lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(C)c1NC(=O)CC12CCCN1CCC2
InChIKey: BCQTVJKBTWGHCX-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity towards human CCKBR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 272.39, ALogP 3.26, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NEYNJQRKHLUJRU-DZUOILHNSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 767.91, ALogP 1.52, HBA 9, HBD 8, PSA 250.91, QED 0.08
Compound (SMILES): Cc1cccc(C)c1NC(=O)CC12CCCN1CCC2
InChIKey: BCQTVJKBTWGHCX-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity towards human GHSR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 272.39, ALogP 3.26, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NEYNJQRKHLUJRU-DZUOILHNSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 767.91, ALogP 1.52, HBA 9, HBD 8, PSA 250.91, QED 0.08
Compound (SMILES): Cc1cccc(C)c1NC(=O)CC12CCCN1CCC2
InChIKey: BCQTVJKBTWGHCX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: Compound was evaluated for inhibition of rat Ptgs1 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 272.39, ALogP 3.26, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NEYNJQRKHLUJRU-DZUOILHNSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 767.91, ALogP 1.52, HBA 9, HBD 8, PSA 250.91, QED 0.08
Compound (SMILES): Cc1cccc(C)c1NC(=O)CC12CCCN1CCC2
InChIKey: BCQTVJKBTWGHCX-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards human NR3C1 in an in vitro cell free assay measured by filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 272.39, ALogP 3.26, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NEYNJQRKHLUJRU-DZUOILHNSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Antagonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 767.91, ALogP 1.52, HBA 9, HBD 8, PSA 250.91, QED 0.08
Compound (SMILES): Cc1cccc(C)c1NC(=O)CC12CCCN1CCC2
InChIKey: BCQTVJKBTWGHCX-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity towards human AGTR1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 272.39, ALogP 3.26, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NEYNJQRKHLUJRU-DZUOILHNSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 767.91, ALogP 1.52, HBA 9, HBD 8, PSA 250.91, QED 0.08
Compound (SMILES): Cc1cccc(C)c1NC(=O)CC12CCCN1CCC2
InChIKey: BCQTVJKBTWGHCX-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Binding affinity towards human CCKAR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 272.39, ALogP 3.26, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NEYNJQRKHLUJRU-DZUOILHNSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human PGR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 767.91, ALogP 1.52, HBA 9, HBD 8, PSA 250.91, QED 0.08
Compound (SMILES): Cc1cccc(C)c1NC(=O)CC12CCCN1CCC2
InChIKey: BCQTVJKBTWGHCX-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human EDNRA in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 272.39, ALogP 3.26, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NEYNJQRKHLUJRU-DZUOILHNSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at human PGR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 767.91, ALogP 1.52, HBA 9, HBD 8, PSA 250.91, QED 0.08
Compound (SMILES): Cc1cccc(C)c1NC(=O)CC12CCCN1CCC2
InChIKey: BCQTVJKBTWGHCX-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 272.39, ALogP 3.26, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NEYNJQRKHLUJRU-DZUOILHNSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 767.91, ALogP 1.52, HBA 9, HBD 8, PSA 250.91, QED 0.08
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NEYNJQRKHLUJRU-DZUOILHNSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 767.91, ALogP 1.52, HBA 9, HBD 8, PSA 250.91, QED 0.08
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NEYNJQRKHLUJRU-DZUOILHNSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human HTR2B in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 767.91, ALogP 1.52, HBA 9, HBD 8, PSA 250.91, QED 0.08
