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Compound Detail

CHEMBL1688243

INCB-9471
🧪 Phase II
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🧪 Phase II
CCO[C@@H]1Cc2cc(C(F)(F)F)ccc2[C@H]1N1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)C[C@@H]1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1688243
Name INCB-9471
Phase Phase II
Structure Type MOL
InChI Key ZMCJFJZOSKEMOM-DNKZPPIMSA-N

Known Names

INCB-009471 Incb-9471 INCB009471 INCB9471
3
Targets
10
Activities
2
Assay Types
21
PK Parameters
17
Publications
4
Known Names
1
Indications
1
Mechanisms

Molecular Properties

559.7
MW (Da)
4.82
ALogP
6
HBA
0
HBD
61.8
PSA (Ų)
0.52
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer

Extended Properties

Molecular Formula C30H40F3N5O2
MW 559.68
Aromatic Rings 2
Heavy Atoms 40
NP-Likeness -0.38

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
C-C chemokine receptor type 5 antagonist ANTAGONIST C-C chemokine receptor type 5 ✓ ✓

Indications

HIV Infections

Activity Summary

IC50 9 meas. best 9.8
Kd 1 meas. best 8.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 IC50 9.8 9.62 0.2 2
C-C chemokine receptor type 5
CHEMBL274
 IC50 8.82 8.3933 1.5 6
C-C chemokine receptor type 5
CHEMBL274
 Kd 8.51 8.51 3.1 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.35 5.35 4500.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 1621.95 ng.hr.mL-1 Rattus norvegicus
AUC 4395.73 ng.hr.mL-1 Canis lupus familiaris
AUC 30871.95 ng.hr.mL-1 Rattus norvegicus
AUC 83828.87 ng.hr.mL-1 Canis lupus familiaris
CL 10.33 mL.min-1.kg-1 Rattus norvegicus
CL 3.333 mL.min-1.kg-1 Canis lupus familiaris
Cmax 4071.0 nM Rattus norvegicus
Cmax 14007.0 nM Canis lupus familiaris
F 100.0 % Rattus norvegicus
F 95.0 % Canis lupus familiaris
Fu 0.16 - Homo sapiens
T1/2 6.0 hr Rattus norvegicus
T1/2 11.0 hr Canis lupus familiaris
T1/2 12.0 hr Rattus norvegicus
T1/2 17.0 hr Canis lupus familiaris
T1/2 58.0 hr Homo sapiens
T1/2 58.0 hr Homo sapiens
Tmax 3.0 hr Rattus norvegicus
Tmax 0.5 hr Canis lupus familiaris
Vd 4.1 L/hr Rattus norvegicus
Vd 3.8 L/hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 IC50 = 0.16 nM 9.8 Antiviral activity against HIV-1 BaL infected in PHA-stimulated human PBMC cells... 24900235
Human immunodeficiency virus 1 IC50 = 0.36 nM 9.44 Antiviral activity against HIV-1 ADA infected in PHA-stimulated human PBMC cells... 24900235
C-C chemokine receptor type 5 IC50 = 1.5 nM 8.82 Antagonist activity at CCR5 assessed as inhibition of receptor internalization 24900235
C-C chemokine receptor type 5 IC50 = 3.0 nM 8.52 Antagonist activity at CCR5 in IL-10 stimulated human PBMC cells assessed as MIP... 24900235
C-C chemokine receptor type 5 IC50 = 3.0 nM 8.52 Antagonist activity at CCR5 assessed as inhibition of ERK phosphorylation 24900235
C-C chemokine receptor type 5 IC50 = 3.1 nM 8.51 Binding affinity to CCR5 22931505
C-C chemokine receptor type 5 Kd = 3.1 nM 8.51 Activation of CCR5 in human PBMC cells 24900235
C-C chemokine receptor type 5 IC50 = 6.5 nM 8.19 Displacement of [125I]MIP-1beta from CCR5 in IL-10-stimulated human monocytes 24900235
C-C chemokine receptor type 5 IC50 = 16.0 nM 7.8 Antagonist activity at CCR5 assessed as inhibition of intracellular calcium mobi... 24900235
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 4500.0 nM 5.35 Inhibition of human hERG 24900235

Literature References

PubMed DOI Target Context # Activities
24900235 10.1021/ml1001536 Human immunodeficiency virus 1 11
24900235 10.1021/ml1001536 Rattus norvegicus 10
24900235 10.1021/ml1001536 Canis familiaris 9
24900235 10.1021/ml1001536 C-C chemokine receptor type 5 6
22931505 10.1021/jm300682j No relevant target 1
22931505 10.1021/jm300682j C-C chemokine receptor type 5 1
22931505 10.1021/jm300682j Homo sapiens 1
24900235 10.1021/ml1001536 Homo sapiens 1
24900235 10.1021/ml1001536 ADMET 1
24900235 10.1021/ml1001536 Caco-2 1
24900235 10.1021/ml1001536 Cytochrome P450 2C19 1
24900235 10.1021/ml1001536 Cytochrome P450 2C9 1
24900235 10.1021/ml1001536 Cytochrome P450 1A2 1
24900235 10.1021/ml1001536 Cytochrome P450 2D6 1
24900235 10.1021/ml1001536 Cytochrome P450 3A4 1
24900235 10.1021/ml1001536 Serum 1
24900235 10.1021/ml1001536 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine