lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H]1[C@@H]2[C@H](CN1Cc1ccccc1)[C@H](CO)[C@H]2N1CCCC1
InChIKey: YKCXNSAIVWHWKR-IQZDNPOKSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]raclopride from human D3 receptor expressed in HEK293 cells
Measurement: Ki = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 300.45, ALogP 2.21, HBA 3, HBD 1, PSA 26.71, QED 0.92
Compound (SMILES): C[C@H]1[C@H]2[C@@H](CN1Cc1ccccc1)[C@@H](CO)[C@@H]2N1CCCC1
InChIKey: YKCXNSAIVWHWKR-UJCHZGTJSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]raclopride from human D3 receptor expressed in HEK293 cells
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 300.45, ALogP 2.21, HBA 3, HBD 1, PSA 26.71, QED 0.92
Compound (SMILES): CCN(CC)[C@@H]1[C@@H](CO)[C@H]2CN(Cc3ccccc3)[C@H](c3ccc(Br)cc3)[C@H]21
InChIKey: SHPCAECDGCBRNC-OYTPZHDJSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]raclopride from human D3 receptor expressed in HEK293 cells
Measurement: Ki = 7930 nM (pChEMBL 5.099999904632568)
Descriptors: MW 443.43, ALogP 4.57, HBA 3, HBD 1, PSA 26.71, QED 0.68
Compound (SMILES): CCN(CC)[C@H]1[C@H](CO)[C@@H]2CN(Cc3ccccc3)[C@@H](c3ccc(Br)cc3)[C@@H]21
InChIKey: SHPCAECDGCBRNC-JTKSJCOOSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]raclopride from human D3 receptor expressed in HEK293 cells
Measurement: Ki = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 443.43, ALogP 4.57, HBA 3, HBD 1, PSA 26.71, QED 0.68
Compound (SMILES): CCN(CC)[C@@H]1[C@@H](CO)[C@H]2CN(Cc3ccccc3)[C@H](c3ccccn3)[C@H]21
InChIKey: YXLCOBLTAWMMRS-ZDRNMDQLSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]raclopride from human D3 receptor expressed in HEK293 cells
Measurement: Ki = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 365.52, ALogP 3.2, HBA 4, HBD 1, PSA 39.6, QED 0.82
Compound (SMILES): CCN(CC)[C@H]1[C@H](CO)[C@@H]2CN(Cc3ccccc3)[C@@H](c3ccccn3)[C@@H]21
InChIKey: YXLCOBLTAWMMRS-HUMDQVGNSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]raclopride from human D3 receptor expressed in HEK293 cells
Measurement: Ki = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 365.52, ALogP 3.2, HBA 4, HBD 1, PSA 39.6, QED 0.82
Compound (SMILES): OC[C@H]1[C@H]2CN(Cc3ccccc3)[C@H](c3ccccc3)[C@H]2[C@@H]1N1CCCCC1
InChIKey: ZYXIICVCCTVXCC-ZLOLNMDISA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]raclopride from human D3 receptor expressed in HEK293 cells
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 376.54, ALogP 3.95, HBA 3, HBD 1, PSA 26.71, QED 0.86
Compound (SMILES): OC[C@@H]1[C@@H]2CN(Cc3ccccc3)[C@@H](c3ccccc3)[C@@H]2[C@H]1N1CCCCC1
InChIKey: ZYXIICVCCTVXCC-QVXKZJQXSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]raclopride from human D3 receptor expressed in HEK293 cells
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 376.54, ALogP 3.95, HBA 3, HBD 1, PSA 26.71, QED 0.86
Compound (SMILES): CC(=O)c1ccc(OCc2ccc(Br)cc2)cc1O
InChIKey: OAXATZGCTRXLHW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAOB (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 321.17, ALogP 3.94, HBA 3, HBD 1, PSA 46.53, QED 0.87
Compound (SMILES): C[C@H](N)C(=O)N1C[C@@H](O)C[C@H]1B(O)O
InChIKey: LXEJMHRSZPBLRA-ZLUOBGJFSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9 expressed in HEK293 cells using Ala-Pro-p-nitroanilide hydrochloride salt as substrate preincubated for 10 mins prior to addition of substrate measured after 30 mins
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 202.02
Compound (SMILES): C[C@H](N)C(=O)N1C[C@H](O)C[C@H]1B(O)O
InChIKey: LXEJMHRSZPBLRA-JKUQZMGJSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9 expressed in HEK293 cells using Ala-Pro-p-nitroanilide hydrochloride salt as substrate preincubated for 10 mins prior to addition of substrate measured after 30 mins
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 202.02
Compound (SMILES): C[C@H](N)C(=O)N1C[C@H](F)C[C@H]1B(O)O
InChIKey: DBOZUIVNRDURJJ-JKUQZMGJSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9 expressed in HEK293 cells using Ala-Pro-p-nitroanilide hydrochloride salt as substrate preincubated for 10 mins prior to addition of substrate measured after 30 mins
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 204.01
Compound (SMILES): C[C@H](N)C(=O)N1CC(=O)C[C@H]1B(O)O
InChIKey: UJXXZBKYMMMTOG-NJGYIYPDSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9 expressed in HEK293 cells using Ala-Pro-p-nitroanilide hydrochloride salt as substrate preincubated for 10 mins prior to addition of substrate measured after 30 mins
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 200
Compound (SMILES): C[C@H](N)C(=O)N1C[C@@H](Cl)C[C@H]1B(O)O
InChIKey: HPESIFUOBXUHNB-ZLUOBGJFSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9 expressed in HEK293 cells using Ala-Pro-p-nitroanilide hydrochloride salt as substrate preincubated for 10 mins prior to addition of substrate measured after 30 mins
