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Compound Detail

CHEMBL3218011

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O=C(NCc1cccc(O)c1)Nc1nc(-c2ccncc2)cs1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3218011
Phase Preclinical
Structure Type MOL
InChI Key GDVRVPIXWXOKQO-UHFFFAOYSA-N
2
Targets
12
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

326.4
MW (Da)
3.23
ALogP
5
HBA
3
HBD
87.1
PSA (Ų)
0.69
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H14N4O2S
MW 326.38
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.88

Activity Summary

IC50 12 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rho-associated protein kinase 2
CHEMBL2973
 IC50 8.22 8.1967 6.0 6
Rho-associated protein kinase 1
CHEMBL3231
 IC50 8.1 7.97 8.0 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rho-associated protein kinase 2 IC50 = 6.0 nM 8.22 Inhibition of N-terminal GST-tagged ROCK2 (1 to 552) (unknown origin) using KKRP... 23275831
Rho-associated protein kinase 2 IC50 = 6.0 nM 8.22 Inhibition Assay: Attention was focused on exploring, in turn, the SAR around th... -
Rho-associated protein kinase 2 IC50 = 6.0 nM 8.22 Inhibition Assay: Attention was focused on exploring, in turn, the SAR around th... -
Rho-associated protein kinase 2 IC50 = 6.2 nM 8.21 Inhibition of ROCK2 (unknown origin) 33636537
Rho-associated protein kinase 2 IC50 = 6.2 nM 8.21 Inhibition of ROCK2 (unknown origin) 26486225
Rho-associated protein kinase 1 IC50 = 8.0 nM 8.1 Inhibition of N-terminal GST-tagged ROCK1 (1 to 535) (unknown origin) using KKRP... 23275831
Rho-associated protein kinase 1 IC50 = 8.0 nM 8.1 Inhibition Assay: Attention was focused on exploring, in turn, the SAR around th... -
Rho-associated protein kinase 2 IC50 = 8.0 nM 8.1 Inhibition Assay: Attention was focused on exploring, in turn, the SAR around th... -
Rho-associated protein kinase 1 IC50 = 9.0 nM 8.05 Inhibition Assay: Attention was focused on exploring, in turn, the SAR around th... -
Rho-associated protein kinase 1 IC50 = 13.0 nM 7.89 Inhibition Assay: Attention was focused on exploring, in turn, the SAR around th... -
Rho-associated protein kinase 1 IC50 = 14.5 nM 7.84 Inhibition of ROCK1 (unknown origin) 33636537
Rho-associated protein kinase 1 IC50 = 14.5 nM 7.84 Inhibition of ROCK1 (unknown origin) 26486225

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5724801 Fibroblast 320
- 10.6019/CHEMBL5724801 U2OS 320
- 10.6019/CHEMBL5724801 HEK-293T 320
- 10.6019/CHEMBL5724696 U2OS 8
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
- 10.6019/CHEMBL4808148 Histone deacetylase 6 4
- 10.6019/CHEMBL5303304 U2OS 3
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 2
- 10.6019/CHEMBL5303304 Fibroblast 2
- 10.6019/CHEMBL5303304 HEK-293T 2
26486225 10.1021/acs.jmedchem.5b00683 Rho-associated protein kinase 1 1
- 10.6019/EOS300108 HepG2 1
23275831 10.1039/c2md00320a Rho-associated protein kinase 1 1
26486225 10.1021/acs.jmedchem.5b00683 Rho-associated protein kinase 2 1
33636537 10.1016/j.ejmech.2021.113268 Rho-associated protein kinase 2 1
33636537 10.1016/j.ejmech.2021.113268 Rho-associated protein kinase 1 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
23275831 10.1039/c2md00320a Rho-associated protein kinase 2 1

Data from ChEMBL 36 via Core Engine