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Compound Detail

CHEMBL5764454

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c1cc(-c2c[nH]c3nccc(N4CCCC5(CCCCN5)C4)c23)ncn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5764454
Phase Preclinical
Structure Type MOL
InChI Key UELSMLDRSQFVHG-UHFFFAOYSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

348.4
MW (Da)
3.13
ALogP
5
HBA
2
HBD
69.7
PSA (Ų)
0.74
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H24N6
MW 348.45
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.16

Activity Summary

Ki 7 meas. best 10.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase MRCK alpha
CHEMBL4516
 Ki 10.85 10.85 0.0 1
Serine/threonine-protein kinase MRCK beta
CHEMBL5052
 Ki 10.64 10.415 0.0 2
Rho-associated protein kinase 2
CHEMBL2973
 Ki 8.27 7.89 5.4 2
Rho-associated protein kinase 1
CHEMBL3231
 Ki 7.74 7.395 18.4 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase MRCK alpha Ki = 0.014 nM 10.85 Kinase Assay: MRCKα, MRCKβ, ROCK1 and ROCK2 assays were performed using an IMAP ... -
Serine/threonine-protein kinase MRCK beta Ki = 0.023 nM 10.64 Kinase Assay: MRCKα, MRCKβ, ROCK1 and ROCK2 assays were performed using an IMAP ... -
Serine/threonine-protein kinase MRCK beta Ki = 0.065 nM 10.19 Kinase Assay: MRCKα, MRCKβ, ROCK1 and ROCK2 assays were performed using an IMAP ... -
Rho-associated protein kinase 2 Ki = 5.38 nM 8.27 Kinase Assay: MRCKα, MRCKβ, ROCK1 and ROCK2 assays were performed using an IMAP ... -
Rho-associated protein kinase 1 Ki = 18.4 nM 7.74 Kinase Assay: MRCKα, MRCKβ, ROCK1 and ROCK2 assays were performed using an IMAP ... -
Rho-associated protein kinase 2 Ki = 30.9 nM 7.51 Kinase Assay: MRCKα, MRCKβ, ROCK1 and ROCK2 assays were performed using an IMAP ... -
Rho-associated protein kinase 1 Ki = 89.0 nM 7.05 Kinase Assay: MRCKα, MRCKβ, ROCK1 and ROCK2 assays were performed using an IMAP ... -

Data from ChEMBL 36 via Core Engine