lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCn1c(C)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c(=O)n(CC)c1=O
InChIKey: KQFDKGNSBOLNCZ-IBGZPJMESA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human MAdCAM1 binding to integrin alpha4beta7 receptor in human RPMI 8866 cells labeled with Calcein AM
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 518.4, ALogP 3.76, HBA 6, HBD 2, PSA 110.4, QED 0.47
Compound (SMILES): CCn1c(C)c(-c2ccc(C[C@H](NC(=O)c3c(C)cccc3Cl)C(=O)O)cc2)c(=O)n(CC)c1=O
InChIKey: IECKVUVUZIOYDW-FQEVSTJZSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human MAdCAM1 binding to integrin alpha4beta7 receptor in human RPMI 8866 cells labeled with Calcein AM
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 497.98, ALogP 3.41, HBA 6, HBD 2, PSA 110.4, QED 0.5
Compound (SMILES): CCn1c(C)c(-c2ccc(C[C@H](NC(=O)C3(CCOC)CCCC3)C(=O)O)cc2)c(=O)n(CC)c1=O
InChIKey: JOABXWLBYGYELJ-NRFANRHFSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human MAdCAM1 binding to integrin alpha4beta7 receptor in human RPMI 8866 cells labeled with Calcein AM
Measurement: IC50 = 565 nM (pChEMBL 6.25)
Descriptors: MW 499.61, ALogP 2.73, HBA 7, HBD 2, PSA 119.63, QED 0.49
Compound (SMILES): Cc1cc(C[C@H](NC(=O)c2c(C)cccc2Cl)C(=O)O)ccc1-c1c(C)n(C)c(=O)n(C)c1=O
InChIKey: IVZFOISXFATECM-IBGZPJMESA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human MAdCAM1 binding to integrin alpha4beta7 receptor in human RPMI 8866 cells labeled with Calcein AM
Measurement: IC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 483.95, ALogP 2.76, HBA 6, HBD 2, PSA 110.4, QED 0.56
Compound (SMILES): Cc1cc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)ccc1-c1cn(C)c(=O)n(C)c1=O
InChIKey: XYXZMKHLXJARTF-SFHVURJKSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human MAdCAM1 binding to integrin alpha4beta7 receptor in human RPMI 8866 cells labeled with Calcein AM
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 490.34, ALogP 2.79, HBA 6, HBD 2, PSA 110.4, QED 0.55
Compound (SMILES): Cc1cc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)ccc1-c1c(C)n(C)c(=O)n(C)c1=O
InChIKey: NTFHSUUFBUDKFC-SFHVURJKSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human MAdCAM1 binding to integrin alpha4beta7 receptor in human RPMI 8866 cells labeled with Calcein AM
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 504.37, ALogP 3.1, HBA 6, HBD 2, PSA 110.4, QED 0.54
Compound (SMILES): Cc1cc(C[C@H](NC(=O)c2c(C)cccc2Cl)C(=O)O)ccc1-c1cn(C)c(=O)n(C)c1=O
InChIKey: MWYWLZQVFNXNEI-IBGZPJMESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VCAM1 binding to integrin alpha4beta1 receptor in human Ramos cells labeled with Calcein AM
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 469.93, ALogP 2.45, HBA 6, HBD 2, PSA 110.4, QED 0.58
Compound (SMILES): Cc1cc(C[C@H](NC(=O)c2c(C)cccc2Br)C(=O)O)ccc1-c1cn(C)c(=O)n(C)c1=O
InChIKey: UKWYHTZGSXWVGK-IBGZPJMESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VCAM1 binding to integrin alpha4beta1 receptor in human Ramos cells labeled with Calcein AM
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 514.38, ALogP 2.56, HBA 6, HBD 2, PSA 110.4, QED 0.53
Compound (SMILES): COc1cccc(Br)c1C(=O)N[C@@H](Cc1ccc(-c2cn(C)c(=O)n(C)c2=O)c(C)c1)C(=O)O
InChIKey: SAVIQRVRXBFDPA-SFHVURJKSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VCAM1 binding to integrin alpha4beta1 receptor in human Ramos cells labeled with Calcein AM
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 530.38, ALogP 2.26, HBA 7, HBD 2, PSA 119.63, QED 0.48
Compound (SMILES): COCCC1(C(=O)N[C@@H](Cc2ccc(-c3cn(C)c(=O)n(C)c3=O)c(C)c2)C(=O)O)CCCC1
InChIKey: VIWBDGPAOQYGRX-FQEVSTJZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VCAM1 binding to integrin alpha4beta1 receptor in human Ramos cells labeled with Calcein AM
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 471.55, ALogP 1.77, HBA 7, HBD 2, PSA 119.63, QED 0.58
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)C[C@@H](C(=O)O)NC(=O)[C@@H](c2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: UXIFXRPPOKZVPG-DUOVIKOCSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of latency-associated peptide binding to Integrin alphaVbeta6 receptor (unknown origin) by competitive ELISA
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 647.69, ALogP -1.11, HBA 7, HBD 10, PSA 260.49, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)C[C@@H](C(=O)O)NC(=O)[C@@H](c2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: UXIFXRPPOKZVPG-TUGCOKMYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of vitronectin binding to Integrin alphaVbeta3 receptor (unknown origin) by competitive ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 647.69, ALogP -1.11, HBA 7, HBD 10, PSA 260.49, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)C[C@@H](C(=O)O)NC(=O)[C@@H](c2ccccc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O