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 220.47
Compound (SMILES): N[C@@H](CCC(=O)O)C(=O)N1C[C@@H](O)C[C@H]1B(O)O
InChIKey: ZXZUNWVRSSPWJV-ACZMJKKPSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9 expressed in HEK293 cells using Ala-Pro-p-nitroanilide hydrochloride salt as substrate preincubated for 10 mins prior to addition of substrate measured after 30 mins
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 260.05
Compound (SMILES): N[C@@H](CCC(=O)O)C(=O)N1C[C@H](O)C[C@H]1B(O)O
InChIKey: ZXZUNWVRSSPWJV-VQVTYTSYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9 expressed in HEK293 cells using Ala-Pro-p-nitroanilide hydrochloride salt as substrate preincubated for 10 mins prior to addition of substrate measured after 30 mins
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 260.05
Compound (SMILES): CC(C)(C)[C@H](N)C(=O)N1C[C@@H](O)C[C@H]1B(O)O
InChIKey: OPGZDGQAZJNDIL-BIIVOSGPSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9 expressed in HEK293 cells using Ala-Pro-p-nitroanilide hydrochloride salt as substrate preincubated for 10 mins prior to addition of substrate measured after 30 mins
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 244.1
Compound (SMILES): CC(C)(C)[C@H](N)C(=O)N1C[C@H](O)C[C@H]1B(O)O
InChIKey: OPGZDGQAZJNDIL-GJMOJQLCSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9 expressed in HEK293 cells using Ala-Pro-p-nitroanilide hydrochloride salt as substrate preincubated for 10 mins prior to addition of substrate measured after 30 mins
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 244.1
Compound (SMILES): O=C([C@@H]1CCCN1)N1C[C@@H](O)C[C@H]1B(O)O
InChIKey: HKYQMUOQXBQKOO-FXQIFTODSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9 expressed in HEK293 cells using Ala-Pro-p-nitroanilide hydrochloride salt as substrate preincubated for 10 mins prior to addition of substrate measured after 30 mins
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 228.06
Compound (SMILES): O=C([C@@H]1CCCN1)N1C[C@H](O)C[C@H]1B(O)O
InChIKey: HKYQMUOQXBQKOO-CSMHCCOUSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9 expressed in HEK293 cells using Ala-Pro-p-nitroanilide hydrochloride salt as substrate preincubated for 10 mins prior to addition of substrate measured after 30 mins
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 228.06
Compound (SMILES): O=C([C@@H]1C[C@@H](O)CN1)N1C[C@@H](O)C[C@H]1B(O)O
InChIKey: YQHVRHHVEWIRMK-KVPKETBZSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9 expressed in HEK293 cells using Ala-Pro-p-nitroanilide hydrochloride salt as substrate preincubated for 10 mins prior to addition of substrate measured after 30 mins
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 244.06
Compound (SMILES): O=C([C@@H]1C[C@@H](O)CN1)N1C[C@H](O)C[C@H]1B(O)O
InChIKey: YQHVRHHVEWIRMK-NGJRWZKOSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9 expressed in HEK293 cells using Ala-Pro-p-nitroanilide hydrochloride salt as substrate preincubated for 10 mins prior to addition of substrate measured after 30 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 244.06
Compound (SMILES): O=C([C@@H]1C[C@H](O)CN1)N1C[C@@H](O)C[C@H]1B(O)O
InChIKey: YQHVRHHVEWIRMK-XAMCCFCMSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9 expressed in HEK293 cells using Ala-Pro-p-nitroanilide hydrochloride salt as substrate preincubated for 10 mins prior to addition of substrate measured after 30 mins
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 244.06
Compound (SMILES): O=C([C@@H]1C[C@H](O)CN1)N1C[C@H](O)C[C@H]1B(O)O
InChIKey: YQHVRHHVEWIRMK-YWIQKCBGSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9 expressed in HEK293 cells using Ala-Pro-p-nitroanilide hydrochloride salt as substrate preincubated for 10 mins prior to addition of substrate measured after 30 mins
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 244.06
Compound (SMILES): N[C@@H](CCCC(=O)O)C(=O)N1C[C@H](O)C[C@H]1B(O)O
InChIKey: TUHONCVWZIUJQF-CSMHCCOUSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9 expressed in HEK293 cells using Ala-Pro-p-nitroanilide hydrochloride salt as substrate preincubated for 10 mins prior to addition of substrate measured after 30 mins
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 274.08
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)N1C[C@@H](O)C[C@H]1B(O)O
InChIKey: MPJMFYXQDLKORA-FXQIFTODSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9 expressed in HEK293 cells using Ala-Pro-p-nitroanilide hydrochloride salt as substrate preincubated for 10 mins prior to addition of substrate measured after 30 mins
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 287.13
