SCHEMBL9235487

SCHEMBL9235487

Cc1cc([N+](=O)[O-])cc(NC(=S)NC(=O)c2ccccc2)c1O

nearest known ligand 0.76

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
PDPK1 O15530 2/20 0.76
CYTH3 O43739 2/20 0.76
AKT1 P31749 2/20 0.76
MAPT P10636 6/20 0.65
RAB9A P51151 5/20 0.65
ALDH1A1 P00352 5/20 0.65
HPGD P15428 1/20 0.65
EPHX1 P07099 2/20 0.61
NPC1 O15118 3/20 0.59
L3MBTL1 Q9Y468 2/20 0.59
POLB P06746 2/20 0.59
NPSR1 Q6W5P4 1/20 0.55
RXFP1 Q9HBX9 1/20 0.55
MEN1 O00255 2/20 0.53
KMT2A Q03164 2/20 0.53
GAA P10253 1/20 0.53

Click a target to see other patent compounds predicted against it — the reverse direction, in place.

Similar compounds — the chemically nearest patent molecules

Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.

Compoundsimilaritytop predictedshared targets
SCHEMBL9289577 0.86 PDPK1 (1.00) PDPK1CYTH3AKT1MAPTRAB9A
SCHEMBL10064402 0.81 EPHX1 (0.63) PDPK1CYTH3AKT1MAPTRAB9A
SCHEMBL28433444 0.80 RAB9A (0.72) PDPK1CYTH3AKT1MAPTRAB9A
SCHEMBL14096601 0.80 ALDH1A1 (0.71) MAPTRAB9AALDH1A1HPGDEPHX1
SCHEMBL9284002 0.79 EPHX1 (0.60) PDPK1CYTH3AKT1MAPTRAB9A
SCHEMBL13196961 0.79 MAPT (1.00) PDPK1CYTH3AKT1MAPTRAB9A
SCHEMBL5212053 0.79 MAPT (0.74) PDPK1CYTH3AKT1MAPTRAB9A
SCHEMBL28435408 0.78 EPHX1 (0.83) PDPK1CYTH3AKT1MAPTRAB9A
SCHEMBL9286984 0.78 PDPK1 (0.73) PDPK1CYTH3AKT1MAPTRAB9A
SCHEMBL8612483 0.77 EPHX1 (0.77) MAPTRAB9AALDH1A1HPGDEPHX1

Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.

Patent provenance — the patents this molecule appears in, and who filed them

Claimed or disclosed in 5 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9040585-B2 Small molecule antagonists of phosphatidylinositol-3,4,5-triphosphate (PIP3) and uses thereof TUFTS UNIVERSITY (US) 2015-05-26 US disclosed
US-20140187639-A1 Small Molecule Antagonists of Phosphatidylinositol-3,4,5-Triphosphate (PIP3) and Uses Thereof COUNCIL OF SCIENTIFIC AND INDUSTRIAL RESEARCH (IN) 2014-07-03 US disclosed
US-8628961-B2 Small molecule antagonists of phosphatidylinositol-3,4,5-triphosphate (PIP3) and uses thereof TUFTS UNIVERSITY (US) 2014-01-14 US disclosed
US-20120136033-A1 Small Molecule Antagonists of Phosphatidylinositol-3,4,5-Triphosphate (PIP3) and Uses Thereof PRESIDENT AND FELLOWS OF HARVARD COLLEGE (US) 2012-05-31 US disclosed
US-20120016033-A1 Small Molecule Antagonists of Phosphatidylinositol-3,4,5-Triphosphate (PIP3) and Uses Thereof COUNCIL OF SCIENTIFIC AND INDUSTRIAL RESEARCH (IN) 2012-01-19 US disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (3 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20120016033-A1 Small Molecule Antagonists of Phosphatidylinositol-3,4,5-Triphosphate (PIP3) and Uses Thereof PIP5K1A, PIP5K1B, PIP4K2A PDPK1 61/4885CYTH3 109/4885AKT1 68/4885
US-20120136033-A1 Small Molecule Antagonists of Phosphatidylinositol-3,4,5-Triphosphate (PIP3) and Uses Thereof PIP5K1A, PIP5K1B, PIP5K1C PDPK1 61/4885CYTH3 142/4885AKT1 95/4885
US-20140187639-A1 Small Molecule Antagonists of Phosphatidylinositol-3,4,5-Triphosphate (PIP3) and Uses Thereof PIP5K1A, PIP5K1B, PIP4K2A PDPK1 61/4885CYTH3 109/4885AKT1 68/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.