Compound Detail

CHEMBL8747

REV-5901

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CCCCCC(O)c1cccc(OCc2ccc3ccccc3n2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL8747
Name	REV-5901
Phase	Preclinical
Structure Type	MOL
InChI Key	JRLOEMCOOZSCQP-UHFFFAOYSA-N

Known Names

REV-901

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

335.4

MW (Da)

5.43

ALogP

HBA

HBD

42.4

PSA (Å²)

0.56

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	C22H25NO2
MW	335.45
Aromatic Rings	3
Heavy Atoms	25
NP-Likeness	-0.41

Activity Summary

IC50 22 meas. best 6.92

Ki 5 meas. best 6.16

EC50 1 meas. best 5.6

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Polyunsaturated fatty acid 5-lipoxygenase CHEMBL312	IC50	6.92	6.5167	120.0	6
Polyunsaturated fatty acid 5-lipoxygenase CHEMBL215	IC50	6.52	6.02	300.0	2
Cysteinyl leukotriene receptor CHEMBL2094254	IC50	6.29	6.29	510.0	1
Cysteinyl leukotriene receptor CHEMBL2094254	Ki	6.16	6.16	700.0	1
Cavia porcellus CHEMBL369	Ki	6.16	6.16	700.0	1
Cysteinyl leukotriene receptor 1 CHEMBL1798	IC50	5.96	5.96	1100.0	2
Cysteinyl leukotriene receptor 1 CHEMBL5645	Ki	5.82	5.34	1500.0	3
Unchecked CHEMBL612545	IC50	5.75	4.85	1800.0	3
G-protein coupled bile acid receptor 1 CHEMBL5409	EC50	5.6	5.6	2500.0	1
Cyclooxygenase CHEMBL2094253	IC50	5.28	5.28	5300.0	1
Plasmodium falciparum CHEMBL364	IC50	5.2	5.0	6309.6	7

Pharmacokinetic Data

Parameter	Value	Units	Species
CL	63.0	mL.min-1.g-1	Homo sapiens
CL	40.0	mL.min-1.g-1	Homo sapiens
T1/2	37.0	hr	Homo sapiens
T1/2	0.95	hr	Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Polyunsaturated fatty acid 5-lipoxygenase	IC50	=	120.0	nM	6.92	Inhibition of rat neutrophil 5- Lipoxygenase (5-LO)	3806607
Polyunsaturated fatty acid 5-lipoxygenase	IC50	=	150.0	nM	6.82	Inhibition of 5-Lipoxygenase (5-LO) in rat basophilic leukemic cells	-
Polyunsaturated fatty acid 5-lipoxygenase	IC50	=	160.0	nM	6.8	The compound was tested for inhibitory activity against 5-lipoxygenase in rat po...	1635053
Polyunsaturated fatty acid 5-lipoxygenase	IC50	=	300.0	nM	6.52	Ability to inhibit 5-lipoxygenase in guinea pig	3669017
Polyunsaturated fatty acid 5-lipoxygenase	IC50	=	300.0	nM	6.52	Ability to inhibit Lipoxygenase in vitro was determined	3806620
Polyunsaturated fatty acid 5-lipoxygenase	IC50	=	300.0	nM	6.52	Inhibition of rat polymorphonuclear leukocyte (PMN) 5-Lipoxygenase in vitro	3090264
Cysteinyl leukotriene receptor	IC50	=	510.0	nM	6.29	In vitro inhibition of [3H]LTD4 binding to guinea pig lung membranes.	1331447
Cysteinyl leukotriene receptor	Ki	=	700.0	nM	6.16	Binding affinity against Cysteinyl leukotriene D4 receptor	8709092
Cavia porcellus	Ki	=	700.0	nM	6.16	The compound was tested for binding affinity against guinea pig lung membrane us...	1635053
Cysteinyl leukotriene receptor 1	IC50	=	1100.0	nM	5.96	Antagonist activity against human CysLT1 expressed in CHO cells assessed as inhi...	34767347
Cysteinyl leukotriene receptor 1	IC50	=	1100.0	nM	5.96	Antagonist activity at human CysLT1 receptor	34767347
Cysteinyl leukotriene receptor 1	Ki	=	1500.0	nM	5.82	Binding affinity against Cysteinyl leukotriene D4 receptor from guinea pig lung ...	2157009
Unchecked	IC50	=	1800.0	nM	5.75	Inhibition of leukotriene synthesis was assessed from inhibitory activity agains...	-
G-protein coupled bile acid receptor 1	EC50	=	2500.0	nM	5.6	Agonist activity against human GPBAR1 expressed in HEK293T cells assessed as tra...	34767347
Polyunsaturated fatty acid 5-lipoxygenase	IC50	=	3000.0	nM	5.52	In vitro inhibition of LTB4 production was measured in rat blood	1848292
Polyunsaturated fatty acid 5-lipoxygenase	IC50	=	3000.0	nM	5.52	Inhibition against 5-lipoxygenase from guinea pig polymorphonuclear lymphocytes	2157009
Cyclooxygenase	IC50	=	5300.0	nM	5.28	Ability to inhibit Prostaglandin G/H synthase in guinea pig	3669017
Plasmodium falciparum	IC50	=	6309.57	nM	5.2	Antiplasmodial activity against Plasmodium falciparum 7G8 after 72 hrs by SYBR g...	19734910
Plasmodium falciparum	IC50	=	7943.28	nM	5.1	Antiplasmodial activity against Plasmodium falciparum W2 after 72 hrs by SYBR gr...	19734910
Cysteinyl leukotriene receptor 1	Ki	=	8000.0	nM	5.1	Inhibition of [3H]LTD4 binding to LTD4 receptor in guinea pig lung membranes	-

Literature References

PubMed	DOI	Target Context	# Activities
3669017	10.1021/jm00394a026	Cavia porcellus	10
19734910	10.1038/nchembio.215	Plasmodium falciparum	7
34767347	10.1021/acs.jmedchem.1c01078	RAW264.7	4
34767347	10.1021/acs.jmedchem.1c01078	ADMET	4
34767347	10.1021/acs.jmedchem.1c01078	Cysteinyl leukotriene receptor 1	3
-	10.6019/CHEMBL4808148	Histone deacetylase 6	2
25462262	10.1016/j.ejmech.2014.10.054	ADMET	2
1848292	10.1021/jm00107a023	Polyunsaturated fatty acid 5-lipoxygenase	2
34767347	10.1021/acs.jmedchem.1c01078	G-protein coupled bile acid receptor 1	2
-	10.6019/CHEMBL4651402	SARS-CoV-2	2
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
1635053	10.1021/jm00092a001	Cavia porcellus	2
34767347	10.1021/acs.jmedchem.1c01078	No relevant target	2
2157009	10.1021/jm00166a016	Cysteinyl leukotriene receptor 1	1
2157009	10.1021/jm00166a016	Polyunsaturated fatty acid 5-lipoxygenase	1
2157009	10.1021/jm00166a016	Cavia porcellus	1
1848292	10.1021/jm00107a023	Cyclooxygenase	1
3806607	10.1021/jm00384a017	Cavia porcellus	1
3806607	10.1021/jm00384a017	Polyunsaturated fatty acid 5-lipoxygenase	1
-	10.1016/0960-894X(95)00225-I	Polyunsaturated fatty acid 5-lipoxygenase	1

Data from ChEMBL 36 via Core Engine