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Quick search ChEMBL 36
Compound Detail

CHEMBL340160

ASCIDIDEMIN
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O=C1c2cccnc2-c2nccc3c2c1nc1ccccc13
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL340160
Name ASCIDIDEMIN
Phase Preclinical
Structure Type MOL
InChI Key BTAIBIXHXSXUFN-UHFFFAOYSA-N
20
Targets
24
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

283.3
MW (Da)
3.39
ALogP
4
HBA
0
HBD
55.7
PSA (Ų)
0.41
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C18H9N3O
MW 283.29
Aromatic Rings 4
Heavy Atoms 22
NP-Likeness 0.46

Activity Summary

IC50 24 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-15
CHEMBL612263
 IC50 8.22 8.22 6.0 1
PC-3
CHEMBL390
 IC50 8.1 8.1 8.0 1
CHO
CHEMBL613853
 IC50 7.52 7.02 30.0 2
Trypanosoma brucei brucei
CHEMBL612851
 IC50 7.5 7.5 32.0 1
A-427
CHEMBL614515
 IC50 7.22 7.22 60.0 1
MCF7
CHEMBL387
 IC50 7.16 6.84 70.0 2
U-87 MG
CHEMBL614247
 IC50 7.16 7.16 70.0 1
SW480
CHEMBL612544
 IC50 7.0 7.0 100.0 1
Vero
CHEMBL391
 IC50 6.85 6.85 140.0 2
A549
CHEMBL392
 IC50 6.7 6.7 200.0 1
HCT-116
CHEMBL394
 IC50 6.6 6.56 250.0 2
J82
CHEMBL614586
 IC50 6.52 6.52 300.0 1
A-375
CHEMBL613859
 IC50 6.42 6.42 380.0 1
P388
CHEMBL389
 IC50 6.4 6.4 400.0 1
U373 MG
CHEMBL615024
 IC50 6.3 6.3 500.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.22 6.22 600.0 1
T47D
CHEMBL614361
 IC50 6.22 6.22 600.0 1
T-24
CHEMBL614774
 IC50 6.1 6.1 800.0 1
LoVo
CHEMBL614721
 IC50 6.05 6.05 900.0 1
DNA topoisomerase 2-alpha
CHEMBL1806
 IC50 5.86 5.86 1376.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-15 IC50 = 6.0 nM 8.22 In vitro cytotoxicity against human colon cell line HCT-15. 12166949
PC-3 IC50 = 8.0 nM 8.1 In vitro cytotoxicity against human prostate cell line PC-3. 12166949
CHO IC50 = 30.0 nM 7.52 In vitro cytotoxic activity against DNA-double strand break repair deficient Chi... -
Trypanosoma brucei brucei IC50 = 32.0 nM 7.5 Antitrypanosomal activity against Trypanosoma brucei brucei 22204643
A-427 IC50 = 60.0 nM 7.22 In vitro cytotoxicity against human non small-cell-lung cell line A-427. 12166949
U-87 MG IC50 = 70.0 nM 7.16 In vitro cytotoxicity against human glioblastomas cell line U87MG. 12166949
MCF7 IC50 = 70.0 nM 7.16 In vitro cytotoxicity against human breast cell line MCF-7. 12166949
SW480 IC50 = 100.0 nM 7.0 Cytotoxicity against human SW480 cells after 48 hrs by MTT assay 23961991
Vero IC50 = 140.0 nM 6.85 Cytotoxicity against african green monkey Vero cells 22280816
Vero IC50 = 140.0 nM 6.85 Cytotoxicity against African green monkey Vero cells 28628823
A549 IC50 = 200.0 nM 6.7 In vitro cytotoxicity against human non small-cell-lung cell line A549. 12166949
HCT-116 IC50 = 250.0 nM 6.6 Cytotoxicity against human HCT116 cells after 48 hrs by MTT assay 23961991
HCT-116 IC50 = 300.0 nM 6.52 In vitro cytotoxic activity against human colon (HCT116) cell line -
J82 IC50 = 300.0 nM 6.52 In vitro cytotoxicity against human bladder cell line J82. 12166949
CHO IC50 = 300.0 nM 6.52 In vitro cytotoxic activity towards DNA-double strand break repair deficient Chi... -
MCF7 IC50 = 300.0 nM 6.52 In vitro cytotoxic activity against human breast (MCF-7) cell line -
A-375 IC50 = 380.0 nM 6.42 Cytotoxicity against human A375 cells after 48 hrs by MTT assay 23961991
P388 IC50 = 400.0 nM 6.4 In vitro cytotoxic activity against mouse leukemia (P388 ) cell line -
U373 MG IC50 = 500.0 nM 6.3 In vitro cytotoxicity against human glioblastomas cell line U-373MG. 12166949
NON-PROTEIN TARGET IC50 = 600.0 nM 6.22 In vitro cytotoxicity against human glioblastomas cell line SW1088. 12166949

Literature References

PubMed DOI Target Context # Activities
- 10.1016/0960-894X(95)00106-4 CHO 4
16005211 10.1016/j.bmcl.2005.06.010 Vero 2
- 10.1016/0960-894X(95)00106-4 Amorphotheca resinae 1
28628823 10.1016/j.ejmech.2017.06.005 Vero 1
12166949 10.1021/jm0208774 MCF7 1
12166949 10.1021/jm0208774 LoVo 1
12166949 10.1021/jm0208774 HCT-15 1
12166949 10.1021/jm0208774 J82 1
12166949 10.1021/jm0208774 T-24 1
12166949 10.1021/jm0208774 NON-PROTEIN TARGET 1
12166949 10.1021/jm0208774 U373 MG 1
12166949 10.1021/jm0208774 U-87 MG 1
- 10.1016/0960-894X(95)00106-4 P388 1
- 10.1016/0960-894X(95)00106-4 Trichophyton benhamiae 1
- 10.1016/0960-894X(95)00106-4 Candida albicans 1
- 10.1016/0960-894X(95)00106-4 Pseudomonas aeruginosa 1
- 10.1016/0960-894X(95)00106-4 Escherichia coli 1
- 10.1016/0960-894X(95)00106-4 Bacillus subtilis 1
- 10.1016/0960-894X(95)00106-4 BSC-1 1
- 10.1016/0960-894X(95)00106-4 MCF7 1

Data from ChEMBL 36 via Core Engine