lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)C(F)(F)F)c1ccccc1
InChIKey: SKVHYWXIGYJDFS-AWEZNQCLSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibition of alpha-chymotrypsin
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 321.3, ALogP 3.16, HBA 2, HBD 1, PSA 46.17, QED 0.92
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)C(F)F)c1ccccc1
InChIKey: NDCCSYFLHRZGEA-AWEZNQCLSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibition of alpha-chymotrypsin
Measurement: Ki = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 303.31, ALogP 2.86, HBA 2, HBD 1, PSA 46.17, QED 0.89
Compound (SMILES): CC1CCN(C(=O)C(CCCN=C(N)N)NS(=O)(=O)c2ccc3c(c2)Sc2ccccc2O3)C(C(=O)O)C1
InChIKey: LIUCIZNGTYGLBS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Concentration at which the clotting time was prolonged by twice that of the control by inhibiting thrombin
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 561.69, ALogP 2.36, HBA 7, HBD 4, PSA 177.41, QED 0.17
Compound (SMILES): CCN1C(=O)c2c(nc(Cc3ccccc3)n2Cc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: DAPWOQOHPDLBHA-RTWAWAEBSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against human phosphodiesterase 5 (PDE5) enzyme
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 425.54, ALogP 4.1, HBA 5, HBD 0, PSA 53.73, QED 0.62
Compound (SMILES): CCCCc1nc2ccc(C3=NNC(=O)CC3C)cc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: UIOODGFNLCGWIH-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Concentration required for 50% inhibition of binding against Angiotensin II receptor, type 1 in bovine adrenal cortex
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 518.63, ALogP 5.13, HBA 7, HBD 2, PSA 113.74, QED 0.3
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@H]1CCCCN(CCCc2ccccc2)C1=O
InChIKey: SBYDMCZRLHRPQO-ZEQRLZLVSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory concentration against SH2 domain of human p60 Src tyrosine kinase
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 531.55, ALogP 2.34, HBA 5, HBD 4, PSA 145.27, QED 0.33
Compound (SMILES): CCC1CCN(C(=O)C(CCCN=C(N)N)NS(=O)(=O)c2ccc3ccc(OC)cc3c2)C(C(=O)O)C1
InChIKey: YWTJHJYWEVKHSQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Concentration at which the clotting time was prolonged by twice that of the control by inhibiting thrombin
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 533.65, ALogP 1.65, HBA 6, HBD 4, PSA 177.41, QED 0.19
Compound (SMILES): CCOc1cc2ccc(S(=O)(=O)NC(CCCN=C(N)N)C(=O)N3CCC(C)CC3C(=O)O)cc2cc1OCC
InChIKey: MTPMCNLFBRJHID-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Concentration at which the clotting time was prolonged by twice that of the control by inhibiting thrombin
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 577.7, ALogP 2.05, HBA 7, HBD 4, PSA 186.64, QED 0.16
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CCC(=O)N2CCC3(CC2)CCN(c2ccncc2)CC3)C(=O)O)cc1
InChIKey: JKEXIYXWHPGQLX-QHCPKHFHSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of binding of fibrinogen to purified human GPIIb-IIIa in ELISA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 514.65, ALogP 2.81, HBA 6, HBD 2, PSA 119.91, QED 0.56
Compound (SMILES): O=C(O)C[C@@H](NC(=O)C1CCC2(CC1)CCN(c1ccncc1)CC2)c1ccccc1
InChIKey: JNMHMFBZJMPXKX-JOCHJYFZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibitory activity against blockage of binding of fibrinogen to purified human GPIIbIIIa
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 421.54, ALogP 4.19, HBA 4, HBD 2, PSA 82.53, QED 0.73
Compound (SMILES): CCCc1ccc(CN2CCCC[C@H](NC(=O)[C@H](Cc3ccc(OP(=O)(O)O)cc3)NC(C)=O)C2=O)cc1
InChIKey: HGFLNWGOEQHTGX-DQEYMECFSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity towards p60 Src tyrosine kinase using scintillation proximity assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 545.57, ALogP 2.86, HBA 5, HBD 4, PSA 145.27, QED 0.32
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@H]1CCCCN(Cc2ccc(-c3ccc(Cl)cc3)cc2)C1=O
InChIKey: QBVGFKJJSLXDTN-NSOVKSMOSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity towards p60 Src tyrosine kinase using scintillation proximity assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 614.03, ALogP 4.22, HBA 5, HBD 4, PSA 145.27, QED 0.25
Compound (SMILES): CC(C)CC(NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1)C(O)CC(N)=O
InChIKey: INIPXLSQVATMRA-WKCARCATSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human plasma renin
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 555.68, ALogP -0.32, HBA 7, HBD 7, PSA 191.33, QED 0.16
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CC(O)C(CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1)C(=O)NC(=O)[C@@H](N)Cc1ccccc1
InChIKey: WSGQUPKXRVXRPX-SZCWUSRXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human plasma renin
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 826.05, ALogP 2.22, HBA 9, HBD 8, PSA 220.85, QED 0.07
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CC(O)C(CC(C)C)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)NC(=O)[C@@H](N)Cc1ccccc1
InChIKey: RPVJYTILLBNREF-VLQRUCLQSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human plasma renin
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 581.76, ALogP 1.58, HBA 7, HBD 6, PSA 176.64, QED 0.17
Compound (SMILES): CCCn1cc(Cc2ccc(C(=O)NS(=O)(=O)c3ccccc3C)cc2OC)c2cc(C(=O)NCC(C)CC(F)(F)F)ccc21
