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Compound Detail

CHEMBL250785

CINOBUFAGIN
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CC(=O)O[C@H]1[C@H]2O[C@]23[C@@H]2CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]2CC[C@]3(C)[C@H]1c1ccc(=O)oc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL250785
Name CINOBUFAGIN
Phase Preclinical
Structure Type MOL
InChI Key SCULJPGYOQQXTK-OLRINKBESA-N
15
Targets
20
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

442.6
MW (Da)
3.80
ALogP
6
HBA
1
HBD
89.3
PSA (Ų)
0.55
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C26H34O6
MW 442.55
Aromatic Rings 1
Heavy Atoms 32
NP-Likeness 2.99

Activity Summary

IC50 20 meas. best 7.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ADMET
CHEMBL612558
 IC50 7.31 7.31 49.0 1
Bel-7402
CHEMBL614279
 IC50 7.0 7.0 100.0 1
RKO
CHEMBL614879
 IC50 6.74 6.74 182.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.51 6.46 310.0 2
SW-620
CHEMBL612262
 IC50 6.44 6.44 364.0 1
HeLa
CHEMBL399
 IC50 6.12 6.12 760.0 1
HCT-116
CHEMBL394
 IC50 6.11 6.11 782.0 1
HepG2
CHEMBL395
 IC50 5.77 5.485 1706.0 4
A549
CHEMBL392
 IC50 5.64 5.415 2300.0 2
NCI-H460
CHEMBL396
 IC50 5.64 5.64 2300.0 1
NCI-H1299
CHEMBL612255
 IC50 5.64 5.64 2300.0 1
Calu-3
CHEMBL614534
 IC50 5.64 5.64 2300.0 1
SK-MES-1
CHEMBL614923
 IC50 5.64 5.64 2300.0 1
BGC-823
CHEMBL614526
 IC50 5.07 5.07 8500.0 1
BEAS-2B
CHEMBL4296403
 IC50 4.65 4.65 22300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ADMET IC50 = 49.0 nM 7.31 Cytotoxicity against human Bel7402 cells assessed as againsthibition of cell gro... 21205911
Bel-7402 IC50 = 100.0 nM 7.0 Cytotoxicity against human Bel7402 cells by MTT assay 18558746
RKO IC50 = 182.0 nM 6.74 Cytotoxicity against human RKO cells assessed as inhibition of cell proliferatio... 38142509
NON-PROTEIN TARGET IC50 = 310.0 nM 6.51 Cytotoxicity against human CNE1 cells assessed as growth inhibition after 48 hrs... 23799775
SW-620 IC50 = 364.0 nM 6.44 Cytotoxicity against human SW620 cells assessed as inhibition of cell proliferat... 38142509
NON-PROTEIN TARGET IC50 = 390.0 nM 6.41 Cytotoxicity against human CNE2Z cells assessed as growth inhibition after 48 hr... 23799775
HeLa IC50 = 760.0 nM 6.12 Cytotoxicity against human HeLa cells 17911017
HCT-116 IC50 = 782.0 nM 6.11 Cytotoxicity against human HCT-116 cells assessed as inhibition of cell prolifer... 38142509
HepG2 IC50 = 1706.0 nM 5.77 Cytotoxicity against adriamycin-resistant human HepG2 cells assessed as growth i... 23799775
NCI-H460 IC50 = 2300.0 nM 5.64 Antiproliferative activity against human NCI-H460 cells assessed as reduction in... 32526552
Calu-3 IC50 = 2300.0 nM 5.64 Antiproliferative activity against human Calu-3 cells assessed as reduction in c... 32526552
SK-MES-1 IC50 = 2300.0 nM 5.64 Antiproliferative activity against human SK-MES-1 cells assessed as reduction in... 32526552
NCI-H1299 IC50 = 2300.0 nM 5.64 Antiproliferative activity against human NCI-H1299 cells assessed as reduction i... 32526552
A549 IC50 = 2300.0 nM 5.64 Antiproliferative activity against human A549 cells assessed as reduction in cel... 32526552
HepG2 IC50 = 2355.0 nM 5.63 Cytotoxicity against human HepG2 cells assessed as growth inhibition after 48 hr... 23799775
HepG2 IC50 = 5200.0 nM 5.28 Cytotoxicity against human HepG2 cells 17911017
HepG2 IC50 = 5500.0 nM 5.26 Cytotoxicity against human HepG2 cells after 24 hrs by MTT assay 24050254
A549 IC50 = 6500.0 nM 5.19 Cytotoxicity against human A549 cells after 24 hrs by MTT assay 24050254
BGC-823 IC50 = 8500.0 nM 5.07 Cytotoxicity against human BGC823 cells 17911017
BEAS-2B IC50 = 22300.0 nM 4.65 Cytotoxicity against human BEAS-2B assessed as reduction in cell viability incub... 32526552

Literature References

PubMed DOI Target Context # Activities
21205911 10.1124/dmd.110.036830 Liver microsome 37
21205911 10.1124/dmd.110.036830 ADMET 33
21205911 10.1124/dmd.110.036830 Cytochrome P450 3A4 6
12109909 10.1021/jm0102811 Monoclonal antibody (mAb) 4
12459012 10.1021/jm0202066 Unchecked 2
21205911 10.1124/dmd.110.036830 Liver 2
23799775 10.1021/jm400881m NON-PROTEIN TARGET 2
23799775 10.1021/jm400881m HepG2 2
15620253 10.1021/np049950e MH60 2
38142509 10.1016/j.ejmech.2023.116040 RKO 1
23062825 10.1016/j.bmc.2012.09.040 Acetylcholinesterase 1
23062825 10.1016/j.bmc.2012.09.040 Cholinesterase 1
23799775 10.1021/jm400881m CCRF S-180 1
23799775 10.1021/jm400881m H22 1
11575946 10.1021/np0101088 MH60 1
11575946 10.1021/np0101088 HL-60 1
11575946 10.1021/np0101088 KB 1
24050254 10.1021/np400174f ADMET 1
17911017 10.1016/j.bmcl.2007.09.065 BGC-823 1
17911017 10.1016/j.bmcl.2007.09.065 HeLa 1

Data from ChEMBL 36 via Core Engine