lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1N(CC2CC2)[C@H](Cc2cccs2)[C@H](O)[C@@H](O)[C@@H](Cc2cccs2)N1CC1CC1
InChIKey: GWFKFFPLSALKEY-CZYKHXBRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 446.64, ALogP 3.61, HBA 5, HBD 2, PSA 64.01, QED 0.65
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(/C=C/c4ccccc4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: VFDYELWGKAEHPF-CMDGGOBGSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Enzyme inhibitory activity against recombinant human Src protein tyrosine kinase
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 476.36, ALogP 7.34, HBA 5, HBD 1, PSA 67.17, QED 0.29
Compound (SMILES): O=C1CN(c2ccccc2Oc2ccccc2)C(=O)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: IPSSQDBGZVBOIJ-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human heart chymase in vitro.
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 442.88, ALogP 4.29, HBA 5, HBD 0, PSA 83.99, QED 0.55
Compound (SMILES): CC(C)OC1c2ccccc2C(=O)N1CCC[N+](C)(C)CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1OC(C)C.[Br-].[Br-]
InChIKey: BDCSKXKBAVAJPW-UHFFFAOYSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Inhibition of [3H]- N-methyl-scopolamine ([3H]NMS) dissociation from porcine cardiac M2-receptors
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 636.92, ALogP 6.64, HBA 4, HBD 0, PSA 59.08, QED 0.13
Compound (SMILES): C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1c1ccccc1)CCCN1C(=O)c2ccccc2C1c1ccccc1.[Br-].[Br-]
InChIKey: XMSAUTUITNLCFB-UHFFFAOYSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Inhibition of [3H]- N-methyl-scopolamine ([3H]NMS) dissociation from porcine cardiac M2-receptors
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 672.96, ALogP 7.97, HBA 2, HBD 0, PSA 40.62, QED 0.08
Compound (SMILES): O=C1CN(c2ccccc2)C(=O)N1S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: WISJYGPAQGRLCK-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human heart chymase in vitro.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 385.23, ALogP 3.15, HBA 4, HBD 0, PSA 74.76, QED 0.76
Compound (SMILES): C(=N/N(Cc1ccccc1)Cc1ccccc1)\c1cccs1
InChIKey: LWHCMXGRFVLOBD-XSFVSMFZSA-N
Target: Glucose-6-phosphatase catalytic subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35575
Assay: Compound was evaluated for inhibition of Glucose-6-Phosphatase from Triton X-100 disrupted pig liver microsomes.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 306.43, ALogP 4.78, HBA 3, HBD 0, PSA 15.6, QED 0.47
Compound (SMILES): O=C(N[C@@H]1CNCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: CLQHLBAJBOQPRR-DYESRHJHSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human Protein kinase C alpha
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 536.49, ALogP 1.76, HBA 10, HBD 7, PSA 202.72, QED 0.17
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ncnc(Nc4ccc(F)c(Cl)c4)c32)c(C)c1CCC(=O)O
InChIKey: GDKHQUDZTDIVIZ-ZSOIEALJSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity towards tyrosine phosphorylation for the epidermal growth factor-receptor kinase
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 455.88, ALogP 4.47, HBA 5, HBD 4, PSA 120, QED 0.41
Compound (SMILES): Cc1cc(C(=O)O)[nH]c1/C=C1\C(=O)Nc2ncnc(Nc3ccc(F)c(Cl)c3)c21
InChIKey: QQRLVNGJKMMEMW-POHAHGRESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity towards tyrosine phosphorylation for the epidermal growth factor-receptor kinase
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 413.8, ALogP 3.84, HBA 5, HBD 4, PSA 120, QED 0.48
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(C#Cc4cccnc4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: RWLDBVRQBAPJBL-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Enzyme inhibitory activity against recombinant human Src protein tyrosine kinase
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 475.34, ALogP 5.97, HBA 6, HBD 1, PSA 80.06, QED 0.37
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(C#Cc4ccccc4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: YGYAXDANOITKMI-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Enzyme inhibitory activity against recombinant human Src protein tyrosine kinase
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 474.35, ALogP 6.57, HBA 5, HBD 1, PSA 67.17, QED 0.34
Compound (SMILES): COc1cc(NC(C)=O)c(Cl)cc1C(=O)NCC1C2CC3CC1CN3C2
InChIKey: SEKBYKQAGUKZBE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Agonist activity against serotonin 5-HT4 receptor in rat tunica muscularis mucosae assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 377.87, ALogP 2.38, HBA 4, HBD 2, PSA 70.67, QED 0.83
Compound (SMILES): Cc1ccc(N2CC(=O)N(S(=O)(=O)c3ccc(Cl)c(Cl)c3)C2=O)cc1C
InChIKey: WRXQRIDLDWGZSK-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human heart chymase in vitro.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 413.28, ALogP 3.77, HBA 4, HBD 0, PSA 74.76, QED 0.72
