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Compound Detail

CHEMBL4452527

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NC(=O)CC[C@H](NC(=O)[C@@H]1CC[C@@H]2CCN(C(=O)CCCCCC#Cc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)C[C@H](NC(=O)c3cc4cc(C(F)(F)P(=O)(O)O)ccc4[nH]3)C(=O)N21)C(=O)NC(c1ccccc1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4452527
Phase Preclinical
Structure Type MOL
InChI Key JKCSCHXVWPSGBG-OPKPGBGESA-N
5
Targets
12
Activities
3
Assay Types
2
PK Parameters
20
Publications
0
Known Names

Molecular Properties

1158.2
MW (Da)

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula C59H62F2N9O12P
MW 1158.17

Activity Summary

Kd 6 meas. best 7.36
IC50 5 meas. best 7.89
Ki 1 meas. best 7.93

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Signal transducer and activator of transcription 3
CHEMBL4026
 Ki 7.93 7.93 11.7 1
Unchecked
CHEMBL612545
 IC50 7.89 6.9733 13.0 3
Signal transducer and activator of transcription 3
CHEMBL4026
 Kd 7.36 7.36 44.0 2
SU-DHL-1
CHEMBL2366200
 IC50 6.21 5.84 610.0 2
Signal transducer and activator of transcription 4
CHEMBL4523296
 Kd 6.0 6.0 1000.0 2
Signal transducer and activator of transcription 1-alpha/beta
CHEMBL6101
 Kd 6.0 6.0 1000.0 2

Pharmacokinetic Data

Parameter Value Units Species
T1/2 22.0 hr -
T1/2 4.0 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Signal transducer and activator of transcription 3 Ki = 11.7 nM 7.93 Binding affinity to recombinant STAT3 (unknown origin) assessed as inhibition co... 34141084
Unchecked IC50 = 13.0 nM 7.89 Antiproliferative activity against human MOLM16 cells assessed as reduction in c... 31747516
Signal transducer and activator of transcription 3 Kd = 44.0 nM 7.36 Binding affinity to recombinant human His/SUMO-tagged STAT3 (127 to 688 residues... 31747516
Signal transducer and activator of transcription 3 Kd = 44.0 nM 7.36 Binding affinity to His-SUMO-tagged human STAT3 (127 to 688 residues) expressed ... 35658428
Unchecked IC50 = 180.0 nM 6.75 Antiproliferative activity against human MOLM-16 cells assessed as cell growth i... 34141084
Unchecked IC50 = 530.0 nM 6.28 Antiproliferative activity against human SUP-M2 cells assessed as cell growth in... 34141084
SU-DHL-1 IC50 = 610.0 nM 6.21 Antiproliferative activity against human SUDHL1 cells assessed as reduction in c... 31747516
Signal transducer and activator of transcription 1-alpha/beta Kd = 1000.0 nM 6.0 Binding affinity to recombinant human His/SUMO-tagged STAT1 (132 to 713 residues... 31747516
Signal transducer and activator of transcription 4 Kd = 1000.0 nM 6.0 Binding affinity to recombinant human His/SUMO-tagged STAT4 (133 to 705 residues... 31747516
Signal transducer and activator of transcription 1-alpha/beta Kd = 1000.0 nM 6.0 Binding affinity to His-tagged human STAT1 (132 to 713 residues) expressed in Es... 35658428
Signal transducer and activator of transcription 4 Kd = 1000.0 nM 6.0 Binding affinity to His-MBP-tagged human STAT4 (133 to 705 residues) expressed i... 35658428
SU-DHL-1 IC50 = 3400.0 nM 5.47 Antiproliferative activity against human SU-DHL-1 cells assessed as cell growth ... 34141084

Literature References

PubMed DOI Target Context # Activities
38466231 10.1021/acs.jmedchem.3c02371 Unchecked 15
31747516 10.1021/acs.jmedchem.9b01530 Unchecked 14
34141084 10.1021/acsmedchemlett.1c00155 Unchecked 14
38466231 10.1021/acs.jmedchem.3c02371 Protein cereblon/STAT3 14
34141084 10.1021/acsmedchemlett.1c00155 ADMET 12
31747516 10.1021/acs.jmedchem.9b01530 Mus musculus 5
34141084 10.1021/acsmedchemlett.1c00155 Protein cereblon/STAT1 4
34141084 10.1021/acsmedchemlett.1c00155 Protein cereblon/STAT3 4
31747516 10.1021/acs.jmedchem.9b01530 Protein cereblon/STAT3 4
34141084 10.1021/acsmedchemlett.1c00155 Protein cereblon/STAT6 4
34411892 10.1016/j.ejmech.2021.113749 Protein cereblon/STAT3 4
34141084 10.1021/acsmedchemlett.1c00155 Protein cereblon/STAT2 3
38466231 10.1021/acs.jmedchem.3c02371 Pfeiffer 3
34141084 10.1021/acsmedchemlett.1c00155 Protein cereblon/STAT5A 3
38466231 10.1021/acs.jmedchem.3c02371 Mus musculus 3
34141084 10.1021/acsmedchemlett.1c00155 Signal transducer and activator of transcription 3 2
31747516 10.1021/acs.jmedchem.9b01530 Protein cereblon/STAT1 2
31747516 10.1021/acs.jmedchem.9b01530 Protein cereblon/STAT6 2
31747516 10.1021/acs.jmedchem.9b01530 Protein cereblon/STAT5A 2
31747516 10.1021/acs.jmedchem.9b01530 Protein cereblon/STAT4 2

Data from ChEMBL 36 via Core Engine