lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC/N=C(\S)Nc1ccccc1Cl)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: OKEGIDZDURUXBC-CUPIEXAXSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Binding affinity for Cholecystokinin type A receptor in guinea pig pancreas by using [125I]BH-CCK-8 as radioligand
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 863.44, ALogP 4.48, HBA 8, HBD 9, PSA 246.2, QED 0.03
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)Nc1c(Cl)cccc1Cl)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: KHWZCRXHFHMMTG-YRCZKMHPSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Binding affinity for Cholecystokinin type A receptor in guinea pig pancreas by using [125I]BH-CCK-8 as radioligand
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 881.82, ALogP 4.56, HBA 8, HBD 9, PSA 262.94, QED 0.06
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)Nc1ccc(C(F)(F)F)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: UJDLCWLDOCNQKH-CUPIEXAXSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Binding affinity for Cholecystokinin type A receptor in guinea pig pancreas by using [125I]BH-CCK-8 as radioligand
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 880.92, ALogP 4.27, HBA 8, HBD 9, PSA 262.94, QED 0.06
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)Nc1cccc2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: PNHJCRWPNGBGJB-ZQWQDMLBSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Binding affinity for Cholecystokinin type A receptor in guinea pig pancreas by using [125I]BH-CCK-8 as radioligand
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 862.99, ALogP 4.41, HBA 8, HBD 9, PSA 262.94, QED 0.05
Compound (SMILES): COc1cccc(CNC(=O)[C@@H]2CCCN2C(=O)C(N)C(c2ccccc2)c2ccccc2)c1OC
InChIKey: ZQDGLGFKYPXUCU-ZZHFZYNASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 487.6, ALogP 3.47, HBA 5, HBD 2, PSA 93.89, QED 0.48
Compound (SMILES): Cc1cccc2c1OP(=O)(OC[C@H]1O[C@@H](N3CC(/C=C/Br)C(=O)NC3=O)C[C@@H]1O)OC2
InChIKey: UDWOLYHOUMANKY-PCPPVXDQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibitory activity towards Electrophorus electricus acetylcholinesterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 517.27, ALogP 2.58, HBA 8, HBD 2, PSA 123.63, QED 0.57
Compound (SMILES): Cc1cccc2c1OP(=O)(OC[C@H]1O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]1O)OC2
InChIKey: OMJHRNDSKIJAMX-SYRLMVSXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibitory activity towards Electrophorus electricus acetylcholinesterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 424.35, ALogP 1.54, HBA 9, HBD 2, PSA 129.08, QED 0.71
Compound (SMILES): Cc1cccc2c1OP(=O)(OC[C@H]1O[C@@H](n3cc(F)c(=O)[nH]c3=O)C[C@@H]1O)OC2
InChIKey: DBYXXPDVBXGZQA-XDBDKROASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibitory activity towards Electrophorus electricus acetylcholinesterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 428.31, ALogP 1.37, HBA 9, HBD 2, PSA 129.08, QED 0.7
Compound (SMILES): NC(C(=O)N1CCC[C@H]1C(=O)NCC1CCCCC1)C(c1ccccc1)c1ccccc1
InChIKey: TUWZVCKUYHWNBJ-LFQPHHBNSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards thrombin
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 433.6, ALogP 3.83, HBA 3, HBD 2, PSA 75.43, QED 0.7
Compound (SMILES): NC(C(=O)N1CCC[C@H]1C(=O)NCc1cccc(Cl)c1Cl)C(c1ccccc1)c1ccccc1
InChIKey: XKTFBARBMJMPTK-XADRRFQNSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 496.44, ALogP 4.76, HBA 3, HBD 2, PSA 75.43, QED 0.5
Compound (SMILES): CC(=O)N[C@H](C(=O)NC1(C(=O)N[C@@H](CC(N)=O)C(N)=O)CCCCC1)c1ccc(OP(=O)(O)O)cc1
InChIKey: RCDCXHOAJXNOGI-RDJZCZTQSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of Grb2-SH2 domain binding to phospho-EGF receptor intracellular C-terminal domain
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 527.47, ALogP -1, HBA 7, HBD 7, PSA 240.24, QED 0.17
Compound (SMILES): CC(=O)N[C@H](C(=O)NC1(C(=O)N[C@@H](CC(N)=O)C(N)=O)CCCC1)c1ccc(OP(=O)(O)O)cc1
InChIKey: LQTBFYRJYPVRAW-HOCLYGCPSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of Grb2-SH2 domain binding to phospho-EGF receptor intracellular C-terminal domain
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 513.44, ALogP -1.39, HBA 7, HBD 7, PSA 240.24, QED 0.17
Compound (SMILES): CC(=O)N[C@H](C(=O)NC1(C(=O)N[C@@H](CC(N)=O)C(N)=O)CCCCCC1)c1ccc(OP(=O)(O)O)cc1
InChIKey: APNLJGQOABCEJE-WMZOPIPTSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of Grb2-SH2 domain binding to phospho-EGF receptor intracellular C-terminal domain
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 541.5, ALogP -0.61, HBA 7, HBD 7, PSA 240.24, QED 0.14
Compound (SMILES): Cc1ccc(C)c(CNC(=O)[C@@H]2CCCN2C(=O)C(N)C(c2ccccc2)c2ccccc2)c1
