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Compound Detail

CHEMBL5427668

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C=C(C=O)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6nccnc6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5427668
Phase Preclinical
Structure Type MOL
InChI Key UFZTYVFZKSVUBS-JOQCCHAVSA-N
9
Targets
10
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

504.7
MW (Da)
6.41
ALogP
4
HBA
1
HBD
80.2
PSA (Ų)
0.38
QED
2
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H44N2O3
MW 504.72
Aromatic Rings 1
Heavy Atoms 37
NP-Likeness 2.80

Activity Summary

IC50 10 meas. best 6.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 6.17 6.17 670.0 1
Unchecked
CHEMBL612545
 IC50 6.07 5.875 860.0 2
MRC5
CHEMBL614181
 IC50 5.75 5.75 1800.0 1
HCT-116
CHEMBL394
 IC50 5.7 5.7 2000.0 1
CEM-DNR
CHEMBL614547
 IC50 5.68 5.68 2100.0 1
K562
CHEMBL385
 IC50 5.64 5.64 2300.0 1
U2OS
CHEMBL615023
 IC50 5.57 5.57 2700.0 1
BJ
CHEMBL614358
 IC50 5.52 5.52 3000.0 1
A549
CHEMBL392
 IC50 5.41 5.41 3900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 670.0 nM 6.17 Cytotoxicity against human CCRF-CEM cells assessed as reduction in cell viabilit... 36174412
Unchecked IC50 = 860.0 nM 6.07 Cytotoxicity against human K562-Tax cells assessed as reduction in cell viabilit... 36174412
MRC5 IC50 = 1800.0 nM 5.75 Cytotoxicity against human MRC5 cells assessed as reduction in cell viability in... 36174412
HCT-116 IC50 = 2000.0 nM 5.7 Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... 36174412
CEM-DNR IC50 = 2100.0 nM 5.68 Cytotoxicity against human CEM-DNR cells assessed as reduction in cell viability... 36174412
Unchecked IC50 = 2100.0 nM 5.68 Cytotoxicity against human HCT116-p53-null cells assessed as reduction in cell v... 36174412
K562 IC50 = 2300.0 nM 5.64 Cytotoxicity against human K562 cells assessed as reduction in cell viability in... 36174412
U2OS IC50 = 2700.0 nM 5.57 Cytotoxicity against human U2OS cells assessed as reduction in cell viability in... 36174412
BJ IC50 = 3000.0 nM 5.52 Cytotoxicity against human BJ cells assessed as reduction in cell viability incu... 36174412
A549 IC50 = 3900.0 nM 5.41 Cytotoxicity against human A549 cells assessed as reduction in cell viability in... 36174412

Literature References

PubMed DOI Target Context # Activities
36174412 10.1016/j.ejmech.2022.114777 CCRF-CEM 15
36174412 10.1016/j.ejmech.2022.114777 ADMET 12
36174412 10.1016/j.ejmech.2022.114777 Unchecked 4
36174412 10.1016/j.ejmech.2022.114777 No relevant target 4
36174412 10.1016/j.ejmech.2022.114777 HCT-116 2
36174412 10.1016/j.ejmech.2022.114777 CEM-DNR 1
36174412 10.1016/j.ejmech.2022.114777 K562 1
36174412 10.1016/j.ejmech.2022.114777 A549 1
36174412 10.1016/j.ejmech.2022.114777 U2OS 1
36174412 10.1016/j.ejmech.2022.114777 BJ 1
36174412 10.1016/j.ejmech.2022.114777 MRC5 1
36174412 10.1016/j.ejmech.2022.114777 HeLa 1

Data from ChEMBL 36 via Core Engine