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Compound Detail

CHEMBL3806115

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Nc1cccc(-c2cccc(-c3c(-c4ccc(O)cc4)n[nH]c3N)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3806115
Phase Preclinical
Structure Type MOL
InChI Key BUIBXSQEEVVBFQ-UHFFFAOYSA-N
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

342.4
MW (Da)
4.28
ALogP
4
HBA
4
HBD
101.0
PSA (Ų)
0.42
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H18N4O
MW 342.40
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -0.39

Activity Summary

Kd 7 meas. best 7.82
IC50 2 meas. best 4.95

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mycocyclosin synthase
CHEMBL1681615
 Kd 7.82 6.975 15.0 2
Unchecked
CHEMBL612545
 Kd 6.35 5.1525 443.0 4
Cytochrome P450 3A4
CHEMBL340
 IC50 4.95 4.95 11300.0 1
Steroid C26-monooxygenase
CHEMBL5629
 Kd 4.74 4.74 18400.0 1
ADMET
CHEMBL612558
 IC50 4.67 4.67 21400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mycocyclosin synthase Kd = 15.0 nM 7.82 Binding affinity to Mycobacterium tuberculosis His6-tagged CYP121 expressed in E... 27002486
Unchecked Kd = 443.0 nM 6.35 Binding affinity to Mycobacterium tuberculosis N-terminal His6-tagged CYP142 exp... 27002486
Mycocyclosin synthase Kd = 740.0 nM 6.13 Binding affinity to Mycobacterium tuberculosis His6-tagged CYP121 expressed in E... 27002486
Unchecked Kd = 860.0 nM 6.07 Binding affinity to Mycobacterium tuberculosis N-terminal His6-tagged CYP124 exp... 27002486
Cytochrome P450 3A4 IC50 = 11300.0 nM 4.95 Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate by L... 27002486
Steroid C26-monooxygenase Kd = 18400.0 nM 4.74 Binding affinity to Mycobacterium tuberculosis N-terminal His6-tagged CYP125 exp... 27002486
ADMET IC50 = 21400.0 nM 4.67 Inhibition of CYP1A1/CYP1A2 in human liver microsomes using ethoxyresorufin as s... 27002486
Unchecked Kd = 26500.0 nM 4.58 Binding affinity to Mycobacterium tuberculosis N-terminal His6-tagged CYP126 exp... 27002486
Unchecked Kd = 248000.0 nM 3.61 Binding affinity to Mycobacterium tuberculosis N-terminal His6-tagged truncated ... 27002486

Literature References

PubMed DOI Target Context # Activities
27002486 10.1021/acs.jmedchem.6b00007 Unchecked 4
27002486 10.1021/acs.jmedchem.6b00007 Mycocyclosin synthase 2
27002486 10.1021/acs.jmedchem.6b00007 ADMET 2
27002486 10.1021/acs.jmedchem.6b00007 Steroid C26-monooxygenase 1
27002486 10.1021/acs.jmedchem.6b00007 Cytochrome P450 2C9 1
27002486 10.1021/acs.jmedchem.6b00007 Cytochrome P450 2C19 1
27002486 10.1021/acs.jmedchem.6b00007 Cytochrome P450 2D6 1
27002486 10.1021/acs.jmedchem.6b00007 Cytochrome P450 3A4 1
27002486 10.1021/acs.jmedchem.6b00007 Mycobacterium tuberculosis 1

Data from ChEMBL 36 via Core Engine