InChIKey: CCNUHRBZPSRBGO-PVCWFJFTSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 455.6, ALogP 4.07, HBA 3, HBD 2, PSA 75.43, QED 0.56
Compound (SMILES): NC(C(=O)N1CCC[C@H]1C(=O)NCc1cccc(Cl)c1)C(c1ccccc1)c1ccccc1
InChIKey: LJTKFVOSAVCILF-LFQPHHBNSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 461.99, ALogP 4.11, HBA 3, HBD 2, PSA 75.43, QED 0.56
Compound (SMILES): NC(C(=O)N1CCC[C@H]1C(=O)NCc1ccc(S(N)(=O)=O)cc1)C(c1ccccc1)c1ccccc1
InChIKey: PMYHFLOBZXJRBP-LFQPHHBNSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 506.63, ALogP 2.1, HBA 5, HBD 3, PSA 135.59, QED 0.43
Compound (SMILES): Cc1cccc(CNC(=O)[C@@H]2CCCN2C(=O)C(N)C(c2ccccc2)c2ccccc2)c1
InChIKey: HIKMLZGDNIUJMD-QSAPEBAKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 441.58, ALogP 3.76, HBA 3, HBD 2, PSA 75.43, QED 0.59
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N1CC(=O)N[C@H](Cc2c[nH]c3ccccc23)C1=O
InChIKey: GHTPYYUCGWNRAW-SSUZURRFSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Tested for displacement of [125I]-CCK-8 from Gastrin/Cholecystokinin type B receptor in rat brain.
Measurement: IC50 = 37.7 nM (pChEMBL 7.420000076293945)
Descriptors: MW 618.69, ALogP 0.62, HBA 6, HBD 6, PSA 203.79, QED 0.15
Compound (SMILES): CC(C)C[C@H](NC(=O)C(C)Nc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: HHHCHMWEUVMQER-STJKYJJHSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of Caspase-1 enzyme
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 427.5, ALogP 1.92, HBA 6, HBD 4, PSA 116.76, QED 0.48
Compound (SMILES): COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1
InChIKey: JJRVOOACXKINQH-HBLAKGRZSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against human plasma renin
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 852.06, ALogP 2.55, HBA 10, HBD 7, PSA 229.33, QED 0.07
Compound (SMILES): CC(C)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(N)=O
InChIKey: JXZJQCOOEKBBSR-XRSSCVGRSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against human plasma renin
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 781.01, ALogP 2.04, HBA 8, HBD 8, PSA 229.05, QED 0.08
Compound (SMILES): COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(C)C
InChIKey: DSCXIZPJMCKRIK-XJBRGVOTSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against human plasma renin
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 796.02, ALogP 2.73, HBA 9, HBD 7, PSA 212.26, QED 0.08
Compound (SMILES): COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
InChIKey: JVHYJYRMDZDSFP-HCQDFYHWSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against man plasma renin
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 890.09, ALogP 4.05, HBA 10, HBD 9, PSA 253.07, QED 0.05
Compound (SMILES): COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(C)(C)C
InChIKey: KRISBXWBBVUZGV-XJBRGVOTSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against human plasma renin
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 810.05, ALogP 3.12, HBA 9, HBD 7, PSA 212.26, QED 0.08
Compound (SMILES): COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(C)=O
InChIKey: QXTJWKGAYDYVPT-OLPQHFNPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin
Measurement: IC50 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 753.94, ALogP 1.7, HBA 9, HBD 7, PSA 212.26, QED 0.09
Compound (SMILES): COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: WPCFURQHDKJTAG-UIMAKAFSSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against human plasma renin
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 846.04, ALogP 3.49, HBA 10, HBD 7, PSA 221.49, QED 0.07
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)[C@@H](O)CC(=O)O
InChIKey: HFNYGDLEULFDOF-HBLAKGRZSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against human plasma renin
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 832.01, ALogP 3.4, HBA 9, HBD 8, PSA 232.49, QED 0.07
Compound (SMILES): COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)N(C)C(=O)OC(C)(C)C
InChIKey: URGZJJZACMROIV-XJBRGVOTSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against human plasma renin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 826.05, ALogP 3.43, HBA 10, HBD 6, PSA 212.7, QED 0.1
Compound (SMILES): COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: SPRCTPAQWGCNES-XRSSCVGRSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against human plasma renin
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 795.98, ALogP 2.76, HBA 10, HBD 6, PSA 212.7, QED 0.1
Compound (SMILES): COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)CCNC(=O)OCc1ccccc1