Compound (SMILES): COc1ccc(NCc2c[nH]c3nc(N)nc(N)c23)cc1OC
InChIKey: WLQQRGAEXBNUEF-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii (tc) Dihydrofolate reductase
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 314.35, ALogP 1.75, HBA 7, HBD 4, PSA 124.1, QED 0.57
Compound (SMILES): CCCc1sc(-c2ccccc2)nc1OC(C)=O
InChIKey: PNDOMGBHENBUGB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase (5-lo) from the 20000 g supernatant of RBI-1 cells
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 261.35, ALogP 3.69, HBA 4, HBD 0, PSA 39.19, QED 0.79
Compound (SMILES): Cc1cc(C(=O)N2CCOCC2)[nH]c1/C=C1\C(=O)Nc2ncnc(N3CCCCC3)c21
InChIKey: VIJTXHKQZRDGPG-QINSGFPZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity towards tyrosine phosphorylation for the epidermal growth factor-receptor kinase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 422.49, ALogP 2.07, HBA 6, HBD 2, PSA 103.45, QED 0.73
Compound (SMILES): NC(=O)C[C@H](NC(=O)C1(NC(=O)[C@H](Cc2ccc(C(C(=O)O)C(=O)O)cc2)NC(=O)C(=O)O)CCCCC1)C(=O)NCCCc1cccc2ccccc12
InChIKey: ZOJQPGFTWKKVQO-NSOVKSMOSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of Growth factor receptor bound protein 2 binding by ELISA assay method
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 745.79, ALogP 1.13, HBA 8, HBD 8, PSA 271.39, QED 0.06
Compound (SMILES): NC(=O)C[C@@H]1NC(=O)C2(CCCCC2)NC(=O)[C@@H](CC(=O)O)[C@@H](c2ccc(C(C(=O)[O-])C(=O)[O-])cc2)/C=C/C[C@@H](Cc2cccc3ccccc23)CNC1=O.[Na+].[Na+]
InChIKey: IMXNBRPNRNFHSM-UAWPCHCESA-L
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: In vitro Growth factor receptor bound protein 2-binding affinity in ELISA method
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 754.84, ALogP 3.38, HBA 7, HBD 7, PSA 242.29, QED 0.12
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(CCc4ccncc4)ccc23)c(Cl)cc1Cl
InChIKey: ZXEXFIOMCWZZLY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Enzyme inhibitory activity against recombinant human Src protein tyrosine kinase
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 449.34, ALogP 6.35, HBA 5, HBD 1, PSA 70.83, QED 0.37
Compound (SMILES): CCc1cc(Oc2cccc(N(Cc3cc(C(F)(F)F)ccc3F)C[C@@H](O)C(F)(F)F)c2)ccc1Cl
InChIKey: JLYPUUAWEGALNC-HSZRJFAPSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Compound was tested in vitro for inhibitory activity against recombinant human cholesteryl ester transfer protein in buffer
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 535.89, ALogP 7.78, HBA 3, HBD 1, PSA 32.7, QED 0.3
Compound (SMILES): C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1Cc1ccccc1)CCCN1C(=O)c2ccccc2C1Cc1ccccc1.[Br-].[Br-]
InChIKey: QELVGGSIKXLUTG-UHFFFAOYSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Inhibition of [3H]- N-methyl-scopolamine ([3H]NMS) dissociation from porcine cardiac M2-receptors
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 701.01, ALogP 8.36, HBA 2, HBD 0, PSA 40.62, QED 0.07
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2cc(CN3CCCC3=O)cs2)CC1
InChIKey: KSRPSBGXBYSONY-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]HEAT from COS cell membranes expressing human Alpha-1A adrenergic receptor
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 413.59, ALogP 3.98, HBA 5, HBD 0, PSA 36.02, QED 0.69
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2cc(CN3CCCCCC3=O)cs2)CC1
InChIKey: GNTLDZVFSGMZMM-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]HEAT from COS cell membranes expressing human Alpha-1A adrenergic receptor
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 441.64, ALogP 4.76, HBA 5, HBD 0, PSA 36.02, QED 0.62
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NCCC12CC3CN(CC3C1)C2
InChIKey: RFEQSKAUTOGPGV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Agonist activity against serotonin 5-HT4 receptor in rat tunica muscularis mucosae assay
Measurement: EC50 = 1658 nM (pChEMBL 5.78000020980835)
Descriptors: MW 349.86, ALogP 2.39, HBA 4, HBD 2, PSA 67.59, QED 0.8
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NCC12CC3CN(CC3C1)C2
InChIKey: UVHMYOBKZSQXOO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Agonist activity against serotonin 5-HT4 receptor in rat tunica muscularis mucosae assay
Measurement: EC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 335.83, ALogP 2, HBA 4, HBD 2, PSA 67.59, QED 0.83
Compound (SMILES): CN(C)c1cccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3cccc(N(C)C)c3)N(Cc3ccccc3)C(=O)N2Cc2ccccc2)c1
InChIKey: SRNDLXYVYKGRFI-NWJWHWDBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 592.78, ALogP 5.2, HBA 5, HBD 2, PSA 70.49, QED 0.27
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N(CCCCc1c[nH]cn1)Cc1ccc(Cl)cc1
InChIKey: YNBSXRAVXYYBDN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Inhibition of [3H]Nalpha-methylhistamine binding to H3 receptor in guinea-pig brain membranes
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 438.38, ALogP 4.93, HBA 3, HBD 1, PSA 66.06, QED 0.48