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NEYNJQRKHLUJRU-DZUOILHNSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 767.91, ALogP 1.52, HBA 9, HBD 8, PSA 250.91, QED 0.08
Compound (SMILES): C[C@@H](CC(=O)O)N1CC(=O)N(C)c2c(Cl)cc(C#Cc3ccc(C(=N)N)cc3)cc2C1=O
InChIKey: GTMXZQFTECMERX-ZDUSSCGKSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of 17.5 uM ADP-induced platelet aggregation of human platelet-rich plasma
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 452.9, ALogP 2.31, HBA 4, HBD 3, PSA 127.79, QED 0.37
Compound (SMILES): C[C@H](CC(=O)O)N1CC(=O)N(C(C)(C)C)c2c(Cl)cc(C#Cc3ccc(C(=N)N)cc3)cc2C1=O
InChIKey: AKHLJKBUPDHNIH-OAHLLOKOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of 17.5 uM ADP-induced platelet aggregation of human platelet-rich plasma
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 494.98, ALogP 3.47, HBA 4, HBD 3, PSA 127.79, QED 0.34
Compound (SMILES): C[C@H](CC(=O)O)N1CC(=O)N(C)c2ccc(C#Cc3ccc(C(=N)N)cc3)cc2C1=O
InChIKey: WUDMWSRCKXOKCG-CQSZACIVSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of 17.5 uM ADP-induced platelet aggregation of human platelet-rich plasma
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 418.45, ALogP 1.65, HBA 4, HBD 3, PSA 127.79, QED 0.4
Compound (SMILES): C[C@@H](CC(=O)O)N1CC(=O)N(C)c2ccc(C#Cc3ccc(C(=N)N)cc3)cc2C1=O
InChIKey: WUDMWSRCKXOKCG-AWEZNQCLSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of 17.5 uM ADP-induced platelet aggregation of human platelet-rich plasma
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 418.45, ALogP 1.65, HBA 4, HBD 3, PSA 127.79, QED 0.4
Compound (SMILES): O=C(O)CCCC#Cc1ccc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2Cc2ccccc2)C(=O)O)cc1
InChIKey: RBSGWXBUZBWJCV-GOTSBHOMSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 476.53, ALogP 2.6, HBA 4, HBD 3, PSA 124.01, QED 0.36
Compound (SMILES): Cc1ccc([N+](=O)[O-])c(C(=O)Nc2ccc(C[C@H](NC(=O)C3CCC(=O)N3Cc3ccccc3)C(=O)O)cc2)c1
InChIKey: CNEQPYAXDOPBOW-LFQPHHBNSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay
Measurement: IC50 = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 544.56, ALogP 3.46, HBA 6, HBD 3, PSA 158.95, QED 0.26
Compound (SMILES): O=C(Nc1ccc(C[C@H](NC(=O)C2CCC(=O)N2Cc2ccccc2)C(=O)O)cc1)c1ccccc1[N+](=O)[O-]
InChIKey: HNZUOEFJYXSXOO-OWJIYDKWSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay
Measurement: IC50 = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 530.54, ALogP 3.15, HBA 6, HBD 3, PSA 158.95, QED 0.27
Compound (SMILES): CC1CCC(C[C@H](NC(=O)[C@@H]2CCC(=O)N2Cc2ccccc2)C(=O)O)CC1
InChIKey: MDQVFBMBEYUYPQ-VHZYLWGESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay
Measurement: IC50 = 42500 nM (pChEMBL 4.369999885559082)
Descriptors: MW 386.49, ALogP 2.96, HBA 3, HBD 2, PSA 86.71, QED 0.75
Compound (SMILES): O=C(Nc1ccc(C[C@H](NC(=O)C2CCC(=O)N2Cc2ccccc2)C(=O)O)cc1)c1ccc(F)cc1C(F)(F)F
InChIKey: WTQCOABHBBAPPQ-UXMRNZNESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 571.53, ALogP 4.4, HBA 4, HBD 3, PSA 115.81, QED 0.33
Compound (SMILES): O=C(Nc1ccc(C[C@H](NC(=O)C2CCC(=O)N2Cc2ccccc2)C(=O)O)cc1)c1cc(C(F)(F)F)ccc1C(F)(F)F
InChIKey: CEKDCNUHZKZGEF-UXMRNZNESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 621.53, ALogP 5.28, HBA 4, HBD 3, PSA 115.81, QED 0.28
Compound (SMILES): [N-]=[N+]=NCc1ccc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2Cc2ccccc2)C(=O)O)cc1
InChIKey: WNLVPHXGUWTQJN-OALUTQOASA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 421.46, ALogP 2.8, HBA 4, HBD 2, PSA 135.47, QED 0.37
Compound (SMILES): O=C(O)[C@H](Cc1ccc(CO)cc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
InChIKey: JZVBEYWTLPVGGO-OALUTQOASA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 396.44, ALogP 1.48, HBA 4, HBD 3, PSA 106.94, QED 0.63
Compound (SMILES): CCCCCOc1ccc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2Cc2ccccc2)C(=O)O)cc1
InChIKey: HAHHIXSSNVIPTB-GOTSBHOMSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 452.55, ALogP 3.56, HBA 4, HBD 2, PSA 95.94, QED 0.48
Compound (SMILES): O=C(Nc1ccc(C[C@H](NC(=O)C2CCC(=O)N2Cc2ccccc2)C(=O)O)cc1)c1c(Cl)cccc1Cl
