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

CHEMBL5186255

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
CCCCCCCCCCCCCCCCCCS[C@H]1C[C@@H](C(=O)NCC(c2ccccc2)c2ccccc2)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5186255
Phase Preclinical
Structure Type MOL
InChI Key BSNKNIYZZRYBPU-WZBYWPQQSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

777.2
MW (Da)
10.04
ALogP
5
HBA
3
HBD
90.5
PSA (Ų)
0.08
QED
2
Ro5 Violations
27
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C47H76N4O3S
MW 777.22
Aromatic Rings 2
Heavy Atoms 55
NP-Likeness -0.06

Activity Summary

EC50 5 meas. best 5.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
FaDu
CHEMBL612250
 EC50 5.27 5.27 5400.0 1
BT-474
CHEMBL614529
 EC50 4.97 4.97 10800.0 1
Hep 3B2
CHEMBL4296437
 EC50 4.91 4.91 12400.0 1
HCC1954
CHEMBL1075459
 EC50 4.76 4.76 17500.0 1
NALM-6
CHEMBL614187
 EC50 4.57 4.57 26900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
FaDu EC50 = 5400.0 nM 5.27 Antitumor activity against human FaDu cells assessed as cell growth inhibition 35604326
BT-474 EC50 = 10800.0 nM 4.97 Antitumor activity against human BT-474 cells assessed as cell growth inhibition 35604326
Hep 3B2 EC50 = 12400.0 nM 4.91 Antitumor activity against human Hep3B cells assessed as cell growth inhibition 35604326
HCC1954 EC50 = 17500.0 nM 4.76 Antitumor activity against human HCC1954 cells assessed as cell growth inhibitio... 35604326
NALM-6 EC50 = 26900.0 nM 4.57 Antitumor activity against human NALM-6 cells assessed as cell growth inhibition 35604326

Literature References

PubMed DOI Target Context # Activities
35604326 10.1021/acs.jmedchem.2c00123 Unchecked 2
35604326 10.1021/acs.jmedchem.2c00123 BT-474 1
35604326 10.1021/acs.jmedchem.2c00123 HCC1954 1
35604326 10.1021/acs.jmedchem.2c00123 Hep 3B2 1
35604326 10.1021/acs.jmedchem.2c00123 NALM-6 1
35604326 10.1021/acs.jmedchem.2c00123 FaDu 1

Data from ChEMBL 36 via Core Engine