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Compound Detail

CHEMBL4856107

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C=C(/C=C/c1ccc([N+](=O)[O-])cc1)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4856107
Phase Preclinical
Structure Type MOL
InChI Key JACKYDMJZWDBEU-FNFYQHNCSA-N
9
Targets
10
Activities
1
Assay Types
1
PK Parameters
10
Publications
0
Known Names

Molecular Properties

589.8
MW (Da)
8.69
ALogP
4
HBA
2
HBD
100.7
PSA (Ų)
0.20
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C37H51NO5
MW 589.82
Aromatic Rings 1
Heavy Atoms 43
NP-Likeness 2.10

Activity Summary

IC50 10 meas. best 5.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 5.44 5.44 3600.0 1
K562
CHEMBL385
 IC50 4.94 4.94 11500.0 1
A549
CHEMBL392
 IC50 4.84 4.84 14300.0 1
Unchecked
CHEMBL612545
 IC50 4.8 4.715 15700.0 2
HCT-116
CHEMBL394
 IC50 4.73 4.73 18600.0 1
MRC5
CHEMBL614181
 IC50 4.72 4.72 19200.0 1
U2OS
CHEMBL615023
 IC50 4.71 4.71 19500.0 1
CEM-DNR
CHEMBL614547
 IC50 4.64 4.64 22900.0 1
BJ
CHEMBL614358
 IC50 4.61 4.61 24300.0 1

Pharmacokinetic Data

Parameter Value Units Species
Fu 0.6812 - Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 3600.0 nM 5.44 Cytotoxicity against human CCRF-CEM cells assessed as reduction in cell viabilit... 34311159
K562 IC50 = 11500.0 nM 4.94 Cytotoxicity against human K562 cells assessed as reduction in cell viability me... 34311159
A549 IC50 = 14300.0 nM 4.84 Cytotoxicity against human A549 cells assessed as reduction in cell viability me... 34311159
Unchecked IC50 = 15700.0 nM 4.8 Cytotoxicity against human HCT116 p53-null cells assessed as reduction in cell v... 34311159
HCT-116 IC50 = 18600.0 nM 4.73 Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... 34311159
MRC5 IC50 = 19200.0 nM 4.72 Cytotoxicity against human MRC5 cells assessed as reduction in cell viability me... 34311159
U2OS IC50 = 19500.0 nM 4.71 Cytotoxicity against human U2OS cells assessed as reduction in cell viability me... 34311159
CEM-DNR IC50 = 22900.0 nM 4.64 Cytotoxicity against daunorubicin resistant human CEM-DNR cells assessed as redu... 34311159
Unchecked IC50 = 23400.0 nM 4.63 Cytotoxicity against paclitaxel resistant human K562-Tax cells assessed as reduc... 34311159
BJ IC50 = 24300.0 nM 4.61 Cytotoxicity against human BJ cells assessed as reduction in cell viability meas... 34311159

Literature References

PubMed DOI Target Context # Activities
34311159 10.1016/j.ejmech.2021.113706 CCRF-CEM 31
34311159 10.1016/j.ejmech.2021.113706 ADMET 15
34311159 10.1016/j.ejmech.2021.113706 Unchecked 2
34311159 10.1016/j.ejmech.2021.113706 CEM-DNR 1
34311159 10.1016/j.ejmech.2021.113706 HCT-116 1
34311159 10.1016/j.ejmech.2021.113706 K562 1
34311159 10.1016/j.ejmech.2021.113706 A549 1
34311159 10.1016/j.ejmech.2021.113706 U2OS 1
34311159 10.1016/j.ejmech.2021.113706 BJ 1
34311159 10.1016/j.ejmech.2021.113706 MRC5 1

Data from ChEMBL 36 via Core Engine