InChIKey: KDCRPRCGVXVXFX-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibition constant for displacement of [3H]LTD4 on guinea pig lung parenchymal membranes
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 643.73, ALogP 6.4, HBA 6, HBD 2, PSA 106.5, QED 0.19
Compound (SMILES): CCn1cc(Cc2ccc(C(=O)NS(=O)(=O)c3ccccc3C)cc2OC)c2cc(C(=O)NCC(C)CC(F)(F)F)ccc21
InChIKey: QABZKKONMQXLJR-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibition constant for displacement of [3H]LTD4 on guinea pig lung parenchymal membranes
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 629.7, ALogP 6.01, HBA 6, HBD 2, PSA 106.5, QED 0.21
Compound (SMILES): CCOC(=O)C(CCc1ccccc1)OC(C)C(=O)N1Cc2ccccc2CC1C(=O)O
InChIKey: JNGVBETXENHKFM-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme from unpurified guinea pig serum
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 439.51, ALogP 2.99, HBA 5, HBD 1, PSA 93.14, QED 0.6
Compound (SMILES): CCCCCCC[C@@H]1CC[C@H]2CC[C@H](C)N12
InChIKey: HDOOWYGBFWMHAV-RRFJBIMHSA-N
Target: Acetylcholine receptor (PROTEIN COMPLEX), Torpedo californica
UniProt: P02718
Assay: Compound was evaluated for inhibition of [3H]TCP binding to Nicotinic acetylcholine receptor of Torpedo californica
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 223.4, ALogP 4.36, HBA 1, HBD 0, PSA 3.24, QED 0.6
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCN1C(=O)CSc2ncccc21)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)NCCCn1ccnc1
InChIKey: NSORIBLJGXKBTF-RRNXAADDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin at pH 65.0
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 803.04, ALogP 3.78, HBA 10, HBD 5, PSA 187.65, QED 0.1
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCN1C(=O)CSc2ccncc21)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)NCCCn1ccnc1
InChIKey: IFRIKYZYDZSYCR-SZHYKVQFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin at pH 65.0
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 817.07, ALogP 4.17, HBA 10, HBD 5, PSA 187.65, QED 0.09
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CN1C(=O)CSc2ccncc21)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)NCCCn1ccnc1
InChIKey: WFZIEOXNRIZYBW-TUCRWICHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin at pH 65.0
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 789.02, ALogP 3.39, HBA 10, HBD 5, PSA 187.65, QED 0.11
Compound (SMILES): CCN1C(=O)c2c(nc(C#N)n2Cc2ccc(OC)cc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: QWNXFTSHAHDZAF-CVEARBPZSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against human phosphodiesterase 5 (PDE5) enzyme
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 390.45, ALogP 2.38, HBA 7, HBD 0, PSA 86.75, QED 0.8
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@H]1CSCCN(Cc2ccc(-c3ccccc3C#N)cc2)C1=O
InChIKey: YLTPAQMTFSXERI-NSOVKSMOSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity towards p60 Src tyrosine kinase using scintillation proximity assay
Measurement: IC50 = 315 nM (pChEMBL 6.5)
Descriptors: MW 622.64, ALogP 3, HBA 7, HBD 4, PSA 169.06, QED 0.25
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@H]1CCCCN(Cc2ccc(-c3ccccc3C#N)cc2)C1=O
InChIKey: KWKUKTTYYMQUCH-VMPREFPWSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity towards p60 Src tyrosine kinase using scintillation proximity assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 604.6, ALogP 3.44, HBA 6, HBD 4, PSA 169.06, QED 0.26
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@H]1CSCCN(Cc2ccc(-c3ccccc3)cc2)C1=O
InChIKey: XBOIUBJSXZDSHM-SVBPBHIXSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity was determined on Src protein tyrosine kinase SH2 domain using fluorescence polarization assay with 2% DMSO in buffer solution
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 597.63, ALogP 3.13, HBA 6, HBD 4, PSA 145.27, QED 0.26
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CC(O)C(CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCCN1)C(=O)NC(=O)[C@@H](N)Cc1ccccc1
InChIKey: HRAGGFFHLFEKDL-JRIXABMKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human plasma renin
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 1060.31
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: AIRMFERKNRDUKD-PVGXKDMPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Antihypertensive activity against human renin
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 1318.55
Compound (SMILES): CCOc1nc2c(n1Cc1ccc(OC)cc1)C(=O)N(CC)C1=N[C@@H]3CCC[C@@H]3N12
InChIKey: FMNRRZDUYJYCMR-SJORKVTESA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against human phosphodiesterase 5 (PDE5) enzyme
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 409.49, ALogP 2.91, HBA 7, HBD 0, PSA 72.19, QED 0.73
Compound (SMILES): CCC(C)CNC(=O)c1ccc2c(c1)c(Cc1ccc(C(=O)NS(=O)(=O)c3ccccc3C)cc1OC)cn2C
InChIKey: SKLLZXWKHWISDG-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity to the leukotriene receptor (LTD4) from guinea pig lung parenchymal membranes assayed using [3H]LTD4 as radioligand
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 561.7, ALogP 4.98, HBA 6, HBD 2, PSA 106.5, QED 0.28
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC1CS(=O)(=O)c2ccccc21)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)NCCCN(C)C
InChIKey: HWCYPEFIPSPMQP-TZYWOTFASA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin at pH 65.0