InChIKey: OHACZARSUJUIBA-HBLAKGRZSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against human plasma renin
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 943.13, ALogP 1.14, HBA 13, HBD 9, PSA 296.34, QED 0.05
Compound (SMILES): COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: HVJKKUSHHCSGEI-XKDADYKASA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against human plasma renin
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 885.07, ALogP 3.97, HBA 10, HBD 8, PSA 237.28, QED 0.05
Compound (SMILES): COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC12CC3CC(CC(C3)C1)C2
InChIKey: LOGPOWZDQKSNSA-UMQJNBGPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against human plasma renin
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 890.13, ALogP 4.26, HBA 10, HBD 7, PSA 221.49, QED 0.08
Compound (SMILES): COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1)C(C)C
InChIKey: UHKQQGQTVTZNSN-VGXZEHLRSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against human plasma renin
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 813.99, ALogP 2.61, HBA 11, HBD 8, PSA 241.72, QED 0.08
Compound (SMILES): COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
InChIKey: QWBOCOHZLMYOIA-PTQLHCGHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against human plasma renin
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 841.02, ALogP 2.3, HBA 11, HBD 9, PSA 265.96, QED 0.07
Compound (SMILES): COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)C(C)C
InChIKey: OBRHZWCYAVPXND-AJUYTZQHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against human plasma renin
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 837.03, ALogP 3.39, HBA 10, HBD 8, PSA 237.28, QED 0.06
Compound (SMILES): Cc1ccccc1CNC(=O)[C@@H]1CCCN1C(=O)C(N)C(c1ccccc1)c1ccccc1
InChIKey: HLVAOWTYCSGYKJ-QSAPEBAKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 441.57, ALogP 3.76, HBA 3, HBD 2, PSA 75.43, QED 0.59
Compound (SMILES): COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@](C)(Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: ASEFDWGOBWNUTF-HDFZTPQBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against human plasma renin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 826.05, ALogP 3.48, HBA 10, HBD 7, PSA 221.49, QED 0.09
Compound (SMILES): COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: GDWNAJGFHLZQOE-XRSSCVGRSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against human plasma renin
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 812.02, ALogP 3.09, HBA 10, HBD 7, PSA 221.49, QED 0.09
Compound (SMILES): COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)CCNC(=O)OC(C)(C)C
InChIKey: GPZWGPXVZPGJSK-CNHYKFQWSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against human plasma renin
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 919.15, ALogP 2.01, HBA 12, HBD 8, PSA 267.66, QED 0.06
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CC1(SCCC(N)=O)CCCCC1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc1ccc(N=[N+]=[N-])c(I)c1)C(N)=O)[C@@H](C)O
InChIKey: ORTRBWOVPIJDMA-NJHUCNMDSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity towards OT receptor in CHO cells expressing the human OT receptor
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 1364.4
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)CC1(SCCC(N)=O)CCCCC1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc1ccc(N=[N+]=[N-])c(I)c1)C(N)=O)[C@@H](C)O
InChIKey: QCTGMXVVKPQUMV-BLOFYBOVSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Dissociation constant value for human OT-receptor
Measurement: Kd = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 1378.43
Compound (SMILES): COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1
InChIKey: UQRLTDGJFDZWII-KBTJZILRSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against human plasma renin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 797.99, ALogP 3.22, HBA 10, HBD 7, PSA 221.49, QED 0.09
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)O
InChIKey: WHOPFGFKWFYQSR-VJBGVNKVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against human plasma renin
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 747.98, ALogP 2.59, HBA 8, HBD 8, PSA 223.26, QED 0.07
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)O
InChIKey: FMSNHXJMQQDQDP-CXZRMZRFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against human plasma renin
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 763.97, ALogP 2.95, HBA 9, HBD 8, PSA 232.49, QED 0.08
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)OC
InChIKey: WZHKLEDIWDFXHV-RQKKIUEJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against human plasma renin