InChIKey: AGSQFOYLHPCNBU-SEDAZVQISA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of vitronectin binding to Integrin alphaVbeta3 receptor (unknown origin) by competitive ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 624.66, ALogP -1.89, HBA 8, HBD 10, PSA 264.93, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)C[C@@H](C(=O)O)NC(=O)[C@@H](c2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: AGSQFOYLHPCNBU-IBPRQYQWSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of vitronectin binding to Integrin alphaVbeta3 receptor (unknown origin) by competitive ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 624.66, ALogP -1.89, HBA 8, HBD 10, PSA 264.93, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)C[C@@H](C(=O)O)NC(=O)[C@@H](c2ccccc2)NC(=O)[C@H](CCC(=O)O)NC1=O
InChIKey: SZBGXIGBOYKYGD-ZKNHNOBHSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of vitronectin binding to Integrin alphaVbeta3 receptor (unknown origin) by competitive ELISA
Measurement: IC50 = 3871 nM (pChEMBL 5.409999847412109)
Descriptors: MW 590.59, ALogP -2.97, HBA 8, HBD 10, PSA 282, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)C[C@@H](C(=O)O)NC(=O)[C@@H](c2ccccc2)NC(=O)[C@@H](CCC(=O)O)NC1=O
InChIKey: SZBGXIGBOYKYGD-KSVNGYGVSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of vitronectin binding to Integrin alphaVbeta3 receptor (unknown origin) by competitive ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 590.59, ALogP -2.97, HBA 8, HBD 10, PSA 282, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)C[C@@H](C(=O)O)NC(=O)[C@@H](c2ccccc2)NC(=O)[C@@H](CCCCN)NC1=O
InChIKey: LMCAPKVVZZHYLE-TWFHAPMSSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of latency-associated peptide binding to Integrin alphaVbeta6 receptor (unknown origin) by competitive ELISA
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 589.65, ALogP -2.7, HBA 8, HBD 10, PSA 270.72, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)C[C@@H](C(=O)O)NC(=O)[C@@H](c2ccccc2)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: LMCAPKVVZZHYLE-RYLXDESZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen binding to Integrin alpha2bbeta3 receptor (unknown origin) by competitive ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 589.65, ALogP -2.7, HBA 8, HBD 10, PSA 270.72, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)C[C@@H](C(=O)O)NC(=O)[C@@H](c2ccccc2)NC(=O)[C@H]2CCCN2C1=O
InChIKey: WXSLOTVKKDWKQR-MIALQEHNSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of vitronectin binding to Integrin alphaVbeta3 receptor (unknown origin) by competitive ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 558.6, ALogP -2.33, HBA 7, HBD 8, PSA 235.91, QED 0.11
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)C[C@@H](C(=O)O)NC(=O)[C@@H](c2ccccc2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: WXSLOTVKKDWKQR-OGNFBWPZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of vitronectin binding to Integrin alphaVbeta3 receptor (unknown origin) by competitive ELISA
Measurement: IC50 = 675 nM (pChEMBL 6.170000076293945)
Descriptors: MW 558.6, ALogP -2.33, HBA 7, HBD 8, PSA 235.91, QED 0.11
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)C[C@@H](C(=O)O)NC(=O)[C@@H](c2ccccc2)NC1=O
InChIKey: YBGMAGXRECTCHQ-XAMWDVODSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of vitronectin binding to Integrin alphaVbeta3 receptor (unknown origin) by competitive ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 560.61, ALogP -2.18, HBA 7, HBD 9, PSA 244.7, QED 0.1
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)C[C@@H](C(=O)O)NC(=O)[C@@H](c2ccccc2)NC1=O
InChIKey: YBGMAGXRECTCHQ-CPLUKWAASA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of vitronectin binding to Integrin alphaVbeta3 receptor (unknown origin) by competitive ELISA
Measurement: IC50 = 576 nM (pChEMBL 6.239999771118164)
Descriptors: MW 560.61, ALogP -2.18, HBA 7, HBD 9, PSA 244.7, QED 0.1
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)C[C@@H](C(=O)O)NC(=O)[C@@H](c2ccccc2)NC(=O)CNC1=O
InChIKey: ZPLWVCHCWZALGS-SUNYJGFJSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen binding to Integrin alpha2bbeta3 receptor (unknown origin) by competitive ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 518.53, ALogP -3.2, HBA 7, HBD 9, PSA 244.7, QED 0.1
Compound (SMILES): Cc1c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c(=O)n(C)c(=O)n1C
InChIKey: MEWSBKJAUCDJSK-KRWDZBQOSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human MAdCAM1 binding to integrin alpha4beta7 receptor in human RPMI 8866 cells labeled with Calcein AM
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 490.34, ALogP 2.79, HBA 6, HBD 2, PSA 110.4, QED 0.55
Compound (SMILES): Cn1c(C(F)(F)F)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c(=O)n(C)c1=O
InChIKey: RUVVTIYWVAZMKF-HNNXBMFYSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human MAdCAM1 binding to integrin alpha4beta7 receptor in human RPMI 8866 cells labeled with Calcein AM
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 544.31, ALogP 3.5, HBA 6, HBD 2, PSA 110.4, QED 0.49
Compound (SMILES): Cc1cccc(Cl)c1C(=O)N[C@@H](Cc1ccc(-c2c(C)n(C)c(=O)n(C)c2=O)cc1)C(=O)O
InChIKey: XWJUDXXALXRTIE-SFHVURJKSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human MAdCAM1 binding to integrin alpha4beta7 receptor in human RPMI 8866 cells labeled with Calcein AM
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 469.93, ALogP 2.45, HBA 6, HBD 2, PSA 110.4, QED 0.58
