Compound Detail

CHEMBL517089

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C=C(O)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL517089
Phase	Preclinical
Structure Type	MOL
InChI Key	LIDJCFCDWNZAOL-DICHFOODSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

468.7

MW (Da)

6.96

ALogP

HBA

HBD

74.6

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C30H44O4
MW	468.68
Aromatic Rings	0
Heavy Atoms	34
NP-Likeness	3.05

Activity Summary

IC50 9 meas. best 5.4

EC50 6 meas. best 4.98

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
CCRF-CEM CHEMBL382	IC50	5.4	5.4	4000.0	1
HT-29 CHEMBL384	IC50	5.22	5.22	6000.0	1
K562 CHEMBL385	IC50	5.22	5.09	6000.0	2
PC-3 CHEMBL390	IC50	5.0	5.0	10000.0	1
A549 CHEMBL392	IC50	5.0	5.0	10000.0	1
A2780 CHEMBL614004	EC50	4.98	4.98	10490.0	1
MCF7 CHEMBL387	EC50	4.92	4.92	11960.0	1
NIH3T3 CHEMBL614822	EC50	4.89	4.89	12850.0	1
A-375 CHEMBL613859	EC50	4.86	4.86	13760.0	1
MCF7 CHEMBL387	IC50	4.85	4.85	14000.0	1
FaDu CHEMBL612250	EC50	4.85	4.85	14050.0	1
DU-145 CHEMBL613508	IC50	4.64	4.64	23000.0	1
SK-MEL-2 CHEMBL614917	IC50	4.64	4.64	23000.0	1
HT-29 CHEMBL384	EC50	4.58	4.58	26070.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
CCRF-CEM	IC50	=	4000.0	nM	5.4	Cytotoxicity against human CEM cells after 72 hrs by MTT assay	15270560
K562	IC50	=	6000.0	nM	5.22	Cytotoxicity against human K562 cells after 72 hrs by MTT assay	15270560
HT-29	IC50	=	6000.0	nM	5.22	Cytotoxicity against human HT-29 cells after 72 hrs by MTT assay	15270560
PC-3	IC50	=	10000.0	nM	5.0	Cytotoxicity against human PC3 cells after 72 hrs by MTT assay	15270560
A549	IC50	=	10000.0	nM	5.0	Cytotoxicity against human A549 cells after 72 hrs by MTT assay	15270560
A2780	EC50	=	10490.0	nM	4.98	Cytotoxicity against human A2780 cells assessed as reduction in cell viability i...	32956968
K562	IC50	=	11000.0	nM	4.96	Cytotoxicity against paclitaxel-resistant human K562 cells after 72 hrs by MTT a...	15270560
MCF7	EC50	=	11960.0	nM	4.92	Cytotoxicity against human MCF7 cells assessed as reduction in cell viability in...	32956968
NIH3T3	EC50	=	12850.0	nM	4.89	Cytotoxicity against mouse NIH3T3 cells assessed as reduction in cell viability ...	32956968
A-375	EC50	=	13760.0	nM	4.86	Cytotoxicity against human A-375 cells assessed as reduction in cell viability i...	32956968
FaDu	EC50	=	14050.0	nM	4.85	Cytotoxicity against human FaDu cells assessed as reduction in cell viability in...	32956968
MCF7	IC50	=	14000.0	nM	4.85	Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay	15270560
DU-145	IC50	=	23000.0	nM	4.64	Cytotoxicity against human DU145 cells after 72 hrs by MTT assay	15270560
SK-MEL-2	IC50	=	23000.0	nM	4.64	Cytotoxicity against human SK-MEL-2 cells after 72 hrs by MTT assay	15270560
HT-29	EC50	=	26070.0	nM	4.58	Cytotoxicity against human HT-29 cells assessed as reduction in cell viability i...	32956968

Literature References

PubMed	DOI	Target Context	# Activities
32956968	10.1016/j.ejmech.2020.112815	Unchecked	5
15270560	10.1021/np049938m	K562	2
15270560	10.1021/np049938m	PC-3	1
15270560	10.1021/np049938m	HT-29	1
15270560	10.1021/np049938m	CCRF-CEM	1
15270560	10.1021/np049938m	A549	1
15270560	10.1021/np049938m	DU-145	1
15270560	10.1021/np049938m	MCF7	1
15270560	10.1021/np049938m	SK-MEL-2	1
32956968	10.1016/j.ejmech.2020.112815	A-375	1
32956968	10.1016/j.ejmech.2020.112815	HT-29	1
32956968	10.1016/j.ejmech.2020.112815	MCF7	1
32956968	10.1016/j.ejmech.2020.112815	A2780	1
32956968	10.1016/j.ejmech.2020.112815	FaDu	1
32956968	10.1016/j.ejmech.2020.112815	NIH3T3	1

Data from ChEMBL 36 via Core Engine