lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COn1c(=O)n2c3c(cccc31)-n1cnc(-c3noc(C4CC4)n3)c1C2
InChIKey: TZOCFNOFVIRARU-UHFFFAOYSA-N
Target: GABA A receptor alpha-6/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P30191
Assay: Displacement of [3H]-Ro- 15-4513 from alpha-6 beta2 gamma2 subunits of Rat GABA-A receptor expressed in Sf-9 insect cell membranes
Measurement: Ki > 589 nM (pChEMBL 6.230000019073486)
Descriptors: MW 350.34, ALogP 1.34, HBA 9, HBD 0, PSA 92.9, QED 0.49
Compound (SMILES): O=C1CNc2cccc3c2N1Cc1c(-c2noc(C4CC4)n2)ncn1-3
InChIKey: OZHYKVCSXJSSLT-UHFFFAOYSA-N
Target: GABA A receptor alpha-6/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P30191
Assay: Displacement of [3H]-Ro- 15-4513 from alpha-6 beta2 gamma2 subunits of Rat GABA-A receptor expressed in Sf-9 insect cell membranes
Measurement: Ki > 589 nM (pChEMBL 6.230000019073486)
Descriptors: MW 334.34, ALogP 2.07, HBA 7, HBD 1, PSA 89.08, QED 0.77
Compound (SMILES): O=C1OCc2cccc3c2N1Cc1c(-c2noc(C4CC4)n2)ncn1-3
InChIKey: YLMJCZWTTACJTC-UHFFFAOYSA-N
Target: GABA A receptor alpha-6/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P30191
Assay: Displacement of [3H]-Ro- 15-4513 from alpha-6 beta2 gamma2 subunits of Rat GABA-A receptor expressed in Sf-9 insect cell membranes
Measurement: Ki > 589 nM (pChEMBL 6.230000019073486)
Descriptors: MW 335.32, ALogP 2.77, HBA 7, HBD 0, PSA 86.28, QED 0.72
Compound (SMILES): CC1(C)CC(=O)N2Cc3c(-c4noc(C5CC5)n4)ncn3-c3cccc1c32
InChIKey: ZSDLFZKXYVEZDI-UHFFFAOYSA-N
Target: GABA A receptor alpha-6/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P30191
Assay: Displacement of [3H]-Ro- 15-4513 from alpha-6 beta2 gamma2 subunits of Rat GABA-A receptor expressed in Sf-9 insect cell membranes
Measurement: Ki > 589 nM (pChEMBL 6.230000019073486)
Descriptors: MW 361.41, ALogP 3.33, HBA 6, HBD 0, PSA 77.05, QED 0.7
Compound (SMILES): O=C1CCc2cccc3c2N1Cc1c(-c2noc(C4CC4)n2)ncn1-3
InChIKey: SORFZVOJBTUPJU-UHFFFAOYSA-N
Target: GABA A receptor alpha-6/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P30191
Assay: Displacement of [3H]-Ro- 15-4513 from alpha-6 beta2 gamma2 subunits of Rat GABA-A receptor expressed in Sf-9 insect cell membranes
Measurement: Ki > 589 nM (pChEMBL 6.230000019073486)
Descriptors: MW 333.35, ALogP 2.59, HBA 6, HBD 0, PSA 77.05, QED 0.72
Compound (SMILES): O=C1CCC2c3c(-c4noc(C5CC5)n4)ncn3-c3ccccc3N12
InChIKey: KIGZWNHARYMTNM-UHFFFAOYSA-N
Target: GABA A receptor alpha-6/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P30191
Assay: Displacement of [3H]-Ro- 15-4513 from alpha-6 beta2 gamma2 subunits of Rat GABA-A receptor expressed in Sf-9 insect cell membranes
Measurement: Ki = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 333.35, ALogP 2.98, HBA 6, HBD 0, PSA 77.05, QED 0.72
Compound (SMILES): O=C1CC(c2ccccc2)c2cccc3c2N1Cc1c(-c2noc(C4CC4)n2)ncn1-3
InChIKey: JPQHYVFTCPAEGO-UHFFFAOYSA-N
Target: GABA A receptor alpha-6/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P30191
Assay: Displacement of [3H]-Ro- 15-4513 from alpha-6 beta2 gamma2 subunits of Rat GABA-A receptor expressed in Sf-9 insect cell membranes
Measurement: Ki > 589 nM (pChEMBL 6.230000019073486)
Descriptors: MW 409.45, ALogP 4.18, HBA 6, HBD 0, PSA 77.05, QED 0.51
Compound (SMILES): O=C(O)C[C@@H](c1cccnc1)N1CCN(CCCc2ccc3c(n2)NCCC3)C1=O
InChIKey: ODFWEQUMDQJBJZ-IBGZPJMESA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alphaV-beta3 integrin binding
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 409.49, ALogP 2.72, HBA 5, HBD 2, PSA 98.66, QED 0.7
Compound (SMILES): CCCCCCCCCC[C@H](O)[C@H]1CC[C@@H]([C@@H]2CC[C@H]([C@H](O)CCCCCCCCCC[C@@H](O)CC3=C[C@H](C)OC3=O)O2)O1
InChIKey: MBABCNBNDNGODA-WPZDJQSSSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P25708
Assay: Inhibition of NADH oxidase activity.
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 622.93, ALogP 7.86, HBA 7, HBD 3, PSA 105.45, QED 0.07
Compound (SMILES): CCCCCCCCCCC(=O)[C@H]1CC[C@@H]([C@@H]2CC[C@H]([C@H](O)CCCCCCCCCCC(=O)CC3=C[C@H](C)OC3=O)O2)O1
InChIKey: CBHPKKNEMFYONB-MOXLYIMVSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P25708
Assay: Inhibition of NADH oxidase activity.
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 618.9, ALogP 8.27, HBA 7, HBD 1, PSA 99.13, QED 0.08
Compound (SMILES): CCCCCCCCCC[C@H](OS(C)(=O)=O)[C@H]1CC[C@@H]([C@@H]2CC[C@H]([C@@H](CCCCCCCCCC[C@H](CC3=C[C@H](C)OC3=O)OS(C)(=O)=O)OS(C)(=O)=O)O2)O1
InChIKey: HHBCOHDGCPYWDG-XHVFZZHZSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P25708
Assay: Inhibition of NADH oxidase activity.