Compound (SMILES): Cc1cccc(Cl)c1C(=O)N[C@@H](Cc1ccc(-c2c(C(F)(F)F)n(C)c(=O)n(C)c2=O)cc1)C(=O)O
InChIKey: BZEBVNQBGHZGIZ-INIZCTEOSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human MAdCAM1 binding to integrin alpha4beta7 receptor in human RPMI 8866 cells labeled with Calcein AM
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 523.9, ALogP 3.16, HBA 6, HBD 2, PSA 110.4, QED 0.52
Compound (SMILES): COCCC1(C(=O)N[C@@H](Cc2ccc(-c3c(C)n(C)c(=O)n(C)c3=O)cc2)C(=O)O)CCCC1
InChIKey: PQEXVAMKRQHKJU-IBGZPJMESA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human MAdCAM1 binding to integrin alpha4beta7 receptor in human RPMI 8866 cells labeled with Calcein AM
Measurement: IC50 = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 471.55, ALogP 1.77, HBA 7, HBD 2, PSA 119.63, QED 0.58
Compound (SMILES): Cc1c(-c2ccc(C[C@H](NC(=O)c3c(F)cccc3F)C(=O)O)cc2)c(=O)n(C)c(=O)n1C
InChIKey: LYHCGYLAKNFJSM-KRWDZBQOSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human MAdCAM1 binding to integrin alpha4beta7 receptor in human RPMI 8866 cells labeled with Calcein AM
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 457.43, ALogP 1.76, HBA 6, HBD 2, PSA 110.4, QED 0.59
Compound (SMILES): CCc1cccc(Cl)c1C(=O)N[C@@H](Cc1ccc(-c2c(C)n(C)c(=O)n(C)c2=O)cc1)C(=O)O
InChIKey: YJBJPRUILPSVFT-IBGZPJMESA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human MAdCAM1 binding to integrin alpha4beta7 receptor in human RPMI 8866 cells labeled with Calcein AM
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 483.95, ALogP 2.7, HBA 6, HBD 2, PSA 110.4, QED 0.54
Compound (SMILES): Cc1c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3C(C)C)C(=O)O)cc2)c(=O)n(C)c(=O)n1C
InChIKey: RCMILHNCCRVJJC-FQEVSTJZSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human MAdCAM1 binding to integrin alpha4beta7 receptor in human RPMI 8866 cells labeled with Calcein AM
Measurement: IC50 = 558 nM (pChEMBL 6.25)
Descriptors: MW 497.98, ALogP 3.26, HBA 6, HBD 2, PSA 110.4, QED 0.52
Compound (SMILES): CC(=O)C1=CCC[C@@H]2CC[C@H]1N2
InChIKey: SGNXVBOIDPPRJJ-PSASIEDQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]nicotine from alpha4beta2 nAChR (unknown origin)
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 165.24, ALogP 1.42, HBA 2, HBD 1, PSA 29.1, QED 0.64
Compound (SMILES): CC(=O)C1=CC[C@@H]2CC[C@H]1N2
InChIKey: DYSCFNKIZDWMSK-VXNVDRBHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR (unknown origin)
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 151.21, ALogP 1.03, HBA 2, HBD 1, PSA 29.1, QED 0.61
Compound (SMILES): CCC(C)C(=O)N[C@H]1CCN2CCC[C@H]12
InChIKey: JBALUFGTAJXLSF-QXXIUIOUSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in HEK cells
Measurement: Ki = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 210.32, ALogP 1.39, HBA 2, HBD 1, PSA 32.34, QED 0.76
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccn1)=NCc1c(C(=O)O)ncn1-2
InChIKey: LNWKMCTYBSXUHQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity to human GABAA alpha1beta3gamma2 receptor expressed in HEK293 cells assessed as GABA-induced membrane potential change preincubated for 3 mins followed by addition of GABA measured after 3 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 328.33, ALogP 2.3, HBA 5, HBD 1, PSA 80.37, QED 0.73
Compound (SMILES): c1ccc(C(c2ccccc2)[N+]23CCN(CC2)CC3)cc1
InChIKey: BRRJWOHZWVFGGO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Inhibition of human alpha3beta4 nAChR expressed in CHO cells assessed as inhibition of calcium influx by calcium-4 based FLIPR analysis
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 279.41, ALogP 2.92, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): N#CC(c1ccccc1)C1CN2CCC1CC2
InChIKey: GZWBPBAFHZMUEH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Inhibition of human alpha3beta4 nAChR expressed in CHO cells assessed as inhibition of calcium influx by calcium-4 based FLIPR analysis
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 226.32, ALogP 2.64, HBA 2, HBD 0, PSA 27.03, QED 0.77
Compound (SMILES): [Cl-].c1ccc(C[N+]23CCC(CC2)C(C(c2ccccc2)c2ccccc2)C3)cc1
InChIKey: RIXYXNHMXROSFJ-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Non-competitive antagonist activity at human alpha3beta4 nAChR expressed in CHO cells assessed as inhibition of nicotine-induced calcium influx incubated for 30 mins prior to nicotine-induction by calcium-4 based FLIPR analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 368.54, ALogP 5.88, HBA 0, HBD 0, PSA 0, QED 0.49
Compound (SMILES): c1ccc(C(c2ccccc2)C2CN3CCC2CC3)cc1
InChIKey: SOAQDTZHQMIXOQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Non-competitive antagonist activity at human alpha3beta4 nAChR expressed in CHO cells assessed as inhibition of nicotine-induced calcium influx incubated for 30 mins prior to nicotine-induction by calcium-4 based FLIPR analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 277.41, ALogP 4.16, HBA 1, HBD 0, PSA 3.24, QED 0.81
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: NVHPXYIRNJFKTE-HAGHYFMRSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen binding to Integrin alpha2bbeta3 receptor (unknown origin) by competitive ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 603.68, ALogP -2.83, HBA 8, HBD 10, PSA 270.72, QED 0.07