InChIKey: WRHKZVFBIZOZCV-NQCNTLBGSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 554.43, ALogP 4.55, HBA 4, HBD 3, PSA 115.81, QED 0.36
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)Nc2ccc(C[C@H](NC(=O)C3CCC(=O)N3Cc3ccccc3)C(=O)O)cc2)cc1
InChIKey: QQSLHONKFQQQNS-UXMRNZNESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 564.62, ALogP 1.89, HBA 6, HBD 4, PSA 175.97, QED 0.29
Compound (SMILES): O=C(Nc1ccc(C[C@H](NC(=O)C2CCC(=O)N2Cc2ccccc2)C(=O)O)cc1)c1ccc(Cl)cc1[N+](=O)[O-]
InChIKey: UZDJXPGRSXEUQF-NQCNTLBGSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 564.98, ALogP 3.8, HBA 6, HBD 3, PSA 158.95, QED 0.25
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc(C[C@H](NC(=O)C2CCC(=O)N2Cc2ccccc2)C(=O)O)cc1
InChIKey: MAUMVJHUMXPCFT-UXMRNZNESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay
Measurement: IC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 560.56, ALogP 3.16, HBA 7, HBD 3, PSA 168.18, QED 0.24
Compound (SMILES): COc1ccc(-c2cccnc2C(=O)Nc2ccc(C[C@H](NC(=O)C3CCC(=O)N3Cc3ccccc3)C(=O)O)cc2)cc1
InChIKey: SIXJMSJQDGDEAK-XLTVJXRZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay
Measurement: IC50 = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 592.65, ALogP 4.31, HBA 6, HBD 3, PSA 137.93, QED 0.24
Compound (SMILES): O=C(Nc1ccc(C[C@H](NC(=O)C2CCC(=O)N2Cc2ccccc2)C(=O)O)cc1)c1ccnc2ccccc12
InChIKey: NISAMLYJCPALLS-QBHOUYDASA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 536.59, ALogP 3.79, HBA 5, HBD 3, PSA 128.7, QED 0.3
Compound (SMILES): C[C@@H](CC(=O)O)N1CC(=O)N(C(C)(C)C)c2ccc(C#Cc3ccc(C(=N)N)cc3)cc2C1=O
InChIKey: BXPUXQXIESIGAE-INIZCTEOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of 17.5 uM ADP-induced platelet aggregation of human platelet-rich plasma
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 460.53, ALogP 2.82, HBA 4, HBD 3, PSA 127.79, QED 0.37
Compound (SMILES): C[C@@H](CC(=O)O)N1CC(=O)N(C(C)(C)C)c2c(Cl)cc(C#Cc3ccc(C(=N)N)cc3)cc2C1=O
InChIKey: AKHLJKBUPDHNIH-HNNXBMFYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of 17.5 uM ADP-induced platelet aggregation of human platelet-rich plasma
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 494.98, ALogP 3.47, HBA 4, HBD 3, PSA 127.79, QED 0.34
Compound (SMILES): N#Cc1cccc(C(=O)Nc2ccc(C[C@H](NC(=O)C3CCC(=O)N3Cc3ccccc3)C(=O)O)cc2)c1
InChIKey: YYFKUOMPABOQQM-SKCDSABHSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 510.55, ALogP 3.11, HBA 5, HBD 3, PSA 139.6, QED 0.4
Compound (SMILES): CCC(C)[C@@H](CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCSC)C(=O)O)NCCCS
InChIKey: OKDGSNFZCCWNIF-VAJWBBEOSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: In vitro inhibition of bovine type-1 geranylgeranyl transferase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.72, ALogP 2.83, HBA 6, HBD 5, PSA 90.46, QED 0.18
Compound (SMILES): O=C(Nc1ccc(C[C@H](NC(=O)C2CCC(=O)N2Cc2ccccc2)C(=O)O)cc1)c1ccccn1
InChIKey: ZWJAIUSAQVAYBU-NQCNTLBGSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 486.53, ALogP 2.64, HBA 5, HBD 3, PSA 128.7, QED 0.43
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc(C[C@H](NC(=O)C2CCC(=O)N2Cc2ccccc2)C(=O)O)cc1
InChIKey: JREFABWTIILFKQ-SKCDSABHSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 544.56, ALogP 3.46, HBA 6, HBD 3, PSA 158.95, QED 0.26
Compound (SMILES): CCCCCOc1ccc(C[C@H](NC(=O)[C@@H]2CSCN2C(C)=O)C(=O)O)cc1
InChIKey: BVSRMHWDIHWGAW-ROUUACIJSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of CS-1 peptide binding to VLA-4 expressed in Ramos cells
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 408.52, ALogP 2.29, HBA 5, HBD 2, PSA 95.94, QED 0.58
Compound (SMILES): O=C(O)[C@H](Cc1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
InChIKey: MLRNFSVKZBPRQY-ZEQRLZLVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 589.59, ALogP 3.81, HBA 5, HBD 3, PSA 132.88, QED 0.33
Compound (SMILES): O=C(O)[C@H](Cc1ccc(CCc2ccccc2)cc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