Measurement: IC50 = 1.68 nM (pChEMBL 8.779999732971191)
Descriptors: MW 857.2, ALogP 7.81, HBA 13, HBD 0, PSA 174.87, QED 0.04
Compound (SMILES): CCCCCCCCCC/C(=N\O)[C@H]1CC[C@@H]([C@@H]2CC[C@H]([C@H](O)CCCCCCCCCC/C(CC3=C[C@H](C)OC3=O)=N\O)O2)O1
InChIKey: CEPOMJGLVCCMJH-CSQHUBCTSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P25708
Assay: Inhibition of NADH oxidase activity.
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 648.93, ALogP 8.8, HBA 9, HBD 3, PSA 130.17, QED 0.03
Compound (SMILES): CCCCCC[C@@H](CCC[C@H](OS(C)(=O)=O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@@H](CCCCCCCCCCCCC3=C[C@H](C)OC3=O)OS(C)(=O)=O)O2)O1)OS(C)(=O)=O
InChIKey: NAEUZWJTGUEVPA-KYZDWFFPSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P25708
Assay: Inhibition of NADH oxidase activity.
Measurement: IC50 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 857.2, ALogP 7.81, HBA 13, HBD 0, PSA 174.87, QED 0.04
Compound (SMILES): CCCCCC/C(CCC[C@H](O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](O)CCCCCCCCCCCCC3=C[C@H](C)OC3=O)O2)O1)=N\O
InChIKey: FYBJHIWJSMZEPX-VFMVXFEXSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P25708
Assay: Inhibition of NADH oxidase activity.
Measurement: IC50 = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 635.93, ALogP 8.33, HBA 8, HBD 3, PSA 117.81, QED 0.03
Compound (SMILES): CCCCCCC(=O)CCC[C@H](O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](O)CCCCCCCCCCCCC3=C[C@H](C)OC3=O)O2)O1
InChIKey: UXAFVVQVJFYYBS-QJUHSENFSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P25708
Assay: Inhibition of NADH oxidase activity.
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 620.91, ALogP 8.07, HBA 7, HBD 2, PSA 102.29, QED 0.08
Compound (SMILES): CCCCCC(CCCC[C@H](OS(C)(=O)=O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@@H](CCCCCCCCCCCCC3=C[C@H](C)OC3=O)OS(C)(=O)=O)O2)O1)OS(C)(=O)=O
InChIKey: DHKGPYCSFJSYNO-SMFLWMKNSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P25708
Assay: Inhibition of NADH oxidase activity.
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 857.2, ALogP 7.81, HBA 13, HBD 0, PSA 174.87, QED 0.04
Compound (SMILES): CCCCCCCCCC[C@H](O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](O)CCCC/C(CCCCCCCC3=C[C@H](C)OC3=O)=N\O)O2)O1
InChIKey: LNFDDUPIVWWKNE-SXXIFSKSSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P25708
Assay: Inhibition of NADH oxidase activity.
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 635.93, ALogP 8.33, HBA 8, HBD 3, PSA 117.81, QED 0.03
Compound (SMILES): CCCCCCCCCC[C@H](O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](O)CCCCC(O)CCCCCCCC3=C[C@H](C)OC3=O)O2)O1
InChIKey: ZKPIIYAYSXXUDC-OKFJYEHJSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P25708
Assay: Inhibition of NADH oxidase activity.
Measurement: IC50 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 622.93, ALogP 7.86, HBA 7, HBD 3, PSA 105.45, QED 0.07
Compound (SMILES): CCCCCCCCCCC(=O)[C@H]1CC[C@H]([C@H]2CC[C@H](C(=O)CCCCC(=O)CCCCCCCC3=C[C@H](C)OC3=O)O2)O1
InChIKey: DFVLOQMPEVDZAU-VWQMRVPLSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P25708
Assay: Inhibition of NADH oxidase activity.
Measurement: IC50 = 1.65 nM (pChEMBL 8.779999732971191)
Descriptors: MW 616.88, ALogP 8.48, HBA 7, HBD 0, PSA 95.97, QED 0.07
Compound (SMILES): CCCCCCCCCC[C@H](O)[C@H]1CC[C@@H]([C@@H]2CC[C@H]([C@H](O)CCCCCCCCCCC(=O)CC3=C[C@H](C)OC3=O)O2)O1
InChIKey: QAHJGPSYZILCHQ-DQOXXXPWSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P25708
Assay: Inhibition of NADH oxidase activity.
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 620.91, ALogP 8.07, HBA 7, HBD 2, PSA 102.29, QED 0.08
Compound (SMILES): CCCCCCCCCC[C@H](O)[C@H]1CC[C@@H]([C@@H]2CC[C@H]([C@H](O)CCCCCCCCCC/C(CC3=C[C@H](C)OC3=O)=N\O)O2)O1
InChIKey: GVLSVKGOFMNFEM-OBZGEOOZSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P25708
Assay: Inhibition of NADH oxidase activity.
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 635.93, ALogP 8.33, HBA 8, HBD 3, PSA 117.81, QED 0.03
Compound (SMILES): O=C(O)C[C@@H](c1ccc2c(c1)OCC2)N1CCN(CCCc2ccc3c(n2)NCCC3)C1=O
InChIKey: WURWJPCCHUZQHY-NRFANRHFSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alphaV-beta3 integrin binding
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 450.54, ALogP 3.26, HBA 5, HBD 2, PSA 95, QED 0.64
Compound (SMILES): COc1ccc([C@H](CC(=O)O)N2CCN(CCCc3ccc4c(n3)NCCC4)C2=O)cc1F
InChIKey: RGDXUISAOHECQH-FQEVSTJZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alphaV-beta3 integrin binding
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 456.52, ALogP 3.47, HBA 5, HBD 2, PSA 95, QED 0.6
Compound (SMILES): CCCCCCCCCC[C@H](O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](O)CCCCCCCCCCCCC3=C[C@H](C)OC3=O)O2)O1
InChIKey: URLVCROWVOSNPT-HJPPHTJLSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P25708
Assay: Inhibition of NADH oxidase activity.
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 606.93, ALogP 8.89, HBA 6, HBD 2, PSA 85.22, QED 0.08
Compound (SMILES): CCCCCC(CCCC[C@H](OC(C)=O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@@H](CCCCCCCCCCCCC3=C[C@H](C)OC3=O)OC(C)=O)O2)O1)OC(C)=O
InChIKey: NZHKXAMABVRCCW-FVTLWSSBSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P25708
Assay: Inhibition of NADH oxidase activity.