Compound (SMILES): O=C1N=C(NCc2ccco2)NCN1
InChIKey: BTIKIXQZBCJTQP-UHFFFAOYSA-N
Target: Orphan methyltransferase M.SssI (SINGLE PROTEIN), Spiroplasma monobiae
UniProt: P15840
Assay: Competitive inhibition of Spiroplasma sp. MQ1 SssI methyltransferase using pUC18 as substrate measured for 10 mins by Dixon plot analysis
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 194.19, ALogP 0, HBA 4, HBD 3, PSA 78.66, QED 0.62
Compound (SMILES): Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COC(=O)CCCCCCCCCCC(=O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3N=[N+]=[N-])O2)c(=O)[nH]c1=O
InChIKey: FDWJEINFFHQCPE-XOGRSFEHSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in Sf9 cell membranes assessed as reduction in [125I]-IAAP binding incubated for 20 mins under UV light irradiation and measured after 30 mins by densitometry based photo-affinity labeling assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 728.76, ALogP 3.62, HBA 14, HBD 2, PSA 278.3, QED 0.07
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1CCC[C@H]1CCCCCc1nc3ccc(OC)cc3cc1O2)C(=O)NS(=O)(=O)C1CC1
InChIKey: FCSRQPLWGJGTGW-FZKOERNWSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepacivirus C
UniProt: K7XJL6
Assay: Inhibition of Hepatitis C virus (isolate BK) genotype 1b NS3/4a protease D168V mutant expressed in Escherichia coli by time-resolved fluorescence analysis
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 793.98, ALogP 4.69, HBA 10, HBD 3, PSA 182.33, QED 0.33
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1nc3ccc(OC)cc3cc1O2)C(=O)NS(=O)(=O)C1CC1
InChIKey: YZEYKJWFONXNBD-MWZUOBOASA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepacivirus C
UniProt: K7XJL6
Assay: Inhibition of Hepatitis C virus (isolate BK) genotype 1b NS3/4a protease D168V mutant expressed in Escherichia coli by time-resolved fluorescence analysis
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 765.93, ALogP 3.91, HBA 10, HBD 3, PSA 182.33, QED 0.35
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1nc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1
InChIKey: OBMNJSNZOWALQB-NCQNOWPTSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepatitis C virus subtype 1b
UniProt: Q0ZMF1
Assay: Inhibition of Hepatitis C virus genotype 1b NS3/4A protease A156T mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as substrate incubated for 30 mins prior to substrate addition by time-resolved fluorescence assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 766.92, ALogP 3.3, HBA 11, HBD 3, PSA 195.22, QED 0.35
Compound (SMILES): CC(=O)NC1CCCOc2c1nn(-c1ccccc1Cl)c2-c1ccc(Cl)cc1
InChIKey: DZFJCOBMNWBMOF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716A form human CB1 receptor expressed in HEK293 cells after 60 mins by beta counting
Measurement: Ki = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 416.31, ALogP 5.2, HBA 4, HBD 1, PSA 56.15, QED 0.64
Compound (SMILES): CCC(=O)NC1CCCOc2c1nn(-c1ccccc1Cl)c2-c1ccc(Cl)cc1
InChIKey: XZBZPOIEJAJRKK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716A form human CB1 receptor expressed in HEK293 cells after 60 mins by beta counting
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 430.34, ALogP 5.59, HBA 4, HBD 1, PSA 56.15, QED 0.59
Compound (SMILES): CC(C)C(=O)NC1CCCOc2c1nn(-c1ccccc1Cl)c2-c1ccc(Cl)cc1
InChIKey: HMFPHFXYIKOWAW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716A form human CB1 receptor expressed in HEK293 cells after 60 mins by beta counting
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 444.36, ALogP 5.83, HBA 4, HBD 1, PSA 56.15, QED 0.55
Compound (SMILES): CC(C)C(=O)N[C@@H]1CCCOc2c1nn(-c1ccccc1Cl)c2-c1ccc(Cl)cc1
InChIKey: HMFPHFXYIKOWAW-GOSISDBHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716A form human CB1 receptor expressed in HEK293 cells after 60 mins by beta counting
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 444.36, ALogP 5.83, HBA 4, HBD 1, PSA 56.15, QED 0.55
Compound (SMILES): CC(C)C(=O)N[C@H]1CCCOc2c1nn(-c1ccccc1Cl)c2-c1ccc(Cl)cc1
InChIKey: HMFPHFXYIKOWAW-SFHVURJKSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716A form human CB1 receptor expressed in HEK293 cells after 60 mins by beta counting
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 444.36, ALogP 5.83, HBA 4, HBD 1, PSA 56.15, QED 0.55
Compound (SMILES): O=C(NC1CCCOc2c1nn(-c1ccccc1Cl)c2-c1ccc(Cl)cc1)C1CCCCC1
InChIKey: MPPJMMCYRBGWRT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716A form human CB1 receptor expressed in HEK293 cells after 60 mins by beta counting
Measurement: Ki = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 484.43, ALogP 6.76, HBA 4, HBD 1, PSA 56.15, QED 0.45
Compound (SMILES): O=C(NC1CCCOc2c1nn(-c1ccccc1Cl)c2-c1ccc(Cl)cc1)C1CCOCC1
