Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4125752

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Cn1cc(-c2ccc(-c3ccc(C4=NC5(CC5)C(=O)N4C[C@@H]4CCN(C(=O)C5CC5)C4)cc3)cc2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4125752
Phase Preclinical
Structure Type MOL
InChI Key VXNJFKPHXOAQEY-HXUWFJFHSA-N
19
Targets
26
Activities
2
Assay Types
5
PK Parameters
20
Publications
0
Known Names

Molecular Properties

493.6
MW (Da)
4.13
ALogP
5
HBA
0
HBD
70.8
PSA (Ų)
0.52
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H31N5O2
MW 493.61
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -1.18

Activity Summary

EC50 23 meas. best 7.89
IC50 3 meas. best 7.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780
CHEMBL614004
 EC50 7.89 7.89 13.0 1
A549
CHEMBL392
 EC50 7.7 7.7 20.0 1
PC-3M
CHEMBL4296484
 EC50 7.6 7.6 25.0 1
MDA-MB-468
CHEMBL614335
 EC50 7.58 7.58 26.0 1
Fatty acid synthase
CHEMBL4158
 IC50 7.55 7.41 28.0 2
NCI-H460
CHEMBL396
 EC50 7.44 7.44 36.0 1
OCI-Ly1
CHEMBL4296480
 EC50 7.26 6.215 55.0 2
MV4-11
CHEMBL613835
 EC50 7.23 7.23 59.0 1
LNCaP
CHEMBL612518
 EC50 7.18 7.18 66.0 1
K562
CHEMBL385
 EC50 6.96 5.995 110.0 2
HL-60
CHEMBL383
 EC50 6.92 6.06 120.0 2
Unchecked
CHEMBL612545
 EC50 6.77 6.01 170.0 3
U2932
CHEMBL4296507
 EC50 6.72 6.12 190.0 2
NCI-H929
CHEMBL4296391
 EC50 5.43 5.43 3720.0 1
HT-29
CHEMBL384
 EC50 5.1 5.1 7940.0 1
Cytochrome P450 2C9
CHEMBL3397
 IC50 5.1 5.1 7900.0 1
LP-1
CHEMBL2366066
 EC50 5.0 5.0 10000.0 1
BT-20
CHEMBL613870
 EC50 5.0 5.0 10000.0 1
U-266
CHEMBL2366315
 EC50 5.0 5.0 10000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 11100.0 ng.hr.mL-1 Mus musculus
Cmax 4112.56 nM Mus musculus
F 60.6 % Mus musculus
T1/2 2.5 hr Mus musculus
Tmax 2.0 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780 EC50 = 13.0 nM 7.89 Antiproliferative activity against human A2780 cells in culture medium with 10% ... 29779975
A549 EC50 = 20.0 nM 7.7 Antiproliferative activity against human A549 cells in culture medium with 10% l... 29779975
PC-3M EC50 = 25.0 nM 7.6 Antiproliferative activity against human PC3M cells in culture medium with 10% l... 29779975
MDA-MB-468 EC50 = 26.0 nM 7.58 Antiproliferative activity against human MDA-MB-468 cells in culture medium with... 29779975
Fatty acid synthase IC50 = 28.0 nM 7.55 Inhibition of human full length FASN using [3H]-acetyl-CoA/malonyl-CoA as substr... 29779975
NCI-H460 EC50 = 36.0 nM 7.44 Antiproliferative activity against human NCI-H460 cells in culture medium with 1... 29779975
Fatty acid synthase IC50 = 54.0 nM 7.27 Inhibition of human FASN KR-domain after 20 mins in presence of NADPH 29779975
OCI-Ly1 EC50 = 55.0 nM 7.26 Antiproliferative activity against human OCI-LY1 cells in culture medium with 10... 29779975
MV4-11 EC50 = 59.0 nM 7.23 Antiproliferative activity against human MV4-11 cells in culture medium with 10%... 29779975
LNCaP EC50 = 66.0 nM 7.18 Antiproliferative activity against human LNCAP cells in culture medium with 10% ... 29779975
K562 EC50 = 110.0 nM 6.96 Antiproliferative activity against human K562 cells in culture medium with 10% l... 29779975
HL-60 EC50 = 120.0 nM 6.92 Antiproliferative activity against human HL60 cells in culture medium with 10% l... 29779975
Unchecked EC50 = 170.0 nM 6.77 Antiproliferative activity against human MM1R cells in culture medium with 10% l... 29779975
U2932 EC50 = 190.0 nM 6.72 Antiproliferative activity against human U2932 cells in culture medium with 10% ... 29779975
Unchecked EC50 = 590.0 nM 6.23 Antiproliferative activity against human LL cells in culture medium with 10% lip... 29779975
U2932 EC50 = 3020.0 nM 5.52 Antiproliferative activity against human U2932 cells in culture medium with 10% ... 29779975
NCI-H929 EC50 = 3720.0 nM 5.43 Antiproliferative activity against human NCI-H929 cells in culture medium with 1... 29779975
HL-60 EC50 = 6310.0 nM 5.2 Antiproliferative activity against human HL60 cells in culture medium with 10% l... 29779975
OCI-Ly1 EC50 = 6760.0 nM 5.17 Antiproliferative activity against human OCI-LY1 cells in culture medium with 10... 29779975
HT-29 EC50 = 7940.0 nM 5.1 Antiproliferative activity against human HT-29 cells in culture medium with 10% ... 29779975

Literature References

PubMed DOI Target Context # Activities
29779975 10.1016/j.bmcl.2018.05.014 Mus musculus 8
29779975 10.1016/j.bmcl.2018.05.014 ADMET 5
29779975 10.1016/j.bmcl.2018.05.014 Unchecked 4
29779975 10.1016/j.bmcl.2018.05.014 OCI-Ly1 2
29779975 10.1016/j.bmcl.2018.05.014 LP-1 2
29779975 10.1016/j.bmcl.2018.05.014 MDA-MB-468 2
29779975 10.1016/j.bmcl.2018.05.014 Fatty acid synthase 2
29779975 10.1016/j.bmcl.2018.05.014 A2780 2
29779975 10.1016/j.bmcl.2018.05.014 PC-3M 2
29779975 10.1016/j.bmcl.2018.05.014 LNCaP 2
29779975 10.1016/j.bmcl.2018.05.014 K562 2
29779975 10.1016/j.bmcl.2018.05.014 A549 2
29779975 10.1016/j.bmcl.2018.05.014 HL-60 2
29779975 10.1016/j.bmcl.2018.05.014 U2932 2
29779975 10.1016/j.bmcl.2018.05.014 U-266 2
29779975 10.1016/j.bmcl.2018.05.014 NCI-H929 2
29779975 10.1016/j.bmcl.2018.05.014 MV4-11 2
29779975 10.1016/j.bmcl.2018.05.014 NCI-H460 2
29779975 10.1016/j.bmcl.2018.05.014 BT-20 2
29779975 10.1016/j.bmcl.2018.05.014 HT-29 2

Data from ChEMBL 36 via Core Engine