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Compound Detail

CHEMBL3578252

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CCC1Oc2cnccc2-c2ccc(C(=O)N[C@H](C)c3cccc(OC)c3)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3578252
Phase Preclinical
Structure Type MOL
InChI Key TUQZDIZIVRTIGP-JGHKVMFLSA-N
2
Targets
10
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

388.5
MW (Da)
5.09
ALogP
4
HBA
1
HBD
60.5
PSA (Ų)
0.66
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H24N2O3
MW 388.47
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.57

Activity Summary

IC50 10 meas. best 9.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rho-associated protein kinase 2
CHEMBL2973
 IC50 9.74 9.4686 0.2 7
Rho-associated protein kinase 1
CHEMBL3231
 IC50 9.2 9.0233 0.6 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rho-associated protein kinase 2 IC50 = 0.18 nM 9.74 Inhibition of ROCK2 (unknown origin) using substrate FITC-AHA- AKRRRLSSLRA-OH 25941551
Rho-associated protein kinase 2 IC50 = 0.18 nM 9.74 Inhibition of ROCK2 (unknown origin) using FITC-AHA-AKRRRLSSLRA-OH as substrate ... 32805407
Rho-associated protein kinase 2 IC50 = 0.18 nM 9.74 In Vitro Assay: The effectiveness of compounds of the present invention as ROCK ... -
Rho-associated protein kinase 2 IC50 = 0.52 nM 9.28 Inhibition of ROCK2 (unknown origin) using FITC-AHA-AKRRRLSSLRA-OH as substrate ... 32805407
Rho-associated protein kinase 2 IC50 = 0.52 nM 9.28 In Vitro Assay: The effectiveness of compounds of the present invention as ROCK ... -
Rho-associated protein kinase 2 IC50 = 0.56 nM 9.25 Inhibition of ROCK2 (unknown origin) using FITC-AHA-AKRRRLSSLRA-OH as substrate ... 32805407
Rho-associated protein kinase 2 IC50 = 0.56 nM 9.25 In Vitro Assay: The effectiveness of compounds of the present invention as ROCK ... -
Rho-associated protein kinase 1 IC50 = 0.63 nM 9.2 Inhibition of ROCK1 (unknown origin) using FITC-AHA-AKRRRLSSLRA-OH as substrate ... 32805407
Rho-associated protein kinase 1 IC50 = 0.67 nM 9.17 Inhibition of ROCK1 (unknown origin) using FITC-AHA-AKRRRLSSLRA-OH as substrate ... 32805407
Rho-associated protein kinase 1 IC50 = 2.0 nM 8.7 Inhibition of ROCK1 (unknown origin) using FITC-AHA-AKRRRLSSLRA-OH as substrate ... 32805407

Literature References

PubMed DOI Target Context # Activities
32805407 10.1016/j.bmcl.2020.127474 Rho-associated protein kinase 2 3
32805407 10.1016/j.bmcl.2020.127474 Rho-associated protein kinase 1 3
25941551 10.1021/acsmedchemlett.5b00079 Rho-associated protein kinase 2 1

Data from ChEMBL 36 via Core Engine