Compound (SMILES): Cc1ccnc(NCCCC(=O)NCC(=O)NC(CC(=O)O)c2ccc(-c3cccc4ccccc34)cc2)c1.O=C(O)C(F)(F)F
InChIKey: UMUOESJKHNRZKV-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen binding to Integrin alpha2bbeta3 receptor (unknown origin) by competitive ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 524.62, ALogP 4.85, HBA 5, HBD 4, PSA 120.42, QED 0.2
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCNC(=N)N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: OVWLEYOBFMGNDC-KTTVMVHHSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of latency-associated peptide/TGF-beta binding to recombinant human integrin alphaV (Phe31 to Val992 residues) beta8 (Glu43 to Arg684 residues) expressed in CHO cells by ELISA based solid phase binding assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 1076.18
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCCNC(=O)CCSCCOCCOCCOCCOCCOCCOCCO)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: LDVWGBGQDNJFFY-KFIZHRIMSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of fibronectin binding to human Integrin alpha5beta1 receptor by competitive ELISA
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 1000.18
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)C[C@@H](C(=O)O)NC(=O)[C@@H](c2ccccc2)NC(=O)[C@@H](CCCCNC(=O)CCSCCOCCOCCOCCOCCOCCOCCO)NC1=O
InChIKey: VHOAQASXQVEHKS-VIBCZQBBSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of fibronectin binding to human Integrin alpha5beta1 receptor by competitive ELISA
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 986.16, ALogP -2.33, HBA 16, HBD 11, PSA 349.41, QED 0.02
Compound (SMILES): CCOC[C@@H]1CC[C@@H](CO[C@H]2CC[C@H](C(=O)O)CC2)N1C(=O)Cc1ccc2nc(Nc3cc(F)ccc3C)oc2c1F
InChIKey: JDGCMBGQWCYJJX-HCUBDLJJSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of Europium-labeled human VCAM1 binding to human VLA4 expressed in Chinese hamster 4B4 cells incubated for 60 mins by fluorometric assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 585.65, ALogP 5.76, HBA 7, HBD 2, PSA 114.13, QED 0.29
Compound (SMILES): CCOC[C@@H]1CC[C@@H](CO[C@H]2CC[C@H](C(=O)O)CC2)N1C(=O)Cc1ccc2nc(Nc3ccccc3C)oc2c1F
InChIKey: JNFMPQWXZWILTQ-BIHRQFPBSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of Europium-labeled human VCAM1 binding to human VLA4 expressed in Chinese hamster 4B4 cells incubated for 60 mins by fluorometric assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 567.66, ALogP 5.62, HBA 7, HBD 2, PSA 114.13, QED 0.31
Compound (SMILES): Cc1ccc(F)cc1Nc1nc2ccc(CC(=O)N3[C@H](CO)CC[C@H]3CO[C@H]3CC[C@H](C(=O)O)CC3)c(F)c2o1
InChIKey: FMEWWQCJNULALH-MQGJPIDWSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of Europium-labeled human VCAM1 binding to human VLA4 expressed in Chinese hamster 4B4 cells incubated for 60 mins by fluorometric assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 557.59, ALogP 4.71, HBA 7, HBD 3, PSA 125.13, QED 0.35
Compound (SMILES): Cc1ccc(F)cc1Nc1nc2ccc(CC(=O)N3[C@H](CO[C@H]4CC[C@H](C(=O)O)CC4)CC[C@H]3C)c(F)c2o1
InChIKey: WALBDOUQZAEZGC-RPHTVSPISA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of Europium-labeled human VCAM1 binding to human VLA4 expressed in Chinese hamster 4B4 cells incubated for 60 mins by fluorometric assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 541.6, ALogP 5.74, HBA 6, HBD 2, PSA 104.9, QED 0.37
Compound (SMILES): Cc1ccc(F)cc1Nc1nc2ccc(CC(=O)N3[C@H](CF)CC[C@H]3CO[C@H]3CC[C@H](C(=O)O)CC3)c(F)c2o1
InChIKey: PTDPXTKFRXKFPZ-MQGJPIDWSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of Europium-labeled human VCAM1 binding to human VLA4 expressed in Chinese hamster 4B4 cells incubated for 60 mins by fluorometric assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 559.59, ALogP 5.69, HBA 6, HBD 2, PSA 104.9, QED 0.35
Compound (SMILES): CSC[C@@H]1CC[C@@H](CO[C@H]2CC[C@H](C(=O)O)CC2)N1C(=O)Cc1ccc2nc(Nc3cc(F)ccc3C)oc2c1F
InChIKey: JYCYYQJMSNVVGZ-QGQQZZQASA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of Europium-labeled human VCAM1 binding to human VLA4 expressed in Chinese hamster 4B4 cells incubated for 60 mins by fluorometric assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 587.69, ALogP 6.08, HBA 7, HBD 2, PSA 104.9, QED 0.29
Compound (SMILES): Cc1ccc(F)cc1Nc1nc2ccc(CC(=O)N3[C@H](CO[C@H]4CC[C@H](C(=O)O)CC4)CC[C@H]3CS(C)(=O)=O)c(F)c2o1
InChIKey: DTSYJDOGUMIBDM-QGQQZZQASA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of Europium-labeled human VCAM1 binding to human VLA4 expressed in Chinese hamster 4B4 cells incubated for 60 mins by fluorometric assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 619.69, ALogP 4.76, HBA 8, HBD 2, PSA 139.04, QED 0.33
Compound (SMILES): Cc1ccc(F)cc1Nc1nc2ccc(CC(=O)N3[C@H](CO[C@H]4CC[C@H](C(=O)O)CC4)CC[C@H]3CN(C)C)c(F)c2o1
InChIKey: SYZGWFBQYQJUSG-HCUBDLJJSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of Europium-labeled human VCAM1 binding to human VLA4 expressed in Chinese hamster 4B4 cells incubated for 60 mins by fluorometric assay
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 584.66, ALogP 5.28, HBA 7, HBD 2, PSA 108.14, QED 0.33
Compound (SMILES): CON(C)C[C@@H]1CC[C@@H](CO[C@H]2CC[C@H](C(=O)O)CC2)N1C(=O)Cc1ccc2nc(Nc3cc(F)ccc3C)oc2c1F
