Compound Detail

CHEMBL101892

SANGIVAMYCIN

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NC(=O)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL101892
Name	SANGIVAMYCIN
Phase	Preclinical
Structure Type	MOL
InChI Key	OBZJZDHRXBKKTJ-JTFADIMSSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

309.3

MW (Da)

-2.28

ALogP

HBA

HBD

169.7

PSA (Å²)

0.42

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula	C12H15N5O5
MW	309.28
Aromatic Rings	2
Heavy Atoms	22
NP-Likeness	0.81

Activity Summary

IC50 18 meas. best 8.52

Ki 5 meas. best 6.75

Kd 2 meas. best 5.49

EC50 1 meas. best 7.19

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
L1210 CHEMBL386	IC50	8.52	8.52	3.0	1
Human betaherpesvirus 5 CHEMBL371	IC50	7.52	7.0867	30.0	3
Vaccinia virus CHEMBL613493	EC50	7.19	7.19	65.0	1
KB CHEMBL398	IC50	7.1	7.1	80.0	1
ADMET CHEMBL612558	IC50	7.1	6.1067	80.0	3
Rhodopsin kinase GRK1 CHEMBL5607	Ki	6.75	6.75	180.0	1
Adenosine kinase CHEMBL3589	IC50	6.33	6.33	470.0	2
Heat shock cognate 71 kDa protein CHEMBL1275223	Kd	5.49	5.485	3235.9	2
HFF CHEMBL614071	IC50	5.1	5.1	8000.0	1
Unchecked CHEMBL612545	Ki	5.0	4.5	10000.0	2
Protein kinase C (PKC) CHEMBL2094266	IC50	4.96	4.96	11000.0	1
Human alphaherpesvirus 1 CHEMBL377	IC50	4.89	4.89	13000.0	1
Adenosine kinase CHEMBL4523271	IC50	4.78	4.78	16500.0	1
Histone-lysine N-methyltransferase, H3 lysine-79 specific CHEMBL1795117	IC50	4.58	4.58	26000.0	1
Unchecked CHEMBL612545	IC50	4.3	4.3	50000.0	1
Beta-adrenergic receptor kinase 1 CHEMBL4079	Ki	4.17	4.17	67000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
L1210	IC50	=	3.0	nM	8.52	In vitro cytotoxicity was evaluated against the L1210 Murine leukemic cells	2913300
Human betaherpesvirus 5	IC50	=	30.0	nM	7.52	Antiviral activity against Human Cytomegalovirus (HCMV) replication in a plaque ...	8632411
Human betaherpesvirus 5	IC50	=	30.0	nM	7.52	Antiviral activity of the compound was evaluated against the Human cytomegalo vi...	2913300
Vaccinia virus	EC50	=	65.0	nM	7.19	Antiviral activity against Vaccinia virus infected in human HFF cells measured a...	36961984
KB	IC50	=	80.0	nM	7.1	Cytotoxic activity tested against exponentially growing KB cells, determined by ...	8632411
ADMET	IC50	=	80.0	nM	7.1	Cytotoxicity was evaluated against the Human diploid cells (HFF)	2913300
Rhodopsin kinase GRK1	Ki	=	180.0	nM	6.75	Inhibition of rhodopsin kinase	17371872
ADMET	IC50	=	200.0	nM	6.7	Cytotoxicity was evaluated in Human neoplastic cell line (KB)	2913300
Adenosine kinase	IC50	=	470.0	nM	6.33	Inhibition of human adenosine kinase activity	11958989
Adenosine kinase	IC50	=	470.0	nM	6.33	Inhibition of recombinant human adenosine kinase	10956196
Human betaherpesvirus 5	IC50	=	600.0	nM	6.22	Tested in vitro for antiviral activity against human cytomegalovirus (HCMV) in p...	2175356
Heat shock cognate 71 kDa protein	Kd	=	3235.94	nM	5.49	Binding affinity to human truncated HSC70 NBD (1 to 381 residues) by SPR analysi...	27119979
Heat shock cognate 71 kDa protein	Kd	=	3300.0	nM	5.48	Binding affinity to human truncated HSC70 NBD (1 to 381 residues) by SPR analysi...	27119979
HFF	IC50	=	8000.0	nM	5.1	Tested in vitro for cytotoxicity against the normal human diploid cells (HFF cel...	2175356
Unchecked	Ki	=	10000.0	nM	5.0	Inhibition of PKC	17371872
Protein kinase C (PKC)	IC50	=	11000.0	nM	4.96	Inhibition of rat brain PKC	1874734
Human alphaherpesvirus 1	IC50	=	13000.0	nM	4.89	Tested in vitro for antiviral activity against HSV-1 in plaque reduction assay.	2175356
Adenosine kinase	IC50	=	16500.0	nM	4.78	Inhibition of wild-type N-terminal TEV cleavage site-fused/His-tagged Mycobacter...	31002508
Histone-lysine N-methyltransferase, H3 lysine-79 specific	IC50	=	26000.0	nM	4.58	Inhibition of DOT1L (unknown origin) using chicken nucleosome as substrate in pr...	27485386
ADMET	IC50	=	30000.0	nM	4.52	Tested in vitro for cytotoxicity against the human neoplastic cell line (KB cell...	2175356

Literature References

PubMed	DOI	Target Context	# Activities
17371872	10.1074/jbc.m701362200	Unchecked	49
17371872	10.1074/jbc.m701362200	Molecular identity unknown	25
17371872	10.1074/jbc.m701362200	Transcription factor Jun	9
17371872	10.1074/jbc.m701362200	c-Jun N-terminal kinase, JNK	4
3820218	10.1021/jm00386a007	L1210	3
6827526	10.1021/jm00355a006	L1210	3
17371872	10.1074/jbc.m701362200	Bcl-2-like protein 1	2
3820218	10.1021/jm00386a007	Coxsackievirus B4	2
11958989	10.1016/s0960-894x(02)00042-2	Adenosine kinase	2
3820218	10.1021/jm00386a007	Vesicular stomatitis virus	2
2175356	10.1021/jm00174a011	Human betaherpesvirus 5	2
27119979	10.1021/acs.jmedchem.5b02001	Heat shock cognate 71 kDa protein	2
17371872	10.1074/jbc.m701362200	NON-PROTEIN TARGET	2
2175356	10.1021/jm00174a011	Human alphaherpesvirus 1	2
2175356	10.1021/jm00174a011	ADMET	2
26883470	10.1021/acs.jnatprod.5b00987	Unchecked	2
30964283	10.1021/acs.jmedchem.9b00182	Plasmodium falciparum	2
2913300	10.1021/jm00122a019	ADMET	2
6699874	10.1021/jm00369a010	Coxsackievirus B4	2
6699874	10.1021/jm00369a010	Vesicular stomatitis virus	2

Data from ChEMBL 36 via Core Engine