Compound Detail

CHEMBL368810

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CCCCCc1cc(O)cc2c1Oc1cc(O)cc(C(=O)CCCC)c1C(=O)O2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL368810
Phase	Preclinical
Structure Type	MOL
InChI Key	ZSMRNRJMUKTCNH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

398.5

MW (Da)

5.53

ALogP

HBA

HBD

93.1

PSA (Å²)

0.26

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula	C23H26O6
MW	398.46
Aromatic Rings	2
Heavy Atoms	29
NP-Likeness	1.17

Activity Summary

IC50 8 meas. best 5.12

EC50 5 meas. best 4.52

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Kinesin-like protein KIF20B CHEMBL2021752	IC50	5.12	4.8575	7600.0	4
Human immunodeficiency virus type 1 integrase CHEMBL3471	IC50	4.55	4.39	28100.0	4
NON-PROTEIN TARGET CHEMBL3879801	EC50	4.52	4.41	30500.0	5

Pharmacokinetic Data

Parameter	Value	Units	Species
T1/2	0.05833	hr	Homo sapiens
T1/2	0.05167	hr	Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Kinesin-like protein KIF20B	IC50	=	7600.0	nM	5.12	Inhibition of microtubule-stimulated ATPase activity of N-terminal His6-tagged/S...	27300079
Kinesin-like protein KIF20B	IC50	=	10800.0	nM	4.97	Inhibition of basal ATPase activity of N-terminal His6-tagged/SUMO-fused human M...	27300079
Kinesin-like protein KIF20B	IC50	=	18700.0	nM	4.73	Inhibition of basal ATPase activity of N-terminal His6-tagged/SUMO-fused human M...	27300079
Kinesin-like protein KIF20B	IC50	=	24400.0	nM	4.61	Inhibition of microtubule-stimulated ATPase activity of N-terminal His6-tagged/S...	27300079
Human immunodeficiency virus type 1 integrase	IC50	=	28100.0	nM	4.55	Inhibitory concentration of compound against strand transfer of HIV-1 integrase ...	9083483
NON-PROTEIN TARGET	EC50	=	30500.0	nM	4.52	Cytotoxicity against human UM-UC-3 cells assessed as growth inhibition after 72 ...	27300079
NON-PROTEIN TARGET	EC50	=	33100.0	nM	4.48	Cytotoxicity against human BxPC3 cells assessed as growth inhibition after 72 hr...	27300079
Human immunodeficiency virus type 1 integrase	IC50	=	39200.0	nM	4.41	Inhibitory concentration of compound against strand transfer of HIV-1 integrase ...	9083483
Human immunodeficiency virus type 1 integrase	IC50	=	42200.0	nM	4.38	Inhibitory concentration of compound against 3'-processing of HIV-1 integrase in...	9083483
NON-PROTEIN TARGET	EC50	=	42900.0	nM	4.37	Cytotoxicity against human HCT116 cells assessed as growth inhibition after 72 h...	27300079
NON-PROTEIN TARGET	EC50	=	43700.0	nM	4.36	Cytotoxicity against human K562 cells assessed as growth inhibition after 72 hrs...	27300079
NON-PROTEIN TARGET	EC50	=	48300.0	nM	4.32	Cytotoxicity against human J82 cells assessed as growth inhibition after 72 hrs ...	27300079
Human immunodeficiency virus type 1 integrase	IC50	=	59900.0	nM	4.22	Inhibitory concentration of compound against 3'-processing of HIV-1 integrase in...	9083483

Literature References

PubMed	DOI	Target Context	# Activities
27300079	10.1021/acs.jnatprod.5b00962	Kinesin-like protein KIF20B	10
27300079	10.1021/acs.jnatprod.5b00962	ADMET	9
9083483	10.1021/jm960759e	Human immunodeficiency virus type 1 integrase	6
27300079	10.1021/acs.jnatprod.5b00962	NON-PROTEIN TARGET	6
27300079	10.1021/acs.jnatprod.5b00962	No relevant target	5
-	10.6019/CHEMBL4296183	Escherichia coli	1
-	10.6019/CHEMBL4296183	Klebsiella pneumoniae	1
-	10.6019/CHEMBL4296183	Pseudomonas aeruginosa	1
-	10.6019/CHEMBL4296183	Candida albicans	1
-	10.6019/CHEMBL4296183	Staphylococcus aureus	1
-	10.6019/CHEMBL4296183	Acinetobacter baumannii	1
-	10.6019/CHEMBL4296183	Cryptococcus neoformans	1

Data from ChEMBL 36 via Core Engine