Compound Detail

CHEMBL591429

PAC-1

Phase I

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Phase I

C=CCc1cccc(/C=N/NC(=O)CN2CCN(Cc3ccccc3)CC2)c1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL591429
Name	PAC-1
Phase	Phase I
Structure Type	MOL
InChI Key	YQNRVGJCPCNMKT-LFVJCYFKSA-N

Known Names

Pac-1 Procaspase-activating compound 1

453

Targets

716

Activities

Assay Types

PK Parameters

Publications

Known Names

Indications

Molecular Properties

392.5

MW (Da)

2.39

ALogP

HBA

HBD

68.2

PSA (Å²)

0.41

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Chirality	Achiral

Flags

Natural Product

Extended Properties

Molecular Formula	C23H28N4O2
MW	392.50
Aromatic Rings	2
Heavy Atoms	29
NP-Likeness	-1.36

Indications

Astrocytoma Glioblastoma Uveal Melanoma

Activity Summary

IC50 704 meas. best 8.52

EC50 9 meas. best 6.66

Kd 3 meas. best 8.89

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
No relevant target CHEMBL2362975	Kd	8.89	7.85	1.3	3
NON-PROTEIN TARGET CHEMBL3879801	IC50	8.52	5.9429	3.0	7
KE-37 CHEMBL2366287	IC50	6.67	6.645	214.7	2
Caspase-3 CHEMBL2334	EC50	6.66	6.0675	220.0	4
Caspase-3 CHEMBL2334	IC50	6.46	5.75	350.0	6
NCI-H226 CHEMBL614740	IC50	6.46	5.9	350.0	3
Unchecked CHEMBL612545	EC50	6.39	6.39	410.0	1
CCRF-CEM CHEMBL382	IC50	6.25	6.25	566.3	1
NALM-6 CHEMBL614187	IC50	6.15	6.15	703.1	1
786-0 CHEMBL613102	IC50	6.13	6.13	738.6	1
PANC-03-27 CHEMBL1075557	IC50	6.12	6.12	759.7	1
HAL-01 CHEMBL2366142	IC50	6.1	6.1	788.3	1
COLO-679 CHEMBL1075426	IC50	6.09	6.09	803.3	1
MKN-45 CHEMBL614354	IC50	6.09	5.705	820.0	2
LOUCY CHEMBL2366252	IC50	6.08	6.08	823.0	1
HT-29 CHEMBL384	IC50	6.08	5.8667	830.0	6
A-375 CHEMBL613859	IC50	6.06	6.06	868.9	1
LC-2-ad CHEMBL2366260	IC50	6.05	6.05	898.0	1
CHP-126 CHEMBL2366137	IC50	6.04	6.04	917.5	1
697 CHEMBL2366253	IC50	6.04	6.04	910.3	1
HL-60 CHEMBL383	IC50	6.04	5.085	920.0	2
REH CHEMBL2366320	IC50	6.03	6.03	944.3	1
Daudi CHEMBL614281	IC50	6.02	6.02	946.5	1
NH-12 CHEMBL2366263	IC50	6.01	6.01	986.6	1
ST486 CHEMBL2366293	IC50	6.01	6.01	966.8	1
G-401 CHEMBL613509	IC50	6.0	6.0	1007.0	1
SUP-T1 CHEMBL614940	IC50	6.0	6.0	1001.6	1
T84 CHEMBL613531	IC50	5.99	5.99	1033.3	1
RPMI-6666 CHEMBL2366187	IC50	5.98	5.98	1036.5	1
PF-382 CHEMBL2366235	IC50	5.97	5.97	1058.9	1
BC1 cell line CHEMBL614277	IC50	5.96	5.96	1098.5	1
JIYOYE CHEMBL614588	IC50	5.96	5.96	1096.0	1
LCLC-103H cell line CHEMBL614066	IC50	5.95	5.95	1125.0	1
KYSE-410 CHEMBL1075487	IC50	5.93	5.93	1180.5	1
HCC 2998 CHEMBL613855	IC50	5.93	5.93	1179.1	1
SNG-M CHEMBL1075582	IC50	5.92	5.92	1215.3	1
J-RT3-T3-5 CHEMBL2366219	IC50	5.92	5.92	1195.3	1
MC116 CHEMBL2366256	IC50	5.92	5.92	1212.3	1
G-361 CHEMBL614036	IC50	5.92	5.92	1187.6	1
NCI-H358 CHEMBL614135	IC50	5.91	5.91	1244.5	1
C8166 CHEMBL614533	IC50	5.91	5.91	1217.9	1
L-428 CHEMBL2366233	IC50	5.88	5.88	1328.2	1
IGROV-1 CHEMBL613984	IC50	5.87	5.87	1335.8	1
LCLC-97TM1 CHEMBL1075489	IC50	5.85	5.85	1424.8	1
BL-41 CHEMBL2366173	IC50	5.84	5.84	1450.4	1
CTB-1 CHEMBL2366344	IC50	5.84	5.84	1436.9	1
HuCCT-1 CHEMBL614581	IC50	5.84	5.84	1459.4	1
CESS CHEMBL2366361	IC50	5.83	5.83	1488.8	1
ES6 CHEMBL2366373	IC50	5.83	5.83	1487.1	1
UO-31 CHEMBL614388	IC50	5.82	5.82	1513.8	1

