Compound Detail

CHEMBL200102

PU-H71

🧪 Phase II

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🧪 Phase II

CC(C)NCCCn1c(Sc2cc3c(cc2I)OCO3)nc2c(N)ncnc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL200102
Name	PU-H71
Phase	Phase II
Structure Type	MOL
InChI Key	SUPVGFZUWFMATN-UHFFFAOYSA-N

Known Names

PU-H 71 PU-H-71 Pu-h71 PUH-71 Zelavespib

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Indications

Molecular Properties

512.4

MW (Da)

3.28

ALogP

HBA

HBD

100.1

PSA (Å²)

0.37

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Chirality	Achiral

Flags

Natural Product

Extended Properties

Molecular Formula	C18H21IN6O2S
MW	512.38
Aromatic Rings	3
Heavy Atoms	28
NP-Likeness	-0.99

Indications

Myeloproliferative Disorders Breast Neoplasms

Activity Summary

IC50 30 meas. best 7.58

EC50 9 meas. best 8.0

Kd 3 meas. best 8.12

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Heat shock protein HSP 90-alpha CHEMBL3880	Kd	8.12	8.12	7.6	1
Heat shock protein HSP 90-alpha CHEMBL3880	EC50	8.0	7.61	10.0	2
Heat shock protein HSP 90-beta CHEMBL4303	EC50	7.99	6.96	10.2	6
Endoplasmin CHEMBL1075323	IC50	7.58	6.9933	26.0	3
Endoplasmin CHEMBL1075323	Kd	7.52	7.52	30.0	1
Endoplasmin CHEMBL4748	IC50	7.52	7.52	30.0	1
Unchecked CHEMBL612545	EC50	7.51	7.51	30.8	1
Heat shock protein HSP 90-beta CHEMBL4303	IC50	7.38	7.3533	42.0	3
Heat shock protein HSP90 CHEMBL2095165	IC50	7.37	7.295	43.0	2
Heat shock protein HSP 90-alpha CHEMBL3880	IC50	7.37	7.1867	43.0	6
SK-BR-3 CHEMBL613834	IC50	7.3	7.3	50.0	1
Unchecked CHEMBL612545	IC50	7.29	7.29	51.0	1
MDA-MB-468 CHEMBL614335	IC50	7.24	7.2	58.0	2
MCF7 CHEMBL387	IC50	7.05	7.05	90.0	1
Receptor tyrosine-protein kinase erbB-2 CHEMBL1824	IC50	7.0	7.0	100.0	1
Heat shock protein 75 kDa, mitochondrial CHEMBL1075132	IC50	6.72	6.5567	192.0	6
HeLa CHEMBL399	IC50	6.64	6.64	226.5	1
Heat shock protein 75 kDa, mitochondrial CHEMBL1075132	Kd	6.62	6.62	240.0	1
PC-3 CHEMBL390	IC50	6.44	6.44	363.0	1
MRC5 CHEMBL614181	IC50	6.0	6.0	1000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Heat shock protein HSP 90-alpha	Kd	=	7.62	nM	8.12	Recombinant Hsp90 [His-Tev-huHsp90-alpha (9-236)] was immobilized on a Biacore C...	-
Heat shock protein HSP 90-alpha	EC50	=	10.0	nM	8.0	biochemical assay: The biochemical assay tests competitive binding of compounds ...	-
Heat shock protein HSP 90-beta	EC50	=	10.2	nM	7.99	Inhibitory activity against Hsp90 in human breast cancer MDA-MB-468 cell line	16392823
Heat shock protein HSP 90-beta	EC50	=	16.0	nM	7.8	Inhibition of Hsp90	19017562
Heat shock protein HSP 90-beta	EC50	=	16.1	nM	7.79	Inhibitory activity against Hsp90 in human breast cancer SKBr3 cell line	16392823
Endoplasmin	IC50	=	26.0	nM	7.58	Displacement of Cy3B-GM from recombinant Grp94 (unknown origin) after 24 hrs by ...	25901531
Endoplasmin	Kd	=	30.0	nM	7.52	Binding affinity to GRP94 (unknown origin) assessed as dissociation constant inc...	37307624
Endoplasmin	IC50	=	30.0	nM	7.52	Displacement of 5-(3-(3-(6-amino-8-(6-iodobenzo[d][1,3]dioxol-5-ylthio)-9H-purin...	23965125
Unchecked	EC50	=	30.8	nM	7.51	Binding to JNPL3 brain Hsp90: The assay buffer (HFB) contained 20 mM HEPES (K) p...	-
Heat shock protein HSP 90-beta	IC50	=	42.0	nM	7.38	Displacement of 5-(3-(3-(6-amino-8-(6-iodobenzo[d][1,3]dioxol-5-ylthio)-9H-purin...	23965125
Heat shock protein HSP 90-beta	IC50	=	42.0	nM	7.38	Displacement of Cy3B-GM from recombinant Hsp90beta (unknown origin) after 24 hrs...	25901531
Heat shock protein HSP90	IC50	=	43.0	nM	7.37	Inhibition of Hsp90 in human MCF7 cell lysates assessed as interaction with Cy3b...	18571929
Heat shock protein HSP 90-alpha	IC50	=	43.0	nM	7.37	Displacement of 5-(3-(3-(6-amino-8-(6-iodobenzo[d][1,3]dioxol-5-ylthio)-9H-purin...	23965125
Heat shock protein HSP 90-alpha	IC50	=	43.0	nM	7.37	Displacement of Cy3B-GM from recombinant Hsp90alpha (unknown origin) after 24 hr...	25901531
Heat shock protein HSP 90-beta	IC50	=	50.0	nM	7.3	Inhibition of Her2 degradation in human breast cancer SKBr3 cell line	16392823
SK-BR-3	IC50	=	50.0	nM	7.3	Growth inhibition in human breast cancer SKBr3 cell line using SRB	16392823
Heat shock protein HSP 90-beta	EC50	=	50.0	nM	7.3	Inhibition of Hsp90 in human SKBR3 cells assessed as Her2 degradation	19017562
Unchecked	IC50	=	51.0	nM	7.29	Inhibition of Hsp90 (unknown origin)	37839344
Heat shock protein HSP 90-alpha	IC50	=	51.0	nM	7.29	Inhibition of FITC-labeled geldanamycin binding to human Hsp90alpha by fluoresce...	27914802
MDA-MB-468	IC50	=	58.0	nM	7.24	Growth inhibition in human breast cancer MDA-MB-468 cell line using SRB	16392823