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 749.04, ALogP 9.57, HBA 10, HBD 0, PSA 123.66, QED 0.04
Compound (SMILES): CCCCCCCCCC[C@H](O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](O)CCCCC(=O)CCCCCCCC3=C[C@H](C)OC3=O)O2)O1
InChIKey: WWBQKABSNQOYBU-YTUOZMILSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P25708
Assay: Inhibition of NADH oxidase activity.
Measurement: IC50 = 1.52 nM (pChEMBL 8.819999694824219)
Descriptors: MW 620.91, ALogP 8.07, HBA 7, HBD 2, PSA 102.29, QED 0.08
Compound (SMILES): CCCCCCCCCC[C@H](O)[C@H]1CC[C@@H]([C@@H]2CC[C@H]([C@H](O)CCCCCCCC[C@@H](O)CC3=C[C@H](C)OC3=O)O2)O1
InChIKey: YVZIPERWMPDEIZ-FIWQLPPOSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P25708
Assay: Inhibition of NADH oxidase activity.
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 594.87, ALogP 7.08, HBA 7, HBD 3, PSA 105.45, QED 0.09
Compound (SMILES): CCCCCCCCCC[C@H](OC(C)=O)[C@H]1CC[C@@H]([C@@H]2CC[C@H]([C@@H](CCCCCCCCCC[C@H](CC3=C[C@H](C)OC3=O)OC(C)=O)OC(C)=O)O2)O1
InChIKey: XSROKWVIBRHQHL-GSSHLXOESA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P25708
Assay: Inhibition of NADH oxidase activity.
Measurement: IC50 = 1.46 nM (pChEMBL 8.84000015258789)
Descriptors: MW 749.04, ALogP 9.57, HBA 10, HBD 0, PSA 123.66, QED 0.04
Compound (SMILES): CCCCCC[C@@H](CCC[C@H](OC(C)=O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@@H](CCCCCCCCCCCCC3=C[C@H](C)OC3=O)OC(C)=O)O2)O1)OC(C)=O
InChIKey: YGRBMDQABYMYPP-DPGFWMLMSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P25708
Assay: Inhibition of NADH oxidase activity.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 749.04, ALogP 9.57, HBA 10, HBD 0, PSA 123.66, QED 0.04
Compound (SMILES): CCCCCC[C@H](CCC[C@@H](N=[N+]=[N-])[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](CCCCCCCCCCCCC3=C[C@H](C)OC3=O)N=[N+]=[N-])O2)O1)N=[N+]=[N-]
InChIKey: XCLPEAPBYRWGPK-LUVUIASKSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P25708
Assay: Inhibition of NADH oxidase activity.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 697.97, ALogP 11.81, HBA 7, HBD 0, PSA 191.04, QED 0.03
Compound (SMILES): COc1ccc([C@H](CC(=O)O)N2CCN(CCCc3ccc4c(n3)NCCC4)C2=O)cn1
InChIKey: HGFOOLONGOBCMP-IBGZPJMESA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alphaV-beta3 integrin binding
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 439.52, ALogP 2.73, HBA 6, HBD 2, PSA 107.89, QED 0.62
Compound (SMILES): CCSC[C@H](CC1CCCCC1)NCc1ccc(C(=O)N[C@@H](CCSC)C(=O)O)c(-c2ccccc2C)c1
InChIKey: SAVLZOMOKUOGAK-SVEHJYQDSA-N
Target: Protein farnesyltransferase (PFT) (PROTEIN COMPLEX), Plasmodium falciparum
UniProt: Q5EI73
Assay: Inhibition of biotinylated lamin B peptide farnesylation by Plasmodium falciparum farnesyltransferase
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 556.84, ALogP 6.78, HBA 5, HBD 3, PSA 78.43, QED 0.22
Compound (SMILES): COc1ccc([C@H](CC(=O)O)N2CCN(CCC(=O)c3ccc4c(n3)NCCC4)C2=O)cn1
InChIKey: KWKNIANILQEFIG-SFHVURJKSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alphaV-beta3 integrin binding
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 453.5, ALogP 2.37, HBA 7, HBD 2, PSA 124.96, QED 0.55
Compound (SMILES): COc1ccc([C@H](CC(=O)O)N2CCN(CCCc3ccc4c(n3)NC(=O)CC4)C2=O)cn1
InChIKey: HKJVTJLXBTWJFY-SFHVURJKSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alphaV-beta3 integrin binding
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 453.5, ALogP 2.26, HBA 6, HBD 2, PSA 124.96, QED 0.6
Compound (SMILES): COc1ccc([C@H](CC(=O)O)N2CCN(CCCc3ccc4c(n3)NC(O)CC4)C2=O)cn1
InChIKey: YSUOCWJZGZEUQT-OYKVQYDMSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alphaV-beta3 integrin binding
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 455.52, ALogP 2.05, HBA 7, HBD 3, PSA 128.12, QED 0.52
Compound (SMILES): CN1Cc2cc(C(=O)N3CCC(C4CCNCC4)CC3)ccc2NC(CC(=O)O)C1=O
InChIKey: PYZOVVQJTLOHDG-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of binding to purified integrin alphaIIb-beta3 of human platelets
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 428.53, ALogP 1.77, HBA 5, HBD 3, PSA 101.98, QED 0.68
Compound (SMILES): CN(CCCC1CCNCC1)C(=O)c1ccc2c(c1)CN(CCc1ccccc1)C(=O)C(CC(=O)O)N2
InChIKey: UHHDYMXTEYGGTM-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of binding to purified integrin alphaIIb-beta3 of human platelets
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 506.65, ALogP 3.38, HBA 5, HBD 3, PSA 101.98, QED 0.46
Compound (SMILES): COc1ccc([C@H](CC(=O)O)N2CCN(CCCc3ccc4c(n3)NCCC4)C2=O)cn1
InChIKey: HGFOOLONGOBCMP-IBGZPJMESA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alphaIIb-beta3 integrin mediated platelet aggregation
Measurement: IC50 = 34700 nM (pChEMBL 4.460000038146973)
Descriptors: MW 439.52, ALogP 2.73, HBA 6, HBD 2, PSA 107.89, QED 0.62
Compound (SMILES): COc1ccc([C@H](CC(=O)O)N2CCN(CCCc3ccc4c(n3)NCCC4)C2=O)cn1
InChIKey: HGFOOLONGOBCMP-IBGZPJMESA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Antagonist activity at integrin alpha5beta1 in human K562 cells assessed as inhibition of cell adhesion
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 439.52, ALogP 2.73, HBA 6, HBD 2, PSA 107.89, QED 0.62
Compound (SMILES): COc1ccc([C@H](CC(=O)O)N2CCN(CCCc3ccc4c(n3)NCCC4)C2=O)cn1