InChIKey: JUDPIHRJPJUBCI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716A form human CB1 receptor expressed in HEK293 cells after 60 mins by beta counting
Measurement: Ki = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 486.4, ALogP 5.6, HBA 5, HBD 1, PSA 65.38, QED 0.52
Compound (SMILES): COCC(=O)NC1CCCOc2c1nn(-c1ccccc1Cl)c2-c1ccc(Cl)cc1
InChIKey: ZOEVPGZKQFUFNZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716A form human CB1 receptor expressed in HEK293 cells after 60 mins by beta counting
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 446.33, ALogP 4.82, HBA 5, HBD 1, PSA 65.38, QED 0.61
Compound (SMILES): CCOCC(=O)NC1CCCOc2c1nn(-c1ccccc1Cl)c2-c1ccc(Cl)cc1
InChIKey: AAAPQZDYNWUVQA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716A form human CB1 receptor expressed in HEK293 cells after 60 mins by beta counting
Measurement: Ki = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 460.36, ALogP 5.21, HBA 5, HBD 1, PSA 65.38, QED 0.55
Compound (SMILES): COC(=O)NC1CCCOc2c1nn(-c1ccccc1Cl)c2-c1ccc(Cl)cc1
InChIKey: WITLAKUTNJGTNP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716A form human CB1 receptor expressed in HEK293 cells after 60 mins by beta counting
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 432.31, ALogP 5.42, HBA 5, HBD 1, PSA 65.38, QED 0.6
Compound (SMILES): CCNC(=O)NC1CCCOc2c1nn(-c1ccccc1Cl)c2-c1ccc(Cl)cc1
InChIKey: LOEKJIKYSAMXPR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716A form human CB1 receptor expressed in HEK293 cells after 60 mins by beta counting
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 445.35, ALogP 5.38, HBA 4, HBD 2, PSA 68.18, QED 0.57
Compound (SMILES): N#CC1(C(=O)NC2CCCOc3c2nn(-c2ccccc2Cl)c3-c2ccc(Cl)cc2)CC1
InChIKey: HXCBWOVPCXIWGK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716A form human CB1 receptor expressed in HEK293 cells after 60 mins by beta counting
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 467.36, ALogP 5.48, HBA 5, HBD 1, PSA 79.94, QED 0.55
Compound (SMILES): O=C(NC1CCCOc2c1nn(-c1ccccc1Cl)c2-c1ccc(Cl)cc1)c1ccon1
InChIKey: XYZIABOZRNHKSV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716A form human CB1 receptor expressed in HEK293 cells after 60 mins by beta counting
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 469.33, ALogP 5.48, HBA 6, HBD 1, PSA 82.18, QED 0.43
Compound (SMILES): O=C(NC1CCCOc2c1nn(-c1ccccc1Cl)c2-c1ccc(Cl)cc1)c1ccno1
InChIKey: XELUVDAHPJBHOS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716A form human CB1 receptor expressed in HEK293 cells after 60 mins by beta counting
Measurement: Ki = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 469.33, ALogP 5.48, HBA 6, HBD 1, PSA 82.18, QED 0.43
Compound (SMILES): O=C(NC1CCCOc2c1nn(-c1ccccc1Cl)c2-c1ccc(Cl)cc1)c1cnon1
InChIKey: DCBLGKIQORLRGE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716A form human CB1 receptor expressed in HEK293 cells after 60 mins by beta counting
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 470.32, ALogP 4.87, HBA 7, HBD 1, PSA 95.07, QED 0.46
Compound (SMILES): CS(=O)(=O)CC(=O)NC1CCCOc2c1nn(-c1ccccc1Cl)c2-c1ccc(Cl)cc1
InChIKey: DWOBQZTWQMDPBQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716A form human CB1 receptor expressed in HEK293 cells after 60 mins by beta counting
Measurement: Ki = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 494.4, ALogP 4.22, HBA 6, HBD 1, PSA 90.29, QED 0.57
Compound (SMILES): CC(C)C(=O)N(C)C1CCCOc2c1nn(-c1ccccc1Cl)c2-c1ccc(Cl)cc1
InChIKey: BAXLEFIQPNPUNQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716A form human CB1 receptor expressed in HEK293 cells after 60 mins by beta counting
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 458.39, ALogP 6.17, HBA 4, HBD 0, PSA 47.36, QED 0.47
Compound (SMILES): O=C1CCCN1C1CCCOc2c1nn(-c1ccccc1Cl)c2-c1ccc(Cl)cc1
InChIKey: FIICBAHGDUKACY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716A form human CB1 receptor expressed in HEK293 cells after 60 mins by beta counting
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 442.35, ALogP 5.68, HBA 4, HBD 0, PSA 47.36, QED 0.52
Compound (SMILES): O=C(/C=C(\O)C(=O)O)NCCCc1cccc(Oc2ccccc2)c1
InChIKey: NIHDGMAZBSNBSA-LGMDPLHJSA-N
Target: 4,4'-diapophytoene synthase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: A9JQL9
Assay: Inhibition of Staphylococcus aureus isolate WT CrtM-mediated staphyloxanthin synthesis after 72 hrs by spectrophotometry
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 341.36, ALogP 3.05, HBA 4, HBD 3, PSA 95.86, QED 0.39
Compound (SMILES): CCCCCCOc1cccc(Cn2ccc(O)c(C(=O)O)c2=O)c1
InChIKey: IEFKPWNGVIDYEA-UHFFFAOYSA-N
Target: 4,4'-diapophytoene synthase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: A9JQL9
