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Compound Detail

CHEMBL5871406

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c1ncc(-c2c[nH]c3nccc(N4CCCC5(CCCCN5)C4)c23)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5871406
Phase Preclinical
Structure Type MOL
InChI Key XNAZVKJDUOIJBC-UHFFFAOYSA-N
4
Targets
8
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 -0.18

Activity Summary

Ki 8 meas. best 10.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase MRCK alpha
CHEMBL4516
 Ki 10.55 9.42 0.0 2
Serine/threonine-protein kinase MRCK beta
CHEMBL5052
 Ki 9.23 9.23 0.6 1
Rho-associated protein kinase 2
CHEMBL2973
 Ki 7.11 6.93 77.7 2
Rho-associated protein kinase 1
CHEMBL3231
 Ki 6.71 6.69 196.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase MRCK alpha Ki = 0.028 nM 10.55 Kinase Assay: MRCKα, MRCKβ, ROCK1 and ROCK2 assays were performed using an IMAP ... -
Serine/threonine-protein kinase MRCK beta Ki = 0.585 nM 9.23 Kinase Assay: MRCKα, MRCKβ, ROCK1 and ROCK2 assays were performed using an IMAP ... -
Serine/threonine-protein kinase MRCK alpha Ki = 5.1 nM 8.29 Kinase Assay: MRCKα, MRCKβ, ROCK1 and ROCK2 assays were performed using an IMAP ... -
Rho-associated protein kinase 2 Ki = 77.7 nM 7.11 Kinase Assay: MRCKα, MRCKβ, ROCK1 and ROCK2 assays were performed using an IMAP ... -
Rho-associated protein kinase 2 Ki = 177.0 nM 6.75 Kinase Assay: MRCKα, MRCKβ, ROCK1 and ROCK2 assays were performed using an IMAP ... -
Rho-associated protein kinase 1 Ki = 196.0 nM 6.71 Kinase Assay: MRCKα, MRCKβ, ROCK1 and ROCK2 assays were performed using an IMAP ... -
Rho-associated protein kinase 1 Ki = 213.0 nM 6.67 Kinase Assay: MRCKα, MRCKβ, ROCK1 and ROCK2 assays were performed using an IMAP ... -

Data from ChEMBL 36 via Core Engine