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 677.88, ALogP 1.47, HBA 9, HBD 7, PSA 209.18, QED 0.09
Compound (SMILES): COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(C)C
InChIKey: PMIWDBHJHMQBCF-QBDURWQSSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against human plasma renin
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 719.92, ALogP 1.51, HBA 9, HBD 7, PSA 212.26, QED 0.09
Compound (SMILES): Cc1cn(CC[C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIKey: NCTOIMQJTKGFPX-LPEHRKFASA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Dihydrofolate reductase from Pneumocystis carinii was evaluated using 90 uM dihydrofolic acid as substrate
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 350.26, ALogP -1.14, HBA 7, HBD 4, PSA 151.08, QED 0.47
Compound (SMILES): CCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)OC
InChIKey: KCTRPWIZEWKQHY-RQKKIUEJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against human plasma renin
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 721.89, ALogP 1.48, HBA 10, HBD 7, PSA 221.49, QED 0.09
Compound (SMILES): CCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)OC
InChIKey: BTIJRGLHWQSSBG-CXZRMZRFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin
Measurement: IC50 = 51.29 nM (pChEMBL 7.289999961853027)
Descriptors: MW 763.97, ALogP 2.65, HBA 10, HBD 7, PSA 221.49, QED 0.09
Compound (SMILES): Cc1c(C)c(CNC(=O)[C@@H]2CCCN2C(=O)C(N)C(c2ccccc2)c2ccccc2)c(C)c(C)c1CN
InChIKey: WQVNIMGPTXTIGL-MBCWZBCWSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 512.7, ALogP 4.15, HBA 4, HBD 3, PSA 101.45, QED 0.42
Compound (SMILES): COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC12CC3CC(CC(C3)C1)C2)NC(=O)OC(C)(C)C
InChIKey: DLVFMDJVJLFXDL-JLVLYQIOSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against human plasma renin
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 860.11, ALogP 3.18, HBA 11, HBD 8, PSA 250.17, QED 0.08
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)OC
InChIKey: VAFZPVTYYFBEQS-AXBVTYBQSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against human plasma renin
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 767.97, ALogP 1.62, HBA 11, HBD 8, PSA 250.17, QED 0.08
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)OC
InChIKey: WBHAHKAAUWGEAL-WKXYWZNJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against human plasma renin
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 812.02, ALogP 3.3, HBA 10, HBD 7, PSA 221.49, QED 0.08
Compound (SMILES): COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(C)C
InChIKey: ZDBDYWIUDUGEDZ-UBRBMPCJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against human plasma renin
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 762, ALogP 2.53, HBA 9, HBD 7, PSA 212.26, QED 0.08
Compound (SMILES): CCC[C@H](N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)OC)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC(=O)CC(C)C
InChIKey: XQQBRFKXMJQQJG-VJBGVNKVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against human plasma renin
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 747.98, ALogP 2.29, HBA 10, HBD 7, PSA 212.26, QED 0.08
Compound (SMILES): Cc1cn([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O2)c(=O)n(CC(=O)OCc2ccccc2)c1=O
InChIKey: XJGABQAQKYATOA-JIMJEQGWSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Effective concentration required to inhibit HIV-1 induced cytopathicity by 50% in CEM cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 618.92
Compound (SMILES): Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CC(=O)O)c1=O
InChIKey: UVXMXEBUOPGXBG-XKVFNRALSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Effective concentration required to inhibit HIV-1 induced cytopathicity by 50% in CEM cells
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 430.53
Compound (SMILES): Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CC(=O)O)c1=O
InChIKey: CPDZFNQNOYQHDH-XLBJILASSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Effective concentration required to inhibit HIV-1 induced cytopathicity by 50% in CEM cells
Measurement: EC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 544.79
Compound (SMILES): Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CC(=O)OCc2ccccc2)c1=O
InChIKey: SEBXXWGNVSZTGZ-CSEBVFCESA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Effective concentration required to inhibit HIV-1 induced cytopathicity by 50% in CEM cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 749.18
Compound (SMILES): Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CC(=O)O)c1=O
