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Compound Detail

CHEMBL3629671

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CC(C)Oc1ccc(C(=O)Cn2ccnc2)cc1-n1c(CN2CCN(C(=O)COc3ccc(Cl)cc3)CC2)nc2ccccc2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3629671
Phase Preclinical
Structure Type MOL
InChI Key PSPXJPWGVFNGQI-UHFFFAOYSA-N
9
Targets
10
Activities
1
Assay Types
1
PK Parameters
13
Publications
0
Known Names

Molecular Properties

655.2
MW (Da)
4.63
ALogP
10
HBA
0
HBD
111.8
PSA (Ų)
0.19
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H35ClN6O5
MW 655.16
Aromatic Rings 5
Heavy Atoms 47
NP-Likeness -1.60

Activity Summary

IC50 10 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SU-DHL-6
CHEMBL4296496
 IC50 9.0 9.0 1.0 1
SU-DHL-5
CHEMBL4523561
 IC50 9.0 9.0 1.0 1
Unchecked
CHEMBL612545
 IC50 9.0 8.76 1.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.52 8.52 3.0 1
SU-DHL10
CHEMBL4483268
 IC50 8.4 8.4 4.0 1
SU-DHL-16
CHEMBL4523559
 IC50 7.92 7.92 12.0 1
DOHH-2
CHEMBL2366181
 IC50 7.85 7.85 14.0 1
SU-DHL-2
CHEMBL4523560
 IC50 7.68 7.68 21.0 1
Cystine/glutamate transporter
CHEMBL1075149
 IC50 7.52 7.52 30.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 1.308 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1.0 nM 9.0 Anticancer activity against human OCI-Ly8 cells assessed as reduction in cell vi... 36332549
SU-DHL-5 IC50 = 1.0 nM 9.0 Anticancer activity against human SU-DHL-5 cells assessed as reduction in cell v... 36332549
SU-DHL-6 IC50 = 1.0 nM 9.0 Anticancer activity against human SU-DHL-6 cells assessed as reduction in cell v... 36332549
NON-PROTEIN TARGET IC50 = 3.0 nM 8.52 Growth inhibition of human RAS-G12V overexpressing BJeLR cells after 48 hrs by a... 26231156
Unchecked IC50 = 3.0 nM 8.52 Anticancer activity against human BJeLR cells assessed as reduction in cell viab... 36332549
SU-DHL10 IC50 = 4.0 nM 8.4 Anticancer activity against human SU-DHL-10 cells assessed as reduction in cell ... 36332549
SU-DHL-16 IC50 = 12.0 nM 7.92 Anticancer activity against human SU-DHL-16 cells assessed as reduction in cell ... 36332549
DOHH-2 IC50 = 14.0 nM 7.85 Anticancer activity against human DOHH-2 cells assessed as reduction in cell via... 36332549
SU-DHL-2 IC50 = 21.0 nM 7.68 Anticancer activity against human SUDHL2 cells assessed as reduction in cell via... 36332549
Cystine/glutamate transporter IC50 = 30.0 nM 7.52 Inhibition of Xct in human CCF-STTG1 cells assessed as glutamate release after 2... 26231156

Literature References

PubMed DOI Target Context # Activities
26231156 10.1016/j.bmcl.2015.07.018 ADMET 5
26231156 10.1016/j.bmcl.2015.07.018 NON-PROTEIN TARGET 3
36332549 10.1016/j.ejmech.2022.114861 Unchecked 2
26231156 10.1016/j.bmcl.2015.07.018 Cystine/glutamate transporter 1
26231156 10.1016/j.bmcl.2015.07.018 Liver 1
26231156 10.1016/j.bmcl.2015.07.018 Plasma 1
36332549 10.1016/j.ejmech.2022.114861 DOHH-2 1
36332549 10.1016/j.ejmech.2022.114861 SU-DHL-5 1
36332549 10.1016/j.ejmech.2022.114861 SU-DHL-6 1
36332549 10.1016/j.ejmech.2022.114861 SU-DHL10 1
36332549 10.1016/j.ejmech.2022.114861 SU-DHL-16 1
36332549 10.1016/j.ejmech.2022.114861 SU-DHL-2 1
37643353 10.1021/acs.jnatprod.3c00186 OVCAR-3 1

Data from ChEMBL 36 via Core Engine