 0, PSA 45.14, QED 0.32
Compound (SMILES): COc1cc(C[N+](C)(C)CCCN2c3ccccc3Sc3ccc(Cl)cc32)cc(OC)c1
InChIKey: HBUFHBZBFGRNLL-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against Trypanosoma cruzi trypanothione reductase
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 470.06, ALogP 6.63, HBA 4, HBD 0, PSA 21.7, QED 0.35
Compound (SMILES): COc1ccc2c3c1O[C@@]1(C)C(=O)CC[C@@]4(NC(=O)/C=C/c5ccc([N+](=O)[O-])cc5)C(C2)N(C)CCC314
InChIKey: NCKYLAKJHDNXGI-WJLVKOQPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Bos taurus
UniProt: P79350
Assay: Binding affinity against mu opioid receptor from calf frontal cortex.
Measurement: IC50 = 104.4 nM (pChEMBL 6.980000019073486)
Descriptors: MW 503.56, ALogP 3.18, HBA 7, HBD 1, PSA 111.01, QED 0.38
Compound (SMILES): Cc1cccc(C)c1C(=O)N1CCC(C)(N2CCC(/C(=N/OCCO)c3ccc(Br)cc3)CC2)CC1
InChIKey: NJIVNGMVJMWZLI-TVKQRKNISA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: P51682
Assay: Inhibition of RANTES binding to Chemokine receptor type 5 receptor from NIH 3T3 cells
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 556.54, ALogP 5.19, HBA 5, HBD 1, PSA 65.37, QED 0.29
Compound (SMILES): Cc1cccc(C)c1C(=O)N1CCC(C)(N2CCC(/C(=N/OC(C)C)c3ccc(Br)cc3)CC2)CC1
InChIKey: XEXZQYWUVMECQG-VEWQFJOQSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: P51682
Assay: Inhibition of RANTES binding to Chemokine receptor type 5 receptor from NIH 3T3 cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 554.57, ALogP 6.6, HBA 4, HBD 0, PSA 45.14, QED 0.3
Compound (SMILES): O=C(c1ccccc1)N1CCN(C(=O)CNC2CCN(Cc3ccccc3)CC2)C(c2ccc(Cl)c(Cl)c2)C1
InChIKey: YYLWLQSLLOQPBL-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity in membrane preparations containing recombinant human Tachykinin receptor 1 in CHO cells by using [3H]-Sar SP as the radioligand.
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 565.55, ALogP 5.27, HBA 4, HBD 1, PSA 55.89, QED 0.42
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@@H](CN1CCCC1)c1ccccc1
InChIKey: AEJOEPSMZCEYJN-FQEVSTJZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against opioid receptor kappa, in guinea pig brain membrane, using [3H]bremazocine as the radioligand.
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 391.34, ALogP 4.83, HBA 2, HBD 0, PSA 23.55, QED 0.7
Compound (SMILES): COc1cc(NC(=N)NC(=O)c2ccc(C)cc2)cc(OC)c1OC
InChIKey: OERUPTYNADMLHW-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of sodium channel blockade in CHO cells expressing neuronal mammalian type IIA (CNaIIA) sodium channel
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 343.38, ALogP 2.8, HBA 5, HBD 3, PSA 92.67, QED 0.57
Compound (SMILES): Cc1ccc(C(=O)NC(=N)Nc2cc(Br)ccc2Br)cc1
InChIKey: WQVGNXMWUGIGDW-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of sodium channel blockade in CHO cells expressing neuronal mammalian type IIA (CNaIIA) sodium channel
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 411.1, ALogP 4.3, HBA 2, HBD 3, PSA 64.98, QED 0.51
Compound (SMILES): Cc1cccc(Cl)c1Nc1nc2ccc(NCCCN3CCOCC3)cc2n2cncc12
InChIKey: NJEWFTNAJNXJQO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: 50% inhibition of the phosphorylation of an exogenous substrate by human Lck enzyme.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 450.97, ALogP 4.72, HBA 7, HBD 2, PSA 66.72, QED 0.4
Compound (SMILES): CCN1CCN(c2ccc3nc(Nc4c(C)cccc4Cl)c4cncn4c3c2)CC1
InChIKey: RKSZTMLSABQFGH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: 50% inhibition of the phosphorylation of an exogenous substrate by human Lck enzyme.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 420.95, ALogP 4.73, HBA 6, HBD 1, PSA 48.7, QED 0.52
Compound (SMILES): Cc1cccc(Cl)c1Nc1nc2ccc(N3CCN(C=O)CC3)cc2n2cncc12
InChIKey: RQKYSKZJAZJRFA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: 50% inhibition of the phosphorylation of an exogenous substrate by human Lck enzyme.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 420.9, ALogP 3.87, HBA 6, HBD 1, PSA 65.77, QED 0.51
Compound (SMILES): CCO/N=C(\c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3cccnc3C)CC2)CC1
InChIKey: GXJXVSDXVMSAIP-QCWLDUFUSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: P51682
Assay: Inhibition of RANTES binding to Chemokine receptor type 5 receptor from NIH 3T3 cells
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 527.51, ALogP 5.3, HBA 5, HBD 0, PSA 58.03, QED 0.38
Compound (SMILES): CCO/N=C(\c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c(F)cccc3C(F)(F)F)CC2)CC1
InChIKey: XBGWFPDHOIKUGB-YQCHCMBFSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: P51682
Assay: Inhibition of RANTES binding to Chemokine receptor type 5 receptor from NIH 3T3 cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 598.48, ALogP 6.75, HBA 4, HBD 0, PSA 45.14, QED 0.21
Compound (SMILES): COc1c(O)cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C
InChIKey: GNRIZKKCNOBBMO-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes
Measurement: IC50 = 20700 nM (pChEMBL 4.679999828338623)
Descriptors: MW 410.47, ALogP 5.09, HBA 6, HBD 3, PSA 100.13, QED 0.4
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)/C=C/c5ccc([N+](=O)[O-])cc5)C(C2)N(C)CCC314
InChIKey: VSIGMWSIMODNPX-WXYYCSAXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Bos taurus
UniProt: P79350
Assay: Binding affinity against mu opioid receptor from calf frontal cortex.
