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Compound Detail

CHEMBL88478

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Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)O)C(C)C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL88478
Phase Preclinical
Structure Type MOL
InChI Key NVVGCQABIHSJSQ-KFZSMJGVSA-N
4
Targets
20
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

708.8
MW (Da)
2.89
ALogP
7
HBA
7
HBD
223.3
PSA (Ų)
0.14
QED
2
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H48N6O9
MW 708.81
Aromatic Rings 2
Heavy Atoms 51
NP-Likeness -0.64

Activity Summary

IC50 19 meas. best 9.89
Ki 1 meas. best 8.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Integrin alpha-4/beta-1
CHEMBL1907599
 IC50 9.89 8.6192 0.1 13
Integrin alpha-L/beta-2 (LFA-1)
CHEMBL2364172
 IC50 9.08 9.08 0.8 1
Integrin alpha-4/beta-1
CHEMBL1907599
 Ki 8.82 8.82 1.5 1
Integrin alpha1/beta2 complex
CHEMBL5465394
 IC50 8.28 8.18 5.2 2
Integrin alpha-4/beta-7
CHEMBL2095184
 IC50 6.36 6.04 433.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Integrin alpha-4/beta-1 IC50 = 0.13 nM 9.89 Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]V... 11591507
Integrin alpha-4/beta-1 IC50 = 0.13 nM 9.89 Inhibition of [125I]VCAM-Ig binding to Alpha-4 beta-1 (VLA-4) of Jurkat cells 11844701
Integrin alpha-4/beta-1 IC50 = 0.3 nM 9.52 Inhibition of Integrin alpha-4-beta-1-mediated adhesion in human jurkat cells 16767086
Integrin alpha-L/beta-2 (LFA-1) IC50 = 0.84 nM 9.08 Antagonist activity at alphaLbeta2 in human Jurkat E6.1 cells assessed as reduct... 27726366
Integrin alpha-4/beta-1 IC50 = 1.0 nM 9.0 Inhibition of integrin alpha4-beta1 binding to VCAM-Ig 10072689
Integrin alpha-4/beta-1 Ki = 1.5 nM 8.82 Displacement of [125I]-FN from human alpha4beta1 integrin expressed in human Jur... 24412498
Integrin alpha-4/beta-1 IC50 = 4.0 nM 8.4 Inhibition of integrin alpha4-beta1 adhesion to Jurkat cells 10072689
Integrin alpha-4/beta-1 IC50 = 4.6 nM 8.34 Antagonist activity at alpha4beta1 integrin receptor in human Jurkat E6.1 cells ... 36976921
Integrin alpha-4/beta-1 IC50 = 4.8 nM 8.32 Displacement of [125I]-FN from human alpha4beta1 integrin expressed in human Jur... 24412498
Integrin alpha1/beta2 complex IC50 = 5.2 nM 8.28 Binding affinity to alpha1beta2 integrin receptor (unknown origin) preincubated ... 36976921
Integrin alpha-4/beta-1 IC50 = 5.5 nM 8.26 Antagonist activity at alpha4beta1 integrin receptor in human Jurkat E6.1 cells ... 36976921
Integrin alpha-4/beta-1 IC50 = 7.6 nM 8.12 Inhibition of human alpha4beta1 integrin expressed in human Jurkat cells assesse... 24412498
Integrin alpha-4/beta-1 IC50 = 7.6 nM 8.12 Inhibition of human alpha4beta1 integrin expressed in human Jurkat cells assesse... 26101577
Integrin alpha1/beta2 complex IC50 = 8.4 nM 8.08 Antagonist activity at alpha1beta2 integrin receptor in human Jurkat E6.1 cells ... 36976921
Integrin alpha-4/beta-1 IC50 = 8.6 nM 8.07 Antagonist activity at alpha4beta1 in human Jurkat E6.1 cells assessed as reduct... 27726366
Integrin alpha-4/beta-1 IC50 = 8.6 nM 8.07 Binding affinity to alpha4beta1 integrin receptor (unknown origin) preincubated ... 36976921
Integrin alpha-4/beta-1 IC50 = 8.9 nM 8.05 Binding affinity to alpha4beta1 integrin receptor (unknown origin) preincubated ... 36976921
Integrin alpha-4/beta-7 IC50 = 433.0 nM 6.36 Inhibition of [125I]VCAM-Ig binding to alpha4-beta7 integrin of human RPMI-8866 ... 11591507
Integrin alpha-4/beta-7 IC50 = 862.0 nM 6.06 Inhibition of [125I]MAdCAM-Ig binding to alpha4-beta7 integrin of human RPMI-886... 11591507
Integrin alpha-4/beta-7 IC50 = 2000.0 nM 5.7 Inhibition of integrin alpha4-beta7 adhesion to JY cells 10072689

Literature References

PubMed DOI Target Context # Activities
36976921 10.1021/acs.jmedchem.2c02098 Integrin alpha-4/beta-1 5
24412498 10.1016/j.ejmech.2013.12.009 Integrin alpha-4/beta-1 5
10072689 10.1021/jm980673g Integrin alpha-4/beta-1 2
27726366 10.1021/acs.jmedchem.6b00576 Integrin alpha-V/beta-3 2
27726366 10.1021/acs.jmedchem.6b00576 Integrin alpha-V/beta-5 2
36976921 10.1021/acs.jmedchem.2c02098 Integrin alpha-5/beta-1 2
27726366 10.1021/acs.jmedchem.6b00576 Integrin alpha-V/beta-6 2
36976921 10.1021/acs.jmedchem.2c02098 Integrin alpha4/beta7 complex 2
36976921 10.1021/acs.jmedchem.2c02098 Integrin alpha-M/beta-2 2
27726366 10.1021/acs.jmedchem.6b00576 Integrin alpha-5/beta-1 2
11591507 10.1016/s0960-894x(01)00544-3 Integrin alpha-4/beta-7 2
36976921 10.1021/acs.jmedchem.2c02098 Integrin alpha1/beta2 complex 2
10072689 10.1021/jm980673g Unchecked 2
27726366 10.1021/acs.jmedchem.6b00576 Integrin alpha-IIb/beta-3 2
16767086 10.1038/nchembio798 Integrin alpha-4/beta-1 1
24412498 10.1016/j.ejmech.2013.12.009 Jurkat 1
24412498 10.1016/j.ejmech.2013.12.009 SK-MEL-24 1
10072689 10.1021/jm980673g Integrin alpha-IIb/beta-3 1
10072689 10.1021/jm980673g Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 1
10072689 10.1021/jm980673g Integrin alpha-5/beta-1 1

Data from ChEMBL 36 via Core Engine