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

CHEMBL5172233

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
Cc1oc2ccc(O)c(CN3CCCCCC3)c2c1C(=O)Nc1ccc(C(F)(F)F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5172233
Phase Preclinical
Structure Type MOL
InChI Key CCAKHVBCBLIIEV-UHFFFAOYSA-N
8
Targets
13
Activities
1
Assay Types
2
PK Parameters
9
Publications
0
Known Names

Molecular Properties

446.5
MW (Da)
6.09
ALogP
4
HBA
2
HBD
65.7
PSA (Ų)
0.51
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H25F3N2O3
MW 446.47
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.14

Activity Summary

IC50 13 meas. best 5.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L-363
CHEMBL2366267
 IC50 5.47 5.47 3400.0 1
Unchecked
CHEMBL612545
 IC50 5.38 5.2717 4130.0 6
NCI-H929
CHEMBL4296391
 IC50 5.31 5.31 4890.0 1
KMS-12-PE
CHEMBL2366257
 IC50 5.28 5.28 5300.0 1
AMO1
CHEMBL4523558
 IC50 5.23 5.23 5920.0 1
CA46
CHEMBL612566
 IC50 5.04 5.04 9200.0 1
Fibroblast
CHEMBL5314315
 IC50 4.71 4.71 19550.0 1
HEK-293T
CHEMBL3706568
 IC50 4.47 4.47 34000.0 1

Pharmacokinetic Data

Parameter Value Units Species
Ka 1.06 10^5/M Not specified
Ka 7.14 10^5/M Not specified

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L-363 IC50 = 3400.0 nM 5.47 Cytotoxicity against human L-363 cells assessed as inhibition of cell viability ... 33355454
Unchecked IC50 = 4130.0 nM 5.38 Cytotoxicity against human KMM-1 cells assessed as inhibition of cell viability ... 33355454
Unchecked IC50 = 4800.0 nM 5.32 Cytotoxicity against human Karpas-417 cells assessed as inhibition of cell viabi... 33355454
NCI-H929 IC50 = 4890.0 nM 5.31 Cytotoxicity against human NCI-H929 cells assessed as inhibition of cell viabili... 33355454
Unchecked IC50 = 5060.0 nM 5.3 Cytotoxicity against human KMS-27 cells assessed as inhibition of cell viability... 33355454
KMS-12-PE IC50 = 5300.0 nM 5.28 Cytotoxicity against human KMS-12-PE cells assessed as inhibition of cell viabil... 33355454
Unchecked IC50 = 5750.0 nM 5.24 Cytotoxicity against human ARD cells assessed as inhibition of cell viability in... 33355454
AMO1 IC50 = 5920.0 nM 5.23 Cytotoxicity against human AMO1 cells assessed as inhibition of cell viability i... 33355454
Unchecked IC50 = 6350.0 nM 5.2 Cytotoxicity against human JIM1 cells assessed as inhibition of cell viability i... 33355454
Unchecked IC50 = 6480.0 nM 5.19 Cytotoxicity against human OPM-1 cells assessed as inhibition of cell viability ... 33355454
CA46 IC50 = 9200.0 nM 5.04 Cytotoxicity against human CA46 cells assessed as inhibition of cell viability i... 33355454
Fibroblast IC50 = 19550.0 nM 4.71 Cytotoxicity against human Fibroblast cells assessed as inhibition of cell viabi... 33355454
HEK-293T IC50 = 34000.0 nM 4.47 Cytotoxicity against human HEK293T cells assessed as inhibition of cell viabilit... 33355454

Literature References

PubMed DOI Target Context # Activities
33355454 10.1021/acs.jmedchem.0c01145 Unchecked 6
33355454 10.1021/acs.jmedchem.0c01145 quadruplex DNA 3
33355454 10.1021/acs.jmedchem.0c01145 L-363 1
33355454 10.1021/acs.jmedchem.0c01145 KMS-12-PE 1
33355454 10.1021/acs.jmedchem.0c01145 AMO1 1
33355454 10.1021/acs.jmedchem.0c01145 NCI-H929 1
33355454 10.1021/acs.jmedchem.0c01145 CA46 1
33355454 10.1021/acs.jmedchem.0c01145 HEK-293T 1
33355454 10.1021/acs.jmedchem.0c01145 Fibroblast 1

Data from ChEMBL 36 via Core Engine