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Compound Detail

CHEMBL4086147

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

Basic Information

ChEMBL ID CHEMBL4086147
Phase Preclinical
Structure Type MOL
InChI Key VUXQRANDPGSPRS-DTDVHRGSSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
18
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 6 meas. best 6.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-X-C chemokine receptor type 4
CHEMBL2107
 IC50 6.89 6.89 129.0 2
Cytochrome P450 2D6
CHEMBL289
 IC50 6.29 6.29 510.0 2
Cytochrome P450 3A4
CHEMBL340
 IC50 5.03 5.03 9290.0 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 = 129.0 nM 6.89 Antagonist activity at human CXCR4 in CCRF-CEM cells assessed as decrease in SDF... 29350534
C-X-C chemokine receptor type 4 IC50 = 130.0 nM 6.89 Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of C... 29456793
Cytochrome P450 2D6 IC50 = 510.0 nM 6.29 Inhibition of recombinant human CYP2D6 expressed in microsomes of insect cells u... 29350534
Cytochrome P450 2D6 IC50 = 510.0 nM 6.29 Inhibition of recombinant human CYP2D6 expressed in insect microsomes using AMMC... 29456793
Cytochrome P450 3A4 IC50 = 9290.0 nM 5.03 Inhibition of CYP3A4 (unknown origin) 29350534
Cytochrome P450 3A4 IC50 = 9300.0 nM 5.03 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 Unchecked 2
29350534 10.1021/acs.jmedchem.7b01420 No relevant target 2
29350534 10.1021/acs.jmedchem.7b01420 C-X-C chemokine receptor type 4 2
29350534 10.1021/acs.jmedchem.7b01420 Liver 2
29456793 10.1021/acsmedchemlett.7b00406 No relevant target 2
29456793 10.1021/acsmedchemlett.7b00406 Cytochrome P450 3A4 2
29456793 10.1021/acsmedchemlett.7b00406 Cytochrome P450 2A6 1
29456793 10.1021/acsmedchemlett.7b00406 Cytochrome P450 2B6 1
29456793 10.1021/acsmedchemlett.7b00406 Cytochrome P450 2C9 1
29456793 10.1021/acsmedchemlett.7b00406 Cytochrome P450 1A2 1
29456793 10.1021/acsmedchemlett.7b00406 Cytochrome P450 2C19 1
29456793 10.1021/acsmedchemlett.7b00406 Cytochrome P450 2C8 1
29456793 10.1021/acsmedchemlett.7b00406 Cytochrome P450 2D6 1
29456793 10.1021/acsmedchemlett.7b00406 Muscarinic acetylcholine receptor M3 1
29456793 10.1021/acsmedchemlett.7b00406 C-X-C chemokine receptor type 4 1
29350534 10.1021/acs.jmedchem.7b01420 Cytochrome P450 3A4 1
29350534 10.1021/acs.jmedchem.7b01420 Cytochrome P450 2D6 1

Data from ChEMBL 36 via Core Engine