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Compound Detail

CHEMBL458934

CAMBOGIN
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CC(C)=CC[C@H]1C[C@@]23C[C@@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C(=O)C(C(=O)c4ccc(O)c(O)c4)=C2OC1(C)C)C3=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL458934
Name CAMBOGIN
Phase Preclinical
Structure Type MOL
InChI Key KXTNVBQRLRYVCO-LPSZMIQCSA-N
13
Targets
16
Activities
4
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

602.8
MW (Da)
8.59
ALogP
6
HBA
2
HBD
100.9
PSA (Ų)
0.10
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C38H50O6
MW 602.81
Aromatic Rings 1
Heavy Atoms 44
NP-Likeness 2.18

Activity Summary

IC50 12 meas. best 5.55
Kd 2 meas. best 5.96
EC50 1 meas. best 4.08
Ki 1 meas. best 5.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone acetyltransferase p300
CHEMBL3784
 Kd 5.96 5.595 1100.0 2
U-251
CHEMBL615022
 IC50 5.55 5.55 2800.0 1
Histone acetyltransferase p300
CHEMBL3784
 Ki 5.41 5.41 3900.0 1
MCF7
CHEMBL387
 IC50 5.32 5.155 4800.0 2
MDA-MB-231
CHEMBL400
 IC50 5.24 5.24 5700.0 1
HepG2
CHEMBL395
 IC50 5.14 5.14 7300.0 1
ADMET
CHEMBL612558
 IC50 5.03 5.03 9300.0 1
HEL
CHEMBL613888
 IC50 5.03 5.03 9240.0 1
Radical scavenging activity
CHEMBL613712
 IC50 4.88 4.88 13300.0 1
K562
CHEMBL385
 IC50 4.85 4.85 14100.0 1
HeLa
CHEMBL399
 IC50 4.78 4.78 16460.0 1
A549
CHEMBL392
 IC50 4.72 4.72 19210.0 1
RAW264.7
CHEMBL612557
 IC50 4.72 4.72 19200.0 1
No relevant target
CHEMBL2362975
 EC50 4.08 4.08 83300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone acetyltransferase p300 Kd = 1100.0 nM 5.96 Binding affinity to HAT p300 catalytic domain by fluorometric titration 19086895
U-251 IC50 = 2800.0 nM 5.55 Cytotoxicity against human U251MG cells assessed as reduction in cell viability ... 28729053
Histone acetyltransferase p300 Ki = 3900.0 nM 5.41 Inhibition of HAT p300 catalytic domain by equilibrium dialysis 19086895
MCF7 IC50 = 4800.0 nM 5.32 Cytotoxicity against human MCF7 cells by MTT assay 24960143
MDA-MB-231 IC50 = 5700.0 nM 5.24 Cytotoxicity against human MDA-MB-231 cells by MTT assay 24960143
Histone acetyltransferase p300 Kd = 5900.0 nM 5.23 Binding affinity to HAT p300 catalytic domain by isothermal titration calorimetr... 19086895
HepG2 IC50 = 7300.0 nM 5.14 Cytotoxicity against human HepG2 cells by MTT assay 24960143
ADMET IC50 = 9300.0 nM 5.03 Cytotoxicity against human HL7702 cells by MTT assay 24960143
HEL IC50 = 9240.0 nM 5.03 Antiproliferative activity against HEL cells after 72 hrs by MTT assay 30500683
MCF7 IC50 = 10240.0 nM 4.99 Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay 30500683
Radical scavenging activity IC50 = 13300.0 nM 4.88 Antioxidant activity assessed as DPPH radical scavenging activity 12608850
K562 IC50 = 14100.0 nM 4.85 Antiproliferative activity against human K562 cells after 72 hrs by MTT assay 30500683
HeLa IC50 = 16460.0 nM 4.78 Antiproliferative activity against human HeLa cells after 72 hrs by MTT assay 30500683
RAW264.7 IC50 = 19200.0 nM 4.72 Anti-inflammatory activity in mouse RAW264.7 cells assessed as inhibition of IFN... 24960143
A549 IC50 = 19210.0 nM 4.72 Antiproliferative activity against human A549 cells after 72 hrs by MTT assay 30500683
No relevant target EC50 = 83300.0 nM 4.08 Antioxidant activity assessed as H2O2 scavenging activity after 15 mins 25625705

Literature References

PubMed DOI Target Context # Activities
25740159 10.1016/j.bmcl.2015.02.013 No relevant target 8
20594858 10.1016/j.bmc.2010.06.014 Unchecked 7
25625705 10.1021/np5007873 No relevant target 5
19086895 10.1021/jm800657z Histone acetyltransferase p300 5
12608850 10.1021/np020372g Unchecked 4
12608850 10.1021/np020372g Raji 4
20058933 10.1021/np9004147 ADMET 2
22871217 10.1021/np3003639 BXPC-3 1
22871217 10.1021/np3003639 AGS 1
22871217 10.1021/np3003639 HepG2 1
30500683 10.1016/j.ejmech.2018.11.046 A549 1
22871217 10.1021/np3003639 MDA-MB-231 1
22871217 10.1021/np3003639 MCF7 1
22871217 10.1021/np3003639 A549 1
22871217 10.1021/np3003639 PANC-1 1
22871217 10.1021/np3003639 NCI-H2126 1
22871217 10.1021/np3003639 NON-PROTEIN TARGET 1
20058933 10.1021/np9004147 HT-29 1
20058933 10.1021/np9004147 HCT-116 1
12608850 10.1021/np020372g Radical scavenging activity 1

Data from ChEMBL 36 via Core Engine