InChIKey: CVUWQLOLIZSXAC-UIOOFZCWSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 470.57, ALogP 3.77, HBA 3, HBD 2, PSA 86.71, QED 0.47
Compound (SMILES): O=C(O)[C@H](Cc1ccc2c(c1)OCO2)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
InChIKey: IZMLGGSGIBWUDC-IRXDYDNUSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 410.43, ALogP 1.72, HBA 5, HBD 2, PSA 105.17, QED 0.72
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2Cc2ccccc2)C(=O)O)cc1
InChIKey: NVEKFYPJTHLEPY-OALUTQOASA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 396.44, ALogP 2, HBA 4, HBD 2, PSA 95.94, QED 0.71
Compound (SMILES): O=C(O)[C@H](Cc1cccc2ccccc12)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
InChIKey: PTGIMVQKAUHUKK-VXKWHMMOSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 416.48, ALogP 3.14, HBA 3, HBD 2, PSA 86.71, QED 0.62
Compound (SMILES): O=C(O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
InChIKey: GHGUDSMCAKQDNU-ROUUACIJSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 411.41, ALogP 1.9, HBA 5, HBD 2, PSA 129.85, QED 0.5
Compound (SMILES): O=C(Nc1ccc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2Cc2ccccc2)C(=O)O)cc1)c1ccccc1
InChIKey: HHXMIWYEGYZWLB-ZEQRLZLVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 485.54, ALogP 3.24, HBA 4, HBD 3, PSA 115.81, QED 0.43
Compound (SMILES): O=C(O)[C@H](Cc1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
InChIKey: HJQCMGCKGMGIAA-DQEYMECFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 517.54, ALogP 3.48, HBA 6, HBD 2, PSA 139.08, QED 0.29
Compound (SMILES): CC(C)CC(=O)N[C@H](CCCCNC(=O)c1ccc(C(=N)N)cc1)CC(=O)O
InChIKey: OPSRUAAFZJIVQO-MRXNPFEDSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen binding to immobilized human glycoprotein alpha IIb beta-3 integrin
Measurement: IC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 390.48, ALogP 1.88, HBA 4, HBD 5, PSA 145.37, QED 0.21
Compound (SMILES): O=C(O)[C@H](Cc1ccc(COc2ccc([N+](=O)[O-])cc2)cc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
InChIKey: REETUVUUHCYAMR-DQEYMECFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 517.54, ALogP 3.48, HBA 6, HBD 2, PSA 139.08, QED 0.29
Compound (SMILES): O=C(Nc1ccc(C[C@H](NC(=O)C2CCC(=O)N2Cc2ccccc2)C(=O)O)cc1)c1cc(F)c(F)cc1F
InChIKey: JAPQVBMKHYMVRJ-UXMRNZNESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 539.51, ALogP 3.66, HBA 4, HBD 3, PSA 115.81, QED 0.36
Compound (SMILES): N=C(N)c1ccc(C(=O)NCCCC[C@H](CC(=O)O)NC(=O)Cc2cccc3ccccc23)cc1
InChIKey: AJCAJRVJXQOQGR-JOCHJYFZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen binding to immobilized human glycoprotein alpha IIb beta-3 integrin
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 474.56, ALogP 3.23, HBA 4, HBD 5, PSA 145.37, QED 0.16
Compound (SMILES): O=C(NCc1ccc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2Cc2ccccc2)C(=O)O)cc1)c1cccnc1
InChIKey: SKIYQZPNINMPKR-ZEQRLZLVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 500.56, ALogP 2.31, HBA 5, HBD 3, PSA 128.7, QED 0.39
Compound (SMILES): COc1ccc(CCS(=O)(=O)N[C@H](CCCCNC(=O)c2ccc(C(=N)N)cc2)CC(=O)O)cc1
InChIKey: VYLURKBKHHADFJ-HXUWFJFHSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen binding to immobilized human glycoprotein alpha IIb beta-3 integrin
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 504.61, ALogP 1.88, HBA 6, HBD 5, PSA 171.67, QED 0.14
Compound (SMILES): COc1ccc(CCC(=O)N[C@H](CCCCNC(=O)c2ccc(C(=N)N)cc2)CC(=O)O)cc1
InChIKey: WWWQNOCFIMKBQL-HXUWFJFHSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen binding to immobilized human glycoprotein alpha IIb beta-3 integrin
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 468.55, ALogP 2.47, HBA 5, HBD 5, PSA 154.6, QED 0.16
Compound (SMILES): O=C(O)[C@H](Cc1ccc(/C=C/c2ccc([N+](=O)[O-])cc2)cc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
InChIKey: UCHDDYYOOFDPFV-AYFFKOHYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 513.55, ALogP 4.07, HBA 5, HBD 2, PSA 129.85, QED 0.24
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(C[C@H](NC(=O)C3CCC(=O)N3Cc3ccccc3)C(=O)O)cc2)c(OC)n1