InChIKey: HGFOOLONGOBCMP-IBGZPJMESA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Antagonist activity at integrin alpha5beta1 in human A375M cells assessed as inhibition of cell adhesion in presence of Mg2+ and MK-0429
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 439.52, ALogP 2.73, HBA 6, HBD 2, PSA 107.89, QED 0.62
Compound (SMILES): COc1ccc([C@H](CC(=O)O)N2CCN(CCCc3ccc4c(n3)NCCC4)C2=O)cn1
InChIKey: HGFOOLONGOBCMP-IBGZPJMESA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Antagonist activity at integrin alphaVbeta3 in human A375M cells assessed as cell adhesion to fibrinogen in presence of Mg2+
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 439.52, ALogP 2.73, HBA 6, HBD 2, PSA 107.89, QED 0.62
Compound (SMILES): CN(C(=O)c1ccc2c(c1)CN(CCc1ccccc1)C(=O)C(CC(=O)O)N2)c1cccc(C(=N)N)c1
InChIKey: HUBBACSOGNISBA-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of binding to purified integrin alphaIIb-beta3 of human platelets
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 499.57, ALogP 3.09, HBA 5, HBD 4, PSA 139.82, QED 0.28
Compound (SMILES): CN1Cc2cc(C(=O)N3CCC(C4CCNCC4)CC3)ccc2N[C@H](CC(=O)O)C1=O
InChIKey: PYZOVVQJTLOHDG-HXUWFJFHSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of binding to purified integrin alphaIIb-beta3 of human platelets
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 428.53, ALogP 1.77, HBA 5, HBD 3, PSA 101.98, QED 0.68
Compound (SMILES): O=C(O)CC1Nc2ccc(C(=O)N3CCC(C4CCNCC4)CC3)cc2CN(CCc2ccccc2)C1=O
InChIKey: OPDQGEZDVZHFLO-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of binding to purified integrin alphaIIb-beta3 of human platelets
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 518.66, ALogP 3.38, HBA 5, HBD 3, PSA 101.98, QED 0.52
Compound (SMILES): N=C(N)c1ccc(COc2ccc3c(c2)CCC(CC(=O)O)C3)cc1
InChIKey: JBFRPXICSLGTPW-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen binding to purified human alpha IIb beta-3 integrin (GP IIb-IIIa)
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 338.41, ALogP 3.13, HBA 3, HBD 3, PSA 96.4, QED 0.56
Compound (SMILES): N=C(N)c1ccc(COc2ccc3c(c2)CCC(CC(=O)O)O3)cc1
InChIKey: CJDNCRHRAFTMLI-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen binding to purified human alpha IIb beta-3 integrin (GP IIb-IIIa)
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 340.38, ALogP 2.72, HBA 4, HBD 3, PSA 105.63, QED 0.55
Compound (SMILES): N=C(N)c1ccc(COc2ccc3c(c2)CCN(CC(=O)O)C3)cc1
InChIKey: YSZGDCBWQIVAAU-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen binding to purified human alpha IIb beta-3 integrin (GP IIb-IIIa)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 339.4, ALogP 1.99, HBA 4, HBD 3, PSA 99.64, QED 0.55
Compound (SMILES): CN1Cc2cc(C(=O)N3CCC(C4CCNCC4)CC3)ccc2N[C@@H](CC(=O)O)C1=O
InChIKey: PYZOVVQJTLOHDG-FQEVSTJZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: inhibition of ADP-induced platelet aggregation in human platelet rich plasma
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 428.53, ALogP 1.77, HBA 5, HBD 3, PSA 101.98, QED 0.68
Compound (SMILES): N=C(N)c1ccc(COc2ccc3c(=O)n(CC(=O)O)ccc3c2)cc1
InChIKey: WBYGXYNVNRWGSI-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen binding to purified human alpha IIb beta-3 integrin (GP IIb-IIIa)
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 351.36, ALogP 1.95, HBA 5, HBD 3, PSA 118.4, QED 0.46
Compound (SMILES): N=C(N)c1ccc(C(=O)Nc2ccc3c(c2)CCC(CC(=O)O)C3)cc1
InChIKey: ZNGZDOVQBYPJEY-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen binding to purified human alpha IIb beta-3 integrin (GP IIb-IIIa)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 351.41, ALogP 2.8, HBA 3, HBD 4, PSA 116.27, QED 0.49
Compound (SMILES): N=C(N)c1ccc(COc2ccc3c(c2)CC(=O)N(CC(=O)O)C3)cc1
InChIKey: OOCPWZJSJAQEAD-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen binding to purified human alpha IIb beta-3 integrin (GP IIb-IIIa)
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 353.38, ALogP 1.52, HBA 4, HBD 3, PSA 116.71, QED 0.54
Compound (SMILES): N=C(N)c1ccc(COc2ccc3c(c2)CCC(CC(=O)O)C3=O)cc1
InChIKey: NKRWILYYDJVOHQ-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen binding to purified human alpha IIb beta-3 integrin (GP IIb-IIIa)
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 352.39, ALogP 2.77, HBA 4, HBD 3, PSA 113.47, QED 0.55
Compound (SMILES): N=C(N)c1ccc(C(=O)Nc2ccc3c(c2)CCN(CC(=O)O)C3)cc1
InChIKey: IUYFYZYWSXDLLJ-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen binding to purified human alpha IIb beta-3 integrin (GP IIb-IIIa)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 352.39, ALogP 1.67, HBA 4, HBD 4, PSA 119.51, QED 0.48
Compound (SMILES): NC(=O)N1CCC(CC(=O)N2CCN(C3c4ccc(Cl)cc4CCc4cc(Br)cnc43)CC2)CC1
InChIKey: QXMXLXMWARQWNN-UHFFFAOYSA-N
Target: geranylgeranyltransferase type-I (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Inhibition of rat Geranylgeranyl transferase (GGPT)
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 560.92, ALogP 4.01, HBA 4, HBD 1, PSA 82.77, QED 0.61
Compound (SMILES): N=C(N)c1ccc(COc2ccc(C(=O)NCC(=O)O)cc2)cc1
InChIKey: UGLSHEYAISHSIG-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen binding to purified human alpha IIb beta-3 integrin (GP IIb-IIIa)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 327.34, ALogP 1.36, HBA 4, HBD 4, PSA 125.5, QED 0.45