InChIKey: OILLBCCQHSRTIV-HCUBDLJJSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of Europium-labeled human VCAM1 binding to human VLA4 expressed in Chinese hamster 4B4 cells incubated for 60 mins by fluorometric assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 600.66, ALogP 5.21, HBA 8, HBD 2, PSA 117.37, QED 0.29
Compound (SMILES): Cc1ccc(F)cc1Nc1nc2ccc(CC(=O)N3[C@H](CO[C@H]4CC[C@H](C(=O)O)CC4)CC[C@H]3CN3CCCO3)c(F)c2o1
InChIKey: QBPXXLNSCOZHOZ-VDVKDMFPSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of Europium-labeled human VCAM1 binding to human VLA4 expressed in Chinese hamster 4B4 cells incubated for 60 mins by fluorometric assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 612.67, ALogP 5.36, HBA 8, HBD 2, PSA 117.37, QED 0.31
Compound (SMILES): Cc1ccc(F)cc1Nc1nc2ccc(CC(=O)N3[C@H](CO[C@H]4CC[C@H](C(=O)O)CC4)CC[C@H]3CN3CCOCC3)c(F)c2o1
InChIKey: RQFGLPBPADHEDL-PZYJALBSSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of Europium-labeled human VCAM1 binding to human VLA4 expressed in Chinese hamster 4B4 cells incubated for 60 mins by fluorometric assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 626.7, ALogP 5.05, HBA 8, HBD 2, PSA 117.37, QED 0.32
Compound (SMILES): COC1CN(C[C@@H]2CC[C@@H](CO[C@H]3CC[C@H](C(=O)O)CC3)N2C(=O)Cc2ccc3nc(Nc4cc(F)ccc4C)oc3c2F)C1
InChIKey: FBHNELKHWDCBOW-VDVKDMFPSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of Europium-labeled human VCAM1 binding to human VLA4 expressed in Chinese hamster 4B4 cells incubated for 60 mins by fluorometric assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 626.7, ALogP 5.05, HBA 8, HBD 2, PSA 117.37, QED 0.3
Compound (SMILES): CO[C@H]1CCN(C(=O)Cc2ccc3nc(Nc4cc(F)ccc4C)oc3c2F)[C@@H]1CO[C@H]1CC[C@H](C(=O)O)CC1
InChIKey: DCZOSWBZKIQRAH-POWYHZRHSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of Europium-labeled human VCAM1 binding to human VLA4 expressed in Chinese hamster 4B4 cells incubated for 60 mins by fluorometric assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 557.59, ALogP 4.98, HBA 7, HBD 2, PSA 114.13, QED 0.38
Compound (SMILES): CO[C@@H]1CCN(C(=O)Cc2ccc3nc(Nc4cc(F)ccc4C)oc3c2F)[C@@H]1CO[C@H]1CC[C@H](C(=O)O)CC1
InChIKey: DCZOSWBZKIQRAH-RWAPRDRVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of Europium-labeled human VCAM1 binding to human VLA4 expressed in Chinese hamster 4B4 cells incubated for 60 mins by fluorometric assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 557.59, ALogP 4.98, HBA 7, HBD 2, PSA 114.13, QED 0.38
Compound (SMILES): COC[C@H]1CC[C@@H](CO[C@H]2CC[C@H](C(=O)O)CC2)N1C(=O)Cc1ccc2nc(Nc3cc(F)ccc3C)oc2c1F
InChIKey: YSEPKFBFYZRCEF-TWHAJKEOSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of Europium-labeled human VCAM1 binding to human VLA4 expressed in Chinese hamster 4B4 cells incubated for 60 mins by fluorometric assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 571.62, ALogP 5.37, HBA 7, HBD 2, PSA 114.13, QED 0.33
Compound (SMILES): COC[C@@H]1CC[C@@H](CO[C@H]2CC[C@H](C(=O)O)CC2)N1C(=O)Cc1ccc2nc(Nc3cc(F)ccc3C)oc2c1F
InChIKey: YSEPKFBFYZRCEF-QGQQZZQASA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of Europium-labeled human VCAM1 binding to human VLA4 expressed in Chinese hamster 4B4 cells incubated for 60 mins by fluorometric assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 571.62, ALogP 5.37, HBA 7, HBD 2, PSA 114.13, QED 0.33
Compound (SMILES): COC[C@@H]1CC[C@@H](CO[C@H]2CC[C@H](C(=O)O)CC2)N1C(=O)Cc1ccc2nc(Nc3ccccc3C)oc2c1F
InChIKey: BNQXJYCZJDLJRE-UDIDDNNKSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of Europium-labeled human VCAM1 binding to human VLA4 expressed in Chinese hamster 4B4 cells incubated for 60 mins by fluorometric assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 553.63, ALogP 5.23, HBA 7, HBD 2, PSA 114.13, QED 0.35
Compound (SMILES): Cc1cc(C(F)(F)F)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c(=O)n1Cc1ccccc1
InChIKey: PKPQFKVOUWIHGY-DEOSSOPVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VCAM1 binding to integrin alpha4beta1 receptor in human Ramos cells labeled with Calcein AM
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 603.42, ALogP 6.62, HBA 4, HBD 2, PSA 88.4, QED 0.24
Compound (SMILES): CCc1cccc(C)c1C(=O)N[C@@H](Cc1ccc(-c2c(C(F)(F)F)cc(C)n(C)c2=O)cc1)C(=O)O
InChIKey: CBPNUSPLCWQDTD-NRFANRHFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VCAM1 binding to integrin alpha4beta1 receptor in human Ramos cells labeled with Calcein AM
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 500.52, ALogP 4.68, HBA 4, HBD 2, PSA 88.4, QED 0.49
Compound (SMILES): Cc1cccc(C(C)C)c1C(=O)N[C@@H](Cc1ccc(-c2c(C(F)(F)F)cc(C)n(C)c2=O)cc1)C(=O)O
InChIKey: QWKCHTVWYPJVFD-QFIPXVFZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VCAM1 binding to integrin alpha4beta1 receptor in human Ramos cells labeled with Calcein AM
Measurement: IC50 = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 514.54, ALogP 5.24, HBA 4, HBD 2, PSA 88.4, QED 0.45
Compound (SMILES): COCCC1(C(=O)N[C@@H](Cc2ccc(-c3c(C(F)(F)F)cc(C)n(C)c3=O)cc2)C(=O)O)CCCC1
InChIKey: PBIAFEAQIMQDNE-FQEVSTJZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VCAM1 binding to integrin alpha4beta1 receptor in human Ramos cells labeled with Calcein AM