InChIKey: YEIXEKIUHATHCQ-NQCNTLBGSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 546.58, ALogP 2.65, HBA 7, HBD 3, PSA 147.16, QED 0.33
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CCCNC(=O)Cc2ccc(C(=N)N)cc2)CC(=O)O)cc1
InChIKey: QMRDCHKQISKMJS-SFHVURJKSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen binding to immobilized human glycoprotein alpha IIb beta-3 integrin
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 460.56, ALogP 1.54, HBA 5, HBD 5, PSA 162.44, QED 0.18
Compound (SMILES): CC(C)CC(=O)N[C@@H](CCCNC(=O)Cc1ccc(C(=N)N)cc1)CC(=O)O
InChIKey: MDAJFZIQBMXEKL-INIZCTEOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen binding to immobilized human glycoprotein alpha IIb beta-3 integrin
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 390.48, ALogP 1.42, HBA 4, HBD 5, PSA 145.37, QED 0.21
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(C[C@H](NC(=O)C3CCC(=O)N3Cc3ccccc3)C(=O)O)cc2)c(Cl)n1
InChIKey: CANDGDJMWTWWGD-NQCNTLBGSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 535, ALogP 3.6, HBA 5, HBD 3, PSA 128.7, QED 0.36
Compound (SMILES): CCC(C)[C@@H](CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCSC)C(=O)O)NCC(N)CS
InChIKey: HTQHKXXZLMCPEX-ZRTAOYRGSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: In vitro inhibition of bovine type-1 geranylgeranyl transferase
Measurement: IC50 = 5750 nM (pChEMBL 5.239999771118164)
Descriptors: MW 484.73, ALogP 1.77, HBA 7, HBD 6, PSA 116.48, QED 0.19
Compound (SMILES): O=C(Nc1ccc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2Cc2ccccc2)C(=O)O)cc1)c1ccc([N+](=O)[O-])cc1
InChIKey: JTGFUTUCUXQYMA-ZEQRLZLVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 530.54, ALogP 3.15, HBA 6, HBD 3, PSA 158.95, QED 0.27
Compound (SMILES): O=C(Nc1ccc(C[C@H](NC(=O)C2CCC(=O)N2Cc2ccccc2)C(=O)O)cc1)c1cccnc1O
InChIKey: ZMHRAQMRFBHOKH-HMTLIYDFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 502.53, ALogP 2.34, HBA 6, HBD 4, PSA 148.93, QED 0.35
Compound (SMILES): O=C(O)[C@H](Cc1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
InChIKey: NBEMHTFXFAVVJX-ZEQRLZLVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 566.59, ALogP 2.7, HBA 7, HBD 3, PSA 176.02, QED 0.23
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2Cc2ccccc2)C(=O)O)cc1
InChIKey: NCNWVDNQQKXAAM-PKTNWEFCSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 586.65, ALogP 2.38, HBA 6, HBD 5, PSA 165.14, QED 0.22
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCc1ccc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2Cc2ccccc2)C(=O)O)cc1
InChIKey: VMRAPMKHFCHZKT-AWCRTANDSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 600.67, ALogP 2.06, HBA 6, HBD 5, PSA 165.14, QED 0.2
Compound (SMILES): O=C(O)[C@H](Cc1ccc(C#Cc2ccccc2)cc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
InChIKey: RQBROEVOERHIRF-UIOOFZCWSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 466.54, ALogP 3.39, HBA 3, HBD 2, PSA 86.71, QED 0.52
Compound (SMILES): N=C(N)c1ccc(CC(=O)NCCC[C@@H](CC(=O)O)NC(=O)CC23C[C@H]4C[C@@H](C2)C[C@@H](C3)C4)cc1
InChIKey: NAHSXOFCCYXMHP-AEVURDBMSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen binding to immobilized human glycoprotein alpha IIb beta-3 integrin
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 482.63, ALogP 2.98, HBA 4, HBD 5, PSA 145.37, QED 0.18
Compound (SMILES): Cc1ccc([N+](=O)[O-])c(C(=O)Nc2ccc(C[C@H](NC(=O)C3CCC(=O)N3Cc3ccccc3)C(=O)O)cc2)c1
InChIKey: CNEQPYAXDOPBOW-LFQPHHBNSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonistic activity against VLA-4 binding to recombinant human VCAM by ramos cell assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 544.56, ALogP 3.46, HBA 6, HBD 3, PSA 158.95, QED 0.26
Compound (SMILES): O=C(Nc1ccc(C[C@H](NC(=O)C2CCC(=O)N2Cc2ccccc2)C(=O)O)cc1)c1ccccc1[N+](=O)[O-]
InChIKey: HNZUOEFJYXSXOO-OWJIYDKWSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonistic activity against VLA-4 binding to recombinant human VCAM by ramos cell assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 530.54, ALogP 3.15, HBA 6, HBD 3, PSA 158.95, QED 0.27
