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Compound Detail

CHEMBL3343410

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CC[P@@]1(=O)O[C@H]([C@H]2COC(C)(C)O2)[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3343410
Phase Preclinical
Structure Type MOL
InChI Key YDBHENJAGLBQMF-ZAHCLZMSSA-N
3
Targets
16
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

336.3
MW (Da)
1.67
ALogP
7
HBA
1
HBD
83.5
PSA (Ų)
0.77
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H25O7P
MW 336.32
Aromatic Rings 0
Heavy Atoms 22
NP-Likeness 0.93

Activity Summary

Ki 12 meas. best 7.72
IC50 4 meas. best 5.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SNB-75
CHEMBL614451
 Ki 7.72 7.49 19.0 3
C6
CHEMBL614657
 Ki 7.6 7.5 25.0 3
NON-PROTEIN TARGET
CHEMBL3879801
 Ki 7.19 6.6433 64.0 6
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.6 5.51 2500.0 2
SNB-75
CHEMBL614451
 IC50 5.31 5.31 4920.0 1
C6
CHEMBL614657
 IC50 5.06 5.06 8660.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SNB-75 Ki = 19.0 nM 7.72 Antimigratory activity against human SNB75 cells on matrix containing fibronecti... 25211466
C6 Ki = 25.0 nM 7.6 Antimigratory activity against rat C6 cells on matrix containing laminin after 2... 25211466
C6 Ki = 27.0 nM 7.57 Antimigratory activity against rat C6 cells on matrix containing fibronectin aft... 25211466
SNB-75 Ki = 27.0 nM 7.57 Antimigratory activity against human SNB75 cells on matrix containing laminin af... 25211466
C6 Ki = 47.0 nM 7.33 Antimigratory activity against rat C6 cells on matrix containing vitronectin aft... 25211466
NON-PROTEIN TARGET Ki = 64.0 nM 7.19 Antimigratory activity against human Gli7 cells on matrix containing fibronectin... 25211466
SNB-75 Ki = 66.0 nM 7.18 Antimigratory activity against human SNB75 cells on matrix containing vitronecti... 25211466
NON-PROTEIN TARGET Ki = 100.0 nM 7.0 Antimigratory activity against human Gli4 cells on matrix containing fibronectin... 25211466
NON-PROTEIN TARGET Ki = 194.0 nM 6.71 Antimigratory activity against human Gli4 cells on matrix containing vitronectin... 25211466
NON-PROTEIN TARGET Ki = 239.0 nM 6.62 Antimigratory activity against human Gli4 cells on matrix containing laminin aft... 25211466
NON-PROTEIN TARGET Ki = 438.0 nM 6.36 Antimigratory activity against human Gli7 cells on matrix containing vitronectin... 25211466
NON-PROTEIN TARGET Ki = 1048.0 nM 5.98 Antimigratory activity against human Gli7 cells on matrix containing laminin aft... 25211466
NON-PROTEIN TARGET IC50 = 2500.0 nM 5.6 Antiproliferative activity against human Gli7 cells after 48 to 72 hrs by MTT as... 25211466
NON-PROTEIN TARGET IC50 = 3800.0 nM 5.42 Antiproliferative activity against human Gli4F11 cells after 48 to 72 hrs by MTT... 25211466
SNB-75 IC50 = 4920.0 nM 5.31 Antiproliferative activity against human SNB75 cells after 48 to 72 hrs by MTT a... 25211466
C6 IC50 = 8660.0 nM 5.06 Antiproliferative activity against rat C6 cells after 48 to 72 hrs by MTT assay 25211466

Literature References

PubMed DOI Target Context # Activities
25211466 10.1021/jm500522y NON-PROTEIN TARGET 11
25211466 10.1021/jm500522y C6 4
25211466 10.1021/jm500522y SNB-75 4
25211466 10.1021/jm500522y A-431 1
25211466 10.1021/jm500522y MDA-MB-231 1
25211466 10.1021/jm500522y MDA-MB-435 1
25211466 10.1021/jm500522y DU-145 1

Data from ChEMBL 36 via Core Engine