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 768.03, ALogP 3.48, HBA 8, HBD 5, PSA 174.01, QED 0.13
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC1CS(=O)(=O)c2ccccc21)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)NCCCc1cccnc1
InChIKey: KYIBUVXNUCEQEN-LUIGENPXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin at pH 65.0
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 802.05, ALogP 4.56, HBA 8, HBD 5, PSA 183.66, QED 0.1
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC1CS(=O)(=O)c2ccccc21)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)NCCCn1ccnc1
InChIKey: GFFKPJWVOXRRTB-OINPDUSQSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin at pH 65.0
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 791.03, ALogP 3.82, HBA 9, HBD 5, PSA 188.59, QED 0.11
Compound (SMILES): N=C(N)c1ccc(C(=O)N2CCC3(CCC(C(=O)O)CC3)CC2)cc1
InChIKey: JTIDVFSMRYUKKU-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibitory activity against blockage of binding of fibrinogen to purified human GPIIbIIIa
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 343.43, ALogP 2.47, HBA 3, HBD 3, PSA 107.48, QED 0.58
Compound (SMILES): COC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
InChIKey: QCCIZJORPJCMJY-PMACEKPBSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibition of alpha-chymotrypsin
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 440.5, ALogP 2.41, HBA 6, HBD 2, PSA 110.8, QED 0.43
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)Cc1ccccc1
InChIKey: NGBKFLTYGSREKK-PMACEKPBSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity against recombinant human Calpain-I receptor
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 382.46, ALogP 2.86, HBA 4, HBD 2, PSA 84.5, QED 0.65
Compound (SMILES): CCC(CNC(=O)c1ccc2c(c1)c(Cc1ccc(C(=O)NS(=O)(=O)c3ccccc3C)cc1OC)cn2C)CC(F)(F)F
InChIKey: ZTNRAGBWBBQUCW-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibition constant for displacement of [3H]LTD4 on guinea pig lung parenchymal membranes
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 629.7, ALogP 5.91, HBA 6, HBD 2, PSA 106.5, QED 0.21
Compound (SMILES): CCC(CC)CNC(=O)c1ccc2c(c1)c(Cc1ccc(C(=O)NS(=O)(=O)c3ccccc3C)cc1OC)cn2C
InChIKey: BBKGKXNPYBEWIO-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity against leukotriene receptor (LTD4) from guinea pig lung parenchymal membranes using [3H]LTD4 as radio ligand
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 575.73, ALogP 5.37, HBA 6, HBD 2, PSA 106.5, QED 0.25
Compound (SMILES): Cn1sc(=O)n(-c2ccc(Cl)cc2)c1=O
InChIKey: XPFLDDSMNQTKFF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory activity against recombinant rabbit Glycogen synthase kinase-3 beta
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 242.69, ALogP 1.25, HBA 5, HBD 0, PSA 44, QED 0.76
Compound (SMILES): Cn1sc(=O)n(-c2ccccc2Br)c1=O
InChIKey: RWSHCVXAJREWPL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory activity against recombinant rabbit Glycogen synthase kinase-3 beta
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 287.14, ALogP 1.36, HBA 5, HBD 0, PSA 44, QED 0.79
Compound (SMILES): Cn1sc(=O)n(-c2cccc(Br)c2)c1=O
InChIKey: YMIUQWHOVJWHJW-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory activity against recombinant rabbit Glycogen synthase kinase-3 beta
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 287.14, ALogP 1.36, HBA 5, HBD 0, PSA 44, QED 0.79
Compound (SMILES): CCCCc1nc2cc(C3=NNC(=O)CC3C)ccc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: XWUUGJRHNKDUKO-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Concentration required for 50% inhibition of binding against Angiotensin II receptor, type 1 in bovine adrenal cortex
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 518.63, ALogP 5.13, HBA 7, HBD 2, PSA 113.74, QED 0.3
Compound (SMILES): CC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: PXFQAYDMKWSFIT-KRWDZBQOSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibition of alpha-chymotrypsin
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 325.36, ALogP 2.68, HBA 4, HBD 1, PSA 72.47, QED 0.79
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)C(F)(F)F
InChIKey: DXDPWHUNDIALES-MOPGFXCFSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibition of alpha-chymotrypsin
Measurement: Ki = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 450.46, ALogP 3.8, HBA 4, HBD 2, PSA 84.5, QED 0.61
Compound (SMILES): CN(C)CCCCOC(=O)C(C)(c1ccccc1)C1CCCCC1
InChIKey: WQILUXNQRKEYJI-UHFFFAOYSA-N
Target: Pancreatic alpha-amylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00689
Assay: Inhibition of the release of Alpha-amylase from rat pancreatic acinar cells.
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 331.5, ALogP 4.41, HBA 3, HBD 0, PSA 29.54, QED 0.52
Compound (SMILES): CCN(CC)CCCOC(=O)C(C)(c1ccccc1)C1CCCCC1
InChIKey: HLBJQGCUNYZLFQ-UHFFFAOYSA-N
Target: Pancreatic alpha-amylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00689
Assay: Inhibition of the release of Alpha-amylase from rat pancreatic acinar cells.
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 345.53, ALogP 4.8, HBA 3, HBD 0, PSA 29.54, QED 0.48
Compound (SMILES): COC(=O)c1ccc2oc(C(=O)C(Cc3ccccc3)NC(=O)Cn3c(-c4cccc(Cl)c4)ncc(N)c3=O)nc2c1
InChIKey: CKBHZFRJHJCCDC-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity evaluated against chymase from human heart.