Compound (SMILES): O=C(Nc1ccc(C[C@H](NC(=O)C2CCC(=O)N2Cc2ccccc2)C(=O)O)cc1)c1ccc(F)cc1C(F)(F)F
InChIKey: WTQCOABHBBAPPQ-UXMRNZNESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonistic activity against VLA-4 binding to recombinant human VCAM by ramos cell assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 571.53, ALogP 4.4, HBA 4, HBD 3, PSA 115.81, QED 0.33
Compound (SMILES): O=C(Nc1ccc(C[C@H](NC(=O)C2CCC(=O)N2Cc2ccccc2)C(=O)O)cc1)c1cc(C(F)(F)F)ccc1C(F)(F)F
InChIKey: CEKDCNUHZKZGEF-UXMRNZNESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonistic activity against VLA-4 binding to recombinant human VCAM by ramos cell assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 621.53, ALogP 5.28, HBA 4, HBD 3, PSA 115.81, QED 0.28
Compound (SMILES): O=C(Nc1ccc(C[C@H](NC(=O)C2CCC(=O)N2Cc2ccccc2)C(=O)O)cc1)c1c(Cl)cccc1Cl
InChIKey: WRHKZVFBIZOZCV-NQCNTLBGSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonistic activity against VLA-4 binding to recombinant human VCAM by ramos cell assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 554.43, ALogP 4.55, HBA 4, HBD 3, PSA 115.81, QED 0.36
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)Nc2ccc(C[C@H](NC(=O)C3CCC(=O)N3Cc3ccccc3)C(=O)O)cc2)cc1
InChIKey: QQSLHONKFQQQNS-UXMRNZNESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonistic activity against VLA-4 binding to recombinant human VCAM by ramos cell assay
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 564.62, ALogP 1.89, HBA 6, HBD 4, PSA 175.97, QED 0.29
Compound (SMILES): O=C(Nc1ccc(C[C@H](NC(=O)C2CCC(=O)N2Cc2ccccc2)C(=O)O)cc1)c1ccc(Cl)cc1[N+](=O)[O-]
InChIKey: UZDJXPGRSXEUQF-NQCNTLBGSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonistic activity against VLA-4 binding to recombinant human VCAM by ramos cell assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 564.98, ALogP 3.8, HBA 6, HBD 3, PSA 158.95, QED 0.25
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc(C[C@H](NC(=O)C2CCC(=O)N2Cc2ccccc2)C(=O)O)cc1
InChIKey: MAUMVJHUMXPCFT-UXMRNZNESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonistic activity against VLA-4 binding to recombinant human VCAM by ramos cell assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 560.56, ALogP 3.16, HBA 7, HBD 3, PSA 168.18, QED 0.24
Compound (SMILES): COc1ccc(-c2cccnc2C(=O)Nc2ccc(C[C@H](NC(=O)C3CCC(=O)N3Cc3ccccc3)C(=O)O)cc2)cc1
InChIKey: SIXJMSJQDGDEAK-XLTVJXRZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonistic activity against VLA-4 binding to recombinant human VCAM by ramos cell assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 592.65, ALogP 4.31, HBA 6, HBD 3, PSA 137.93, QED 0.24
Compound (SMILES): O=C(Nc1ccc(C[C@H](NC(=O)C2CCC(=O)N2Cc2ccccc2)C(=O)O)cc1)c1ccnc2ccccc12
InChIKey: NISAMLYJCPALLS-QBHOUYDASA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonistic activity against VLA-4 binding to recombinant human VCAM by ramos cell assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 536.59, ALogP 3.79, HBA 5, HBD 3, PSA 128.7, QED 0.3
Compound (SMILES): C[C@@H](CC(=O)O)N1CC(=O)N(C(C)(C)C)c2c(Cl)cc(C#Cc3ccc(C(=N)N)cc3)cc2C1=O
InChIKey: AKHLJKBUPDHNIH-HNNXBMFYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of 17.5 uM ADP-induced platelet aggregation of human platelet-rich plasma
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 494.98, ALogP 3.47, HBA 4, HBD 3, PSA 127.79, QED 0.34
Compound (SMILES): N#Cc1cccc(C(=O)Nc2ccc(C[C@H](NC(=O)C3CCC(=O)N3Cc3ccccc3)C(=O)O)cc2)c1
InChIKey: YYFKUOMPABOQQM-SKCDSABHSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonistic activity against VLA-4 binding to recombinant human VCAM by ramos cell assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 510.55, ALogP 3.11, HBA 5, HBD 3, PSA 139.6, QED 0.4
Compound (SMILES): O=C(Nc1ccc(C[C@H](NC(=O)C2CCC(=O)N2Cc2ccccc2)C(=O)O)cc1)c1ccccn1