Assay: Inhibition of Staphylococcus aureus isolate WT CrtM-mediated staphyloxanthin synthesis after 72 hrs by spectrophotometry
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 345.4, ALogP 3.26, HBA 5, HBD 2, PSA 88.76, QED 0.68
Compound (SMILES): O=S(=O)(CC1CS1)c1ccc(Oc2ccc(F)cc2)cc1
InChIKey: CXKWJJJVWDMSAG-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Competitive inhibition of human MMP14 using fluorogenic substrate by Dixon plot analysis
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 324.4, ALogP 3.51, HBA 4, HBD 0, PSA 43.37, QED 0.79
Compound (SMILES): O=S(=O)(CC1CS1)c1ccc(Oc2cccc(F)c2)cc1
InChIKey: LEBLJISYPUWAJY-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Competitive inhibition of human MMP9 using fluorogenic substrate by Dixon plot analysis
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 324.4, ALogP 3.51, HBA 4, HBD 0, PSA 43.37, QED 0.79
Compound (SMILES): O=S(=O)(CC1CS1)c1ccc(Oc2ccc(CO)cc2)cc1
InChIKey: BGRGANYQQMRQLM-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Competitive inhibition of human MMP7 using fluorogenic substrate by Dixon plot analysis
Measurement: Ki = 48500 nM (pChEMBL 4.309999942779541)
Descriptors: MW 336.43, ALogP 2.86, HBA 5, HBD 1, PSA 63.6, QED 0.82
Compound (SMILES): O=S(=O)(CC1CS1)c1ccc(Oc2ccc(O)cc2)cc1
InChIKey: AHDPJKYOQXMDIX-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Competitive inhibition of human MMP2 using fluorogenic substrate by Dixon plot analysis
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 322.41, ALogP 3.07, HBA 5, HBD 1, PSA 63.6, QED 0.86
Compound (SMILES): CC(C)Oc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIKey: GPZUWAHQDYJABE-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Competitive inhibition of human MMP9 using fluorogenic substrate by Dixon plot analysis
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 364.49, ALogP 4.16, HBA 5, HBD 0, PSA 52.6, QED 0.69
Compound (SMILES): COCOc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIKey: STSMSPOAFPZOFC-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Competitive inhibition of human MMP9 using fluorogenic substrate by Dixon plot analysis
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 366.46, ALogP 3.35, HBA 6, HBD 0, PSA 61.83, QED 0.53
Compound (SMILES): O=S(=O)(CC1CS1)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1
InChIKey: RMRUTHBBMQENKJ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Competitive inhibition of human MMP14 using fluorogenic substrate by Dixon plot analysis
Measurement: Ki = 5080 nM (pChEMBL 5.289999961853027)
Descriptors: MW 390.4, ALogP 4.27, HBA 5, HBD 0, PSA 52.6, QED 0.69
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3cc(-c4ccc(NC(=O)Oc5ccccc5)cc4)n[nH]3)cc2)CC1
InChIKey: BZUUUPJMATYANA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 496.57, ALogP 4.69, HBA 6, HBD 3, PSA 102.59, QED 0.36
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3cc(-c4ccc(NC(=O)OCc5ccccc5)cc4)n[nH]3)cc2)CC1
InChIKey: OZLZIPAXURDELS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 510.6, ALogP 4.83, HBA 6, HBD 3, PSA 102.59, QED 0.33
Compound (SMILES): O=C(Nc1ccc(-c2cc(NC(=O)c3ccc(OCCN4CCCC4)cc3)[nH]n2)cc1)Oc1ccccc1
InChIKey: COAWOLGBXJWLNS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 511.58, ALogP 5.41, HBA 6, HBD 3, PSA 108.58, QED 0.28
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3cc(-c4ccc(CNC(=O)Oc5ccccc5)cc4)n[nH]3)cc2)CC1
InChIKey: VQWQMCSERGTZMF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 510.6, ALogP 4.37, HBA 6, HBD 3, PSA 102.59, QED 0.34
Compound (SMILES): CCOC(=O)NCc1ccc(-c2cc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)[nH]n2)cc1
InChIKey: HFXKSCMJQILIDT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 462.55, ALogP 3.33, HBA 6, HBD 3, PSA 102.59, QED 0.5
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3cc(-c4ccc(CNC(=O)OCc5ccccc5)cc4)n[nH]3)cc2)CC1
InChIKey: YADAQXVHBLKOIU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 524.63, ALogP 4.51, HBA 6, HBD 3, PSA 102.59, QED 0.31
Compound (SMILES): O=C(NCc1ccc(-c2cc(NC(=O)c3ccc(OCCN4CCCC4)cc3)[nH]n2)cc1)OCc1ccccc1
InChIKey: MWOBEOJMSDHMFO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 539.64, ALogP 5.23, HBA 6, HBD 3, PSA 108.58, QED 0.24
Compound (SMILES): CN1CCN(Cc2ccc(C(=O)Nc3cc(-c4ccc(CNC(=O)OCc5ccccc5)cc4)n[nH]3)cc2)CC1
InChIKey: DBDOMJWNBDLGSW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 538.65, ALogP 4.5, HBA 6, HBD 3, PSA 102.59, QED 0.29
Compound (SMILES): O=C(NCc1ccc(-c2cc(NC(=O)c3ccc(OCCN4CCOCC4)cc3)[nH]n2)cc1)OCc1ccccc1
InChIKey: JHEAOACIBKNBHF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 555.64, ALogP 4.47, HBA 7, HBD 3, PSA 117.81, QED 0.25
Compound (SMILES): O=C(NCc1ccc(-c2cc(NC(=O)c3ccc(OCCCN4CCCC4)cc3)[nH]n2)cc1)OCc1ccccc1