InChIKey: HSRHKBARXBESOI-IGGXFAESSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Effective concentration required to inhibit HIV-1 induced cytopathicity by 50% in CEM cells
Measurement: EC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 659.06
Compound (SMILES): Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)c(=O)n(CC(=O)OCc2ccccc2)c1=O
InChIKey: DSMZZXLAGCGJQG-GTVIQNQPSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Effective concentration required to inhibit HIV-1 induced cytopathicity by 50% in CEM cells
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 634.92
Compound (SMILES): Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)c(=O)n(CC(=O)O)c1=O
InChIKey: QRBGBJXBTGHYMS-XLBJILASSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Effective concentration required to inhibit HIV-1 induced cytopathicity by 50% in CEM cells
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 544.79
Compound (SMILES): Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CC(=O)OCc2ccccc2)c1=O
InChIKey: UDHGWZLFFYNWRQ-KTDPBYDISA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Effective concentration required to inhibit HIV-1 induced cytopathicity by 50% in CEM cells
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 520.66
Compound (SMILES): Cc1cn([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O2)c(=O)n(CC(=O)O)c1=O
InChIKey: AXLGPTBFHIGEMJ-IPMKNSEASA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Effective concentration required to inhibit HIV-1 induced cytopathicity by 50% in CEM cells
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 528.8
Compound (SMILES): Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CC(=O)OCc2ccccc2)c1=O
InChIKey: GJLXPBUYTOEBFF-GTVIQNQPSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Effective concentration required to inhibit HIV-1 induced cytopathicity by 50% in CEM cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 634.92
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)N/C=C/S(=O)(=O)c1ccccc1)C(=O)NC(=O)NN1CCOCC1
InChIKey: GMUXXTCOBZDVFS-DJCCSWQUSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Compound is evaluated for inhibitory potency against cathepsin B
Measurement: Ki = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 585.73, ALogP 2.13, HBA 8, HBD 4, PSA 145.94, QED 0.28
Compound (SMILES): O=C(NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCc1ccccc1)N/C=C/S(=O)(=O)c1ccccc1)NN1CCOCC1
InChIKey: FTIOVWREOPMZPW-KJVOBPOCSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Compound is evaluated for inhibitory potency against cathepsin B
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 619.74, ALogP 2.32, HBA 8, HBD 4, PSA 145.94, QED 0.23
Compound (SMILES): O=C(NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCc1ccccc1)N/C=C/S(=O)(=O)c1ccc2ccccc2c1)NN1CCOCC1
InChIKey: PCJKSKCBOVMYIJ-AXSJAOQOSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Compound is evaluated for inhibitory potency against cathepsin B
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 719.86, ALogP 4.63, HBA 8, HBD 4, PSA 145.94, QED 0.14
Compound (SMILES): O=C(NC(=O)[C@H](Cc1cc(I)c(O)c(I)c1)NC(=O)[C@H](CCc1ccccc1)N/C=C/S(=O)(=O)c1ccccc1)NN1CCOCC1
InChIKey: XPHGAFFNQRJBJN-TYINNCGASA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Compound is evaluated for inhibition kinetic constant Ki for the cathepsin B
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 887.53, ALogP 3.24, HBA 9, HBD 5, PSA 166.17, QED 0.16
Compound (SMILES): CC(C)(C)OC(=O)NCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NCEZLTGXSCIBMC-KRCBVYEFSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Apparent affinity to inhibit binding of [3H]pCCK-8 to Cholecystokinin type B receptor of guinea pig brain membranes
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 779.89, ALogP 2.57, HBA 9, HBD 8, PSA 260.14, QED 0.09
Compound (SMILES): CC(C)(C)OC(=O)NCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: XGGKOFXFPUUUAC-FKBYEOEOSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Apparent affinity to inhibit binding of [3H]pCCK-8 to Cholecystokinin type B receptor of guinea pig brain membranes
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 632.72, ALogP 1.84, HBA 8, HBD 7, PSA 231.04, QED 0.15
Compound (SMILES): CO[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1cnc2c(N)ncnc21
InChIKey: OARVGPYQJRLYFE-IOSLPCCCSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: Agonist activity at human P2X1R expressing CHO cells assessed as reduction in intracellular Ca2+ influx pretreated with Fluo-4 for 1 hr followed by compound addition and further incubated for 30 mins in presence of ATP by multimode plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 521.21, ALogP -0.97, HBA 14, HBD 6, PSA 268.13, QED 0.22