Compound (SMILES): CN(CCCCc1c[nH]cn1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: GRAUHZCFBFYLRI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Inhibition of [3H]Nalpha-methylhistamine binding to H3 receptor in guinea-pig brain membranes
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 327.84, ALogP 2.71, HBA 3, HBD 1, PSA 66.06, QED 0.8
Compound (SMILES): CC(C)S(=O)(=O)NCCCCc1c[nH]cn1
InChIKey: QVBXRSSFXQTBJD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Inhibition of [3H]Nalpha-methylhistamine binding to H3 receptor in guinea-pig brain membranes
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 245.35, ALogP 1.06, HBA 3, HBD 2, PSA 74.85, QED 0.71
Compound (SMILES): O=S(=O)(NCCCCc1c[nH]cn1)c1cccs1
InChIKey: BLQYDUGKYDYGQP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Inhibition of [3H]Nalpha-methylhistamine binding to H3 receptor in guinea-pig brain membranes
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 285.39, ALogP 1.77, HBA 4, HBD 2, PSA 74.85, QED 0.76
Compound (SMILES): CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)NO
InChIKey: DWUNPFBWVHLUMP-CGRWFSSPSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase (5-lo) from the 20000 g supernatant of RBI-1 cells
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 319.49, ALogP 5.64, HBA 2, HBD 2, PSA 49.33, QED 0.19
Compound (SMILES): C[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)N(C(=O)[C@@H](N)Cc2ccc(O)cc2)C1=O
InChIKey: SOLGEXWMHBGXCY-SZOBAZRNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Concentration required for 50% inhibition of electrically induced contraction of the guinea pig ileum mediated through mu opioid receptor
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 509.61, ALogP 0.36, HBA 7, HBD 5, PSA 167.85, QED 0.3
Compound (SMILES): O=C(N[C@H]1C[C@H](CO)C[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: CKJRKRPDNLRZPQ-KVYZTJHFSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human Protein kinase C alpha
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 551.5, ALogP 2.16, HBA 10, HBD 7, PSA 210.92, QED 0.16
Compound (SMILES): NC[C@@H]1C[C@H](NC(=O)c2ccc(O)cc2)[C@H](OC(=O)c2cc(O)c(C(=O)c3c(O)cccc3C(=O)O)c(O)c2)C1
InChIKey: BPNNZZBLGSVSAA-CBJTVTONSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human Protein kinase C alpha
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 550.52, ALogP 2.13, HBA 10, HBD 7, PSA 216.71, QED 0.16
Compound (SMILES): NC[C@H]1C[C@H](NC(=O)c2ccc(O)cc2)[C@H](OC(=O)c2cc(O)c(C(=O)c3c(O)cccc3C(=O)O)c(O)c2)C1
InChIKey: BPNNZZBLGSVSAA-KVYZTJHFSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human Protein kinase C alpha
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 550.52, ALogP 2.13, HBA 10, HBD 7, PSA 216.71, QED 0.16
Compound (SMILES): O=C(N[C@H]1C[C@@H](CO)C[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: CKJRKRPDNLRZPQ-CBJTVTONSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human Protein kinase C alpha
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 551.5, ALogP 2.16, HBA 10, HBD 7, PSA 210.92, QED 0.16
Compound (SMILES): Cc1ccc(S(=O)(=O)N2C(=O)CN(c3ccccc3)C2=O)cc1
InChIKey: MXRBJXSSLYMSCV-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human heart chymase in vitro.
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 330.37, ALogP 2.15, HBA 4, HBD 0, PSA 74.76, QED 0.81
Compound (SMILES): CC(C)SC1c2ccccc2C(=O)N1CCC[N+](C)(C)CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1SC(C)C.[Br-].[Br-]
InChIKey: FICWSVYJCXBNMG-UHFFFAOYSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Inhibition of [3H]- N-methyl-scopolamine ([3H]NMS) dissociation from porcine cardiac M2-receptors
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 669.06, ALogP 8.07, HBA 4, HBD 0, PSA 40.62, QED 0.11
Compound (SMILES): CCOC1c2ccccc2C(=O)N1CCC[N+](C)(C)CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1OCC.[Br-].[Br-]
InChIKey: FMNVAFYFQWBZCN-UHFFFAOYSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Inhibition of [3H]- N-methyl-scopolamine ([3H]NMS) dissociation from porcine cardiac M2-receptors
Measurement: EC50 = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 608.87, ALogP 5.86, HBA 4, HBD 0, PSA 59.08, QED 0.15
Compound (SMILES): C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1O)CCCN1C(=O)c2ccccc2C1O.[Br-].[Br-]
InChIKey: NCYSXGOIWDSAPX-UHFFFAOYSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Inhibition of [3H]- N-methyl-scopolamine ([3H]NMS) dissociation from porcine cardiac M2-receptors
Measurement: EC50 = 6025.6 nM (pChEMBL 5.21999979019165)
Descriptors: MW 552.76, ALogP 3.77, HBA 4, HBD 2, PSA 81.08, QED 0.26
Compound (SMILES): C(=N/N(Cc1ccccc1)Cc1ccccc1)\c1cccnc1
InChIKey: JXASCWPOQPKULG-PXLXIMEGSA-N
Target: Glucose-6-phosphatase catalytic subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35575
Assay: Compound was evaluated for inhibition of Glucose-6-Phosphatase from Triton X-100 disrupted pig liver microsomes.