Compound (SMILES): N=C(N)c1ccc(COc2ccc3c(c2)CN(CC(=O)O)C3=O)cc1
InChIKey: IBZYOIITYJUPHN-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen binding to purified human alpha IIb beta-3 integrin (GP IIb-IIIa)
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 339.35, ALogP 1.59, HBA 4, HBD 3, PSA 116.71, QED 0.55
Compound (SMILES): N=C(N)c1ccc(COc2ccc3c(c2)CCCN(CC(=O)O)C3=O)cc1
InChIKey: GFVDFBPGTNSOJI-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen binding to purified human alpha IIb beta-3 integrin (GP IIb-IIIa)
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 367.41, ALogP 2.02, HBA 4, HBD 3, PSA 116.71, QED 0.53
Compound (SMILES): Oc1noc(C2CCNCC2)c1Cc1ccc2ccccc2c1
InChIKey: QUBHUQVCFZIJRF-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P19969
Assay: Displacement of [3H]muscimol from GABAA alpha-1-beta-3-gamma-2S in rat brain membrane
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 308.38, ALogP 3.59, HBA 4, HBD 2, PSA 58.29, QED 0.78
Compound (SMILES): CN1Cc2cc(C(=O)N3CCC(C4CCNCC4)CC3)ccc2N[C@@H](CC(=O)O)C1=O
InChIKey: PYZOVVQJTLOHDG-FQEVSTJZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of binding to purified integrin alphaIIb-beta3 of human platelets
Measurement: Ki = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 428.53, ALogP 1.77, HBA 5, HBD 3, PSA 101.98, QED 0.68
Compound (SMILES): Oc1noc(C2CCNCC2)c1Cc1ccc2ccccc2c1
InChIKey: QUBHUQVCFZIJRF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity at human GABAA alpha-1-beta-3-gamma-2S expressed in Xenopus oocytes by voltage-clamp electrophysiology
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 308.38, ALogP 3.59, HBA 4, HBD 2, PSA 58.29, QED 0.78
Compound (SMILES): Oc1noc(C2CCNCC2)c1Cc1ccc2ccccc2c1
InChIKey: QUBHUQVCFZIJRF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Antagonist activity at human GABAA alpha-1-beta-2-gamma-2 receptor expressed in mouse tsA201 cells by FMP red assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 308.38, ALogP 3.59, HBA 4, HBD 2, PSA 58.29, QED 0.78
Compound (SMILES): Oc1noc(C2CCNCC2)c1Cc1ccc2ccccc2c1
InChIKey: QUBHUQVCFZIJRF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Antagonist activity at human GABAA alpha-1-beta-2-gamma-2 receptor expressed in mouse tsA201 cells by FMP red assay
Measurement: IC50 = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 308.38, ALogP 3.59, HBA 4, HBD 2, PSA 58.29, QED 0.78
Compound (SMILES): Oc1noc(C2CCNCC2)c1Cc1ccc2ccccc2c1
InChIKey: QUBHUQVCFZIJRF-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Displacement of [3H]muscimol from GABAA alpha-1-beta-3-gamma-2S in rat brain membrane
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 308.38, ALogP 3.59, HBA 4, HBD 2, PSA 58.29, QED 0.78
Compound (SMILES): Oc1noc(C2CCNCC2)c1Cc1ccc2ccccc2c1
InChIKey: QUBHUQVCFZIJRF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Binding affinity at human GABAA alpha-1-beta-3-gamma-2S expressed in Xenopus oocytes by voltage-clamp electrophysiology
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 308.38, ALogP 3.59, HBA 4, HBD 2, PSA 58.29, QED 0.78
Compound (SMILES): Oc1noc(C2CCNCC2)c1Cc1ccc2ccccc2c1
InChIKey: QUBHUQVCFZIJRF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Antagonist activity at human GABAA alpha-1-beta-2-gamma-2 receptor expressed in mouse tsA201 cells by FMP red assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 308.38, ALogP 3.59, HBA 4, HBD 2, PSA 58.29, QED 0.78
Compound (SMILES): Oc1noc(C2CCNCC2)c1Cc1ccc2ccccc2c1
InChIKey: QUBHUQVCFZIJRF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Antagonist activity at human GABAA alpha-1-beta-2-gamma-2 receptor expressed in mouse tsA201 cells by FMP red assay
Measurement: IC50 = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 308.38, ALogP 3.59, HBA 4, HBD 2, PSA 58.29, QED 0.78
Compound (SMILES): N=C(N)c1ccc(C(=O)NCC(=O)N2CCN(CC(=O)O)C(=O)[C@@H]2Cc2ccccc2)cc1
InChIKey: ANNPMNNWQBXABY-SFHVURJKSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Concentration required to inhibit adenosine diphosphate (ADP) induced aggregation of human platelets by 50% in vitro.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 451.48, ALogP 0.07, HBA 5, HBD 4, PSA 156.89, QED 0.33
Compound (SMILES): COC(=O)CC[C@H]1C(=O)N(CC(=O)O)CCN1C(=O)CNC(=O)c1ccc(CCN(C)C)cc1
InChIKey: ZBUOTFJLJGZCTC-SFHVURJKSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Concentration required to inhibit adenosine diphosphate (ADP) induced aggregation of human platelets by 50% in vitro.
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 476.53, ALogP -0.4, HBA 7, HBD 2, PSA 136.56, QED 0.41
Compound (SMILES): NCCc1ccc(C(=O)NCC(=O)N2CCN(CC(=O)O)C(=O)C2)cc1
InChIKey: KOURPRNCLQXUJV-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Concentration required to inhibit adenosine diphosphate (ADP) induced aggregation of human platelets by 50% in vitro.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 362.39, ALogP -1.33, HBA 5, HBD 3, PSA 133.04, QED 0.55
Compound (SMILES): N=C(N)c1ccc(C(=O)NCC(=O)N2CCN(CC(=O)O)C(=O)[C@@H]2CC(N)=O)cc1
InChIKey: IMITZVDOIBEPNT-LBPRGKRZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Concentration required to inhibit adenosine diphosphate (ADP) induced aggregation of human platelets by 50% in vitro.