Compound (SMILES): CC(=O)c1ccc(NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc1
InChIKey: DJKJNQXZDZNJFO-ZYADHFCISA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Displacement of [125I]- BH-CCK-8 from Cholecystokinin type A receptor of guinea pig pancreas
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 854.96, ALogP 3.46, HBA 9, HBD 9, PSA 280.01, QED 0.04
Compound (SMILES): CC(=O)c1cccc(NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)c1
InChIKey: DFEYLEJPVYHCDP-ZYADHFCISA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Binding affinity towards cholecystokinin type A receptor in guinea pig pancreas by using [125I]BH-CCK-8 as radioligand
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 854.96, ALogP 3.46, HBA 9, HBD 9, PSA 280.01, QED 0.04
Compound (SMILES): O=C[C@H](CC(=O)O)NC(=O)C1CCCN2C(=O)CC[C@H](NC(=O)c3ccccc3F)C(=O)N12
InChIKey: KXAUXHBXAIZBIR-MUWBKCKESA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Dissociation constant for inhibition of caspase-1
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 462.43, ALogP -0.39, HBA 6, HBD 3, PSA 153.19, QED 0.47
Compound (SMILES): CSCC[C@H](NC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
InChIKey: YJLASMHQYTVHNC-FWEHEUNISA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibitory activity against Cholecystokinin type B receptor using [125I]- BH-CCK-8 as radioligand in cortex tissue of guinea pig
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 739.85, ALogP 1.72, HBA 9, HBD 8, PSA 250.91, QED 0.1
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)Nc1ccccc1[N+](=O)[O-])C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: DOABBONQBBUCRN-YRCZKMHPSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Binding affinity for Cholecystokinin type A receptor in guinea pig pancreas by using [125I]BH-CCK-8 as radioligand
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 857.92, ALogP 3.16, HBA 10, HBD 9, PSA 306.08, QED 0.03
Compound (SMILES): COC(=O)c1ccc(NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc1
InChIKey: PRRXSIHCBMVPMH-BBACVFHCSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Displacement of [125I]- BH-CCK-8 from Cholecystokinin type A receptor of guinea pig pancreas
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 870.96, ALogP 3.04, HBA 10, HBD 9, PSA 289.24, QED 0.04
Compound (SMILES): COC(=O)c1cccc(NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)c1
InChIKey: YJMMQRORYCUFDF-BBACVFHCSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Binding affinity towards cholecystokinin type A receptor in guinea pig pancreas by using [125I]BH-CCK-8 as radioligand
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 870.96, ALogP 3.04, HBA 10, HBD 9, PSA 289.24, QED 0.04
Compound (SMILES): COC(=O)c1ccccc1NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: VPUXVVVESQSCDH-BBACVFHCSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Binding affinity for Cholecystokinin type A receptor in guinea pig pancreas by using [125I]BH-CCK-8 as radioligand
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 870.96, ALogP 3.04, HBA 10, HBD 9, PSA 289.24, QED 0.04
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)Nc1cccc([N+](=O)[O-])c1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: SZOFWXBIAXWSAL-CUPIEXAXSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Displacement of [125I]- BH-CCK-8 from Cholecystokinin type A receptor of guinea pig pancreas
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 857.92, ALogP 3.16, HBA 10, HBD 9, PSA 306.08, QED 0.03
Compound (SMILES): CCOC(=O)P(=O)(O)OCCCn1c(=O)c(C)cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c1=O
InChIKey: CTSDERUTWFGEEA-AADRLYINSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase using polyC/oligo(dG12) as template/primer in presence of [3H]dGTP and calf thymus DNA after 30 mins
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 783.98
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)C1OC2(c3ccc(O)cc3OC3C=C(O)C=CC32)c2ccc(NC(=N)S)cc21)C1CCNCC1)C1CCC(C(=N)N)CC1)C(C)(C)C)C(=O)O
InChIKey: JOYLJDZXJBLTLY-QWXVIHLNSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Binding affinity towards neurotensin receptor in membranes prepared from HT-29 cell line, relative to [111In]-labeled neurotensin peptide
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 1499.8
Compound (SMILES): COC(=O)P(=O)([O-])OCCCn1c(=O)c(C)cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c1=O.[Na+]
InChIKey: DMQHZRPSKRGOHF-XPJQIEDRSA-M
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase using polyC/oligo(dG12) as template/primer in presence of [3H]dGTP and calf thymus DNA after 30 mins
