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Compound Detail

CHEMBL5811574

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c1cc(N2CCCC3(CCCCN3)C2)c2c(-c3nc[nH]n3)c[nH]c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5811574
Phase Preclinical
Structure Type MOL
InChI Key HIPZYNPZNXJDEM-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

337.4
MW (Da)
2.46
ALogP
5
HBA
3
HBD
85.5
PSA (Ų)
0.67
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H23N7
MW 337.43
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.35

Activity Summary

Ki 8 meas. best 10.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase MRCK alpha
CHEMBL4516
 Ki 10.92 10.47 0.0 2
Serine/threonine-protein kinase MRCK beta
CHEMBL5052
 Ki 10.92 10.485 0.0 2
Rho-associated protein kinase 2
CHEMBL2973
 Ki 7.41 7.195 39.4 2
Rho-associated protein kinase 1
CHEMBL3231
 Ki 7.07 6.74 85.1 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase MRCK alpha Ki = 0.012 nM 10.92 Kinase Assay: MRCKα, MRCKβ, ROCK1 and ROCK2 assays were performed using an IMAP ... -
Serine/threonine-protein kinase MRCK beta Ki = 0.012 nM 10.92 Kinase Assay: MRCKα, MRCKβ, ROCK1 and ROCK2 assays were performed using an IMAP ... -
Serine/threonine-protein kinase MRCK beta Ki = 0.09 nM 10.05 Kinase Assay: MRCKα, MRCKβ, ROCK1 and ROCK2 assays were performed using an IMAP ... -
Serine/threonine-protein kinase MRCK alpha Ki = 0.095 nM 10.02 Kinase Assay: MRCKα, MRCKβ, ROCK1 and ROCK2 assays were performed using an IMAP ... -
Rho-associated protein kinase 2 Ki = 39.4 nM 7.41 Kinase Assay: MRCKα, MRCKβ, ROCK1 and ROCK2 assays were performed using an IMAP ... -
Rho-associated protein kinase 1 Ki = 85.1 nM 7.07 Kinase Assay: MRCKα, MRCKβ, ROCK1 and ROCK2 assays were performed using an IMAP ... -
Rho-associated protein kinase 2 Ki = 105.0 nM 6.98 Kinase Assay: MRCKα, MRCKβ, ROCK1 and ROCK2 assays were performed using an IMAP ... -
Rho-associated protein kinase 1 Ki = 390.0 nM 6.41 Kinase Assay: MRCKα, MRCKβ, ROCK1 and ROCK2 assays were performed using an IMAP ... -

Data from ChEMBL 36 via Core Engine