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 301.39, ALogP 4.12, HBA 3, HBD 0, PSA 28.49, QED 0.51
Compound (SMILES): COc1cc(OC2CCN(Cc3ccc[n+]([O-])c3C(F)(F)F)CC2)c(F)cc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIKey: KWGPENVMHIQXMC-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Binding affinity for rat oxytocin receptor (OT-R)
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 658.65, ALogP 5.29, HBA 7, HBD 0, PSA 98.49, QED 0.19
Compound (SMILES): N#Cc1cnc2cc(/C=C/c3ccncc3)ccc2c1Oc1ccc(Cl)cc1Cl
InChIKey: KCBAYBBHBINUKT-OWOJBTEDSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Enzyme inhibitory activity against recombinant human Src protein tyrosine kinase
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 418.28, ALogP 6.77, HBA 4, HBD 0, PSA 58.8, QED 0.37
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(C#Cc4ccccc4)ccc23)c(Cl)cc1Cl
InChIKey: PPMGEAINPKOHGX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Enzyme inhibitory activity against recombinant human Src protein tyrosine kinase
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 444.32, ALogP 6.57, HBA 4, HBD 1, PSA 57.94, QED 0.36
Compound (SMILES): O=C(O)c1cnc2cc(/C=C/c3ccncc3)ccc2c1Nc1ccc(Cl)cc1Cl
InChIKey: VYYOCWCZAYKVIM-OWOJBTEDSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Enzyme inhibitory activity against recombinant human Src protein tyrosine kinase
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 436.3, ALogP 6.55, HBA 4, HBD 2, PSA 75.11, QED 0.37
Compound (SMILES): CCOC(=O)c1cnc2cc(/C=C/c3ccncc3)ccc2c1Nc1ccc(Cl)cc1Cl
InChIKey: MCKKAYXLKYZVST-ONEGZZNKSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Enzyme inhibitory activity against recombinant human Src protein tyrosine kinase
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 464.35, ALogP 7.03, HBA 5, HBD 1, PSA 64.11, QED 0.31
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCC(=O)N[C@@H](CCCCN)C(=O)CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: ZZWMDOBQMUYAMS-DVLLRUISSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor was determined using [125I]-NDP-alpha-MSH as radioligand transfected in HEK293 human embryonic kidney cells
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 2251.6
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCOCCOCCOCCNC(=O)CCC(=O)NCCCOCCOCCOCCNC(=O)CCC(=O)N[C@@H](CCCC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: DQIZTOBZJHJJKA-QMUMRALSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor was determined using [125I]-NDP-alpha-MSH as radioligand transfected in HEK293 human embryonic kidney cells
Measurement: EC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 2237.59
Compound (SMILES): CCC(C)[C@H](NC(=O)[C@H](CC(C)C)[C@H](CC)N(O)C=O)C(=O)Nc1ccccn1
InChIKey: YPFZRQMUNBCBEG-YEBPUJJMSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of Tumor necrosis factor alpha converting enzyme
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 406.53, ALogP 2.84, HBA 5, HBD 3, PSA 111.63, QED 0.28
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)[C@H](CC)N(O)C=O)C(=O)Nc1nccs1
InChIKey: IQHWFMFCBUDMAF-FZKCQIBNSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of Tumor necrosis factor alpha converting enzyme
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 412.56, ALogP 2.9, HBA 6, HBD 3, PSA 111.63, QED 0.28
Compound (SMILES): CCc1cccc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)C[C@@H](O)C(F)(F)F)c2)c1
InChIKey: AUMYXTAXBSCUHF-HSZRJFAPSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 531.47, ALogP 7.21, HBA 4, HBD 1, PSA 41.93, QED 0.27
Compound (SMILES): Nc1cccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3cccc(N)c3)N(Cc3ccccc3)C(=O)N2Cc2ccccc2)c1
InChIKey: FQWCTMAHSVLUKL-ZRTHHSRSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 536.68, ALogP 4.23, HBA 5, HBD 4, PSA 116.05, QED 0.25
Compound (SMILES): O=C1N(Cc2ccccc2)[C@H](Cc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccc(O)cc2)N1Cc1ccccc1
InChIKey: RPTJRADKZYANBI-ZRTHHSRSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 538.64, ALogP 4.48, HBA 5, HBD 4, PSA 104.47, QED 0.26
Compound (SMILES): CCCCNC(=O)Oc1nc(-c2ccccc2)sc1CCC
InChIKey: HTSCNLBBAYAGOO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase (5-lo) from the 20000 g supernatant of RBI-1 cells
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 318.44, ALogP 4.65, HBA 4, HBD 1, PSA 51.22, QED 0.76
Compound (SMILES): CCCc1sc(-c2ccccc2)nc1OC(=O)NC
InChIKey: BFWPMSYBZJWBFR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase (5-lo) from the 20000 g supernatant of RBI-1 cells
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 276.36, ALogP 3.48, HBA 4, HBD 1, PSA 51.22, QED 0.93
Compound (SMILES): CCc1cc(Oc2cccc(N(Cc3ccc(C(F)(F)F)cc3F)C[C@@H](O)C(F)(F)F)c2)ccc1Cl
InChIKey: OJYCCPSKEIPFQE-HSZRJFAPSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Compound was tested in vitro for inhibitory activity against recombinant human cholesteryl ester transfer protein in buffer
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 535.89, ALogP 7.78, HBA 3, HBD 1, PSA 32.7, QED 0.3
Compound (SMILES): O=C1CN(c2ccc(Cl)c(Cl)c2)C(=O)N1S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: XWBWCPIKBAPOPH-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human heart chymase in vitro.