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 769.96
Compound (SMILES): Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCOP(=O)(O)C(=O)O)c1=O
InChIKey: LIXVMHIWCAYOGN-RUZSSMJPSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against wild type HIV-1 reverse transcriptase (RT) using poly rC.dG as the template or primer
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 755.93
Compound (SMILES): Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCOP(=O)(O)C(=O)OCc2ccccc2)c1=O
InChIKey: DDYSDFLNIDNUQI-BYYINSSMSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against wild type HIV-1 reverse transcriptase (RT) using poly rC.dG as the template or primer
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 846.05
Compound (SMILES): COC(=O)P(=O)(OC)OCCCn1c(=O)c(C)cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c1=O
InChIKey: DLNDONLSMKZXLS-HLBBOOQSSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against wild type HIV-1 reverse transcriptase (RT) using poly rC.dG as the template or primer
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 783.98
Compound (SMILES): COc1cccc(NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)c1
InChIKey: KIKLUNVCYSNJTN-BBACVFHCSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Displacement of [125I]- BH-CCK-8 from Cholecystokinin type A receptor of guinea pig pancreas
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 842.95, ALogP 3.26, HBA 9, HBD 9, PSA 272.17, QED 0.06
Compound (SMILES): COc1ccc(NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc1
InChIKey: YFVZDSGNSVLRAX-BBACVFHCSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Displacement of [125I]- BH-CCK-8 from Cholecystokinin type A receptor of guinea pig pancreas
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 842.95, ALogP 3.26, HBA 9, HBD 9, PSA 272.17, QED 0.06
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](N)Cc1ccc(OP(=O)(OC(C)=O)OC(C)=O)cc1)C(=O)N[C@@H](CC(=O)NCCCc1ccc(Cl)cc1Cl)C(=O)O
InChIKey: ZSMOVNYAQTWYDQ-VWENNTDVSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of Grb2-SH2 domain binding to phospho-EGF receptor intracellular C-terminal domain
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 759.58, ALogP 3.72, HBA 11, HBD 5, PSA 229.52, QED 0.1
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](N)Cc1ccc(OP(=O)(OC(C)=O)OC(C)=O)cc1)C(=O)N[C@@H](CC(=O)NCCCc1cccc2ccccc12)C(=O)O
InChIKey: ITJHFUARCQOOJL-CAHTXNBRSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of Grb2-SH2 domain binding to phospho-EGF receptor intracellular C-terminal domain
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 740.75, ALogP 3.56, HBA 11, HBD 5, PSA 229.52, QED 0.09
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](N)Cc1ccc(OP(=O)(OC(C)=O)OC(C)=O)cc1)C(=O)N[C@@H](CC(=O)NCCCc1ccccc1)C(=O)O
InChIKey: IBGIBNRPBGUFMR-MKJLADKOSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of Grb2-SH2 domain binding to phospho-EGF receptor intracellular C-terminal domain
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 690.69, ALogP 2.41, HBA 11, HBD 5, PSA 229.52, QED 0.11
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](N)Cc1ccc(OP(=O)(OC(C)=O)OC(C)=O)cc1)C(=O)N[C@@H](CC(=O)NCC(C)C)C(=O)O
InChIKey: VNFRDUMEWXIPIU-HCNFCUEQSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of Grb2-SH2 domain binding to phospho-EGF receptor intracellular C-terminal domain
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 628.62, ALogP 1.43, HBA 11, HBD 5, PSA 229.52, QED 0.15
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](N)Cc1ccc(OP(=O)(OC(C)=O)OC(C)=O)cc1)C(=O)N[C@@H](CC(=O)NCCC(C)C)C(=O)O
InChIKey: HANDGYHPTQINKD-CFZKCAPKSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of Grb2-SH2 domain binding to phospho-EGF receptor intracellular C-terminal domain
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 642.64, ALogP 1.82, HBA 11, HBD 5, PSA 229.52, QED 0.14
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](N)Cc1ccc(OP(=O)(OC(C)=O)OC(C)=O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)O
InChIKey: PVJCQPRDRBAOHR-DHLMPNOKSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of Grb2-SH2 domain binding to phospho-EGF receptor intracellular C-terminal domain
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 572.51, ALogP 0.15, HBA 11, HBD 5, PSA 243.51, QED 0.18
Compound (SMILES): CCCCC(CC)CNC(=O)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(OP(=O)(OC(C)=O)OC(C)=O)cc1)[C@@H](C)CC)C(=O)O
InChIKey: SBHILCKXBLSAAM-JYZBTIBWSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of Grb2-SH2 domain binding to phospho-EGF receptor intracellular C-terminal domain