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 508.54, ALogP 4.09, HBA 5, HBD 2, PSA 97.63, QED 0.53
Compound (SMILES): Cc1cc(C(F)(F)F)n(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1
InChIKey: UJSGTHFOHGFQMM-KRWDZBQOSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VCAM1 binding to integrin alpha4beta1 receptor in human Ramos cells labeled with Calcein AM
Measurement: IC50 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 527.33, ALogP 5.11, HBA 4, HBD 2, PSA 88.4, QED 0.47
Compound (SMILES): Cc1cccc(Cl)c1C(=O)N[C@@H](Cc1ccc(-c2c(C)cc(C(F)(F)F)n(C)c2=O)cc1)C(=O)O
InChIKey: CGDRAVDJURFDMP-SFHVURJKSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VCAM1 binding to integrin alpha4beta1 receptor in human Ramos cells labeled with Calcein AM
Measurement: IC50 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 506.91, ALogP 4.77, HBA 4, HBD 2, PSA 88.4, QED 0.5
Compound (SMILES): Cc1cccc(Cl)c1C(=O)N[C@@H](Cc1ccc(-c2cccn(C)c2=O)cc1)C(=O)O
InChIKey: VNNBTSYVKBFTEF-IBGZPJMESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VCAM1 binding to integrin alpha4beta1 receptor in human Ramos cells labeled with Calcein AM
Measurement: IC50 = 582 nM (pChEMBL 6.239999771118164)
Descriptors: MW 424.88, ALogP 3.44, HBA 4, HBD 2, PSA 88.4, QED 0.63
Compound (SMILES): Cc1cccc(Cl)c1C(=O)N[C@@H](Cc1ccc(-c2c(C)ccn(C)c2=O)cc1)C(=O)O
InChIKey: SQKRZWKSHPTTCU-IBGZPJMESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VCAM1 binding to integrin alpha4beta1 receptor in human Ramos cells labeled with Calcein AM
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 438.91, ALogP 3.75, HBA 4, HBD 2, PSA 88.4, QED 0.61
Compound (SMILES): Cc1ccn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1
InChIKey: WVTAFEUTNNWYQO-SFHVURJKSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VCAM1 binding to integrin alpha4beta1 receptor in human Ramos cells labeled with Calcein AM
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 459.33, ALogP 4.09, HBA 4, HBD 2, PSA 88.4, QED 0.58
Compound (SMILES): Cc1cccc(Cl)c1C(=O)N[C@@H](Cc1ccc(-c2c(C(F)(F)F)cc(C)n(C)c2=O)cc1)C(=O)O
InChIKey: APVDSPBBKYMHQH-IBGZPJMESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VCAM1 binding to integrin alpha4beta1 receptor in human Ramos cells labeled with Calcein AM
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 506.91, ALogP 4.77, HBA 4, HBD 2, PSA 88.4, QED 0.5
Compound (SMILES): Cc1cc(C(F)(F)F)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c(=O)n1C
InChIKey: IBAZQIKVHCLTHH-SFHVURJKSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VCAM1 binding to integrin alpha4beta1 receptor in human Ramos cells labeled with Calcein AM
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 527.33, ALogP 5.11, HBA 4, HBD 2, PSA 88.4, QED 0.47
Compound (SMILES): Cc1cc(C(F)(F)F)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c(=O)[nH]1
InChIKey: HHNBBKPRVOJRLK-KRWDZBQOSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VCAM1 binding to integrin alpha4beta1 receptor in human Ramos cells labeled with Calcein AM
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 513.3, ALogP 5.1, HBA 3, HBD 3, PSA 99.26, QED 0.43
Compound (SMILES): CCn1c(C)cc(C(F)(F)F)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c1=O
InChIKey: YJMZWKYEAOOTFS-IBGZPJMESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VCAM1 binding to integrin alpha4beta1 receptor in human Ramos cells labeled with Calcein AM
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 541.35, ALogP 5.59, HBA 4, HBD 2, PSA 88.4, QED 0.41
Compound (SMILES): Cc1cc(C(F)(F)F)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c(=O)n1CC1CC1
InChIKey: MBRLFPYOAMWDIP-NRFANRHFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VCAM1 binding to integrin alpha4beta1 receptor in human Ramos cells labeled with Calcein AM
Measurement: IC50 = 463 nM (pChEMBL 6.329999923706055)
Descriptors: MW 567.39, ALogP 5.99, HBA 4, HBD 2, PSA 88.4, QED 0.35
Compound (SMILES): Cc1c(-c2ccc(C[C@H](NC(=O)c3c(C(C)C)cccc3C(C)C)C(=O)O)cc2)c(=O)n(C)c(=O)n1C
InChIKey: OATPTBRMMUGYCZ-QHCPKHFHSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VCAM1 binding to integrin alpha4beta1 receptor in human Ramos cells labeled with Calcein AM
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 505.62, ALogP 3.73, HBA 6, HBD 2, PSA 110.4, QED 0.48
Compound (SMILES): CCn1c(C)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c(=O)n(CC)c1=O
InChIKey: KQFDKGNSBOLNCZ-IBGZPJMESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VCAM1 binding to integrin alpha4beta1 receptor in human Ramos cells labeled with Calcein AM
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 518.4, ALogP 3.76, HBA 6, HBD 2, PSA 110.4, QED 0.47
Compound (SMILES): CCn1c(C)c(-c2ccc(C[C@H](NC(=O)c3c(C)cccc3Cl)C(=O)O)cc2)c(=O)n(CC)c1=O
InChIKey: IECKVUVUZIOYDW-FQEVSTJZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VCAM1 binding to integrin alpha4beta1 receptor in human Ramos cells labeled with Calcein AM
Measurement: IC50 = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 497.98, ALogP 3.41, HBA 6, HBD 2, PSA 110.4, QED 0.5