InChIKey: JIJJAEDYERZRJB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 553.66, ALogP 5.62, HBA 6, HBD 3, PSA 108.58, QED 0.2
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3cc(-c4ccc(CNC(=O)OCc5cccnc5)cc4)n[nH]3)cc2)CC1
InChIKey: UYKQCKLULNMAQI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 525.61, ALogP 3.9, HBA 7, HBD 3, PSA 115.48, QED 0.32
Compound (SMILES): O=C(NCc1ccc(-c2cc(NC(=O)c3ccc(OCCN4CCCC4)cc3)[nH]n2)cc1)OCc1cccnc1
InChIKey: QSHCYUWYCJJVRK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 540.62, ALogP 4.63, HBA 7, HBD 3, PSA 121.47, QED 0.25
Compound (SMILES): O=C(NCc1ccc(-c2cc(NC(=O)c3ccc(OCCN4CCOCC4)cc3)[nH]n2)cc1)OCc1cccnc1
InChIKey: JOUDYLFKJIFHRC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 556.62, ALogP 3.86, HBA 8, HBD 3, PSA 130.7, QED 0.25
Compound (SMILES): Cc1cc(COC(=O)NCc2ccc(-c3cc(NC(=O)c4ccc(N5CCN(C)CC5)cc4)[nH]n3)cc2)no1
InChIKey: RRLMXJYNEGEVPP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 529.6, ALogP 3.8, HBA 8, HBD 3, PSA 128.62, QED 0.31
Compound (SMILES): Cc1cc(COC(=O)NCc2ccc(-c3cc(NC(=O)c4ccc(OCCN5CCCC5)cc4)[nH]n3)cc2)no1
InChIKey: JCKZGURUGPXEEO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 544.61, ALogP 4.53, HBA 8, HBD 3, PSA 134.61, QED 0.25
Compound (SMILES): Cc1cc(COC(=O)NCc2ccc(-c3cc(NC(=O)c4ccc(OCCN5CCOCC5)cc4)[nH]n3)cc2)no1
InChIKey: AMJQDHGVBVICLP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 560.61, ALogP 3.76, HBA 9, HBD 3, PSA 143.84, QED 0.25
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3cc(-c4ccc(CNS(=O)(=O)c5ccccc5)cc4)n[nH]3)cc2)CC1
InChIKey: WFYFFAMAONWHGA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 530.65, ALogP 3.56, HBA 6, HBD 3, PSA 110.43, QED 0.32
Compound (SMILES): Cc1nc(Nc2cc(-c3ccc(CNC(=O)OCc4ccccc4)cc3)n[nH]2)cc(N2CCN(C)CC2)n1
InChIKey: HRNJXVNMZJIOTD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 512.62, ALogP 4.1, HBA 8, HBD 3, PSA 111.3, QED 0.32
Compound (SMILES): Cc1nc(Nc2cc(-c3ccc(CNC(=O)OCc4cccnc4)cc3)n[nH]2)cc(N2CCN(C)CC2)n1
InChIKey: QWIZDNILTWWLHJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 513.61, ALogP 3.49, HBA 9, HBD 3, PSA 124.19, QED 0.32
Compound (SMILES): Cc1nc(Nc2cc(-c3ccc(CNC(=O)OCc4cc(C)on4)cc3)n[nH]2)cc(N2CCN(C)CC2)n1
InChIKey: YNZOLBKDNBDZEC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 517.59, ALogP 3.39, HBA 10, HBD 3, PSA 137.33, QED 0.32
Compound (SMILES): Cc1nc(Nc2cc(-c3ccc(CNC(=O)OCc4ccccc4)cc3)n[nH]2)cc(N2CCN(CCO)CC2)n1
InChIKey: APKGZIMGNRKAIK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 542.64, ALogP 3.46, HBA 9, HBD 4, PSA 131.53, QED 0.24
Compound (SMILES): CCC[C@@H]1NC(=O)[C@H](C)NC(=O)C[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: LHUGWXWDPVKZOS-DBXVSBKESA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant HDAC2 using Ac-Lys(Ac)-AMC as substrate after 30 mins by fluorescence analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 483.61, ALogP 1.92, HBA 4, HBD 5, PSA 132.19, QED 0.43
Compound (SMILES): CCC[C@@H]1NC(=O)[C@H](C)NC(=O)C[C@H](CC(C)C)NC(=O)[C@H](Cc2cn(CN(C)C)c3ccccc23)NC1=O
InChIKey: OEZSNGIQMOKVLE-OHCFRWENSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant HDAC2 using Ac-Lys(Ac)-AMC as substrate after 30 mins by fluorescence analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 540.71, ALogP 1.91, HBA 6, HBD 4, PSA 124.57, QED 0.41
Compound (SMILES): O=C(Nc1ccccn1)[C@]12C[C@H]1/C(=N\O)c1ccccc1O2
InChIKey: NAPZSTOOVHXHKA-UPDNOGQMSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation activity at mGlu1 receptor
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 295.3, ALogP 2.05, HBA 5, HBD 2, PSA 83.81, QED 0.66
Compound (SMILES): Cc1nc(Nc2cc(-c3ccc(CNC(=O)OCc4cccnc4)cc3)n[nH]2)cc(N2CCN(CCO)CC2)n1
InChIKey: DLDQLFJKMNRZQR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 543.63, ALogP 2.85, HBA 10, HBD 4, PSA 144.42, QED 0.24
Compound (SMILES): Cc1nc(Nc2cc(-c3ccc(CNC(=O)OCc4cc(C)on4)cc3)n[nH]2)cc(N2CCN(CCO)CC2)n1
InChIKey: YALRSSKMFGDNEE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 547.62, ALogP 2.76, HBA 11, HBD 4, PSA 157.56, QED 0.23
Compound (SMILES): Cc1nc(Nc2cc(-c3ccc(CNC(=O)OCc4ccccc4)cc3)n[nH]2)cc(N2CCNCC2)n1
InChIKey: ZNXFJCPQRCAINI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 498.59, ALogP 3.75, HBA 8, HBD 4, PSA 120.09, QED 0.29
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1
InChIKey: SCHYNEBURMLCDS-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125]AB-MECA binding to human Adenosine A3 receptor expressed in HEK cells
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 315.37, ALogP 2.66, HBA 5, HBD 1, PSA 64.63, QED 0.87
Compound (SMILES): COc1ccc(C(=O)N(C)c2nc(-c3cc(NC(C)C)ncn3)cs2)cc1