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 418.41, ALogP -2.3, HBA 6, HBD 5, PSA 199.98, QED 0.23
Compound (SMILES): N=C(N)Nc1ccc(C(=O)NCC(=O)N2CCN(CC(=O)O)C(=O)[C@@H]2CC(=O)O)cc1
InChIKey: GOOSIPBDYWAAEG-LBPRGKRZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Concentration required to inhibit adenosine diphosphate (ADP) induced aggregation of human platelets by 50% in vitro.
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 434.41, ALogP -1.68, HBA 6, HBD 6, PSA 206.22, QED 0.2
Compound (SMILES): N=C(N)c1ccc(C(=O)NCC(=O)N2CCN(CC(=O)O)C(=O)C2)cc1
InChIKey: JFXCXKARPDXSFP-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Concentration required to inhibit adenosine diphosphate (ADP) induced aggregation of human platelets by 50% in vitro.
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 361.36, ALogP -1.54, HBA 5, HBD 4, PSA 156.89, QED 0.36
Compound (SMILES): N=C(N)c1ccc(CC(=O)NCC(=O)N2CCN(CC(=O)O)C(=O)[C@@H]2CC(=O)O)cc1
InChIKey: KMXIJCGQJFYWTC-ZDUSSCGKSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Concentration required to inhibit adenosine diphosphate (ADP) induced aggregation of human platelets by 50% in vitro.
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 433.42, ALogP -1.77, HBA 6, HBD 5, PSA 194.19, QED 0.22
Compound (SMILES): N=C(N)c1cccc(C(=O)NCC(=O)N2CCN(CC(=O)O)C(=O)[C@@H]2CC(=O)O)c1
InChIKey: ZJRKQANDHQNFRT-LBPRGKRZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Concentration required to inhibit adenosine diphosphate (ADP) induced aggregation of human platelets by 50% in vitro.
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 419.39, ALogP -1.7, HBA 6, HBD 5, PSA 194.19, QED 0.24
Compound (SMILES): NC(N)=NCCC[C@H](N)C(=O)NCC(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: ARNGIGOPGOEJCH-ZNMIVQPWSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Concentration required to inhibit adenosine diphosphate (ADP) induced aggregation of human platelets by 50% in vitro.
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 493.52, ALogP -2.74, HBA 7, HBD 8, PSA 252.32, QED 0.07
Compound (SMILES): N=C(N)NCC1CCC(C(=O)NCC(=O)N2CCN(CC(=O)O)C(=O)[C@@H]2CC(=O)O)CC1
InChIKey: KHKDDKWZUSWRPL-BPCQOVAHSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Concentration required to inhibit adenosine diphosphate (ADP) induced aggregation of human platelets by 50% in vitro.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 454.48, ALogP -2.01, HBA 6, HBD 6, PSA 206.22, QED 0.17
Compound (SMILES): CC(C)C[C@H]1C(=O)N([C@H](C(N)=O)c2ccc3ccccc3c2)CCC(C)N1C(=O)Cc1ccc2ccccc2c1
InChIKey: JXVZXUJEBKLYPZ-CLSOJIKUSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Inhibition of LFA-1/ICAM-1 interaction in ELISA
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 535.69, ALogP 5.63, HBA 3, HBD 1, PSA 83.71, QED 0.33
Compound (SMILES): CC(C)C[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(N)=O)CC[C@@H](C)N1C(=O)Cc1ccc2ccccc2c1
InChIKey: JUGWPUWQAXJTLD-OBVGZQLQSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Inhibition of LFA-1/ICAM-1 interaction in ELISA
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 549.72, ALogP 5.5, HBA 3, HBD 1, PSA 83.71, QED 0.32
Compound (SMILES): CC(C)C[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(N)=O)CC[C@@H](C)N1C(=O)Cc1ccccc1
InChIKey: WBTAHXUCBNIOHJ-WWEDSPNTSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Inhibition of LFA-1/ICAM-1 interaction in ELISA
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 499.66, ALogP 4.34, HBA 3, HBD 1, PSA 83.71, QED 0.5
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CCCOc1ccc(C(=N)N)cc1)C(=O)O
InChIKey: SOEJFPRFUJUHDW-QITLCBANSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of ADP-induced human platelet aggregation
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 450.49, ALogP 0.7, HBA 6, HBD 6, PSA 191.9, QED 0.14
Compound (SMILES): COC(=O)C[C@H]1C(=O)N(CC(=O)O)CCN1C(=O)CNC(=O)c1ccc(CCN)cc1
InChIKey: AUTYMDYSWZPNAO-HNNXBMFYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Concentration required to inhibit adenosine diphosphate (ADP) induced aggregation of human platelets by 50% in vitro.
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 434.45, ALogP -1.4, HBA 7, HBD 3, PSA 159.34, QED 0.4
Compound (SMILES): N=C(N)c1ccc(C(=O)NCC(=O)N2CCN(CC(=O)O)C(=O)[C@@H]2CCC(=O)O)cc1
InChIKey: BXAQOWOZHVENQM-ZDUSSCGKSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Concentration required to inhibit adenosine diphosphate (ADP) induced aggregation of human platelets by 50% in vitro.
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 433.42, ALogP -1.31, HBA 6, HBD 5, PSA 194.19, QED 0.23
Compound (SMILES): NCCCc1ccc(C(=O)NCC(=O)N2CCN(CC(=O)O)C(=O)[C@@H]2CC(=O)O)cc1
InChIKey: QEUNDODSNWYTBN-HNNXBMFYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Concentration required to inhibit adenosine diphosphate (ADP) induced aggregation of human platelets by 50% in vitro.