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 454.12, ALogP 4.46, HBA 4, HBD 0, PSA 74.76, QED 0.64
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)N[C@@H](CCCNc3cccnn3)C(=O)N3CCC(C)CC3)cc2c1
InChIKey: AAQOQDDVXLLHAW-DEOSSOPVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin was measured by its ability to cleave the synthetic substrate S-2238(D-Phe-Pip-Arg-pNA)
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 511.65, ALogP 3.44, HBA 7, HBD 2, PSA 113.52, QED 0.4
Compound (SMILES): CN(C)CCN(C)CCNC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(NNC(=S)NC(c2ccccc2)c2ccccc2)c([N+](=O)[O-])c1
InChIKey: ZIBIVIRBYMBEHZ-NDEPHWFRSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25023
Assay: Inhibition of specific binding of [3H]-BK (1 nM) to rat Bradykinin receptor B2 by 50% in NG108-15 cell membranes
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 682.87, ALogP 2.94, HBA 9, HBD 4, PSA 152.19, QED 0.11
Compound (SMILES): O=C(O)[C@@H]1CCCN(CCC=C2c3ccccc3-c3ccccc32)C1
InChIKey: SJJUKGVRGZOKFH-MRXNPFEDSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: Inhibition of rat brain synaptosomes GAT1 assessed as inhibition of [3H]GABA uptake by liquid scintillation counting
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 333.43, ALogP 4.29, HBA 2, HBD 1, PSA 40.54, QED 0.77
Compound (SMILES): CN(C)c1ccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3ccc(N(C)C)cc3)N(Cc3ccccc3)C(=O)N2Cc2ccccc2)cc1
InChIKey: NRADIIAUVVXPHY-NWJWHWDBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 592.78, ALogP 5.2, HBA 5, HBD 2, PSA 70.49, QED 0.27
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCOCCOCCOCCNC(=O)CCC(=O)N[C@@H](CCCC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: OWIKUUPPOXIXQD-ZGVFTFERSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor was determined using [125I]-NDP-alpha-MSH as radioligand transfected in HEK293 human embryonic kidney cells
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 1949.25
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@H](C(=O)Nc1nccs1)C(C)(C)C)[C@H](C)N(O)C=O
InChIKey: AHCJFAZGYUITPV-BFHYXJOUSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of Tumor necrosis factor alpha converting enzyme
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 398.53, ALogP 2.51, HBA 6, HBD 3, PSA 111.63, QED 0.34
Compound (SMILES): CN(O)C(=O)Cc1sc(-c2ccccc2)nc1O
InChIKey: ZMBCTJSNJCCIHG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: The compound was tested for the in vitro inhibition of 5-lipoxygenase from the 20000 g supernatant of RBI-1 cells
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 264.31, ALogP 1.91, HBA 5, HBD 2, PSA 73.66, QED 0.66
Compound (SMILES): CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO
InChIKey: WWUZIQQURGPMPG-KRWOKUGFSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27791
Assay: Inhibition of cAMP-dependent kinase PKA(Protein kinase A) catalytic subunit at 100 uM
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 299.5, ALogP 3.92, HBA 3, HBD 3, PSA 66.48, QED 0.32
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)NCCc1ccccc1
InChIKey: QOWABIXYAFJMQE-VQHVLOKHSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 7.28 nM (pChEMBL 8.140000343322754)
Descriptors: MW 283.33, ALogP 2.47, HBA 3, HBD 3, PSA 69.56, QED 0.58
Compound (SMILES): CC1CCN(C(=O)[C@H](CCCNc2cccnn2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: RBZAVTOBLCUJMN-QHCPKHFHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin was measured by its ability to cleave the synthetic substrate S-2238(D-Phe-Pip-Arg-pNA)
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 481.62, ALogP 3.43, HBA 6, HBD 2, PSA 104.29, QED 0.45
Compound (SMILES): COc1cccc(S(=O)(=O)N2C(=O)CN(c3ccccc3)C2=O)c1
InChIKey: KDVFGQRTDBJTGS-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human heart chymase in vitro.
