Compound Detail

CHEMBL69018

FALCARINDIOL

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C=C[C@@H](O)C#CC#C[C@@H](O)/C=C\CCCCCCC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL69018
Name	FALCARINDIOL
Phase	Preclinical
Structure Type	MOL
InChI Key	QWCNQXNAFCBLLV-YWALDVPYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

260.4

MW (Da)

2.82

ALogP

HBA

HBD

40.5

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 6 meas. best 5.37

Ki 4 meas. best 6.72

EC50 1 meas. best 5.5

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
D(1A) dopamine receptor CHEMBL265	Ki	6.72	6.72	192.0	1
Delta-type opioid receptor CHEMBL3222	Ki	5.96	5.96	1096.0	1
Mu-type opioid receptor CHEMBL270	Ki	5.95	5.95	1125.0	1
Kappa-type opioid receptor CHEMBL237	Ki	5.6	5.6	2515.0	1
Peroxisome proliferator-activated receptor gamma CHEMBL235	EC50	5.5	5.5	3200.0	1
LoVo CHEMBL614721	IC50	5.37	5.37	4300.0	1
Mus musculus CHEMBL375	IC50	5.36	5.36	4400.0	1
HL-60 CHEMBL383	IC50	5.05	5.05	8900.0	1
HT-1080 CHEMBL614580	IC50	4.89	4.89	13000.0	1
Prostaglandin G/H synthase 1 CHEMBL221	IC50	4.18	4.18	66000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
D(1A) dopamine receptor	Ki	=	192.0	nM	6.72	Displacement of [3H]SCH-23390 from rat HA-tagged D1 dopamine receptor expressed ...	18166466
Delta-type opioid receptor	Ki	=	1096.0	nM	5.96	Displacement of [3H]diprenorphine from mouse delta opioid receptor expressed in ...	18166466
Mu-type opioid receptor	Ki	=	1125.0	nM	5.95	Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in CHO c...	18166466
Kappa-type opioid receptor	Ki	=	2515.0	nM	5.6	Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in ...	18166466
Peroxisome proliferator-activated receptor gamma	EC50	=	3200.0	nM	5.5	Activation of human PPARgamma expressed in HEK293 cells incubated for 18 hrs by ...	32129622
LoVo	IC50	=	4300.0	nM	5.37	Cytotoxicity against human LoVo cells after 72 hrs by MTT assay	15387667
Mus musculus	IC50	=	4400.0	nM	5.36	Inhibitory activity against LPS-induced NO production in mouse peritoneal macrop...	9873511
HL-60	IC50	=	8900.0	nM	5.05	Cytotoxicity against human HL60 cells after 72 hrs by MTT assay	15387667
HT-1080	IC50	=	13000.0	nM	4.89	Cytotoxicity against human HT1080 cells after 72 hrs by MTT assay	15387667
Prostaglandin G/H synthase 1	IC50	=	66000.0	nM	4.18	Inhibition of COX1	16038536

PubMed	DOI	Target Context	# Activities
22450129	10.1016/j.bmcl.2012.02.047	B16	3
8792622	10.1021/np960224o	NON-PROTEIN TARGET	3
9873511	10.1016/s0960-894x(98)00391-6	Rattus norvegicus	2
9392889	10.1021/np970182j	Mycobacterium avium	2
16643021	10.1021/np050301s	5-hydroxytryptamine receptor 7	2
9392889	10.1021/np970182j	Staphylococcus aureus	2
9392889	10.1021/np970182j	Pseudomonas aeruginosa	2
9392889	10.1021/np970182j	Escherichia coli	2
15387667	10.1021/np040046w	LoVo	2
25891102	10.1016/j.bmcl.2015.04.003	Tyrosine-protein phosphatase non-receptor type 1	2
18166466	10.1016/j.bmc.2007.12.021	D(1A) dopamine receptor	2
18166466	10.1016/j.bmc.2007.12.021	Kappa-type opioid receptor	2
18166466	10.1016/j.bmc.2007.12.021	Delta-type opioid receptor	2
18166466	10.1016/j.bmc.2007.12.021	Mu-type opioid receptor	2
10217726	10.1021/np980418z	Staphylococcus aureus	2
32129622	10.1021/acs.jnatprod.9b00691	Peroxisome proliferator-activated receptor gamma	2
16038536	10.1021/np049655u	Prostaglandin G/H synthase 1	1
8254353	10.1021/np50099a022	Artemia salina	1
15387667	10.1021/np040046w	HL-60	1
33021790	10.1021/acs.jnatprod.0c00642	Unchecked	1

Data from ChEMBL 36 via Core Engine