Compound (SMILES): CCn1c(C)c(-c2ccc(C[C@H](NC(=O)C3(CCOC)CCCC3)C(=O)O)cc2)c(=O)n(CC)c1=O
InChIKey: JOABXWLBYGYELJ-NRFANRHFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VCAM1 binding to integrin alpha4beta1 receptor in human Ramos cells labeled with Calcein AM
Measurement: IC50 = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 499.61, ALogP 2.73, HBA 7, HBD 2, PSA 119.63, QED 0.49
Compound (SMILES): Cc1cc(C[C@H](NC(=O)c2c(C)cccc2Cl)C(=O)O)ccc1-c1c(C)n(C)c(=O)n(C)c1=O
InChIKey: IVZFOISXFATECM-IBGZPJMESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VCAM1 binding to integrin alpha4beta1 receptor in human Ramos cells labeled with Calcein AM
Measurement: IC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 483.95, ALogP 2.76, HBA 6, HBD 2, PSA 110.4, QED 0.56
Compound (SMILES): Cc1cc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)ccc1-c1cn(C)c(=O)n(C)c1=O
InChIKey: XYXZMKHLXJARTF-SFHVURJKSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VCAM1 binding to integrin alpha4beta1 receptor in human Ramos cells labeled with Calcein AM
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 490.34, ALogP 2.79, HBA 6, HBD 2, PSA 110.4, QED 0.55
Compound (SMILES): Cc1cc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)ccc1-c1c(C)n(C)c(=O)n(C)c1=O
InChIKey: NTFHSUUFBUDKFC-SFHVURJKSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VCAM1 binding to integrin alpha4beta1 receptor in human Ramos cells labeled with Calcein AM
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 504.37, ALogP 3.1, HBA 6, HBD 2, PSA 110.4, QED 0.54
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)C[C@@H](C(=O)O)NC(=O)[C@@H](c2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: UXIFXRPPOKZVPG-DUOVIKOCSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen binding to Integrin alpha2bbeta3 receptor (unknown origin) by competitive ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 647.69, ALogP -1.11, HBA 7, HBD 10, PSA 260.49, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)C[C@@H](C(=O)O)NC(=O)[C@@H](c2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: UXIFXRPPOKZVPG-TUGCOKMYSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of fibronectin binding to human Integrin alpha5beta1 receptor by competitive ELISA
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 647.69, ALogP -1.11, HBA 7, HBD 10, PSA 260.49, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)C[C@@H](C(=O)O)NC(=O)[C@@H](c2ccccc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O
InChIKey: AGSQFOYLHPCNBU-SEDAZVQISA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of fibronectin binding to human Integrin alpha5beta1 receptor by competitive ELISA
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 624.66, ALogP -1.89, HBA 8, HBD 10, PSA 264.93, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)C[C@@H](C(=O)O)NC(=O)[C@@H](c2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: AGSQFOYLHPCNBU-IBPRQYQWSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of fibronectin binding to human Integrin alpha5beta1 receptor by competitive ELISA
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 624.66, ALogP -1.89, HBA 8, HBD 10, PSA 264.93, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)C[C@@H](C(=O)O)NC(=O)[C@@H](c2ccccc2)NC(=O)[C@H](CCC(=O)O)NC1=O
InChIKey: SZBGXIGBOYKYGD-ZKNHNOBHSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of fibronectin binding to human Integrin alpha5beta1 receptor by competitive ELISA
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 590.59, ALogP -2.97, HBA 8, HBD 10, PSA 282, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)C[C@@H](C(=O)O)NC(=O)[C@@H](c2ccccc2)NC(=O)[C@@H](CCC(=O)O)NC1=O
InChIKey: SZBGXIGBOYKYGD-KSVNGYGVSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of fibronectin binding to human Integrin alpha5beta1 receptor by competitive ELISA
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 590.59, ALogP -2.97, HBA 8, HBD 10, PSA 282, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)C[C@@H](C(=O)O)NC(=O)[C@@H](c2ccccc2)NC(=O)[C@@H](CCCCN)NC1=O
InChIKey: LMCAPKVVZZHYLE-TWFHAPMSSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen binding to Integrin alpha2bbeta3 receptor (unknown origin) by competitive ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 589.65, ALogP -2.7, HBA 8, HBD 10, PSA 270.72, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)C[C@@H](C(=O)O)NC(=O)[C@@H](c2ccccc2)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: LMCAPKVVZZHYLE-RYLXDESZSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of latency-associated peptide binding to Integrin alphaVbeta6 receptor (unknown origin) by competitive ELISA
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 589.65, ALogP -2.7, HBA 8, HBD 10, PSA 270.72, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)C[C@@H](C(=O)O)NC(=O)[C@@H](c2ccccc2)NC(=O)[C@H]2CCCN2C1=O
InChIKey: WXSLOTVKKDWKQR-MIALQEHNSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of fibronectin binding to human Integrin alpha5beta1 receptor by competitive ELISA
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 558.6, ALogP -2.33, HBA 7, HBD 8, PSA 235.91, QED 0.11