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 346.36, ALogP 1.85, HBA 5, HBD 0, PSA 83.99, QED 0.79
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)N[C@@H](CCCNc3ccccn3)C(=O)N3CCC(C)CC3)cc2c1
InChIKey: GDANXLYNLCWKHK-VWLOTQADSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin was measured by its ability to cleave the synthetic substrate S-2238(D-Phe-Pip-Arg-pNA)
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 510.66, ALogP 4.04, HBA 6, HBD 2, PSA 100.63, QED 0.4
Compound (SMILES): COc1cc(OC2CCN(C3CCCc4c3ccc[n+]4[O-])CC2)c(F)cc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIKey: XMCRJVIWAZBDSM-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Binding affinity for rat oxytocin receptor (OT-R)
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 630.72, ALogP 5.15, HBA 7, HBD 0, PSA 98.49, QED 0.27
Compound (SMILES): CC(C)[C@@H]1[C@H](O)[C@@H](O)[C@@H](C(C)C)N(CC2CC2)C(=O)N1CC1CC1
InChIKey: PKNSWTXTLSKLHZ-BDXSIMOUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 338.49, ALogP 2.31, HBA 3, HBD 2, PSA 64.01, QED 0.78
Compound (SMILES): Cc1c(C(=O)N2CCN(C)CC2)c[nH]c1/C=C1\C(=O)Nc2ncnc(Nc3ccc(F)c(Cl)c3)c21
InChIKey: UYSSUZUSGKWSFS-GDNBJRDFSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity towards tyrosine phosphorylation for the epidermal growth factor-receptor kinase
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 495.95, ALogP 3.53, HBA 6, HBD 3, PSA 106.25, QED 0.48
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccc(CN3CCCCC3O)s2)CC1
InChIKey: DXVHHSNKHNZWOK-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]HEAT from COS cell membranes expressing human Alpha-1A adrenergic receptor
Measurement: Ki = 419 nM (pChEMBL 6.380000114440918)
Descriptors: MW 401.58, ALogP 3.38, HBA 6, HBD 1, PSA 39.18, QED 0.8
Compound (SMILES): Nc1ccc(S(=O)(=O)NCCCCc2c[nH]cn2)cc1
InChIKey: FNTLQAQIONYGKM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Inhibition of [3H]Nalpha-methylhistamine binding to H3 receptor in guinea-pig brain membranes
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 294.38, ALogP 1.29, HBA 4, HBD 3, PSA 100.87, QED 0.53
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)NCCCCCc2c[nH]cn2)cc1
InChIKey: DUDGWBPMAVRMGY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Inhibition of [3H]Nalpha-methylhistamine binding to H3 receptor in guinea-pig brain membranes
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 338.39, ALogP 2.01, HBA 5, HBD 2, PSA 117.99, QED 0.41
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)NCCc1ccc(O)c(O)c1
InChIKey: FSMGGLPUXCKRGT-ZZXKWVIFSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of QD-labeled amyloid beta (1 to 42) (unknown origin) aggregation after 24 hrs by inverted fluorescence microscopic method
Measurement: EC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 315.33, ALogP 1.88, HBA 5, HBD 5, PSA 110.02, QED 0.43
Compound (SMILES): COc1cc(OC2CCN(C(C)c3cccnc3)CC2)ccc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIKey: KCFRZWANFUYIQH-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Binding affinity for rat oxytocin receptor (OT-R)
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 570.69, ALogP 5.46, HBA 7, HBD 0, PSA 84.44, QED 0.37
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)NCc1ccccc1
InChIKey: JBDQTGJGXFAHIQ-VQHVLOKHSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 7.25 nM (pChEMBL 8.140000343322754)
Descriptors: MW 269.3, ALogP 2.43, HBA 3, HBD 3, PSA 69.56, QED 0.59
Compound (SMILES): CCc1cc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)C[C@@H](O)C(F)(F)F)c2)ccc1Cl
InChIKey: VHSPKQAESIGBIC-HSZRJFAPSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Compound was tested in vitro for inhibitory activity against recombinant human cholesteryl ester transfer protein in buffer
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 565.91, ALogP 7.86, HBA 4, HBD 1, PSA 41.93, QED 0.24
Compound (SMILES): COc1cc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3cc(OC)cc(OC)c3)N(CC3CC3)C(=O)N2CC2CC2)cc(OC)c1
InChIKey: CUTWMGRMTNRFHO-XAZDILKDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 554.68, ALogP 3.52, HBA 7, HBD 2, PSA 100.93, QED 0.41
Compound (SMILES): CC1CCN(C(=O)[C@H](CCCNc2ccccn2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: XPJLGLZCFROROG-DEOSSOPVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin was measured by its ability to cleave the synthetic substrate S-2238(D-Phe-Pip-Arg-pNA)
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 480.63, ALogP 4.03, HBA 5, HBD 2, PSA 91.4, QED 0.45
Compound (SMILES): CC(C)Oc1cccc(N(Cc2cccc(OC(F)(F)C(F)F)c2)CC(O)C(F)(F)F)c1
InChIKey: SSLMPRVZJXEEGO-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Compound was tested in vitro for inhibitory activity against recombinant human cholesteryl ester transfer protein in buffer
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 469.4, ALogP 5.64, HBA 4, HBD 1, PSA 41.93, QED 0.46
Compound (SMILES): O=C1CN(c2ccccc2)C(=O)N1S(=O)(=O)c1ccccc1Cl
InChIKey: KLSFVSXDHLKRFT-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human heart chymase in vitro.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 350.78, ALogP 2.5, HBA 4, HBD 0, PSA 74.76, QED 0.8
Compound (SMILES): O=C1CN(c2ccccc2)C(=O)N1S(=O)(=O)c1ccccc1
InChIKey: YKGAMBUQTCOIAL-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human heart chymase in vitro.