Literature References

PubMed	DOI	Target Context	# Activities
27914802	10.1016/j.bmcl.2016.11.062	NON-PROTEIN TARGET	64
17603540	10.1038/nchembio.2007.10	Heat shock protein HSP 90-beta	24
32068404	10.1021/acs.jmedchem.9b01420	Heat shock protein 75 kDa, mitochondrial	10
16392823	10.1021/jm0508078	Heat shock protein HSP 90-beta	7
17603540	10.1038/nchembio.2007.10	ADMET	6
17603540	10.1038/nchembio.2007.10	NCI-H417	5
-	10.6019/CHEMBL3885741	Heat shock protein HSP 90-alpha	3
34267888	10.1021/acsmedchemlett.1c00213	Endoplasmin	3
29110989	10.1016/j.bmcl.2017.10.036	Cell cycle histidine kinase CckA	3
31839539	10.1016/j.bmcl.2019.126809	Unchecked	2
34267888	10.1021/acsmedchemlett.1c00213	Unchecked	2
27914802	10.1016/j.bmcl.2016.11.062	Heat shock protein HSP 90-alpha	2
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
16392823	10.1021/jm0508078	MDA-MB-468	2
29110989	10.1016/j.bmcl.2017.10.036	Histidine protein kinase DivJ	2
-	10.6019/CHEMBL4808148	Histone deacetylase 6	2
29110989	10.1016/j.bmcl.2017.10.036	Virulence sensor histidine kinase PhoQ	2
19017562	10.1016/j.bmc.2008.10.087	Heat shock protein HSP 90-beta	2
18571929	10.1016/j.bmc.2008.05.047	Heat shock protein HSP90	2
34267888	10.1021/acsmedchemlett.1c00213	Heat shock protein HSP 90-alpha	2

Data from ChEMBL 36 via Core Engine