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Compound Detail

CHEMBL4464625

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CC[C@H](NC(=O)c1cncc2c1cnn2-c1ccc(F)cc1)c1ccnc(S(C)(=O)=O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4464625
Phase Preclinical
Structure Type MOL
InChI Key CWURGVONIKKCDS-IBGZPJMESA-N
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

453.5
MW (Da)
3.24
ALogP
7
HBA
1
HBD
106.8
PSA (Ų)
0.48
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H20FN5O3S
MW 453.50
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.62

Activity Summary

IC50 5 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-C chemokine receptor type 1
CHEMBL2413
 IC50 9.7 9.4067 0.2 3
C-C chemokine receptor type 1
CHEMBL3872
 IC50 7.36 7.36 44.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 4.77 4.77 17000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-C chemokine receptor type 1 IC50 = 0.2 nM 9.7 Antagonist activity at recombinant CCR1 (unknown origin) expressed in non-adhere... 30595446
C-C chemokine receptor type 1 IC50 = 0.3 nM 9.52 Antagonist activity at CCR1 in human THP1 cells assessed as inhibition of chemot... 30595446
C-C chemokine receptor type 1 IC50 = 1.0 nM 9.0 Inhibition of MIP1alpha-stimulated CCR1 internalization in human whole blood pre... 30595446
C-C chemokine receptor type 1 IC50 = 44.0 nM 7.36 Antagonist activity at mouse CCR1 assessed as inhibition of MIP-1 alpha-induced ... 30595446
Cytochrome P450 3A4 IC50 = 17000.0 nM 4.77 Inhibition of CYP3A4 (unknown origin) 30595446

Literature References

PubMed DOI Target Context # Activities
30595446 10.1016/j.bmcl.2018.12.024 ADMET 11
30595446 10.1016/j.bmcl.2018.12.024 C-C chemokine receptor type 1 4
30595446 10.1016/j.bmcl.2018.12.024 No relevant target 3
30595446 10.1016/j.bmcl.2018.12.024 Mus musculus 3
30595446 10.1016/j.bmcl.2018.12.024 Lymphocyte 3
30595446 10.1016/j.bmcl.2018.12.024 Unchecked 2
30595446 10.1016/j.bmcl.2018.12.024 CHO 2
30595446 10.1016/j.bmcl.2018.12.024 Cytochrome P450 3A4 1
30595446 10.1016/j.bmcl.2018.12.024 Voltage-gated inwardly rectifying potassium channel KCNH2 1
30595446 10.1016/j.bmcl.2018.12.024 Canis familiaris 1

Data from ChEMBL 36 via Core Engine