Pharmacokinetic Data

Parameter	Value	Units	Species
AUC	3505.0	ng.hr.mL-1	Mus musculus
AUC	526.67	ng.hr.mL-1	Mus musculus
F	15.1	%	Mus musculus
T1/2	2.1	hr	Canis lupus familiaris
T1/2	0.41	hr	Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
No relevant target	Kd	=	1.28	nM	8.89	Metal chelating activity of the compound assessed as zinc complex formation afte...	25856364
NON-PROTEIN TARGET	IC50	=	3.0	nM	8.52	Cytotoxicity against human colon cancer cells after 24 hrs by MTS/PMS assay	16936720
No relevant target	Kd	=	42.0	nM	7.38	Metal chelating activity of the compound assessed as zinc affinity by UV spectro...	23859779
No relevant target	Kd	=	52.0	nM	7.28	Binding affinity to zinc assessed as formation of zinc-compound complex by EGTA ...	19708658
KE-37	IC50	=	214.66	nM	6.67	SANGER: Inhibition of human KE-37 cell growth in a cell viability assay.	-
Caspase-3	EC50	=	220.0	nM	6.66	procaspase-3 activation: Procaspase-3 was recombinantly expressed in E. coli wit...	-
Caspase-3	EC50	=	220.0	nM	6.66	Activation of N-terminal His6-tagged recombinant procaspase-3 expressed in Esche...	16936720
KE-37	IC50	=	241.66	nM	6.62	Anticancer activity against human KE-37 cells assessed as reduction in cell viab...	33774345
Caspase-3	IC50	=	350.0	nM	6.46	Activation of procaspase-3-mediated human NCI-H226 cell death after 24 hrs by MT...	16936720
NCI-H226	IC50	=	350.0	nM	6.46	Antitumor activity against human NCI-H226 cells assessed as cell growth inhibiti...	36858050
Unchecked	EC50	=	410.0	nM	6.39	Activation of procaspase-3 (unknown origin)	32898763
CCRF-CEM	IC50	=	566.29	nM	6.25	SANGER: Inhibition of human CCRF-CEM cell growth in a cell viability assay.	-
NALM-6	IC50	=	703.06	nM	6.15	SANGER: Inhibition of human NALM-6 cell growth in a cell viability assay.	-
786-0	IC50	=	738.6	nM	6.13	SANGER: Inhibition of human 786-0 cell growth in a cell viability assay.	-
PANC-03-27	IC50	=	759.67	nM	6.12	SANGER: Inhibition of human PANC-03-27 cell growth in a cell viability assay.	-
HAL-01	IC50	=	788.3	nM	6.1	SANGER: Inhibition of human HAL-01 cell growth in a cell viability assay.	-
MKN-45	IC50	=	820.0	nM	6.09	Cytotoxicity against human MKN45 cells after 72 hrs by MTT assay	23838381
NON-PROTEIN TARGET	IC50	=	820.0	nM	6.09	Cytotoxicity against human MKN45 cells after 72 hrs by MTT assay	26897090
COLO-679	IC50	=	803.34	nM	6.09	SANGER: Inhibition of human COLO-679 cell growth in a cell viability assay.	-
LOUCY	IC50	=	823.04	nM	6.08	SANGER: Inhibition of human LOUCY cell growth in a cell viability assay.	-

Literature References

PubMed	DOI	Target Context	# Activities
30006065	10.1016/j.bmcl.2018.07.015	Caspase-3	50
16936720	10.1038/nchembio814	Caspase-3	22
16936720	10.1038/nchembio814	HL-60	15
23859779	10.1016/j.bmc.2013.06.037	PC-12	8
16936720	10.1038/nchembio814	NCI-H226	5
25856364	10.1021/acs.jmedchem.5b00413	Mus musculus	5
19708658	10.1021/jm900722z	U-937	5
16936720	10.1038/nchembio814	Mus musculus	4
25856364	10.1021/acs.jmedchem.5b00413	U-937	4
25856364	10.1021/acs.jmedchem.5b00413	NON-PROTEIN TARGET	4
27578248	10.1016/j.bmcl.2016.08.065	E3 ubiquitin-protein ligase XIAP	4
19708658	10.1021/jm900722z	Caspase-3	3
27578248	10.1016/j.bmcl.2016.08.065	MDA-MB-231	2
16936720	10.1038/nchembio814	ACHN	2
25856364	10.1021/acs.jmedchem.5b00413	Liver microsome	2
31015910	10.1039/C8MD00624E	U-937	2
27578248	10.1016/j.bmcl.2016.08.065	MDA-MB-453	2
27578248	10.1016/j.bmcl.2016.08.065	BT-549	2
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
23859779	10.1016/j.bmc.2013.06.037	No relevant target	2

Data from ChEMBL 36 via Core Engine