Compound Detail

CHEMBL65606

TMPYP4

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc2C=C4)C=C3)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL65606
Name	TMPYP4
Phase	Preclinical
Structure Type	MOL
InChI Key	ABCGFHPGHXSVKI-LWQDQPMZSA-O

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

678.8

MW (Da)

6.62

ALogP

HBA

HBD

72.9

PSA (Å²)

0.21

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C44H38N8+4
MW	678.84
Aromatic Rings	7
Heavy Atoms	52
NP-Likeness	0.07

Activity Summary

IC50 15 meas. best 6.52

Kd 3 meas. best 5.4

EC50 1 meas. best 4.79

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A549 CHEMBL392	IC50	6.52	5.6	300.0	3
Candida albicans CHEMBL366	IC50	6.39	6.39	410.0	1
Telomerase reverse transcriptase CHEMBL2916	IC50	6.26	6.18	550.0	3
HGC-27 CHEMBL1075463	IC50	5.57	5.57	2700.0	1
quadruplex DNA CHEMBL3832742	Kd	5.4	5.4	3960.0	1
HT-29 CHEMBL384	IC50	5.35	5.35	4500.0	1
MCF7 CHEMBL387	IC50	5.21	5.21	6100.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.88	4.85	13200.0	2
Unchecked CHEMBL612545	EC50	4.79	4.79	16400.0	1
CHO-K1 CHEMBL614031	IC50	4.21	4.21	61400.0	1
B16-F10 CHEMBL612656	IC50	4.11	4.11	77010.0	1
PC-3 CHEMBL390	IC50	4.02	4.02	94840.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A549	IC50	=	300.0	nM	6.52	Phototoxicity against human A549 cells incubated for 24 hrs followed by exposure...	23639546
Candida albicans	IC50	=	410.0	nM	6.39	Antifungal activity against 10'7 CFU/mL Candida albicans PC31 preincubated for 3...	23142673
Telomerase reverse transcriptase	IC50	=	550.0	nM	6.26	Inhibition of human telomerase expressed in HEK293T cells treated before telomer...	17954919
Telomerase reverse transcriptase	IC50	=	710.0	nM	6.15	Inhibition of human telomerase expressed in HEK293T cells in presence of primer ...	17954919
Telomerase reverse transcriptase	IC50	=	740.0	nM	6.13	Inhibition of human telomerase expressed in HEK293T cells treated after telomera...	17954919
A549	IC50	=	1240.0	nM	5.91	Phototoxicity against human A549 cells incubated for 24 hrs followed by UV-irrad...	23639546
HGC-27	IC50	=	2700.0	nM	5.57	Antiproliferative activity against human HGC27 cells after 96 hrs by SRB assay	19469547
quadruplex DNA	Kd	=	3960.0	nM	5.4	Binding affinity to FAM-labeled 5'-biotin-d [GCTGGGAGAAGGGGGGGCGGCGGGGCAGGGAGGGT...	33561716
HT-29	IC50	=	4500.0	nM	5.35	Antiproliferative activity against human HT-29 cells after 96 hrs by SRB assay	19469547
MCF7	IC50	=	6100.0	nM	5.21	Antiproliferative activity against human MCF7 cells after 96 hrs by SRB assay	19469547
NON-PROTEIN TARGET	IC50	=	13200.0	nM	4.88	Antiproliferative activity against human GIST882 cells after 96 hrs by SRB assay	19469547
NON-PROTEIN TARGET	IC50	=	15000.0	nM	4.82	Cytotoxicity for relative cell viability compared to untreated control in CEF ce...	12747777
Unchecked	EC50	=	16400.0	nM	4.79	Inhibition of telomerase by TRAP assay	18243701
A549	IC50	=	43100.0	nM	4.37	Cytotoxicity against human A549 cells assessed as cell viability after 72 hrs by...	22104143
CHO-K1	IC50	=	61400.0	nM	4.21	Cytotoxicity against human CHO-K1 cells assessed as reduction in cell viability ...	34046624
B16-F10	IC50	=	77010.0	nM	4.11	Cytotoxicity against mouse B16-F10 cells assessed as reduction in cell viability...	34046624
PC-3	IC50	=	94840.0	nM	4.02	Cytotoxicity against human PC3 cells assessed as reduction in cell viability mea...	34046624

Literature References

PubMed	DOI	Target Context	# Activities
34046624	10.1039/d0md00414f	CHO-K1	12
34046624	10.1039/d0md00414f	PC-3	11
30942581	10.1021/acs.jmedchem.8b01978	Unchecked	7
17954919	10.1073/pnas.0707365104	Telomerase reverse transcriptase	6
22104143	10.1016/j.bmcl.2011.10.089	Nucleic Acid	6
33561716	10.1016/j.bmc.2021.116042	Unchecked	5
23142673	10.1016/j.ejmech.2012.10.018	Candida albicans	5
19469547	10.1021/jm900424a	Nucleic Acid	4
26338364	10.1016/j.bmcl.2015.08.072	ADMET	3
33561716	10.1016/j.bmc.2021.116042	quadruplex DNA	3
23142673	10.1016/j.ejmech.2012.10.018	Nucleic Acid	3
19469547	10.1021/jm900424a	Mast/stem cell growth factor receptor Kit	2
23639546	10.1016/j.bmcl.2013.03.126	A549	2
19969395	10.1016/j.ejmech.2009.11.040	Nucleic Acid	2
12747777	10.1021/jm021060d	Unchecked	2
12747777	10.1021/jm021060d	NON-PROTEIN TARGET	2
34046624	10.1039/d0md00414f	Unchecked	1
22104143	10.1016/j.bmcl.2011.10.089	Unchecked	1
19469547	10.1021/jm900424a	HGC-27	1
19167892	10.1016/j.bmc.2008.12.056	Unchecked	1

Data from ChEMBL 36 via Core Engine