InChIKey: SQRKGSZJVPRTRN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [11C]-ABP688 from mGluR5 in Sprague-Dawley rat brain homogenates after 1 hr by gamma counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.48, ALogP 3.71, HBA 7, HBD 1, PSA 80.24, QED 0.7
Compound (SMILES): CC(C)Nc1cc(-c2csc(N(C)C(=O)c3ccc(OCCF)cc3)n2)ncn1
InChIKey: ONJVXOJTVDZPDY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [11C]-ABP688 from mGluR5 in Sprague-Dawley rat brain homogenates after 1 hr by gamma counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.49, ALogP 4.05, HBA 7, HBD 1, PSA 80.24, QED 0.6
Compound (SMILES): CC(C)Nc1cc(-c2csc(N(C)C(=O)c3ccc(OCCCF)cc3)n2)ncn1
InChIKey: DPLQZLXKLQTGRU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [11C]-ABP688 from mGluR5 in Sprague-Dawley rat brain homogenates after 1 hr by gamma counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.52, ALogP 4.44, HBA 7, HBD 1, PSA 80.24, QED 0.51
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CS(=O)(=O)CC3)cc1
InChIKey: NLFYWTSGSCFECR-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR-mediated AKT phosphorylation at Ser473 by cell based assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 445.55, ALogP 1.98, HBA 7, HBD 2, PSA 113.52, QED 0.74
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4C[C@H]5CC[C@@H](C4)O5)n2)CS(=O)(=O)CC3)cc1
InChIKey: LZDMNDUELOWCFW-CALCHBBNSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR-mediated AKT phosphorylation at Ser473 by cell based assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 457.56, ALogP 2.12, HBA 7, HBD 2, PSA 113.52, QED 0.72
Compound (SMILES): COc1ccc2c(c1)Sc1cc([N+](=O)[O-])ccc1N2
InChIKey: FOAQLYANOPOQFD-UHFFFAOYSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Binding affinity to recombinant human alpha-syn aggregates assessed as dissociation constant by SPR analysis
Measurement: Kd = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 274.3, ALogP 3.81, HBA 5, HBD 1, PSA 64.4, QED 0.57
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)C1CCCCC1
InChIKey: WZRFLSDVFPIXOV-LRQRDZAKSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of 5-FAM-conjugated AVP-diPhe-FAM from XIAP BIR2 domain after 30 mins by fluorescence polarization-based competition assay
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 498.65, ALogP 2.81, HBA 7, HBD 3, PSA 116.32, QED 0.52
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-]
InChIKey: GVJKLSTZIFMTKH-CQSZACIVSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to N-terminus 8X His-tagged human Mcl1 expressed in Escherichia coli BL21 (DE3) cells after 2 hrs by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 424.55, ALogP 2.77, HBA 7, HBD 2, PSA 118.57, QED 0.34
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(c4cccc(-c5c(-c6ccc(Cl)cc6)cn(CC[C@H](O)CO)c5C(=O)NCCCN5CCN(C)CC5)c4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: FKSAZZWWDLYDMN-HJYXLOCKSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to N-terminus 8X His-tagged human Bcl-xL expressed in Escherichia coli BL21 (DE3) cells after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 1135.85
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc(-c5c(-c6ccc(Cl)cc6)cn(CC[C@H](O)CO)c5C(=O)NCCCN5CCN(C)CC5)c4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: AZRPBJJCYWPDIM-HJYXLOCKSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to N-terminus 8X His-tagged human Bcl-xL expressed in Escherichia coli BL21 (DE3) cells after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 1107.84
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(-c3cn(-c4cccc(-c5c(-c6ccc(Cl)cc6)cn(CC[C@H](O)CO)c5C(=O)NCCCN5CCN(C)CC5)c4)nn3)cc2)cc1[N+](=O)[O-]
InChIKey: GJGYICHDLCLZAL-VMPLJPCKSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to N-terminus 8X His-tagged human Bcl-xL expressed in Escherichia coli BL21 (DE3) cells after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 1090.77
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(C#Cc3cccc(-c4c(-c5ccc(Cl)cc5)cn(CC[C@H](O)CO)c4C(=O)NCCCN4CCN(C)CC4)c3)cc2)cc1[N+](=O)[O-]
InChIKey: LEDIEZNRMKDWOE-ZYIRWWKFSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to N-terminus 8X His-tagged human Bcl-xL expressed in Escherichia coli BL21 (DE3) cells after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 1075.75
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(C#Cc3cccc(-c4c(-c5ccc(Cl)cc5)cn(CC[C@H](O)CO)c4C(=O)NCCCN4CCN(C)CC4)c3)cc2)cc1[N+](=O)[O-]
InChIKey: NYDLJIKNIQGBPE-ZYIRWWKFSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to N-terminus 8X His-tagged human Bcl-xL expressed in Escherichia coli BL21 (DE3) cells after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 1047.74
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(NCCNc3cccc(-c4c(-c5ccc(Cl)cc5)cn(CC[C@H](O)CO)c4C(=O)NCCCN4CCN(C)CC4)c3)cc2)cc1[N+](=O)[O-]
