Compound Detail

CHEMBL267475

FPL-55712

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CCCc1c(OCC(O)COc2ccc3c(=O)cc(C(=O)O)oc3c2CCC)ccc(C(C)=O)c1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL267475
Name	FPL-55712
Phase	Preclinical
Structure Type	MOL
InChI Key	LMQBMWHHGVZWMR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

498.5

MW (Da)

4.12

ALogP

HBA

HBD

143.5

PSA (Å²)

0.31

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C27H30O9
MW	498.53
Aromatic Rings	3
Heavy Atoms	36
NP-Likeness	0.47

Activity Summary

IC50 17 meas. best 7.46

Kd 6 meas. best 7.3

Ki 6 meas. best 6.29

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cysteinyl leukotriene receptor CHEMBL2094254	IC50	7.46	6.6125	35.0	4
Cavia porcellus CHEMBL369	IC50	7.46	6.5717	35.0	6
Cysteinyl leukotriene receptor 1 CHEMBL5645	Kd	7.3	6.625	50.1	2
Ileum CHEMBL613680	IC50	6.77	6.77	170.0	1
Cavia porcellus CHEMBL369	Kd	6.7	6.2333	199.5	3
Polyunsaturated fatty acid 5-lipoxygenase CHEMBL312	IC50	6.29	5.485	510.0	2
Cysteinyl leukotriene receptor 1 CHEMBL5645	Ki	6.29	6.126	510.0	5
Cysteinyl leukotriene receptor CHEMBL2094254	Ki	6.0	6.0	1000.0	1
Cysteinyl leukotriene receptor CHEMBL2094254	Kd	5.95	5.95	1122.0	1
cGMP-specific 3',5'-cyclic phosphodiesterase CHEMBL1827	IC50	5.8	5.8	1580.0	1
Cysteinyl leukotriene receptor 1 CHEMBL1798	IC50	5.4	5.4	4000.0	1
Thromboxane-A synthase CHEMBL1835	IC50	5.0	5.0	10000.0	1
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A CHEMBL3774	IC50	4.4	4.4	40000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cysteinyl leukotriene receptor	IC50	=	35.0	nM	7.46	In vitro inhibition of SRS-A-induced contractions in guinea pig ileum	3027332
Cavia porcellus	IC50	=	35.0	nM	7.46	Evaluated for inhibition of slow reacting substance of anaphylaxis (SRS-A) induc...	2879917
Cysteinyl leukotriene receptor	IC50	=	50.12	nM	7.3	Inhibition of LTD4-induced contraction in guinea pig ileum	3033245
Cavia porcellus	IC50	=	50.0	nM	7.3	In vitro activity to inhibit leukotriene D4 induced contraction of guinea pig il...	2547071
Cysteinyl leukotriene receptor 1	Kd	=	50.12	nM	7.3	Antagonist activity was evaluated against Cysteinyl leukotriene D4 receptor indu...	3033245
Cavia porcellus	IC50	=	120.0	nM	6.92	Compound was evaluated for inhibition of contraction in guinea pig ileum induced...	7608912
Ileum	IC50	=	170.0	nM	6.77	Antagonism of slow reacting substance of anaphylaxis-induced effect in guinea pi...	84871
Cavia porcellus	Kd	=	199.53	nM	6.7	Antagonistic activity against LTD4 induced contraction in guinea pig trachea	1849993
Cysteinyl leukotriene receptor	IC50	=	510.0	nM	6.29	Inhibition of the spasmogenic activity of LTD4 in guinea pig parenchymal strips.	2157009
Cysteinyl leukotriene receptor 1	Ki	=	510.0	nM	6.29	Binding affinity against LTD4 receptor in guinea pig lung membranes.	1851845
Cysteinyl leukotriene receptor 1	Ki	=	510.0	nM	6.29	Binding affinity against Cysteinyl leukotriene D4 receptor from guinea pig lung ...	2157010
Polyunsaturated fatty acid 5-lipoxygenase	IC50	=	510.0	nM	6.29	Inhibition of rat neutrophil 5- Lipoxygenase (5-LO), (at a concentration of 0.2 ...	3806607
Cavia porcellus	IC50	=	800.0	nM	6.1	Inhibition of leukotriene-induced contractions of peripheral guinea pig lung str...	2170649
Cysteinyl leukotriene receptor 1	Ki	=	800.0	nM	6.1	Compound was evaluated for its ability to displace [3H]LTD4 from LTD4 receptor i...	1849993
Cavia porcellus	IC50	=	940.0	nM	6.03	Inhibition of LTC4-induced contractions from guinea pig peripheral lung strips	2157010
Cysteinyl leukotriene receptor 1	Ki	=	940.0	nM	6.03	Binding affinity against Cysteinyl leukotriene D4 receptor from guinea pig lung ...	2157009
Cavia porcellus	Kd	=	1000.0	nM	6.0	In vitro activity to inhibit leukotriene D4 induced contraction of guinea pig tr...	2547071
Cavia porcellus	Kd	=	1000.0	nM	6.0	Compound was tested for LTD4 induced guinea pig trachea contraction	8709092
Cysteinyl leukotriene receptor	Ki	=	1000.0	nM	6.0	In vitro binding affinity against cysteinyl leukotriene D4 receptor from guinea ...	2170649
Cysteinyl leukotriene receptor 1	Kd	=	1120.0	nM	5.95	Dissociation constant was determined against Cysteinyl leukotriene D4 receptor o...	7608912

Literature References

PubMed	DOI	Target Context	# Activities
2547071	10.1021/jm00128a028	Cavia porcellus	24
3027332	10.1021/jm00384a029	Cavia porcellus	7
2879917	10.1021/jm00384a031	Cavia porcellus	5
3746809	10.1021/jm00159a003	Cavia porcellus	3
2170649	10.1021/jm00172a024	Cavia porcellus	3
2704027	10.1021/jm00124a014	Cavia porcellus	3
2903244	10.1021/jm00119a010	Cavia porcellus	3
-	10.6019/CHEMBL4808148	Histone deacetylase 6	2
2547071	10.1021/jm00128a028	Cysteinyl leukotriene receptor	2
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
7608912	10.1021/jm00013a023	Cavia porcellus	2
-	10.6019/CHEMBL4651402	SARS-CoV-2	2
3035179	10.1021/jm00389a001	Cavia porcellus	2
3035179	10.1021/jm00389a001	Homo sapiens	2
3027332	10.1021/jm00384a029	Cysteinyl leukotriene receptor	1
2157010	10.1021/jm00166a017	Cysteinyl leukotriene receptor 1	1
1851845	10.1021/jm00109a025	Cysteinyl leukotriene receptor 1	1
9089329	10.1021/jm960628d	Cysteinyl leukotriene receptor	1
9089329	10.1021/jm960628d	Cavia porcellus	1
8709092	10.1021/jm960088k	Cysteinyl leukotriene receptor 1	1

Data from ChEMBL 36 via Core Engine