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 434.45, ALogP -1.09, HBA 6, HBD 4, PSA 170.34, QED 0.36
Compound (SMILES): N=C(N)NCc1cccc(-c2ccc(C(=O)NC[C@H](NS(=O)(=O)c3ccccc3)C(=O)O)s2)c1.O=C(O)C(F)(F)F
InChIKey: VJKORSBWUAIYSD-LMOVPXPDSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen binding to K562 cells expressing integrin alphaV-beta3
Measurement: IC50 = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 501.59, ALogP 1.56, HBA 6, HBD 6, PSA 174.47, QED 0.18
Compound (SMILES): N=C(N)Nc1cccc(-c2ccc(C(=O)NC[C@H](NS(=O)(=O)c3ccccc3)C(=O)O)s2)c1.O=C(O)C(F)(F)F
InChIKey: QNAZZNDAFAAQKP-NTISSMGPSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen binding to K562 cells expressing integrin alphaV-beta3
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 487.56, ALogP 1.88, HBA 6, HBD 6, PSA 174.47, QED 0.2
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)c2ccc(-c3cccc(NC(=N)N)c3)s2)C(=O)O)c(C)c1.O=C(O)C(F)(F)F
InChIKey: KGQCYFLHOPQKND-FERBBOLQSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of vitronectin binding to HT-29 cells expressing integrin alphaV-beta5
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 529.64, ALogP 2.81, HBA 6, HBD 6, PSA 174.47, QED 0.18
Compound (SMILES): COC(=O)C[C@@H]1C(=O)N(CC(=O)O)CCN1C(=O)CNC(=O)c1ccc(C(=N)N)cc1
InChIKey: CRFQJHNXTNBRQR-CYBMUJFWSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Concentration required to inhibit adenosine diphosphate (ADP) induced aggregation of human platelets by 50% in vitro.
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 433.42, ALogP -1.61, HBA 7, HBD 4, PSA 183.19, QED 0.21
Compound (SMILES): NCCc1ccc(C(=O)NCC(=O)N2CCN(CC(=O)O)C(=O)[C@@H]2CC(=O)O)cc1
InChIKey: BLYNAXCUGJLQAA-AWEZNQCLSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Concentration required to inhibit adenosine diphosphate (ADP) induced aggregation of human platelets by 50% in vitro.
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 420.42, ALogP -1.48, HBA 6, HBD 4, PSA 170.34, QED 0.37
Compound (SMILES): NCc1ccc(C(=O)NCC(=O)N2CCN(CC(=O)O)C(=O)[C@@H]2CC(=O)O)cc1
InChIKey: CBELHQKPOFWOOH-ZDUSSCGKSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Concentration required to inhibit adenosine diphosphate (ADP) induced aggregation of human platelets by 50% in vitro.
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 406.4, ALogP -1.53, HBA 6, HBD 4, PSA 170.34, QED 0.4
Compound (SMILES): CC(C)C[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(N)=O)CC[C@@H](C)N1C(=O)Cc1ccc(Br)cc1
InChIKey: YOARGBHUDXYTJE-MHWRTBLVSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Inhibition of LFA-1/ICAM-1 interaction in ELISA
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 578.55, ALogP 5.11, HBA 3, HBD 1, PSA 83.71, QED 0.4
Compound (SMILES): COC(=O)CC[C@H]1C(=O)N(CC(=O)O)CCN1C(=O)CNC(=O)c1ccc(C(=N)N)cc1
InChIKey: CRYXEQGCGZTMIV-AWEZNQCLSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Concentration required to inhibit adenosine diphosphate (ADP) induced aggregation of human platelets by 50% in vitro.
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 447.45, ALogP -1.22, HBA 7, HBD 4, PSA 183.19, QED 0.21
Compound (SMILES): CC(C)C[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(N)=O)CC[C@@H](C)N1C(=O)Cc1cnc2ccccc2c1
InChIKey: LGJZQZFSGWSQNO-VBDKILDKSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Inhibition of LFA-1/ICAM-1 interaction in ELISA
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 550.7, ALogP 4.89, HBA 4, HBD 1, PSA 96.6, QED 0.34
Compound (SMILES): COC(=O)CN1CCN(C(=O)CNC(=O)c2ccc(C(=N)N)cc2)[C@@H](CC(=O)O)C1=O
InChIKey: RXIOXTFLJJOEFS-ZDUSSCGKSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Concentration required to inhibit adenosine diphosphate (ADP) induced aggregation of human platelets by 50% in vitro.
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 433.42, ALogP -1.61, HBA 7, HBD 4, PSA 183.19, QED 0.21
Compound (SMILES): N=C(N)c1ccc(C(=O)NCC(=O)N2CCN(CCC(=O)O)C(=O)[C@@H]2CC(=O)O)cc1
InChIKey: QYULEGDJRZOHHV-ZDUSSCGKSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Concentration required to inhibit adenosine diphosphate (ADP) induced aggregation of human platelets by 50% in vitro.
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 433.42, ALogP -1.31, HBA 6, HBD 5, PSA 194.19, QED 0.23
Compound (SMILES): N=C(N)NCc1ccc(-c2ccc(C(=O)NC[C@H](NS(=O)(=O)c3ccccc3)C(=O)O)s2)cc1.O=C(O)C(F)(F)F
InChIKey: WNYUVIAMCZBTRV-LMOVPXPDSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen binding to K562 cells expressing integrin alphaV-beta3
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 501.59, ALogP 1.56, HBA 6, HBD 6, PSA 174.47, QED 0.18
Compound (SMILES): N=C(N)N1CCC(C(=O)NCC(=O)N2CCN(CC(=O)O)C(=O)[C@@H]2CC(=O)O)CC1
InChIKey: MMLPHUBIBFWKDA-NSHDSACASA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Concentration required to inhibit adenosine diphosphate (ADP) induced aggregation of human platelets by 50% in vitro.
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 426.43, ALogP -2.69, HBA 6, HBD 5, PSA 197.43, QED 0.21
Compound (SMILES): N=C(N)NCCCCC(=O)NCC(=O)N1CCN(CC(=O)O)C(=O)[C@@H]1CC(=O)O
InChIKey: ULYCDWSKBGWSID-JTQLQIEISA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Concentration required to inhibit adenosine diphosphate (ADP) induced aggregation of human platelets by 50% in vitro.
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 414.42, ALogP -2.65, HBA 6, HBD 6, PSA 206.22, QED 0.12
Compound (SMILES): N=C(N)c1ccc(C(=O)NCC(=O)N2CCN([C@@H](Cc3ccccc3)C(=O)O)C(=O)[C@@H]2CC(=O)O)cc1
InChIKey: KDXGTKAQPXSESN-OALUTQOASA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Concentration required to inhibit adenosine diphosphate (ADP) induced aggregation of human platelets by 50% in vitro.
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 509.52, ALogP -0.09, HBA 6, HBD 5, PSA 194.19, QED 0.22
Compound (SMILES): N=C(N)NCc1ccc(C(=O)NCC(=O)N2CCN(CC(=O)O)C(=O)[C@@H]2CC(=O)O)cc1
InChIKey: MVSMMWWPHRKZSJ-ZDUSSCGKSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Concentration required to inhibit adenosine diphosphate (ADP) induced aggregation of human platelets by 50% in vitro.