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 684.72, ALogP 2.99, HBA 11, HBD 5, PSA 229.52, QED 0.12
Compound (SMILES): CCOC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: VGQDAFRILWAFTH-QKDODKLFSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Inhibitory activity of alpha-keto esters towards calpain 2 at pH 8.0
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 581.71, ALogP 3.72, HBA 7, HBD 3, PSA 139.9, QED 0.2
Compound (SMILES): CCOC(=O)C(=O)[C@H](CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NS(=O)(=O)c1ccc(C)cc1
InChIKey: AWPCEFCYGSDQEV-FKBYEOEOSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Inhibitory activity of alpha-keto esters towards calpain 2 at pH 8.0
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 539.7, ALogP 2.25, HBA 7, HBD 3, PSA 147.74, QED 0.23
Compound (SMILES): CCOC(=O)C(=O)[C@H](CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NS(=O)(=O)c1ccc2ccccc2c1
InChIKey: FCKQIMLEBWSREL-SDHOMARFSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Inhibitory activity of alpha-keto esters towards calpain 2 at pH 8.0
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 575.73, ALogP 3.09, HBA 7, HBD 3, PSA 147.74, QED 0.22
Compound (SMILES): CCOC(=O)C(=O)[C@H](CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)c1ccc2ccccc2c1
InChIKey: HUCFYUDEZMWIKG-SDHOMARFSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Inhibitory activity of alpha-keto esters towards calpain 2 at pH 8.0
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 539.67, ALogP 3.54, HBA 6, HBD 3, PSA 130.67, QED 0.25
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1NC(=O)c1ccccc1
InChIKey: OOYDHLDSPITQES-YAMOITTJSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: Tested for the inhibitory activity against Glycosomal glyceraldehyde 3-phosphate dehydrogenase (gGAPDH) of human erythrocyte
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.37, ALogP -0.54, HBA 9, HBD 4, PSA 148.41, QED 0.48
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1NC(=O)c1cccs1
InChIKey: IRSWQOTVSIGUSL-FGFNIIOQSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: Tested for the inhibitory activity against Glycosomal glyceraldehyde 3-phosphate dehydrogenase (gGAPDH) of human erythrocyte
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.4, ALogP -0.48, HBA 10, HBD 4, PSA 148.41, QED 0.48
Compound (SMILES): COc1cccc(C(=O)N[C@@H]2[C@H](O)[C@@H](CO)O[C@H]2n2cnc3c(N)ncnc32)c1
InChIKey: ZUKVLQWGVRRKFN-LZDVPDMXSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: Tested for the inhibitory activity against Glycosomal glyceraldehyde 3-phosphate dehydrogenase (gGAPDH) of human erythrocyte
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.4, ALogP -0.53, HBA 10, HBD 4, PSA 157.64, QED 0.44
Compound (SMILES): Nc1cc(Cl)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1
InChIKey: DUCXWDWEQQGOTG-LKEWCRSYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity to adenosine A1 receptor in rat brain membranes by measuring displacement of specific [3H]PIA as radioligand.
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 284.7, ALogP 0.31, HBA 7, HBD 3, PSA 106.42, QED 0.69
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1F
InChIKey: WDDPHFBMKLOVOX-DXTOWSMRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity to adenosine A1 receptor in rat brain membranes by measuring displacement of specific [3H]PIA as radioligand.
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 303.68, ALogP -0.35, HBA 8, HBD 3, PSA 119.31, QED 0.65
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CC(=O)O)Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: HFSAXNQIQLDYSJ-HGSNICGGSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity to p60 src SH2 domain.
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 804.7, ALogP -0.54, HBA 11, HBD 11, PSA 369.66, QED 0.05
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](CC(=O)N1CCC[C@H]1C(=O)NCC(=O)O)Cc1ccccc1
InChIKey: DTIXJGKGLGLFPS-GKXKVECMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibitory concentration against [3H]DAMGO binding to Opioid receptor mu 1 in rat brain membrane
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 593.68, ALogP 0.56, HBA 7, HBD 5, PSA 182.37, QED 0.24
Compound (SMILES): NC(=O)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)OCc1cccc(N)c1)C(N)=O
InChIKey: XFCUYYUFEKZYMF-SDHOMARFSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: The compound was tested on a LS250B Perkin-Elmer fluorimeter for Growth factor receptor bound protein 2 equilibrium constant(Kd) by the Michaelis-Menten type curve-fitting equation
Measurement: Kd = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 686.62, ALogP -0.14, HBA 10, HBD 9, PSA 295.72, QED 0.07