Measurement: Ki = 26.1 nM (pChEMBL 7.579999923706055)
Descriptors: MW 586, ALogP 3.68, HBA 10, HBD 2, PSA 159.41, QED 0.19
Compound (SMILES): CCN1C(=O)c2c(ncn2Cc2ccc(OC)c(Cl)c2)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: UYMUTYUQFVPDHN-CABCVRRESA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against human phosphodiesterase 5 (PDE5) enzyme
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 399.88, ALogP 3.17, HBA 6, HBD 0, PSA 62.96, QED 0.79
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)NC(CCCN=C(N)N)C(=O)N(CC(=O)O)CC3CCCO3)cccc12
InChIKey: DJCVKVMSOQTQSU-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Concentration at which the clotting time was prolonged by twice that of the control by inhibiting thrombin
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 548.67, ALogP 0.7, HBA 7, HBD 4, PSA 180.65, QED 0.16
Compound (SMILES): CN1C(=O)OC(C)(C)C1=O
InChIKey: IRYJRGCIQBGHIV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 143.14, ALogP 0.37, HBA 3, HBD 0, PSA 46.61, QED 0.49
Compound (SMILES): CCN1C(=O)c2c(nc(C(F)(F)F)n2Cc2ccc(O)cc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: IUAZGTKFBKCTGL-KGLIPLIRSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against human phosphodiesterase 5 (PDE5) enzyme
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 419.41, ALogP 3.23, HBA 6, HBD 1, PSA 73.96, QED 0.83
Compound (SMILES): CCN1C(=O)c2c(nc(N)n2Cc2ccc(O)cc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: HSVYKCJCQTUDMT-KGLIPLIRSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against human phosphodiesterase 5 (PDE5) enzyme
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 366.43, ALogP 1.79, HBA 7, HBD 2, PSA 99.98, QED 0.86
Compound (SMILES): CCC1(C)CC(=O)NC1=O
InChIKey: HAPOVYFOVVWLRS-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 141.17, ALogP 0.45, HBA 2, HBD 1, PSA 46.17, QED 0.54
Compound (SMILES): CCN1C(=O)c2c(nc(C(=O)NC)n2Cc2ccc(OC)c(Cl)c2)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: VJZHVRSITBOANO-CABCVRRESA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against human phosphodiesterase 5 (PDE5) enzyme
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 456.93, ALogP 2.53, HBA 7, HBD 1, PSA 92.06, QED 0.75
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@H]1CCCCN(Cc2ccc(-c3ccccc3)cc2)C1=O
InChIKey: GGPXNASQNUOIPB-NSOVKSMOSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity for Src SH2 domain in scintillation proximity binding assay (SPA)
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 579.59, ALogP 3.57, HBA 5, HBD 4, PSA 145.27, QED 0.27
Compound (SMILES): COC(=O)c1ccc(CN2CCCC[C@H](NC(=O)[C@H](Cc3ccc(OP(=O)(O)O)cc3)NC(C)=O)C2=O)cc1
InChIKey: OHEXLLBZYLTYJH-GOTSBHOMSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity towards p60 Src tyrosine kinase using scintillation proximity assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 561.53, ALogP 1.69, HBA 7, HBD 4, PSA 171.57, QED 0.25
Compound (SMILES): Cc1ccc(-c2ccc(CN3CCCC[C@H](NC(=O)c4ccc(OP(=O)(O)O)cc4)C3=O)cc2)cc1
InChIKey: DRGDQAGNMHALQY-VWLOTQADSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity towards p60 Src tyrosine kinase using scintillation proximity assay
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 508.51, ALogP 4.44, HBA 4, HBD 3, PSA 116.17, QED 0.41
Compound (SMILES): N#Cc1ccccc1-c1ccc(CN2CCCC[C@H](NC(=O)c3ccc(OP(=O)(O)O)cc3)C2=O)cc1
InChIKey: LNOGZHMFVYZERW-VWLOTQADSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity towards p60 Src tyrosine kinase using scintillation proximity assay
Measurement: IC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 519.49, ALogP 4.01, HBA 5, HBD 3, PSA 139.96, QED 0.4
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CC(O)C(CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cn(C=O)c2ccccc12)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1cn(C=O)c2ccccc12)C(N)=O
InChIKey: YVJDYVNEBPHLJT-YBJUPOOLSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human plasma renin
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 1194.4
Compound (SMILES): O=C1C=C(OC(=O)c2ccccc2)CCC1
InChIKey: OBDRHMVLOOMVQK-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: Q02110
Assay: In vitro inhibitory activity against HPPD(4-hydroxyphenylpyruvate Dioxygenase) from pig liver using enol borate assay method
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 216.24, ALogP 2.48, HBA 3, HBD 0, PSA 43.37, QED 0.71
Compound (SMILES): N=C(N)c1ccc(C(=O)N2CCC3(CCC(C(=O)NCC(=O)O)CC3)CC2)cc1
InChIKey: FGGNNPMGNZEKNU-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibitory activity against blockage of binding of fibrinogen to purified human GPIIbIIIa
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 400.48, ALogP 1.58, HBA 4, HBD 4, PSA 136.58, QED 0.44
Compound (SMILES): N=C(N)c1ccc(N2CCC3(CCC(C(=O)NCCCC(=O)O)CC3)CC2)cc1