InChIKey: ZWJAIUSAQVAYBU-NQCNTLBGSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonistic activity against VLA-4 binding to recombinant human VCAM by ramos cell assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 486.53, ALogP 2.64, HBA 5, HBD 3, PSA 128.7, QED 0.43
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc(C[C@H](NC(=O)C2CCC(=O)N2Cc2ccccc2)C(=O)O)cc1
InChIKey: JREFABWTIILFKQ-SKCDSABHSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonistic activity against VLA-4 binding to recombinant human VCAM by ramos cell assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 544.56, ALogP 3.46, HBA 6, HBD 3, PSA 158.95, QED 0.26
Compound (SMILES): O=C(O)[C@H](Cc1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
InChIKey: MLRNFSVKZBPRQY-ZEQRLZLVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonistic activity against VLA-4 binding to recombinant human VCAM by ramos cell assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 589.59, ALogP 3.81, HBA 5, HBD 3, PSA 132.88, QED 0.33
Compound (SMILES): O=C(Nc1ccc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2Cc2ccccc2)C(=O)O)cc1)c1ccccc1
InChIKey: HHXMIWYEGYZWLB-ZEQRLZLVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonistic activity against VLA-4 binding to recombinant human VCAM by ramos cell assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 485.54, ALogP 3.24, HBA 4, HBD 3, PSA 115.81, QED 0.43
Compound (SMILES): O=C(Nc1ccc(C[C@H](NC(=O)C2CCC(=O)N2Cc2ccccc2)C(=O)O)cc1)c1cc(F)c(F)cc1F
InChIKey: JAPQVBMKHYMVRJ-UXMRNZNESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonistic activity against VLA-4 binding to recombinant human VCAM by ramos cell assay
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 539.51, ALogP 3.66, HBA 4, HBD 3, PSA 115.81, QED 0.36
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(C[C@H](NC(=O)C3CCC(=O)N3Cc3ccccc3)C(=O)O)cc2)c(OC)n1
InChIKey: YEIXEKIUHATHCQ-NQCNTLBGSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonistic activity against VLA-4 binding to recombinant human VCAM by ramos cell assay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 546.58, ALogP 2.65, HBA 7, HBD 3, PSA 147.16, QED 0.33
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(C[C@H](NC(=O)C3CCC(=O)N3Cc3ccccc3)C(=O)O)cc2)c(Cl)n1
InChIKey: CANDGDJMWTWWGD-NQCNTLBGSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonistic activity against VLA-4 binding to recombinant human VCAM by ramos cell assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 535, ALogP 3.6, HBA 5, HBD 3, PSA 128.7, QED 0.36
Compound (SMILES): O=C(Nc1ccc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2Cc2ccccc2)C(=O)O)cc1)c1ccc([N+](=O)[O-])cc1
InChIKey: JTGFUTUCUXQYMA-ZEQRLZLVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonistic activity against VLA-4 binding to recombinant human VCAM by ramos cell assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 530.54, ALogP 3.15, HBA 6, HBD 3, PSA 158.95, QED 0.27
Compound (SMILES): O=C(Nc1ccc(C[C@H](NC(=O)C2CCC(=O)N2Cc2ccccc2)C(=O)O)cc1)c1cccnc1O
InChIKey: ZMHRAQMRFBHOKH-HMTLIYDFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonistic activity against VLA-4 binding to recombinant human VCAM by ramos cell assay
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 502.53, ALogP 2.34, HBA 6, HBD 4, PSA 148.93, QED 0.35
Compound (SMILES): O=C(O)[C@H](Cc1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
InChIKey: NBEMHTFXFAVVJX-ZEQRLZLVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonistic activity against VLA-4 binding to recombinant human VCAM by ramos cell assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 566.59, ALogP 2.7, HBA 7, HBD 3, PSA 176.02, QED 0.23
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2Cc2ccccc2)C(=O)O)cc1
InChIKey: NCNWVDNQQKXAAM-PKTNWEFCSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonistic activity against VLA-4 binding to recombinant human VCAM by ramos cell assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 586.65, ALogP 2.38, HBA 6, HBD 5, PSA 165.14, QED 0.22
Compound (SMILES): O=P(O)(O)C(O)(CCNCCCCc1ccccc1)P(=O)(O)O
