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Compound Detail

CHEMBL4758112

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Cc1nn(C)c(C)c1C(=O)N1CCN(Cc2nc3ccccc3n2CC(C)(C)C)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4758112
Phase Preclinical
Structure Type MOL
InChI Key YHWDDYZFKUHHMW-UHFFFAOYSA-N
6
Targets
12
Activities
3
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

422.6
MW (Da)
3.39
ALogP
6
HBA
0
HBD
59.2
PSA (Ų)
0.65
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H34N6O
MW 422.58
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -2.08

Activity Summary

IC50 7 meas. best 6.6
Kd 4 meas. best 6.47
EC50 1 meas. best 6.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.6 6.0171 250.0 7
Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alpha
CHEMBL271
 Kd 6.47 6.47 340.0 1
Human immunodeficiency virus 1
CHEMBL378
 EC50 6.47 6.47 340.0 1
Protein farnesyltransferase subunit beta
CHEMBL272
 Kd 6.32 6.32 475.0 1
NmrA-like family domain-containing protein 1
CHEMBL4802017
 Kd 4.72 4.72 19000.0 1
Mitochondrial inner membrane m-AAA protease component AFG3L2
CHEMBL4802020
 Kd 4.72 4.72 19000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 250.0 nM 6.6 Inhibition of recombinant rat FTase expressed in Escherichia coli using 3H-FPP a... 33488970
Human immunodeficiency virus 1 EC50 = 340.0 nM 6.47 Potentiation of vorinostat-induced reactivation of latent HIV-1 infected in huma... 33488970
Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alpha Kd = 340.0 nM 6.47 Displacement of (1-(2-aminoethyl)-3,5-dimethyl-1H-pyrazol-4-yl)(4-((1-neopentyl-... 33488970
Protein farnesyltransferase subunit beta Kd = 475.0 nM 6.32 Displacement of (1-(2-aminoethyl)-3,5-dimethyl-1H-pyrazol-4-yl)(4-((1-neopentyl-... 33488970
Unchecked IC50 = 500.0 nM 6.3 Inhibition of recombinant rat FTase expressed in Escherichia coli using 3H-FPP a... 33488970
Unchecked IC50 = 900.0 nM 6.05 Inhibition of recombinant rat FTase expressed in Escherichia coli using 3H-FPP a... 33488970
Unchecked IC50 = 1000.0 nM 6.0 Inhibition of recombinant rat FTase expressed in Escherichia coli using 3H-FPP a... 33488970
Unchecked IC50 = 1300.0 nM 5.89 Inhibition of recombinant rat FTase expressed in Escherichia coli using 3H-FPP a... 33488970
Unchecked IC50 = 2100.0 nM 5.68 Inhibition of rat recombinant FTase expressed in Escherichia coli using 3H-FPP a... 33488970
Unchecked IC50 = 2500.0 nM 5.6 Inhibition of recombinant rat FTase expressed in Escherichia coli using 3H-FPP a... 33488970
Mitochondrial inner membrane m-AAA protease component AFG3L2 Kd = 19000.0 nM 4.72 Displacement of (1-(2-aminoethyl)-3,5-dimethyl-1H-pyrazol-4-yl)(4-((1-neopentyl-... 33488970
NmrA-like family domain-containing protein 1 Kd = 19000.0 nM 4.72 Displacement of (1-(2-aminoethyl)-3,5-dimethyl-1H-pyrazol-4-yl)(4-((1-neopentyl-... 33488970

Literature References

PubMed DOI Target Context # Activities
33488970 10.1021/acsmedchemlett.0c00551 Unchecked 10
33488970 10.1021/acsmedchemlett.0c00551 Human immunodeficiency virus 1 3
33488970 10.1021/acsmedchemlett.0c00551 Mitochondrial inner membrane m-AAA protease component AFG3L2 1
33488970 10.1021/acsmedchemlett.0c00551 NmrA-like family domain-containing protein 1 1
33488970 10.1021/acsmedchemlett.0c00551 Protein farnesyltransferase subunit beta 1
33488970 10.1021/acsmedchemlett.0c00551 Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alpha 1

Data from ChEMBL 36 via Core Engine