InChIKey: ZRMNAAYJYIZPNZ-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibitory activity against blockage of binding of fibrinogen to purified human GPIIbIIIa
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 400.52, ALogP 2.73, HBA 4, HBD 4, PSA 119.51, QED 0.32
Compound (SMILES): CCOc1ccc(-n2c(C)c3c(C)nnc(CCC(C)C)c3c2C)cc1
InChIKey: UVNSCFCGZQXAHH-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Binding affinity for huamn alpha2-delta1 subunit of voltage gated calcium channel over-expressed in A710 cell membranes using [3H]-gabapentin
Measurement: IC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 351.49, ALogP 5.33, HBA 4, HBD 0, PSA 39.94, QED 0.6
Compound (SMILES): CCCCCc1nnc(C)c2c(C)n(-c3ccc(OCC)cc3)c(C)c12
InChIKey: YEHRCHDUUNSBJA-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Binding affinity for huamn alpha2-delta1 subunit of voltage gated calcium channel over-expressed in A710 cell membranes using [3H]-gabapentin
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 351.49, ALogP 5.48, HBA 4, HBD 0, PSA 39.94, QED 0.53
Compound (SMILES): Cn1sc(=O)n(-c2ccc(Br)cc2)c1=O
InChIKey: ZQPFDLGDWZNXJY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory activity against recombinant rabbit Glycogen synthase kinase-3 beta
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 287.14, ALogP 1.36, HBA 5, HBD 0, PSA 44, QED 0.79
Compound (SMILES): Cc1ccc2ccc(S(=O)(=O)NC(CCCN=C(N)N)C(=O)N3CCC(C(C)C)CC3C(=O)O)cc2c1
InChIKey: NSSDOBPIYFKQCM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Concentration at which the clotting time was prolonged by twice that of the control by inhibiting thrombin
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 531.68, ALogP 2.2, HBA 5, HBD 4, PSA 168.18, QED 0.21
Compound (SMILES): Cc1ccc2cc(S(=O)(=O)NC(CCCN=C(N)N)C(=O)N3CCC(C(C)C)CC3C(=O)O)ccc2c1
InChIKey: SVBRFRMYQSNZOQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Concentration at which the clotting time was prolonged by twice that of the control by inhibiting thrombin
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 531.68, ALogP 2.2, HBA 5, HBD 4, PSA 168.18, QED 0.21
Compound (SMILES): CCOc1ccc(-n2c(C)c3c(C)nnc(CCC4CCCC4)c3c2C)cc1
InChIKey: NAGZGLFPZZWBKJ-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Binding affinity for huamn alpha2-delta1 subunit of voltage gated calcium channel over-expressed in A710 cell membranes using [3H]-gabapentin
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 377.53, ALogP 5.87, HBA 4, HBD 0, PSA 39.94, QED 0.54
Compound (SMILES): CCOc1ccc(-n2c(C)c3c(C)nnc(CC)c3c2C)cc1
InChIKey: RVCZWQKHDBMHAV-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Binding affinity for huamn alpha2-delta1 subunit of voltage gated calcium channel over-expressed in A710 cell membranes using [3H]-gabapentin
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 309.41, ALogP 4.31, HBA 4, HBD 0, PSA 39.94, QED 0.72
Compound (SMILES): CC(C)C1CCN(C(=O)C(CCCN=C(N)N)NS(=O)(=O)c2ccc3ccccc3c2)C(C(=O)O)C1
InChIKey: ACAPUYNXNZLYPN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Concentration at which the clotting time was prolonged by twice that of the control by inhibiting thrombin
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 517.65, ALogP 1.89, HBA 5, HBD 4, PSA 168.18, QED 0.21
Compound (SMILES): CCOc1ccc(-n2c(C)c3c(C)nnc(-c4ccc(F)cc4)c3c2C)cc1
InChIKey: AMQAPHUPJPGWCK-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Binding affinity for huamn alpha2-delta1 subunit of voltage gated calcium channel over-expressed in A710 cell membranes using [3H]-gabapentin
Measurement: IC50 = 528 nM (pChEMBL 6.28000020980835)
Descriptors: MW 375.45, ALogP 5.55, HBA 4, HBD 0, PSA 39.94, QED 0.47
Compound (SMILES): Cn1sc(=O)n(-c2ccccc2)c1=O
InChIKey: LSXPXEJAKMFTTI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory activity against recombinant rabbit Glycogen synthase kinase-3 beta
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 208.24, ALogP 0.6, HBA 5, HBD 0, PSA 44, QED 0.69
Compound (SMILES): O=c1sn(Cc2ccccc2)c(=O)n1Cc1ccccc1
InChIKey: SGSVNPJHIDULGL-UHFFFAOYSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus SrtA delta N24 mutant expressed in Escherichia coli BL21 (DE3) assessed as reduction in IsdA (64 to 323 residues) transpeptidation incubated for 20 mins by SDS-PAGE analysis
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 298.37, ALogP 2.17, HBA 5, HBD 0, PSA 44, QED 0.74
Compound (SMILES): CCn1sc(=O)n(Cc2ccccc2)c1=O
InChIKey: VNCNRIGKOMHMLM-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 236.3, ALogP 1.14, HBA 5, HBD 0, PSA 44, QED 0.8
Compound (SMILES): Cn1sc(=O)n(C2CCCCC2)c1=O
InChIKey: MIVSMYSKQZAUHL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory activity against recombinant rabbit Glycogen synthase kinase-3 beta
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 214.29, ALogP 1.11, HBA 5, HBD 0, PSA 44, QED 0.7
