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Compound Detail

CHEMBL137440

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C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN(CC)CC)[C@H]3C[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL137440
Phase Preclinical
Structure Type MOL
InChI Key OBAKKTVMRMEPTM-DIKXUDHVSA-N
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

305.5
MW (Da)
3.64
ALogP
3
HBA
0
HBD
29.5
PSA (Ų)
0.59
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C19H31NO2
MW 305.46
Aromatic Rings 0
Heavy Atoms 22
NP-Likeness 1.65

Activity Summary

IC50 6 meas. best 6.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P388
CHEMBL389
 IC50 6.52 6.52 300.0 1
MCF7
CHEMBL387
 IC50 6.1 6.1 800.0 1
A549
CHEMBL392
 IC50 6.1 6.1 800.0 1
NCI-H520
CHEMBL614099
 IC50 6.05 6.05 900.0 1
K562
CHEMBL385
 IC50 5.7 5.7 2000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P388 IC50 = 300.0 nM 6.52 Antiproliferative activity against mouse P388 cells -
MCF7 IC50 = 800.0 nM 6.1 Antiproliferative activity against human MCF7 cells -
A549 IC50 = 800.0 nM 6.1 Antiproliferative activity against human A549 cells -
NCI-H520 IC50 = 900.0 nM 6.05 Antiproliferative activity against human NCI-H520 cells -
K562 IC50 = 2000.0 nM 5.7 In vitro inhibitory activity against K562 human leukemia cell line 11212128
K562 IC50 = 2000.0 nM 5.7 Antiproliferative activity against human K562 cells -

Literature References

PubMed DOI Target Context # Activities
11212128 10.1016/s0960-894x(00)00686-7 K562 7
11212128 10.1016/s0960-894x(00)00686-7 BT-20 1
11212128 10.1016/s0960-894x(00)00686-7 MCF7 1
11212128 10.1016/s0960-894x(00)00686-7 COLO 1
11212128 10.1016/s0960-894x(00)00686-7 A549 1
11212128 10.1016/s0960-894x(00)00686-7 WiDr 1
11212128 10.1016/s0960-894x(00)00686-7 Unchecked 1
11212128 10.1016/s0960-894x(00)00686-7 P388 1
11212128 10.1016/s0960-894x(00)00686-7 NCI-H460 1
11212128 10.1016/s0960-894x(00)00686-7 NCI-H520 1
- 10.1039/C2MD20172K MCF7 1
- 10.1039/C2MD20172K K562 1
- 10.1039/C2MD20172K P388 1
- 10.1039/C2MD20172K A549 1
- 10.1039/C2MD20172K NCI-H520 1

Data from ChEMBL 36 via Core Engine