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Compound Detail

CHEMBL327354

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O=C(c1cccnc1)N1C[C@H](CN2CCC(c3ccccc3)CC2)[C@@H](c2ccccc2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL327354
Phase Preclinical
Structure Type MOL
InChI Key CFLAMLZFZMSEKG-RRPNLBNLSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

425.6
MW (Da)
4.82
ALogP
3
HBA
0
HBD
36.4
PSA (Ų)
0.59
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H31N3O
MW 425.58
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.89

Activity Summary

IC50 1 meas. best 6.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-C chemokine receptor type 5
CHEMBL274
 IC50 6.58 6.58 260.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-C chemokine receptor type 5 IC50 = 260.0 nM 6.58 Inhibitory concentration, binding towards C-C chemokine receptor type 5 using [1... 11591514

Literature References

PubMed DOI Target Context # Activities
11591514 10.1016/s0960-894x(01)00545-5 C-C chemokine receptor type 5 1

Data from ChEMBL 36 via Core Engine