Compound (SMILES): COc1cc2ccc(S(=O)(=O)NC(CCCN=C(N)N)C(=O)N3CCC(C)CC3C(=O)O)cc2cc1OC
InChIKey: YHHGKGWPDFHRFV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Concentration at which the clotting time was prolonged by twice that of the control by inhibiting thrombin
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 549.65, ALogP 1.27, HBA 7, HBD 4, PSA 186.64, QED 0.18
Compound (SMILES): COc1cc2ccc(S(=O)(=O)NC(CCCN=C(N)N)C(=O)N3C(C(=O)O)CCCC3C(=O)O)cc2cc1OC
InChIKey: OLHGPNLGSLGOKX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Concentration at which the clotting time was prolonged by twice that of the control by inhibiting thrombin
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 579.63, ALogP 0.48, HBA 8, HBD 5, PSA 223.94, QED 0.13
Compound (SMILES): COCCN(CCCC(=O)O)C(=O)C(CCCN=C(N)N)NS(=O)(=O)c1ccc2cc(OC)c(OC)cc2c1
InChIKey: AQSXRGXSEPVJBE-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Concentration at which the clotting time was prolonged by twice that of the control by inhibiting thrombin
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 567.67, ALogP 0.9, HBA 8, HBD 4, PSA 195.87, QED 0.12
Compound (SMILES): Cc1cccc(-c2ncc(N)c(=O)n2CC(=O)NC(Cc2ccccc2)C(=O)C(F)(F)C(=O)NCc2cccnc2)c1
InChIKey: NTMVLCQVVRHYSU-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: In vitro inhibitory activity was determined against human heart chymase
Measurement: Ki = 28.9 nM (pChEMBL 7.539999961853027)
Descriptors: MW 574.59, ALogP 2.44, HBA 8, HBD 3, PSA 149.07, QED 0.23
Compound (SMILES): COC(=O)c1ccc2oc(C(=O)C(Cc3ccccc3)NC(=O)Cn3c(-c4cccc(OC)c4)ncc(N)c3=O)nc2c1
InChIKey: JBVRJKUPBUZDDJ-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity evaluated against chymase from human heart.
Measurement: Ki = 4.85 nM (pChEMBL 8.3100004196167)
Descriptors: MW 581.59, ALogP 3.04, HBA 11, HBD 2, PSA 168.64, QED 0.18
Compound (SMILES): COC(=O)c1ccc2oc(C(=O)C(Cc3ccccc3)NC(=O)Cn3c(-c4cccc(C)c4)ncc(N)c3=O)nc2c1
InChIKey: YFZBJEZECVJTBZ-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity evaluated against chymase from human heart.
Measurement: Ki = 44.2 nM (pChEMBL 7.360000133514404)
Descriptors: MW 565.59, ALogP 3.34, HBA 10, HBD 2, PSA 159.41, QED 0.2
Compound (SMILES): CCCCOC(=O)N[C@@H](CCC(=O)N1CCC2(CC1)CCN(c1ccncc1)CC2)C(=O)O
InChIKey: GPKDWNWVODHEAY-FQEVSTJZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of binding of fibrinogen to purified human GPIIb-IIIa in ELISA
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 460.58, ALogP 3.05, HBA 6, HBD 2, PSA 112.07, QED 0.54
Compound (SMILES): O=P(O)(O)C(O)c1ccccc1
InChIKey: YLVXPXINUWURSG-UHFFFAOYSA-N
Target: Mandelate racemase (SINGLE PROTEIN), Pseudomonas putida
UniProt: P11444
Assay: Inhibition constant against Mandelate racemase from Pseudomonas putida at pH 7.5
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 188.12, ALogP 0.86, HBA 2, HBD 3, PSA 77.76, QED 0.6
Compound (SMILES): CCn1c(=O)sn(C2CCCCC2)c1=O
InChIKey: AWCNPQIUQNYGOA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory activity against recombinant rabbit Glycogen synthase kinase-3 beta
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 228.32, ALogP 1.6, HBA 5, HBD 0, PSA 44, QED 0.77
Compound (SMILES): CCCn1sc(=O)n(CC)c1=O
InChIKey: ZTIIWKVSVKBRFJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory activity against recombinant rabbit Glycogen synthase kinase-3 beta
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 188.25, ALogP 0.5, HBA 5, HBD 0, PSA 44, QED 0.69
Compound (SMILES): CN1C(=O)CC(C)(c2ccccc2)C1=O
InChIKey: AJXPJJZHWIXJCJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 203.24, ALogP 1.33, HBA 2, HBD 0, PSA 37.38, QED 0.65
Compound (SMILES): CCn1sc(=O)n(CC)c1=O
InChIKey: JKYRTUMHSXJDAP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory activity against recombinant rabbit Glycogen synthase kinase-3 beta
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 174.22, ALogP 0.11, HBA 5, HBD 0, PSA 44, QED 0.64
Compound (SMILES): COCCN(CC(=O)O)C(=O)C(CCCN=C(N)N)NS(=O)(=O)c1ccc2cc(OC)c(OC)cc2c1
InChIKey: NWPBDBZSRAXKBY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Concentration at which the clotting time was prolonged by twice that of the control by inhibiting thrombin
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 539.61, ALogP 0.12, HBA 8, HBD 4, PSA 195.87, QED 0.14
Compound (SMILES): COc1cc2ccc(S(=O)(=O)NC(CCCN=C(N)N)C(=O)N3CCCCC3C(=O)O)cc2cc1OC
InChIKey: CSFKYEFBGGKFBE-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Concentration at which the clotting time was prolonged by twice that of the control by inhibiting thrombin
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 535.62, ALogP 1.02, HBA 7, HBD 4, PSA 186.64, QED 0.19
Compound (SMILES): COc1cc2ccc(S(=O)(=O)NC(CCCN=C(N)N)C(=O)N3CCCC(C(=O)O)C3)cc2cc1OC