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 316.34, ALogP 1.84, HBA 4, HBD 0, PSA 74.76, QED 0.81
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)NCCCc2c[nH]cn2)cc1
InChIKey: OYAKWBXDJHLINR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Inhibition of [3H]Nalpha-methylhistamine binding to H3 receptor in guinea-pig brain membranes
Measurement: Ki = 45.5 nM (pChEMBL 7.340000152587891)
Descriptors: MW 321.45, ALogP 2.62, HBA 3, HBD 2, PSA 74.85, QED 0.8
Compound (SMILES): Cc1sc(-c2cccnc2)nc1O
InChIKey: XJTFUXZJRDKVKA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase (5-lo) from the 20000 g supernatant of RBI-1 cells
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 192.24, ALogP 2.22, HBA 4, HBD 1, PSA 46.01, QED 0.75
Compound (SMILES): Cc1sc(-c2cccs2)nc1O
InChIKey: FZOJPSGILYRFTG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase (5-lo) from the 20000 g supernatant of RBI-1 cells
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 197.28, ALogP 2.89, HBA 4, HBD 1, PSA 33.12, QED 0.76
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)NCCCCCc2c[nH]cn2)cc1
InChIKey: VYHHGQCQBQTKSY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Inhibition of [3H]Nalpha-methylhistamine binding to H3 receptor in guinea-pig brain membranes
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 349.5, ALogP 3.4, HBA 3, HBD 2, PSA 74.85, QED 0.72
Compound (SMILES): Cc1cc(/C=C2\C(=O)Nc3ncnc(Nc4ccc(F)c(Cl)c4)c32)[nH]c1C(=O)N1CCN(C)CC1
InChIKey: FHYFHSYZOSQOFM-YBEGLDIGSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity towards tyrosine phosphorylation for the epidermal growth factor-receptor kinase
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 495.95, ALogP 3.53, HBA 6, HBD 3, PSA 106.25, QED 0.48
Compound (SMILES): Cc1cc(C)c(NC(=O)c2cc3sc(NC(=O)OC(C)(C)C)nc3cc2Cl)c(C)c1
InChIKey: SBGBUOWGSXDGKS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: In vitro inhibition of phosphorylation of an exogenous substrate by human p56 Lck tyrosine kinase expressed as a His-tagged protein in insect cells using a baculovirus expression system
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 445.97, ALogP 6.47, HBA 5, HBD 2, PSA 80.32, QED 0.48
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCOCCOCCNC(=O)CCC(=O)N[C@@H](CCCC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: LHAPFTZFTRZLIP-DSCABIHXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor was determined using [125I]-NDP-alpha-MSH as radioligand transfected in HEK293 human embryonic kidney cells
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 1891.17
Compound (SMILES): COc1ccc(S(=O)(=O)NCCCCc2c[nH]cn2)cc1
InChIKey: SADAFVAFVLSRBG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Inhibition of [3H]Nalpha-methylhistamine binding to H3 receptor in guinea-pig brain membranes
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 309.39, ALogP 1.72, HBA 4, HBD 2, PSA 84.08, QED 0.73
Compound (SMILES): O=S(=O)(NCCCCCc1c[nH]cn1)c1ccccc1
InChIKey: WUIRNQQQYSVJMO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Inhibition of [3H]Nalpha-methylhistamine binding to H3 receptor in guinea-pig brain membranes
Measurement: Ki = 24.5 nM (pChEMBL 7.610000133514404)
Descriptors: MW 293.39, ALogP 2.1, HBA 3, HBD 2, PSA 74.85, QED 0.73
Compound (SMILES): OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(OC2CCCCC2)c1)C(F)(F)F
InChIKey: JWHXVSYMWAMBHO-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Compound was tested in vitro for inhibitory activity against recombinant human cholesteryl ester transfer protein in buffer
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 509.46, ALogP 6.56, HBA 4, HBD 1, PSA 41.93, QED 0.37
Compound (SMILES): O=C1CN(c2ccccc2)C(=O)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: BIYZZFJCFHPBTP-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human heart chymase in vitro.
