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Compound Detail

CHEMBL508049

LYNGBYABELLIN B
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CC(C)[C@@H]1NC(=O)CNC(=O)[C@@H]2CSC(=N2)[C@H](C(C)(C)O)OC(=O)C(C)(C)[C@H](CCCC(C)(Cl)Cl)OC(=O)c2csc1n2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL508049
Name LYNGBYABELLIN B
Phase Preclinical
Structure Type MOL
InChI Key XZRCVAJXDSWDNB-LWCVALJOSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

679.7
MW (Da)
4.20
ALogP
11
HBA
3
HBD
156.3
PSA (Ų)
0.30
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C28H40Cl2N4O7S2
MW 679.69
Aromatic Rings 1
Heavy Atoms 43
NP-Likeness 2.04

Activity Summary

IC50 4 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CA46
CHEMBL612566
 IC50 7.0 7.0 100.0 1
HeLa
CHEMBL399
 IC50 6.15 6.15 710.0 1
ADMET
CHEMBL612558
 IC50 6.0 6.0 1000.0 1
HT-29
CHEMBL384
 IC50 5.96 5.96 1100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CA46 IC50 = 100.0 nM 7.0 Antiproliferative activity against human CA46 cells after 24 hrs 12088429
HeLa IC50 = 710.0 nM 6.15 Cytotoxicity against human HeLa cells after 48 hrs by MTT assay 20704304
ADMET IC50 = 1000.0 nM 6.0 Antiproliferative activity against rat kangaroo PtK2 cells after 48 hrs 12088429
HT-29 IC50 = 1100.0 nM 5.96 Cytotoxicity against human HT-29 cells after 48 hrs by MTT assay 20704304

Literature References

PubMed DOI Target Context # Activities
12088429 10.1021/np0106283 Unchecked 7
12088429 10.1021/np0106283 CA46 3
11076574 10.1021/np000133y Candida albicans 2
11076573 10.1021/np000104n KB 1
11076573 10.1021/np000104n LoVo 1
11076574 10.1021/np000133y Artemia 1
11076574 10.1021/np000133y Pseudomonas aeruginosa 1
11076574 10.1021/np000133y Escherichia coli 1
11076574 10.1021/np000133y Salmonella enterica subsp. enterica 1
11076574 10.1021/np000133y Bacillus subtilis 1
11076574 10.1021/np000133y Staphylococcus aureus 1
12088429 10.1021/np0106283 ADMET 1
12088429 10.1021/np0106283 Tubulin 1
20704304 10.1021/np1004032 HT-29 1
20704304 10.1021/np1004032 HeLa 1

Data from ChEMBL 36 via Core Engine