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Compound Detail

CHEMBL4096305

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NC/C=C\CN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4096305
Phase Preclinical
Structure Type MOL
InChI Key VUXQRANDPGSPRS-QOZQEUDZSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

362.5
MW (Da)
2.99
ALogP
4
HBA
2
HBD
54.2
PSA (Ų)
0.78
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H30N4
MW 362.52
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness 0.02

Activity Summary

IC50 8 meas. best 8.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-X-C chemokine receptor type 4
CHEMBL2107
 IC50 8.03 8.015 9.3 2
Cytochrome P450 2D6
CHEMBL289
 IC50 6.48 6.48 330.0 2
Unchecked
CHEMBL612545
 IC50 6.22 6.22 605.0 1
Muscarinic acetylcholine receptor M3
CHEMBL245
 IC50 6.21 6.21 610.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 4.9 4.895 12700.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-X-C chemokine receptor type 4 IC50 = 9.26 nM 8.03 Antagonist activity at human CXCR4 in CCRF-CEM cells assessed as decrease in SDF... 29350534
C-X-C chemokine receptor type 4 IC50 = 10.0 nM 8.0 Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of C... 29456793
Cytochrome P450 2D6 IC50 = 333.0 nM 6.48 Inhibition of recombinant human CYP2D6 expressed in microsomes of insect cells u... 29350534
Cytochrome P450 2D6 IC50 = 330.0 nM 6.48 Inhibition of recombinant human CYP2D6 expressed in insect microsomes using AMMC... 29456793
Unchecked IC50 = 605.0 nM 6.22 Antagonist activity at mAChR in human CCRF-CEM cells assessed as decrease in ace... 29350534
Muscarinic acetylcholine receptor M3 IC50 = 610.0 nM 6.21 Antagonist activity at mAChR M3 in human CCRF-CEM cells assessed as inhibition o... 29456793
Cytochrome P450 3A4 IC50 = 12700.0 nM 4.9 Inhibition of CYP3A4 (unknown origin) 29350534
Cytochrome P450 3A4 IC50 = 13000.0 nM 4.89 Inhibition of CYP3A4 (unknown origin) using BFC as substrate 29456793

Literature References

PubMed DOI Target Context # Activities
29456793 10.1021/acsmedchemlett.7b00406 ADMET 3
29350534 10.1021/acs.jmedchem.7b01420 C-X-C chemokine receptor type 4 2
29350534 10.1021/acs.jmedchem.7b01420 Unchecked 2
29350534 10.1021/acs.jmedchem.7b01420 No relevant target 2
29350534 10.1021/acs.jmedchem.7b01420 Liver 2
29456793 10.1021/acsmedchemlett.7b00406 No relevant target 2
29350534 10.1021/acs.jmedchem.7b01420 Cytochrome P450 2D6 1
29350534 10.1021/acs.jmedchem.7b01420 Cytochrome P450 3A4 1
29456793 10.1021/acsmedchemlett.7b00406 C-X-C chemokine receptor type 4 1
29456793 10.1021/acsmedchemlett.7b00406 Muscarinic acetylcholine receptor M3 1
29456793 10.1021/acsmedchemlett.7b00406 Cytochrome P450 2D6 1
29456793 10.1021/acsmedchemlett.7b00406 Cytochrome P450 3A4 1

Data from ChEMBL 36 via Core Engine