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Compound Detail

CHEMBL3921224

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CC1(C)CC[C@]23CC[C@]4(C)[C@H](CC[C@@H]5[C@@]6(C)CC(N)[C@H](O)C(C)(C)[C@@H]6CC[C@]54C)[C@H]2[C@H]1OC3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3921224
Phase Preclinical
Structure Type MOL
InChI Key TZIOAPARLIRVGU-ZNTBNTOLSA-N
1
Targets
10
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

457.7
MW (Da)
6.17
ALogP
3
HBA
2
HBD
55.5
PSA (Ų)
0.46
QED
1
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H51NO2
MW 457.74
Aromatic Rings 0
Heavy Atoms 33
NP-Likeness 2.93

Activity Summary

IC50 10 meas. best 5.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.41 5.273 3900.0 10

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 3900.0 nM 5.41 Cytotoxicity against human K562-TAX cells after 72 hrs by MTS assay 27236068
NON-PROTEIN TARGET IC50 = 4500.0 nM 5.35 Cytotoxicity against human K562 cells after 72 hrs by MTS assay 27236068
NON-PROTEIN TARGET IC50 = 4600.0 nM 5.34 Cytotoxicity against human CCRF-CEM cells after 72 hrs by MTS assay 27236068
NON-PROTEIN TARGET IC50 = 4800.0 nM 5.32 Cytotoxicity against p53 deficient human HCT116 cells after 72 hrs by MTS assay 27236068
NON-PROTEIN TARGET IC50 = 4900.0 nM 5.31 Cytotoxicity against human HCT116 cells after 72 hrs by MTS assay 27236068
NON-PROTEIN TARGET IC50 = 5900.0 nM 5.23 Cytotoxicity against human CEM/DNR cells after 72 hrs by MTS assay 27236068
NON-PROTEIN TARGET IC50 = 6200.0 nM 5.21 Cytotoxicity against human A549 cells after 72 hrs by MTS assay 27236068
NON-PROTEIN TARGET IC50 = 6200.0 nM 5.21 Cytotoxicity against human U2OS cells after 72 hrs by MTS assay 27236068
NON-PROTEIN TARGET IC50 = 6300.0 nM 5.2 Cytotoxicity against human MRC5 cells after 72 hrs by MTS assay 27236068
NON-PROTEIN TARGET IC50 = 7100.0 nM 5.15 Cytotoxicity against human BJ cells after 72 hrs by MTS assay 27236068

Literature References

PubMed DOI Target Context # Activities
27236068 10.1016/j.ejmech.2016.05.029 NON-PROTEIN TARGET 10
27236068 10.1016/j.ejmech.2016.05.029 Molecular identity unknown 8
27236068 10.1016/j.ejmech.2016.05.029 CCRF-CEM 6
27236068 10.1016/j.ejmech.2016.05.029 ADMET 2

Data from ChEMBL 36 via Core Engine