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 350.78, ALogP 2.5, HBA 4, HBD 0, PSA 74.76, QED 0.8
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)NCCCCc2c[nH]cn2)cc1
InChIKey: AQPCMVKDEWVILC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Inhibition of [3H]Nalpha-methylhistamine binding to H3 receptor in guinea-pig brain membranes
Measurement: Ki = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 335.47, ALogP 3.01, HBA 3, HBD 2, PSA 74.85, QED 0.76
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCCCc2c[nH]cn2)cc1
InChIKey: NMZHDEKQKATTEK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Inhibition of [3H]Nalpha-methylhistamine binding to H3 receptor in guinea-pig brain membranes
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 293.39, ALogP 2.02, HBA 3, HBD 2, PSA 74.85, QED 0.77
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(-c3ccccc3)n(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)c2=O)cc1
InChIKey: SDJURUJBFZPVSR-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity against human leukocyte elastase (HLE) enzyme
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 529.52, ALogP 4.05, HBA 6, HBD 2, PSA 106.5, QED 0.44
Compound (SMILES): CN1C2CCC1C(C(=O)NCCCNC(=O)C1C(c3ccc(Cl)cc3)CC3CCC1N3C)C(c1ccc(Cl)cc1)C2
InChIKey: ZQNWAFLIAPMFBG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Compound was tested for inhibition of [125I]RTI-55 binding to dopamine transporter in HEK cells
Measurement: Ki = 65.1 nM (pChEMBL 7.190000057220459)
Descriptors: MW 597.63, ALogP 5.45, HBA 4, HBD 2, PSA 64.68, QED 0.4
Compound (SMILES): Cc1cc(C)c(NC(=O)c2ccc3nc(NC(=O)OC(C)(C)C)sc3n2)c(C)c1
InChIKey: YVUFJNJUYYXLHZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: In vitro inhibition of phosphorylation of an exogenous substrate by human p56 Lck tyrosine kinase expressed as a His-tagged protein in insect cells using a baculovirus expression system
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 412.52, ALogP 5.22, HBA 6, HBD 2, PSA 93.21, QED 0.62
Compound (SMILES): Cc1cc(C)c(NC(=O)c2ccc3nc(N)oc3c2)c(C)c1
InChIKey: YWJWKNPTIQDLKQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: In vitro inhibition of phosphorylation of an exogenous substrate by human p56 Lck tyrosine kinase expressed as a His-tagged protein in insect cells using a baculovirus expression system
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 295.34, ALogP 3.59, HBA 4, HBD 2, PSA 81.15, QED 0.76
Compound (SMILES): Cc1cc(C)c(NC(=O)c2ccc3[nH]c(N)nc3c2)c(C)c1
InChIKey: PCVCBYYLCQGAPC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: In vitro inhibition of phosphorylation of an exogenous substrate by human p56 Lck tyrosine kinase expressed as a His-tagged protein in insect cells using a baculovirus expression system
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 294.36, ALogP 3.32, HBA 3, HBD 3, PSA 83.8, QED 0.68
Compound (SMILES): O=C1N(CC2CC2)[C@H](Cc2ccc(F)cc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccc(F)cc2)N1CC1CC1
InChIKey: QGJOHLVESASOJB-XPGKHFPBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 470.56, ALogP 3.77, HBA 3, HBD 2, PSA 64.01, QED 0.62
Compound (SMILES): CSCC[C@@H]1[C@H](O)[C@@H](O)[C@@H](CCSC)N(CC2CC2)C(=O)N1CC1CC1
InChIKey: QLVYCDTXENMCPX-BDXSIMOUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 402.63, ALogP 2.51, HBA 5, HBD 2, PSA 64.01, QED 0.59
Compound (SMILES): O=C(O)/C=C/c1ccc(O)cc1
InChIKey: NGSWKAQJJWESNS-ZZXKWVIFSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human CA14 by stopped-flow CO2 hydration assay
Measurement: Ki = 6680 nM (pChEMBL 5.170000076293945)
Descriptors: MW 164.16, ALogP 1.49, HBA 2, HBD 2, PSA 57.53, QED 0.65
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C1CC(O)C(O)C1
InChIKey: JHZHLPIBCPQAJX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase at 5 uM ATP
Measurement: IC50 < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 402.45, ALogP 3.53, HBA 7, HBD 3, PSA 106.42, QED 0.48
Compound (SMILES): Nc1ncnc2c1c(-c1ccccc1Oc1ccccc1)cn2C1CCCC1
InChIKey: PAHKLGUKLSFIBQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase at 5 uM ATP
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 370.46, ALogP 5.59, HBA 5, HBD 1, PSA 65.96, QED 0.51
Compound (SMILES): OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(OC2CCCC2)c1)C(F)(F)F
InChIKey: ZKOZDTVATJIWKX-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Compound was tested in vitro for inhibitory activity against recombinant human cholesteryl ester transfer protein in buffer
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 495.44, ALogP 6.17, HBA 4, HBD 1, PSA 41.93, QED 0.4
Compound (SMILES): COc1ccc(S(=O)(=O)N2C(=O)CN(c3ccccc3)C2=O)cc1OC
InChIKey: FHINKGTXICEXAI-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human heart chymase in vitro.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 376.39, ALogP 1.86, HBA 6, HBD 0, PSA 93.22, QED 0.74
Compound (SMILES): Cc1cc(C)c(NC(=O)c2ccc3nc(NC(=O)OC(C)(C)C)sc3c2)c(C)c1Br
InChIKey: IKTXSUMFLFBRDM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: In vitro inhibition of phosphorylation of an exogenous substrate by human p56 Lck tyrosine kinase expressed as a His-tagged protein in insect cells using a baculovirus expression system
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 490.42, ALogP 6.58, HBA 5, HBD 2, PSA 80.32, QED 0.43
Compound (SMILES): Cc1cccc(Br)c1NC(=O)c1ccc2nc(NC(=O)OC(C)(C)C)sc2c1
InChIKey: XGZJLLOOPYLXLS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: In vitro inhibition of phosphorylation of an exogenous substrate by human p56 Lck tyrosine kinase expressed as a His-tagged protein in insect cells using a baculovirus expression system
Measurement: IC50 = 4270 nM (pChEMBL 5.369999885559082)
Descriptors: MW 462.37, ALogP 5.97, HBA 5, HBD 2, PSA 80.32, QED 0.5