InChIKey: WTJCKOKKKLNKBR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Concentration at which the clotting time was prolonged by twice that of the control by inhibiting thrombin
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 535.62, ALogP 0.88, HBA 7, HBD 4, PSA 186.64, QED 0.18
Compound (SMILES): COCCN(C(=O)C(CCCN=C(N)N)NS(=O)(=O)c1ccc2cc(OC)c(OC)cc2c1)C(C)C(=O)O
InChIKey: RAFZZCMXBDKRRE-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Concentration at which the clotting time was prolonged by twice that of the control by inhibiting thrombin
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 553.64, ALogP 0.51, HBA 8, HBD 4, PSA 195.87, QED 0.14
Compound (SMILES): COCCN(CCC(=O)O)C(=O)C(CCCN=C(N)N)NS(=O)(=O)c1ccc2cc(OC)c(OC)cc2c1
InChIKey: HEVLFTUJNPSJOH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Concentration at which the clotting time was prolonged by twice that of the control by inhibiting thrombin
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 553.64, ALogP 0.51, HBA 8, HBD 4, PSA 195.87, QED 0.13
Compound (SMILES): COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(C(=O)NCC(C)C(F)(F)F)cc12
InChIKey: VVGANXHBCWYQMJ-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibition constant for displacement of [3H]LTD4 on guinea pig lung parenchymal membranes
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 601.65, ALogP 5.13, HBA 6, HBD 2, PSA 106.5, QED 0.28
Compound (SMILES): CCN1C(=O)c2c(nc(C(=O)OC)n2Cc2ccc(OC)cc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: PKJTVYVQDCERGJ-CVEARBPZSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against human phosphodiesterase 5 (PDE5) enzyme
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 423.47, ALogP 2.3, HBA 8, HBD 0, PSA 89.26, QED 0.69
Compound (SMILES): CCSc1nc2c(n1Cc1ccc(OC)cc1)C(=O)N(CC)C1=N[C@@H]3CCC[C@@H]3N12
InChIKey: CEOJGOKUKQPMGH-SJORKVTESA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against human phosphodiesterase 5 (PDE5) enzyme
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 425.56, ALogP 3.62, HBA 7, HBD 0, PSA 62.96, QED 0.66
Compound (SMILES): COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(C(=O)NCCCC(F)(F)F)cc12
InChIKey: JSFCVGBCAFRFIC-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibition constant for displacement of [3H]LTD4 on guinea pig lung parenchymal membranes
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 601.65, ALogP 5.28, HBA 6, HBD 2, PSA 106.5, QED 0.24
Compound (SMILES): COc1cc(C(=O)NS(=O)(=O)c2ccccc2Cl)ccc1Cn1cc(C)c2ccc(C(=O)NCC(C)CC(F)(F)F)cc21
InChIKey: GSKIKYFRAHPKNI-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibition constant for displacement of [3H]LTD4 on guinea pig lung parenchymal membranes
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 636.09, ALogP 6.1, HBA 6, HBD 2, PSA 106.5, QED 0.22
Compound (SMILES): NCCc1c[nH]c(-c2cccc(Br)c2)n1
InChIKey: VSKJPAMQPJDPLL-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Contractile effects antagonized by mepyramine (0.3-100 nM) against Histamine H1 receptor in guinea pig ileum
Measurement: Kd = 0.7413 nM (pChEMBL 9.130000114440918)
Descriptors: MW 266.14, ALogP 2.34, HBA 2, HBD 2, PSA 54.7, QED 0.9
Compound (SMILES): COC(=O)c1ccc2oc(C(=O)C(Cc3ccccc3)NC(=O)Cn3c(-c4cccnc4)ncc(N)c3=O)nc2c1
InChIKey: LFOPCPCAHKTADE-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: inhibitory activity was evaluated against chymase from human heart.
Measurement: Ki = 77.4 nM (pChEMBL 7.110000133514404)
Descriptors: MW 552.55, ALogP 2.43, HBA 11, HBD 2, PSA 172.3, QED 0.2
Compound (SMILES): CC(=O)N1CCC(C[C@H](C(=O)NO)[C@@H](Cc2cccc(O)c2)C(=O)N[C@H]2c3ccccc3C[C@H]2O)CC1
InChIKey: LVRXAQLWZKPFFI-ZJSPYRCASA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Affinity for Matrix metalloprotease-9 (MMP-9)
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 509.6, ALogP 2.1, HBA 6, HBD 5, PSA 139.2, QED 0.27
Compound (SMILES): CS(=O)(=O)N1CCC([C@H](C(=O)NO)[C@@H](Cc2cccc(O)c2)C(=O)N[C@H]2c3ccccc3C[C@H]2O)CC1
InChIKey: AXGJYAJONXQKHJ-LWSSLDFYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Affinity for Matrix metalloprotease-9 (MMP-9)
Measurement: Ki = 2099 nM (pChEMBL 5.679999828338623)
Descriptors: MW 531.63, ALogP 1.12, HBA 7, HBD 5, PSA 156.27, QED 0.25
Compound (SMILES): COc1ccc(-c2nc3cc(C4=NNC(=O)CC4C)ccc3n2Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)cc1
InChIKey: JCBGCQCSVQTAEL-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Concentration required for 50% inhibition of binding against Angiotensin II receptor, type 1 in bovine adrenal cortex
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 568.64, ALogP 5.47, HBA 8, HBD 2, PSA 122.97, QED 0.26
Compound (SMILES): CCN1C(=O)c2c(nc(C(N)=O)n2Cc2ccc(O)c(Cl)c2)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: RGUOIJZCEFHXSU-OLZOCXBDSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against human phosphodiesterase 5 (PDE5) enzyme