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 448.44, ALogP -2, HBA 6, HBD 6, PSA 206.22, QED 0.18
Compound (SMILES): CN(C)C(=N)Nc1ccc(C(=O)NCC(=O)N2CCN(CC(=O)O)C(=O)[C@@H]2CC(=O)O)cc1
InChIKey: JUBOJEXIBRNHHW-AWEZNQCLSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Concentration required to inhibit adenosine diphosphate (ADP) induced aggregation of human platelets by 50% in vitro.
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 462.46, ALogP -1.08, HBA 6, HBD 5, PSA 183.44, QED 0.24
Compound (SMILES): CC(C)C[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(N)=O)CC[C@@H](C)N1C(=O)Cc1ccncc1
InChIKey: KVFXBGFHMNALFK-AIGMYPEUSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Inhibition of LFA-1/ICAM-1 interaction in ELISA
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 500.64, ALogP 3.74, HBA 4, HBD 1, PSA 96.6, QED 0.51
Compound (SMILES): N=C(N)c1ccc(C(=O)NCC(=O)N2CCN(CC(N)=O)C(=O)[C@@H]2CC(=O)O)cc1
InChIKey: DSCRTRKBRLXWSW-LBPRGKRZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Concentration required to inhibit adenosine diphosphate (ADP) induced aggregation of human platelets by 50% in vitro.
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 418.41, ALogP -2.3, HBA 6, HBD 5, PSA 199.98, QED 0.23
Compound (SMILES): C[C@@H](C(=O)O)N1CCN(C(=O)CNC(=O)c2ccc(C(=N)N)cc2)[C@@H](CC(=O)O)C1=O
InChIKey: LTEFDGBGIULWQG-GWCFXTLKSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Concentration required to inhibit adenosine diphosphate (ADP) induced aggregation of human platelets by 50% in vitro.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 433.42, ALogP -1.31, HBA 6, HBD 5, PSA 194.19, QED 0.25
Compound (SMILES): N=C(N)Nc1ccc(-c2ccc(C(=O)NC[C@H](NS(=O)(=O)c3ccccc3)C(=O)O)s2)cc1.O=C(O)C(F)(F)F
InChIKey: IUVMIRIXPFKILX-NTISSMGPSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen binding to K562 cells expressing integrin alphaV-beta3
Measurement: IC50 = 3790 nM (pChEMBL 5.420000076293945)
Descriptors: MW 487.56, ALogP 1.88, HBA 6, HBD 6, PSA 174.47, QED 0.2
Compound (SMILES): N=C(N)NCc1cccc(-c2ccc(C(=O)NC[C@H](NS(=O)(=O)c3ccccc3)C(=O)O)s2)c1.O=C(O)C(F)(F)F
InChIKey: VJKORSBWUAIYSD-LMOVPXPDSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of vitronectin binding to HT-29 cells expressing integrin alphaV-beta5
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 501.59, ALogP 1.56, HBA 6, HBD 6, PSA 174.47, QED 0.18
Compound (SMILES): N=C(N)Nc1cccc(-c2ccc(C(=O)NC[C@H](NS(=O)(=O)c3ccccc3)C(=O)O)s2)c1.O=C(O)C(F)(F)F
InChIKey: QNAZZNDAFAAQKP-NTISSMGPSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of vitronectin binding to HT-29 cells expressing integrin alphaV-beta5
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 487.56, ALogP 1.88, HBA 6, HBD 6, PSA 174.47, QED 0.2
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)c2ccc(-c3cccc(NC(=N)N)c3)s2)C(=O)O)c(C)c1.O=C(O)C(F)(F)F
InChIKey: KGQCYFLHOPQKND-FERBBOLQSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of fibrinogen binding to K562 cells expressing integrin alpha5-beta1
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 529.64, ALogP 2.81, HBA 6, HBD 6, PSA 174.47, QED 0.18
Compound (SMILES): N=C(N)NCc1cccc(-c2ccc(C(=O)NC[C@H](NS(=O)(=O)c3ccccc3)C(=O)O)s2)c1.O=C(O)C(F)(F)F
InChIKey: VJKORSBWUAIYSD-LMOVPXPDSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of fibrinogen binding to K562 cells expressing integrin alpha5-beta1
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 501.59, ALogP 1.56, HBA 6, HBD 6, PSA 174.47, QED 0.18
Compound (SMILES): N=C(N)Nc1cccc(-c2ccc(C(=O)NC[C@H](NS(=O)(=O)c3ccccc3)C(=O)O)s2)c1.O=C(O)C(F)(F)F
InChIKey: QNAZZNDAFAAQKP-NTISSMGPSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of fibrinogen binding to K562 cells expressing integrin alpha5-beta1
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 487.56, ALogP 1.88, HBA 6, HBD 6, PSA 174.47, QED 0.2
Compound (SMILES): CC(C)C[C@H]1C(=O)N([C@H](C(N)=O)c2ccc3ccccc3c2)CCC(C)N1C(=O)Cc1ccc2ccccc2c1
InChIKey: JXVZXUJEBKLYPZ-CLSOJIKUSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Inhibition of LFA-1/ICAM-1 interaction in ELISA
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 535.69, ALogP 5.63, HBA 3, HBD 1, PSA 83.71, QED 0.33
Compound (SMILES): CC(C)C[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(N)=O)CC[C@@H](C)N1C(=O)Cc1ccc2ccccc2c1
InChIKey: JUGWPUWQAXJTLD-OBVGZQLQSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Inhibition of LFA-1/ICAM-1 interaction in ELISA
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 549.72, ALogP 5.5, HBA 3, HBD 1, PSA 83.71, QED 0.32
Compound (SMILES): CC(C)C[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(N)=O)CC[C@@H](C)N1C(=O)Cc1ccccc1
InChIKey: WBTAHXUCBNIOHJ-WWEDSPNTSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Inhibition of LFA-1/ICAM-1 interaction in ELISA
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 499.66, ALogP 4.34, HBA 3, HBD 1, PSA 83.71, QED 0.5
Compound (SMILES): CC(C)C[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(N)=O)CC[C@@H](C)N1C(=O)Cc1ccc(Br)cc1
InChIKey: YOARGBHUDXYTJE-MHWRTBLVSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Inhibition of LFA-1/ICAM-1 interaction in ELISA
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 578.55, ALogP 5.11, HBA 3, HBD 1, PSA 83.71, QED 0.4