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

CHEMBL5180080

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
Cc1ccnc(N2C(=O)CS[C@@H]2c2cccc(C(=O)NCCCCn3cccn3)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5180080
Phase Preclinical
Structure Type MOL
InChI Key CPZPCICKSNXNHQ-HSZRJFAPSA-N
10
Targets
15
Activities
1
Assay Types
15
PK Parameters
15
Publications
0
Known Names

Molecular Properties

435.6
MW (Da)
3.58
ALogP
6
HBA
1
HBD
80.1
PSA (Ų)
0.55
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H25N5O2S
MW 435.55
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.98

Activity Summary

IC50 15 meas. best 7.83

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MG-63
CHEMBL614347
 IC50 7.83 7.83 14.9 2
HL-60
CHEMBL383
 IC50 7.72 7.72 19.0 1
SW1353
CHEMBL614944
 IC50 7.7 7.7 19.9 1
HOS-TE85
CHEMBL614038
 IC50 7.66 7.5675 21.9 4
U2OS
CHEMBL615023
 IC50 7.58 7.58 26.5 1
SAOS-2
CHEMBL614894
 IC50 7.57 7.57 26.8 1
K562
CHEMBL385
 IC50 7.55 7.55 28.1 1
143B
CHEMBL614508
 IC50 7.53 7.53 29.5 1
HOS
CHEMBL614736
 IC50 7.29 7.29 50.9 1
SJSA-1
CHEMBL2366298
 IC50 7.21 7.21 62.2 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 3230.0 ng.hr.mL-1 Mus musculus
AUC 8406.0 ng.hr.mL-1 Mus musculus
CL 66.9 mL.min-1.kg-1 Mus musculus
CL 128.7 mL.min-1.g-1 Homo sapiens
CL 392.0 mL.min-1.g-1 Mus musculus
Cmax 47089.89 nM Mus musculus
F 52.1 % Mus musculus
F 0.36 % Mus musculus
F 13.2 % Homo sapiens
F 10.2 % Mus musculus
T1/2 0.641 hr Mus musculus
T1/2 0.061 hr Mus musculus
T1/2 0.39 hr Mus musculus
T1/2 0.2717 hr Homo sapiens
T1/2 0.08933 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MG-63 IC50 = 14.9 nM 7.83 Antiproliferative activity against human MG-63 cells assessed as cell growth inh... 34861640
MG-63 IC50 = 14.9 nM 7.83 Antiproliferative activity against human MG-63 cells with increase MYOF expressi... 34861640
HL-60 IC50 = 19.0 nM 7.72 Antiproliferative activity against human HL-60 cells with low MYOF expression as... 34861640
SW1353 IC50 = 19.9 nM 7.7 Antiproliferative activity against human SW1353 cells assessed as cell growth in... 34861640
HOS-TE85 IC50 = 21.9 nM 7.66 Antiproliferative activity against human MNNG/HOS cells assessed as cell growth ... 34861640
HOS-TE85 IC50 = 22.0 nM 7.66 Antiproliferative activity against human MNNG/HOS cells assessed as inhibition o... 38232462
U2OS IC50 = 26.5 nM 7.58 Antiproliferative activity against human U2OS cells assessed as cell growth inhi... 34861640
SAOS-2 IC50 = 26.8 nM 7.57 Antiproliferative activity against human SAOS-2 cells assessed as growth inhibit... 34861640
K562 IC50 = 28.1 nM 7.55 Antiproliferative activity against human K562 cells with low MYOF expression ass... 34861640
143B IC50 = 29.5 nM 7.53 Antiproliferative activity against human 143B cells assessed as cell growth inhi... 34861640
HOS-TE85 IC50 = 31.6 nM 7.5 Antiproliferative activity against human MNNG/HOS cells with increase MYOF expre... 34861640
HOS-TE85 IC50 = 35.23 nM 7.45 Antiproliferative activity against human MNNG/HOS cells with low MYOF expression... 34861640
HOS IC50 = 50.88 nM 7.29 Antiproliferative activity against human HOS cells assessed as cell growth inhib... 34861640
SJSA-1 IC50 = 62.2 nM 7.21 Antiproliferative activity against human SJSA-1 cells assessed as cell growth in... 34861640
SJSA-1 IC50 = 62.2 nM 7.21 Antiproliferative activity against human SJSA-1 cells with increase MYOF express... 34861640

Literature References

PubMed DOI Target Context # Activities
34861640 10.1016/j.ejmech.2021.114010 ADMET 22
34861640 10.1016/j.ejmech.2021.114010 HOS-TE85 10
38232462 10.1016/j.ejmech.2023.116082 ADMET 6
34861640 10.1016/j.ejmech.2021.114010 SJSA-1 2
34861640 10.1016/j.ejmech.2021.114010 MG-63 2
34861640 10.1016/j.ejmech.2021.114010 U2OS 1
34861640 10.1016/j.ejmech.2021.114010 143B 1
34861640 10.1016/j.ejmech.2021.114010 SW1353 1
34861640 10.1016/j.ejmech.2021.114010 HOS 1
34861640 10.1016/j.ejmech.2021.114010 SAOS-2 1
34861640 10.1016/j.ejmech.2021.114010 Unchecked 1
34861640 10.1016/j.ejmech.2021.114010 GES1 1
34861640 10.1016/j.ejmech.2021.114010 K562 1
34861640 10.1016/j.ejmech.2021.114010 HL-60 1
38232462 10.1016/j.ejmech.2023.116082 HOS-TE85 1

Data from ChEMBL 36 via Core Engine