InChIKey: JDIWTTKIIXYWHP-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibitory activity against farnesyl Pyrophosphate Synthase expressed as #NAME? (M)
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 367.28, ALogP 0.99, HBA 4, HBD 6, PSA 147.32, QED 0.26
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(C#N)cc2)CSSC[C@H](C(=O)N[C@@H](Cc2ccc(C#N)cc2)C(N)=O)NC1=O
InChIKey: NVRCIDVDOATWMU-PZBKDITISA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 5
Measurement: Ki = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 1127.37
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc3ccccc3c2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: WTCGFNGKABLMFK-JDPFVKLISA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 5
Measurement: Ki = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 1149.41
Compound (SMILES): O=P(O)(O)C(Nc1ccccn1)P(=O)(O)O
InChIKey: OEAFYMDEEMRBOS-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibitory activity against farnesyl Pyrophosphate Synthase was determined
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 268.1, ALogP 0.13, HBA 4, HBD 5, PSA 139.98, QED 0.49
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@@H](N)C(c2ccccc2)c2ccccc2)CSSC[C@@H](C(=O)N[C@H](C(N)=O)C(c2ccccc2)c2ccccc2)NC1=O
InChIKey: PBCRELBKGRVORN-DFVFADGESA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 5
Measurement: Ki = 461 nM (pChEMBL 6.340000152587891)
Descriptors: MW 1244.55
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc3ccccc3c2)CSSC[C@H](C(=O)N[C@H](C(N)=O)C(c2ccccc2)c2ccccc2)NC1=O
InChIKey: NUBKAVGOKIBUDW-DZDBGDIESA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 5
Measurement: Ki = 725 nM (pChEMBL 6.139999866485596)
Descriptors: MW 1203.51
Compound (SMILES): CN(CCCc1ccccc1)CCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: CCUVTLJATBXQHJ-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibitory activity against farnesyl Pyrophosphate Synthase expressed as #NAME? (M)
Measurement: IC50 = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 367.28, ALogP 0.94, HBA 4, HBD 5, PSA 138.53, QED 0.41
Compound (SMILES): O=P(O)(O)C(O)(Cc1ccccn1)P(=O)(O)O
InChIKey: XXNASZAYANFLID-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human FPPS using [14C]-IPP and FPP as substrates after 10 mins by scintillation counting
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 283.11, ALogP -0.37, HBA 4, HBD 5, PSA 148.18, QED 0.47
Compound (SMILES): O=P(O)(O)C(O)(Cc1ccccc1)P(=O)(O)O
InChIKey: DNTYYKAZXNGNBX-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Bos taurus
UniProt: P20456
Assay: Concentration required for 50% inhibition of Inositol monophosphatase
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 282.12, ALogP 0.23, HBA 3, HBD 5, PSA 135.29, QED 0.5
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc3ccccc3c2)CSSC[C@H](C(=O)N[C@@H](Cc2ccc(F)cc2)C(N)=O)NC1=O
InChIKey: CMAZOTLBTNGGSS-TVEITAAYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 5
Measurement: Ki = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 1145.4
Compound (SMILES): NCCCC[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc3ccccc3c2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC(=O)CNC1=O
InChIKey: URGHEMXGVHHWOC-DBUBICOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 5
Measurement: Ki = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 1135.39
Compound (SMILES): CN(CCc1ccccc1)CCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: GSOPCSRILKZIPB-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibitory activity against farnesyl Pyrophosphate Synthase expressed as #NAME? (M)
Measurement: IC50 = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 353.25, ALogP 0.55, HBA 4, HBD 5, PSA 138.53, QED 0.43
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2cccc(F)c2)CSSC[C@H](C(=O)N[C@@H](Cc2cccc(F)c2)C(N)=O)NC1=O
InChIKey: XXEIFBVIMQQYBX-HGYOODBQSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 5
Measurement: Ki = 748 nM (pChEMBL 6.130000114440918)
Descriptors: MW 1113.33