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Compound Detail

CHEMBL65

CAMPTOTHECIN
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CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL65
Name CAMPTOTHECIN
Phase Preclinical
Structure Type MOL
InChI Key VSJKWCGYPAHWDS-FQEVSTJZSA-N

Known Names

Camptothecin Camptothecine NSC-94600 Topotecan related compound c
681
Targets
1,645
Activities
4
Assay Types
22
PK Parameters
20
Publications
4
Known Names

Molecular Properties

348.4
MW (Da)
2.08
ALogP
6
HBA
1
HBD
81.4
PSA (Ų)
0.53
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Single Enantiomer

Flags

Natural Product

Extended Properties

Molecular Formula C20H16N2O4
MW 348.36
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness 1.01

Activity Summary

IC50 1,617 meas. best 10.59
EC50 24 meas. best 9.82
Kd 3 meas. best 7.08
Ki 1 meas. best 6.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ES7
CHEMBL2366297
 IC50 10.59 10.59 0.0 1
MOLT-4
CHEMBL614177
 IC50 10.4 9.595 0.0 2
NCI-H209
CHEMBL2366365
 IC50 10.31 10.31 0.0 1
ES1
CHEMBL2366146
 IC50 10.02 10.02 0.1 1
P12-Ichikawa
CHEMBL614660
 IC50 9.99 9.99 0.1 1
EW-16
CHEMBL2366358
 IC50 9.92 9.92 0.1 1
MHH-ES-1
CHEMBL1075505
 IC50 9.89 9.89 0.1 1
D-566MG
CHEMBL2366336
 IC50 9.88 9.88 0.1 1
BFTC-905
CHEMBL1075396
 IC50 9.85 9.85 0.1 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 9.82 6.6282 0.1 102
SW-620
CHEMBL612262
 EC50 9.82 9.37 0.1 2
639-V
CHEMBL1075383
 IC50 9.77 9.77 0.2 1
HSC-4
CHEMBL1075469
 IC50 9.74 9.74 0.2 1
NBsusSR
CHEMBL2366150
 IC50 9.71 9.71 0.2 1
HT-3
CHEMBL1075470
 IC50 9.67 9.67 0.2 1
EOL1
CHEMBL614489
 IC50 9.57 9.57 0.3 1
NTERA-2-cl-D1
CHEMBL614206
 IC50 9.56 9.56 0.3 1
EW-3
CHEMBL2366307
 IC50 9.5 9.5 0.3 1
A549
CHEMBL392
 IC50 9.49 6.8256 0.3 81
MDA-MB-231
CHEMBL400
 IC50 9.49 6.2419 0.3 32
LN-229
CHEMBL4296459
 IC50 9.49 9.49 0.3 1
MHCC97H
CHEMBL4296470
 IC50 9.49 9.49 0.3 1
Unchecked
CHEMBL612545
 IC50 9.49 6.6142 0.3 19
Huh-7
CHEMBL614039
 IC50 9.49 7.822 0.3 5
LoVo
CHEMBL614721
 IC50 9.49 7.16 0.3 4
H9
CHEMBL614806
 IC50 9.45 9.45 0.4 1
HT-1080
CHEMBL614580
 IC50 9.4 7.675 0.4 4
COLO-800
CHEMBL2366224
 IC50 9.37 9.37 0.4 1
CTB-1
CHEMBL2366344
 IC50 9.37 9.37 0.4 1
NKM-1
CHEMBL2366133
 IC50 9.36 9.36 0.4 1
Daoy
CHEMBL612519
 IC50 9.32 9.32 0.5 1
MCF7
CHEMBL387
 IC50 9.3 6.6869 0.5 59
MC-IXC
CHEMBL1075495
 IC50 9.29 9.29 0.5 1
NCI-H1048
CHEMBL1075512
 IC50 9.28 9.28 0.5 1
FaDu
CHEMBL612250
 IC50 9.27 9.27 0.5 1
EW-22
CHEMBL2366162
 IC50 9.25 9.25 0.6 1
Plasmodium falciparum
CHEMBL364
 IC50 9.25 7.5364 0.6 14
HEK293
CHEMBL614818
 IC50 9.25 6.39 0.6 12
NB69
CHEMBL1075510
 IC50 9.24 9.24 0.6 1
LU-134-A
CHEMBL2366236
 IC50 9.23 9.23 0.6 1
DOHH-2
CHEMBL2366181
 IC50 9.22 9.22 0.6 1
H4
CHEMBL1075452
 IC50 9.21 9.21 0.6 1
NB10
CHEMBL2366243
 IC50 9.21 9.21 0.6 1
GR-ST
CHEMBL2366111
 IC50 9.15 9.15 0.7 1
GOTO
CHEMBL2366179
 IC50 9.15 9.15 0.7 1
HT-29
CHEMBL384
 IC50 9.15 6.4814 0.7 28
MV4-11
CHEMBL613835
 IC50 9.15 9.15 0.7 1
MOLT-16
CHEMBL2366362
 IC50 9.14 9.14 0.7 1
NCI-H1623
CHEMBL1075517
 IC50 9.13 9.13 0.7 1
ES5
CHEMBL2366312
 IC50 9.11 9.11 0.8 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 212.0 ug ml-1 Mus musculus
CL 38.0 mL.min-1.kg-1 Mus musculus
Ka 3.02 /hr Rattus norvegicus
KE 4.8 - Mus musculus
T1/2 0.3967 hr -
T1/2 0.2083 hr -
T1/2 0.36 hr Homo sapiens
T1/2 0.1983 hr -
T1/2 0.3967 hr -
T1/2 0.5133 hr -
T1/2 0.2808 hr Homo sapiens
T1/2 0.21 hr Homo sapiens
T1/2 0.1767 hr Homo sapiens
T1/2 - hr -
T1/2 - hr Rattus norvegicus
T1/2 0.07833 hr -
T1/2 96.0 hr -
T1/2 96.0 hr -
T1/2 1.75 hr Mus musculus
T1/2 1.183 hr Homo sapiens
T1/2 0.35 hr Mus musculus
T1/2 4.6 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ES7 IC50 = 0.02543 nM 10.59 SANGER: Inhibition of human ES7 cell growth in a cell viability assay. -
MOLT-4 IC50 = 0.04 nM 10.4 Cytotoxicity against human MOLT4 cells after 72 hrs by MTT assay 24900725
NCI-H209 IC50 = 0.04843 nM 10.31 SANGER: Inhibition of human NCI-H209 cell growth in a cell viability assay. -
ES1 IC50 = 0.09574 nM 10.02 SANGER: Inhibition of human ES1 cell growth in a cell viability assay. -
P12-Ichikawa IC50 = 0.1016 nM 9.99 SANGER: Inhibition of human P12-ICHIKAWA cell growth in a cell viability assay. -
EW-16 IC50 = 0.1214 nM 9.92 SANGER: Inhibition of human EW-16 cell growth in a cell viability assay. -
MHH-ES-1 IC50 = 0.1293 nM 9.89 SANGER: Inhibition of human MHH-ES-1 cell growth in a cell viability assay. -
D-566MG IC50 = 0.1315 nM 9.88 SANGER: Inhibition of human D-566MG cell growth in a cell viability assay. -
BFTC-905 IC50 = 0.1398 nM 9.85 SANGER: Inhibition of human BFTC-905 cell growth in a cell viability assay. -
NON-PROTEIN TARGET IC50 = 0.15 nM 9.82 Cytotoxicity against human HCT116 cells after 72 hrs by SRB assay 25247770
SW-620 EC50 = 0.15 nM 9.82 Concentration required to inhibit growth of SW620 (human colon cancer) cells in ... 15857116
639-V IC50 = 0.1714 nM 9.77 SANGER: Inhibition of human 639-V cell growth in a cell viability assay. -
HSC-4 IC50 = 0.1816 nM 9.74 SANGER: Inhibition of human HSC-4 cell growth in a cell viability assay. -
NBsusSR IC50 = 0.1936 nM 9.71 SANGER: Inhibition of human NBsusSR cell growth in a cell viability assay. -
HT-3 IC50 = 0.2119 nM 9.67 SANGER: Inhibition of human HT-3 cell growth in a cell viability assay. -
EOL1 IC50 = 0.2708 nM 9.57 SANGER: Inhibition of human EoL-1-cell cell growth in a cell viability assay. -
NTERA-2-cl-D1 IC50 = 0.2738 nM 9.56 SANGER: Inhibition of human NTERA-S-cl-D1 cell growth in a cell viability assay. -
EW-3 IC50 = 0.3192 nM 9.5 SANGER: Inhibition of human EW-3 cell growth in a cell viability assay. -
Unchecked IC50 = 0.32 nM 9.49 Cytotoxicity against human MGC cells after 48 hrs by CCK8 assay 30702286
A549 IC50 = 0.32 nM 9.49 Cytotoxicity against human A549 cells after 48 hrs by CCK8 assay 30702286