InChIKey: RQFQHOKXKYUOCL-ZYIRWWKFSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to N-terminus 8X His-tagged human Bcl-xL expressed in Escherichia coli BL21 (DE3) cells after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 44.1 nM (pChEMBL 7.360000133514404)
Descriptors: MW 1081.81
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(N3CCN(c4ccc(-c5c(-c6ccc(Cl)cc6)cn(CC[C@H](O)CO)c5C(=O)NCCCN5CCN(C)CC5)cc4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: VPEQHABIEQEEOE-HJYXLOCKSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to N-terminus 8X His-tagged human Bcl-xL expressed in Escherichia coli BL21 (DE3) cells after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 1107.84
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: YOBQZXHKWPNPCD-PGUFJCEWSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to N-terminus 8X His-tagged human Bcl-xL expressed in Escherichia coli BL21 (DE3) cells after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 88.3 nM (pChEMBL 7.050000190734863)
Descriptors: MW 785.44, ALogP 8.56, HBA 9, HBD 2, PSA 111.06, QED 0.06
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(N3CCNCC3)cc2)cc1[N+](=O)[O-]
InChIKey: CVFFUCGJYBTGIV-HSZRJFAPSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to N-terminus 8X His-tagged human Mcl1 expressed in Escherichia coli BL21 (DE3) cells after 2 hrs by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 584.77, ALogP 4.33, HBA 9, HBD 3, PSA 119.85, QED 0.15
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc(-c5c(-c6ccc(Cl)cc6)cn(C)c5C(=O)NCCCN5CCN(C)CC5)c4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: QFNAQQXPLODJBZ-USYZEHPZSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to N-terminus 8X His-tagged human Bcl-xL expressed in Escherichia coli BL21 (DE3) cells after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 1033.77
Compound (SMILES): CNC(=O)c1c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN(C)C)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)cn1C
InChIKey: ZIRYKEIWOXYRQB-DIPNUNPCSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to N-terminus 8X His-tagged human Bcl-xL expressed in Escherichia coli BL21 (DE3) cells after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 907.56, ALogP 8.93, HBA 11, HBD 3, PSA 145.09, QED 0.05
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc(-c5cn(C)cc5-c5ccc(Cl)cc5)c4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: FFISMHZMMHJWNJ-DIPNUNPCSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to N-terminus 8X His-tagged human Bcl-xL expressed in Escherichia coli BL21 (DE3) cells after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 34.4 nM (pChEMBL 7.460000038146973)
Descriptors: MW 850.51, ALogP 9.57, HBA 10, HBD 2, PSA 115.99, QED 0.06
Compound (SMILES): CCOC(=O)c1c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN(C)C)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)cn1C
InChIKey: UUSBITGVSBSITP-KXQOOQHDSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to N-terminus 8X His-tagged human Bcl-xL expressed in Escherichia coli BL21 (DE3) cells after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 922.57, ALogP 9.75, HBA 12, HBD 2, PSA 142.29, QED 0.04
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc(-c5c(-c6ccc(Cl)cc6)cn(C)c5C(=O)O)c4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: SKQDXOIHVDYYHR-PSXMRANNSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to N-terminus 8X His-tagged human Bcl-xL expressed in Escherichia coli BL21 (DE3) cells after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 894.52, ALogP 9.27, HBA 11, HBD 3, PSA 153.29, QED 0.05
Compound (SMILES): CCc1c(-c2ccc(Cl)cc2)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN(C)C)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c(C(=O)O)n1C
InChIKey: JSQHULXAAXJOKC-DIPNUNPCSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to N-terminus 8X His-tagged human Bcl-xL expressed in Escherichia coli BL21 (DE3) cells after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 922.57, ALogP 9.83, HBA 11, HBD 3, PSA 153.29, QED 0.04
Compound (SMILES): CSc1ccccc1Nc1nc(N2CCN(C3CCNCC3)CC2)nc2c(NCC3CC3)ncnc12
InChIKey: QEMQWMRZJAAQSZ-UHFFFAOYSA-N
Target: Activin receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: P36896
Assay: Inhibition of ALK4 by FRET assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 505.7, ALogP 3.58, HBA 10, HBD 3, PSA 94.13, QED 0.39
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)O
InChIKey: LLRWJXJQZPQPFC-OTJDKZKGSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at C3a receptor in dbcAMP differentiated human U937 cells assessed as increase in intracellular calcium using Fluo-R staining by microplate reader
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 1999.32