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Compound Detail

CHEMBL1085717

BIS(PHENYLCARBAMATE)BETULIN
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C=C(C)[C@@H]1CC[C@]2(COC(=O)Nc3ccccc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)Nc6ccccc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1085717
Name BIS(PHENYLCARBAMATE)BETULIN
Phase Preclinical
Structure Type MOL
InChI Key KEWAGBWAMNXILC-INHZEBIQSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

681.0
MW (Da)
11.51
ALogP
4
HBA
2
HBD
76.7
PSA (Ų)
0.30
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C44H60N2O4
MW 680.97
Aromatic Rings 2
Heavy Atoms 50
NP-Likeness 1.77

Activity Summary

IC50 2 meas. best 4.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 4.16 4.16 69240.0 1
A2780
CHEMBL614004
 IC50 4.09 4.09 80620.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 69240.0 nM 4.16 Cytotoxicity against human HT-29 cells after 96 hrs by SRB assay 20451375
A2780 IC50 = 80620.0 nM 4.09 Cytotoxicity against human A2780 cells after 96 hrs by SRB assay 20451375

Literature References

PubMed DOI Target Context # Activities
20451375 10.1016/j.bmcl.2010.04.004 NON-PROTEIN TARGET 3
20451375 10.1016/j.bmcl.2010.04.004 8505C 1
20451375 10.1016/j.bmcl.2010.04.004 A-431 1
20451375 10.1016/j.bmcl.2010.04.004 A549 1
20451375 10.1016/j.bmcl.2010.04.004 A2780 1
20451375 10.1016/j.bmcl.2010.04.004 DLD-1 1
20451375 10.1016/j.bmcl.2010.04.004 FaDu 1
20451375 10.1016/j.bmcl.2010.04.004 HCT-8 1
20451375 10.1016/j.bmcl.2010.04.004 HCT-116 1
20451375 10.1016/j.bmcl.2010.04.004 HT-29 1
20451375 10.1016/j.bmcl.2010.04.004 MCF7 1
20451375 10.1016/j.bmcl.2010.04.004 SW480 1
20451375 10.1016/j.bmcl.2010.04.004 SW-1736 1

Data from ChEMBL 36 via Core Engine