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4689842 HEK-293T 504
- 10.6019/CHEMBL4689842 U2OS 504
- 10.6019/CHEMBL4689842 Fibroblast 504
- 10.6019/CHEMBL3885881 Rattus norvegicus 405
22104973 10.1016/j.ejmech.2011.10.056 MCF7 20
24980118 10.1016/j.ejmech.2014.06.050 Caco-2 18
30853330 10.1016/j.bmc.2019.03.011 A549 16
11356111 10.1021/jm0005149 Mus musculus 14
19734910 10.1038/nchembio.215 Plasmodium falciparum 14
21115210 10.1016/j.ejmech.2010.11.013 MCF7 13
16413779 10.1016/j.bmcl.2005.12.032 HT-1080 12
36351049 10.1021/acs.jmedchem.2c00968 ADMET 12
16413779 10.1016/j.bmcl.2005.12.032 B16-F10 12
16413779 10.1016/j.bmcl.2005.12.032 U-937 12
30340899 10.1016/j.bmcl.2018.10.014 HCT-116 12
8676340 10.1021/jm950465d DNA topoisomerase 1 10
30108955 10.1039/C7MD00593H A549 10
8355258 10.1021/jm00069a020 Homo sapiens 10
- 10.6019/CHEMBL5058564 U2OS 10
18313176 10.1016/j.ejmech.2008.01.008 Plasma 10

Data from ChEMBL 36 via Core Engine