Compound Detail

CHEMBL3216654

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COc1cc(NCCCC(C)N)c2ncccc2c1.Cl.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3216654
Phase	Preclinical
Structure Type	MOL
InChI Key	UWWYFQYAIHDLFL-UHFFFAOYSA-N
Parent Compound	CHEMBL468403
Active Moiety	CHEMBL468403

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

259.4

MW (Da)

2.78

ALogP

HBA

HBD

60.2

PSA (Å²)

0.78

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C15H23Cl2N3O
MW	332.28
Aromatic Rings	2
Heavy Atoms	19
NP-Likeness	-0.78

Activity Summary

IC50 7 meas. best 5.6

EC50 5 meas. best 6.67

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasmodium falciparum CHEMBL364	EC50	6.67	6.525	215.0	2
Protein RecA CHEMBL1741171	EC50	6.38	6.38	420.0	1
Unchecked CHEMBL612545	IC50	5.6	5.47	2521.0	2
Heat shock protein HSP90 CHEMBL2095165	IC50	5.3	5.27	5000.0	2
Nuclear receptor subfamily 4immunitygroup A member 1 CHEMBL1293229	IC50	5.07	5.07	8467.6	1
Zinc finger protein mex-5 CHEMBL1293319	EC50	4.46	4.46	34282.0	1
RNA-binding protein pos-1 CHEMBL1293304	EC50	4.37	4.37	42526.0	1
Tyrosyl-DNA phosphodiesterase 2 CHEMBL2169736	IC50	4.31	4.31	49154.0	1
Fibrinogen beta chain CHEMBL2048	IC50	4.26	4.26	54358.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasmodium falciparum	EC50	=	215.0	nM	6.67	NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati...	18579783
Plasmodium falciparum	EC50	=	418.0	nM	6.38	NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ...	18579783
Protein RecA	EC50	=	420.0	nM	6.38	PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh...	-
Unchecked	IC50	=	2521.0	nM	5.6	PubChem BioAssay. Fluorescence-based biochemical high throughput screening dose ...	-
Unchecked	IC50	=	4596.0	nM	5.34	PubChem BioAssay. Counterscreen for inhibitors of Crimean-Congo Hemorrhagic Feve...	-
Heat shock protein HSP90	IC50	=	5000.0	nM	5.3	Inhibition of Hsp90 in human MCF7 cells assessed as Her2 level after 24 hrs by W...	18571929
Heat shock protein HSP90	IC50	=	5800.0	nM	5.24	Inhibition of Hsp90 in human MCF7 cell lysates assessed as interaction with Cy3b...	18571929
Nuclear receptor subfamily 4immunitygroup A member 1	IC50	=	8467.6	nM	5.07	PUBCHEM_BIOASSAY: High Throughput Fluorescence Polarization Screen for Bcl-B Phe...	-
Zinc finger protein mex-5	EC50	=	34282.0	nM	4.46	PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Iden...	-
RNA-binding protein pos-1	EC50	=	42526.0	nM	4.37	PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Iden...	-
Tyrosyl-DNA phosphodiesterase 2	IC50	=	49154.0	nM	4.31	PubChem BioAssay. Epi Absorbance-based biochemical high throughput dose response...	-
Fibrinogen beta chain	IC50	=	54358.0	nM	4.26	PubChem BioAssay. Fluorescence polarization-based biochemical high throughput do...	-

Literature References

PubMed	DOI	Target Context	# Activities
18571929	10.1016/j.bmc.2008.05.047	Heat shock protein HSP90	2
18579783	10.1073/pnas.0802982105	Plasmodium falciparum	2
18579783	10.1073/pnas.0802982105	Unchecked	1
18579783	10.1073/pnas.0802982105	Huh-7	1
22096101	10.1126/science.1211936	Plasmodium yoelii	1
-	10.6019/EOS300108	HepG2	1

Data from ChEMBL 36 via Core Engine