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Compound Detail

CHEMBL4557940

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O=C(O)CCCCCCCNn1nnc2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4557940
Phase Preclinical
Structure Type MOL
InChI Key XRQULSHHDALTQA-UHFFFAOYSA-N
6
Targets
29
Activities
2
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

276.3
MW (Da)
2.40
ALogP
5
HBA
2
HBD
80.0
PSA (Ų)
0.69
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H20N4O2
MW 276.34
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.66

Activity Summary

IC50 28 meas. best 6.7
Ki 1 meas. best 5.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 4Z1
CHEMBL4523375
 IC50 6.7 5.965 200.0 2
Cytochrome P450 4Z1
CHEMBL4523375
 Ki 5.66 5.66 2200.0 1
Cytochrome P450 4F8
CHEMBL4523270
 IC50 4.34 4.19 46000.0 2
Cytochrome P450 1A2
CHEMBL3356
 IC50 4.26 4.26 55000.0 1
Cytochrome P450 4F12
CHEMBL3509589
 IC50 4.24 4.24 57000.0 1
Cytochrome P450 2B6
CHEMBL4729
 IC50 4.21 4.21 62000.0 1
Cytochrome P450 2C8
CHEMBL3721
 IC50 4.08 4.08 84000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 4Z1 IC50 = 200.0 nM 6.7 Inhibition of CYP4Z1 (unknown origin) in human HepG2 cell membranes transduced w... 32302132
Cytochrome P450 4Z1 Ki = 2200.0 nM 5.66 Inhibition of CYP4Z1 (unknown origin) in human HepG2 cell membranes transduced w... 32302132
Cytochrome P450 4Z1 IC50 = 5900.0 nM 5.23 Inhibition of CYP4Z1 (unknown origin) in human HepG2 cell membranes transduced w... 32302132
Cytochrome P450 4F8 IC50 = 46000.0 nM 4.34 Inhibition of CYP4F8 (unknown origin) in human HepG2 cell membranes transduced w... 32302132
Cytochrome P450 1A2 IC50 = 55000.0 nM 4.26 Inhibition of CYP1A2 in human pooled liver microsomes using phenacetin as substr... 32302132
Cytochrome P450 4F12 IC50 = 57000.0 nM 4.24 Inhibition of recombinant human CYP4F12 expressed in baculovirus infected insect... 32302132
Cytochrome P450 2B6 IC50 = 62000.0 nM 4.21 Inhibition of CYP2B6 in human pooled liver microsomes using bupropion as substra... 32302132
Cytochrome P450 2C8 IC50 = 84000.0 nM 4.08 Inhibition of CYP2C8 in human pooled liver microsomes using amodiaquine as subst... 32302132
Cytochrome P450 4F8 IC50 = 91000.0 nM 4.04 Inhibition of CYP4F8 (unknown origin) in human HepG2 cell membranes transduced w... 32302132

Literature References

PubMed DOI Target Context # Activities
32302132 10.1021/acs.jmedchem.0c00101 Cytochrome P450 4Z1 30
32302132 10.1021/acs.jmedchem.0c00101 Unchecked 26
32302132 10.1021/acs.jmedchem.0c00101 Cytochrome P450 4F3 8
32302132 10.1021/acs.jmedchem.0c00101 Cytochrome P450 4A11 4
32302132 10.1021/acs.jmedchem.0c00101 Cytochrome P450 4F2 4
32302132 10.1021/acs.jmedchem.0c00101 Cytochrome P450 4F12 4
32302132 10.1021/acs.jmedchem.0c00101 Cytochrome P450 4F8 4
32302132 10.1021/acs.jmedchem.0c00101 Cytochrome P450 1A2 3
32302132 10.1021/acs.jmedchem.0c00101 Cytochrome P450 2B6 3
32302132 10.1021/acs.jmedchem.0c00101 Cytochrome P450 2C8 3
32302132 10.1021/acs.jmedchem.0c00101 Cytochrome P450 2C9 3
32302132 10.1021/acs.jmedchem.0c00101 Cytochrome P450 2C19 3
32302132 10.1021/acs.jmedchem.0c00101 Cytochrome P450 2D6 3
32302132 10.1021/acs.jmedchem.0c00101 Cytochrome P450 3A4/3A5 3
32302132 10.1021/acs.jmedchem.0c00101 HepG2 1
32302132 10.1021/acs.jmedchem.0c00101 T47D 1

Data from ChEMBL 36 via Core Engine