Measurement: IC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 489.53, ALogP 2.79, HBA 7, HBD 1, PSA 111.01, QED 0.39
Compound (SMILES): Cc1cccc(C)c1C(=O)N1CCC(C)(N2CCC(/C(=N/OC(C)(C)C)c3ccc(Br)cc3)CC2)CC1
InChIKey: RYDCEMWPUOVZIA-PJJLUWSFSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: P51682
Assay: Inhibition of RANTES binding to Chemokine receptor type 5 receptor from NIH 3T3 cells
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 568.6, ALogP 6.99, HBA 4, HBD 0, PSA 45.14, QED 0.29
Compound (SMILES): Cc1cc(C)cc(C(=O)N2CCN(C(=O)CNC3CCN(C(=O)[C@H](N)Cc4ccc(O)cc4)CC3)[C@H](c3ccc(Cl)c(Cl)c3)C2)c1
InChIKey: QMQONIJKFSQSNN-ZWXJPIIXSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity in membrane preparations containing recombinant human Tachykinin receptor 1 in CHO cells by using [3H]-Sar SP as the radioligand.
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 666.65, ALogP 4.49, HBA 6, HBD 3, PSA 119.21, QED 0.33
Compound (SMILES): COc1ccc2c(C[N+](C)(C)CCCN3c4ccccc4Sc4ccc(Cl)cc43)cc(=O)oc2c1
InChIKey: KWKDENFXTSYISJ-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against Trypanosoma cruzi trypanothione reductase
Measurement: IC50 = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 508.06, ALogP 6.72, HBA 5, HBD 0, PSA 42.68, QED 0.2
Compound (SMILES): Cc1ccc(C[N+](C)(C)CCCN2c3ccccc3Sc3ccc(Cl)cc32)cc1C
InChIKey: NAYIMUYVNCFQLF-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against Trypanosoma cruzi trypanothione reductase
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 438.06, ALogP 7.23, HBA 2, HBD 0, PSA 3.24, QED 0.37
Compound (SMILES): CN1CCC23c4c5ccc(O)c4O[C@@]2(C)C(=O)CC[C@@]3(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)C1C5
InChIKey: CEBCASROENGJPG-HVCZEULHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Bos taurus
UniProt: P79350
Assay: Binding affinity against mu opioid receptor from calf frontal cortex.
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 489.53, ALogP 2.88, HBA 7, HBD 2, PSA 122.01, QED 0.38
Compound (SMILES): COC(=O)c1ccc2nc(Nc3c(C)cccc3Cl)c3cncn3c2c1
InChIKey: VFIDOTBECXYGSK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: 50% inhibition of the phosphorylation of an exogenous substrate by human Lck enzyme.
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 366.81, ALogP 4.37, HBA 6, HBD 1, PSA 68.52, QED 0.54
Compound (SMILES): Cc1cc(OCC(=O)O)cc(C)c1Cc1ccc(O)c(C(C)C)c1
InChIKey: QNAZTOHXCZPOSA-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Binding affinity of compound was determined against Thyroid hormone receptor alpha1
Measurement: Kd = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 328.41, ALogP 4.19, HBA 3, HBD 2, PSA 66.76, QED 0.83
Compound (SMILES): Cc1cccc(Cl)c1Nc1nc2ccc(F)cc2n2cncc12
InChIKey: JPYHOUWFAQHREI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: 50% inhibition of the phosphorylation of an exogenous substrate by human Lck enzyme.
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 326.76, ALogP 4.73, HBA 4, HBD 1, PSA 42.22, QED 0.58