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Compound Detail

CHEMBL39541

DOLASTATIN-10
🧪 Phase II
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🧪 Phase II
CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)c1nccs1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL39541
Name DOLASTATIN-10
Phase Phase II
Structure Type MOL
InChI Key OFDNQWIFNXBECV-VFSYNPLYSA-N

Known Names

Dolastatin 10 Dolastatin-10 Dolostatin 10
17
Targets
31
Activities
2
Assay Types
0
PK Parameters
20
Publications
3
Known Names
9
Indications
1
Mechanisms

Molecular Properties

785.1
MW (Da)
5.19
ALogP
9
HBA
2
HBD
133.4
PSA (Ų)
0.18
QED
2
Ro5 Violations
21
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Unknown

Flags

Natural Product
USAN Stem -stat-

Extended Properties

Molecular Formula C42H68N6O6S
MW 785.11
Aromatic Rings 2
Heavy Atoms 55
NP-Likeness 0.32

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Tubulin inhibitor INHIBITOR Tubulin ✓ ✓

Indications

Gallbladder Neoplasms Kidney Neoplasms Leukemia Lymphoma Ovarian Neoplasms Pancreatic Neoplasms Prostatic Neoplasms, Castration-Resistant Sarcoma Myelodysplastic Syndromes

Activity Summary

IC50 30 meas. best 10.74
EC50 1 meas. best 9.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 10.74 10.35 0.0 4
MCF7
CHEMBL387
 IC50 10.52 10.3 0.0 2
L1210
CHEMBL386
 IC50 10.52 10.03 0.0 3
NCI-H69
CHEMBL614805
 IC50 10.49 10.49 0.0 1
NCI-H446
CHEMBL612440
 IC50 10.49 10.49 0.0 1
NCI-H510A
CHEMBL2366332
 IC50 10.49 10.49 0.0 1
NCI-H82
CHEMBL2366077
 IC50 10.49 10.49 0.0 1
KB
CHEMBL398
 IC50 10.39 10.335 0.0 2
LoVo
CHEMBL614721
 IC50 10.18 10.15 0.1 2
Plasmodium falciparum
CHEMBL364
 IC50 10.0 10.0 0.1 1
A10
CHEMBL614513
 EC50 9.6 9.6 0.2 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 9.32 8.0433 0.5 3
Tubulin
CHEMBL2095182
 IC50 9.3 7.9133 0.5 3
CA46
CHEMBL612566
 IC50 7.52 7.52 30.0 1
Unchecked
CHEMBL612545
 IC50 6.16 6.04 700.0 2
Tubulin alpha chain
CHEMBL3658
 IC50 5.66 5.66 2200.0 1
Tubulin
CHEMBL2094134
 IC50 5.66 5.66 2200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 0.018 nM 10.74 Antiproliferative activity against human HT-29 cells assessed as inhibition of c... 39068862
L1210 IC50 = 0.03 nM 10.52 Compound was evaluated for antiproliferative activity against murine leukemia (L... 9873636
MCF7 IC50 = 0.03 nM 10.52 Inhibitory activity against growth of MCF-7 cell line 9554885
L1210 IC50 = 0.03 nM 10.52 Inhibitory activity against growth of L1210 cell line 9554885
NCI-H69 IC50 = 0.032 nM 10.49 Anticancer activity against human NCI-H69 cells assessed as cell growth inhibiti... 35072477
NCI-H82 IC50 = 0.032 nM 10.49 Anticancer activity against human NCI-H82 cells assessed as cell growth inhibiti... 35072477
NCI-H446 IC50 = 0.032 nM 10.49 Anticancer activity against human NCI-H446 cells assessed as cell growth inhibit... 35072477
NCI-H510A IC50 = 0.032 nM 10.49 Anticancer activity against human NCI-H510A cells assessed as cell growth inhibi... 35072477
KB IC50 = 0.041 nM 10.39 Cytotoxicity against human KB cells 11473421
KB IC50 = 0.052 nM 10.28 Cytotoxicity against human KB cells 11473421
HT-29 IC50 = 0.06 nM 10.22 Compound was evaluated for antiproliferative activity against human colon adenoc... 9873636
HT-29 IC50 = 0.06 nM 10.22 Inhibitory activity against growth of HT-29 cell line 9554885
HT-29 IC50 = 0.06 nM 10.22 Anticancer activity against human HT-29 assessed as reduction in cell viability ... 35072477
LoVo IC50 = 0.066 nM 10.18 Cytotoxicity against human LoVo cells 11473421
LoVo IC50 = 0.076 nM 10.12 Cytotoxicity against human LoVo cells 11473421
MCF7 IC50 = 0.083 nM 10.08 Growth inhibition of human MCF7 after 48 hrs by sulforhodamine B method 16124759
Plasmodium falciparum IC50 = 0.1 nM 10.0 Antimalarial activity against Plasmodium falciparum 19299148
A10 EC50 = 0.25 nM 9.6 Antitumor activity against rat A10 cells assessed as loss of cellular microtubul... 11473421
NON-PROTEIN TARGET IC50 = 0.48 nM 9.32 Cytotoxicity against human HCT116 cells assessed as reduction in cell viability ... 27380142
Tubulin IC50 = 0.5 nM 9.3 Inhibition of tubulin polymerization 16837194

Literature References

PubMed DOI Target Context # Activities
27380142 10.1021/acs.jnatprod.6b00203 NON-PROTEIN TARGET 5
16124759 10.1021/np058033l Unchecked 3
35072477 10.1021/acs.jnatprod.1c01135 NCI-H446 3
25635943 10.1021/np500931q HT-29 2
35072477 10.1021/acs.jnatprod.1c01135 Tubulin 2
35072477 10.1021/acs.jnatprod.1c01135 ADMET 2
16124759 10.1021/np058033l MCF7 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
11473421 10.1021/np010049y KB 2
11473421 10.1021/np010049y LoVo 2
11473421 10.1021/np010049y A10 2
27380142 10.1021/acs.jnatprod.6b00203 HCT-116 2
16837194 10.1016/j.bmcl.2006.06.071 CA46 1
39068862 10.1016/j.ejmech.2024.116709 HT-29 1
9554885 10.1021/jm970800t Tubulin 1
9554885 10.1021/jm970800t L1210 1
9554885 10.1021/jm970800t HT-29 1
9871690 10.1016/s0960-894x(98)00034-1 P388 1
9873636 10.1016/s0960-894x(98)00511-3 L1210 1

Data from ChEMBL 36 via Core Engine