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Compound Detail

CHEMBL2005387

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CC(C)(O)CNc1cc(-c2c[nH]c3ncccc23)cc(Cl)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2005387
Phase Preclinical
Structure Type MOL
InChI Key RKDYDLMULRETNX-UHFFFAOYSA-N
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

316.8
MW (Da)
3.46
ALogP
4
HBA
3
HBD
73.8
PSA (Ų)
0.64
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 C16H17ClN4O
MW 316.79
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -0.78

Activity Summary

Ki 9 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cell division cycle 7-related protein kinase
CHEMBL5443
 Ki 8.7 8.7 2.0 1
Dual specificity protein kinase CLK4
CHEMBL4203
 Ki 8.3 8.3 5.0 1
Rho-associated protein kinase 2
CHEMBL2973
 Ki 7.8 7.8 15.8 1
Homeodomain-interacting protein kinase 2
CHEMBL4576
 Ki 6.9 6.9 125.9 1
Cyclin-dependent kinase 2
CHEMBL301
 Ki 6.6 6.6 251.2 1
Glycogen synthase kinase-3 beta
CHEMBL262
 Ki 6.5 6.5 316.2 1
cAMP-dependent protein kinase catalytic subunit alpha
CHEMBL4101
 Ki 6.5 6.5 316.2 1
Serine/threonine-protein kinase pim-1
CHEMBL2147
 Ki 6.0 6.0 1000.0 1
Interleukin-1 receptor-associated kinase 4
CHEMBL3778
 Ki 5.6 5.6 2511.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cell division cycle 7-related protein kinase Ki = 1.995 nM 8.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Dual specificity protein kinase CLK4 Ki = 5.012 nM 8.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Rho-associated protein kinase 2 Ki = 15.85 nM 7.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Homeodomain-interacting protein kinase 2 Ki = 125.89 nM 6.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Cyclin-dependent kinase 2 Ki = 251.19 nM 6.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Glycogen synthase kinase-3 beta Ki = 316.23 nM 6.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
cAMP-dependent protein kinase catalytic subunit alpha Ki = 316.23 nM 6.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase pim-1 Ki = 1000.0 nM 6.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Interleukin-1 receptor-associated kinase 4 Ki = 2511.89 nM 5.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -

Data from ChEMBL 36 via Core Engine