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)C[C@@H](C(=O)O)NC(=O)[C@@H](c2ccccc2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: WXSLOTVKKDWKQR-OGNFBWPZSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of fibronectin binding to human Integrin alpha5beta1 receptor by competitive ELISA
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 558.6, ALogP -2.33, HBA 7, HBD 8, PSA 235.91, QED 0.11
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)C[C@@H](C(=O)O)NC(=O)[C@@H](c2ccccc2)NC1=O
InChIKey: YBGMAGXRECTCHQ-XAMWDVODSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of fibronectin binding to human Integrin alpha5beta1 receptor by competitive ELISA
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 560.61, ALogP -2.18, HBA 7, HBD 9, PSA 244.7, QED 0.1
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)C[C@@H](C(=O)O)NC(=O)[C@@H](c2ccccc2)NC1=O
InChIKey: YBGMAGXRECTCHQ-CPLUKWAASA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of fibronectin binding to human Integrin alpha5beta1 receptor by competitive ELISA
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 560.61, ALogP -2.18, HBA 7, HBD 9, PSA 244.7, QED 0.1
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)C[C@@H](C(=O)O)NC(=O)[C@@H](c2ccccc2)NC(=O)CNC1=O
InChIKey: ZPLWVCHCWZALGS-SUNYJGFJSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of latency-associated peptide binding to Integrin alphaVbeta6 receptor (unknown origin) by competitive ELISA
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 518.53, ALogP -3.2, HBA 7, HBD 9, PSA 244.7, QED 0.1
Compound (SMILES): Cc1c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c(=O)n(C)c(=O)n1C
InChIKey: MEWSBKJAUCDJSK-KRWDZBQOSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VCAM1 binding to integrin alpha4beta1 receptor in human Ramos cells labeled with Calcein AM
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 490.34, ALogP 2.79, HBA 6, HBD 2, PSA 110.4, QED 0.55
Compound (SMILES): Cn1c(C(F)(F)F)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c(=O)n(C)c1=O
InChIKey: RUVVTIYWVAZMKF-HNNXBMFYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VCAM1 binding to integrin alpha4beta1 receptor in human Ramos cells labeled with Calcein AM
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 544.31, ALogP 3.5, HBA 6, HBD 2, PSA 110.4, QED 0.49
Compound (SMILES): Cc1cccc(Cl)c1C(=O)N[C@@H](Cc1ccc(-c2c(C)n(C)c(=O)n(C)c2=O)cc1)C(=O)O
InChIKey: XWJUDXXALXRTIE-SFHVURJKSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VCAM1 binding to integrin alpha4beta1 receptor in human Ramos cells labeled with Calcein AM
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 469.93, ALogP 2.45, HBA 6, HBD 2, PSA 110.4, QED 0.58
Compound (SMILES): Cc1cccc(Cl)c1C(=O)N[C@@H](Cc1ccc(-c2c(C(F)(F)F)n(C)c(=O)n(C)c2=O)cc1)C(=O)O
InChIKey: BZEBVNQBGHZGIZ-INIZCTEOSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VCAM1 binding to integrin alpha4beta1 receptor in human Ramos cells labeled with Calcein AM
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 523.9, ALogP 3.16, HBA 6, HBD 2, PSA 110.4, QED 0.52
Compound (SMILES): COCCC1(C(=O)N[C@@H](Cc2ccc(-c3c(C)n(C)c(=O)n(C)c3=O)cc2)C(=O)O)CCCC1
InChIKey: PQEXVAMKRQHKJU-IBGZPJMESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VCAM1 binding to integrin alpha4beta1 receptor in human Ramos cells labeled with Calcein AM
Measurement: IC50 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 471.55, ALogP 1.77, HBA 7, HBD 2, PSA 119.63, QED 0.58
Compound (SMILES): Cc1c(-c2ccc(C[C@H](NC(=O)c3c(F)cccc3F)C(=O)O)cc2)c(=O)n(C)c(=O)n1C
InChIKey: LYHCGYLAKNFJSM-KRWDZBQOSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VCAM1 binding to integrin alpha4beta1 receptor in human Ramos cells labeled with Calcein AM
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 457.43, ALogP 1.76, HBA 6, HBD 2, PSA 110.4, QED 0.59
Compound (SMILES): CCc1cccc(Cl)c1C(=O)N[C@@H](Cc1ccc(-c2c(C)n(C)c(=O)n(C)c2=O)cc1)C(=O)O
InChIKey: YJBJPRUILPSVFT-IBGZPJMESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VCAM1 binding to integrin alpha4beta1 receptor in human Ramos cells labeled with Calcein AM
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 483.95, ALogP 2.7, HBA 6, HBD 2, PSA 110.4, QED 0.54
Compound (SMILES): Cc1c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3C(C)C)C(=O)O)cc2)c(=O)n(C)c(=O)n1C
InChIKey: RCMILHNCCRVJJC-FQEVSTJZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VCAM1 binding to integrin alpha4beta1 receptor in human Ramos cells labeled with Calcein AM
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 497.98, ALogP 3.26, HBA 6, HBD 2, PSA 110.4, QED 0.52
Compound (SMILES): CCC(C)C(=O)N[C@H]1CCN2CCC[C@H]12
InChIKey: JBALUFGTAJXLSF-QXXIUIOUSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P02708
Assay: Displacement of [125I]alpha-bungarotoxin from human alpha2betagammadelta nAChR
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 210.32, ALogP 1.39, HBA 2, HBD 1, PSA 32.34, QED 0.76
Compound (SMILES): c1ccc(C(c2ccccc2)[N+]23CCN(CC2)CC3)cc1
InChIKey: BRRJWOHZWVFGGO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]nicotine from human alpha4beta2 nAChR expressed in human SH-EP1 cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 279.41, ALogP 2.92, HBA 1, HBD 0, PSA 3.24, QED 0.78