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 428.88, ALogP 1.96, HBA 7, HBD 2, PSA 117.05, QED 0.77
Compound (SMILES): CCN1C(=O)c2c(nc(C(N)=O)n2Cc2ccc(O)c(Br)c2)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: XZTQEVXCZXCGMJ-OLZOCXBDSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against human phosphodiesterase 5 (PDE5) enzyme
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 473.33, ALogP 2.07, HBA 7, HBD 2, PSA 117.05, QED 0.71
Compound (SMILES): COc1cc2ccc(S(=O)(=O)NC(CCCN=C(N)N)C(=O)N(CC(=O)O)Cc3ccccc3)cc2cc1OC
InChIKey: DRSOHIKQNHWNJW-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Concentration at which the clotting time was prolonged by twice that of the control by inhibiting thrombin
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 571.66, ALogP 1.67, HBA 7, HBD 4, PSA 186.64, QED 0.13
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)N[C@@H](CNC(=O)C1CCC2(CC1)CCN(c1ccncc1)CC2)C(=O)O
InChIKey: WVAHTVNIUCSTBB-FQEVSTJZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibitory activity against blockage of binding of fibrinogen to purified human GPIIbIIIa
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 519.62, ALogP 2.01, HBA 8, HBD 3, PSA 154.73, QED 0.47
Compound (SMILES): COc1cc(C(=O)NS(=O)(=O)c2ccccc2Cl)ccc1Cc1cn(C)c2ccc(C(=O)NCC(C)CC(F)(F)F)cc12
InChIKey: MJWQTWNKARUKNU-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibition constant for displacement of [3H]LTD4 on guinea pig lung parenchymal membranes
Measurement: Ki = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 636.09, ALogP 5.87, HBA 6, HBD 2, PSA 106.5, QED 0.23
Compound (SMILES): O=C(N[C@@H](CNC(=O)C1CCC2(CC1)CCN(c1ccncc1)CC2)C(=O)O)OCc1ccccc1
InChIKey: CGSCSHWTEZCGFQ-QHCPKHFHSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibitory activity against blockage of binding of fibrinogen to purified human GPIIbIIIa
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 494.59, ALogP 3.35, HBA 6, HBD 3, PSA 120.86, QED 0.51
Compound (SMILES): N[C@@H](CNC(=O)C1CCC2(CC1)CCN(c1ccncc1)CC2)C(=O)O
InChIKey: RVSMFPSUNDUYNU-INIZCTEOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibitory activity against blockage of binding of fibrinogen to purified human GPIIbIIIa
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 360.46, ALogP 1.39, HBA 5, HBD 3, PSA 108.55, QED 0.73
Compound (SMILES): N=C(N)c1ccc(N2CCC3(CCC(C(=O)NCCC(=O)O)CC3)CC2)cc1
InChIKey: MGJLLYMSYBFFFT-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibitory activity against blockage of binding of fibrinogen to purified human GPIIbIIIa
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 386.5, ALogP 2.34, HBA 4, HBD 4, PSA 119.51, QED 0.44
Compound (SMILES): CC1CCN(C(=O)C(CCCN=C(N)N)NS(=O)(=O)c2cccc3c2oc2ccccc23)C(C(=O)O)C1
InChIKey: ZDUWKZWTUIOQCA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Concentration at which the clotting time was prolonged by twice that of the control by inhibiting thrombin
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 529.62, ALogP 2, HBA 6, HBD 4, PSA 181.32, QED 0.18
Compound (SMILES): O=P(O)(O)C(O)c1ccc2ccccc2c1
InChIKey: AMJJLDJPDLKNJA-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 238.18, ALogP 2.01, HBA 2, HBD 3, PSA 77.76, QED 0.7
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)C2CCC3(CC2)CCN(c2ccncc2)CC3)C(=O)O)cc1
InChIKey: BGZXFBKQLANYBE-QHCPKHFHSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibitory activity against blockage of binding of fibrinogen to purified human GPIIbIIIa
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 514.65, ALogP 2.71, HBA 6, HBD 3, PSA 128.7, QED 0.49
Compound (SMILES): O=C(N[C@@H](CCC(=O)N1CCC2(CC1)CCN(c1ccncc1)CC2)C(=O)O)OCc1ccccc1
InChIKey: OYCLLPDCZQPWQL-QHCPKHFHSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of binding of fibrinogen to purified human GPIIb-IIIa in ELISA
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 494.59, ALogP 3.45, HBA 6, HBD 2, PSA 112.07, QED 0.58
Compound (SMILES): C[C@@H](CC(=O)O)NC(=O)C1CCC2(CC1)CCN(c1ccncc1)CC2
InChIKey: DNUZGOCLFBAJAL-HNNXBMFYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibitory activity against blockage of binding of fibrinogen to purified human GPIIbIIIa
Measurement: IC50 = 616 nM (pChEMBL 6.210000038146973)
Descriptors: MW 359.47, ALogP 2.84, HBA 4, HBD 2, PSA 82.53, QED 0.84
Compound (SMILES): Cn1cncc1C(O)(C#Cc1ccccc1)c1ccc(C#N)c(-c2cccc3ccccc23)c1
InChIKey: GTURWVWPNOUBNH-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type-1 subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P53609
Assay: Inhibition of human GGTase-catalyzed incorporation of [3H]GGPP into biotinylated peptide of C-terminal of human K-Ras
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 439.52, ALogP 5.4, HBA 4, HBD 1, PSA 61.84, QED 0.38