SCHEMBL3450086

SCHEMBL3450086

CC(N)c1nc2ccccc2n1C1CC1

nearest known ligand 0.68

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
TP53 P04637 1/20 0.68
RPS6KB1 P23443 4/20 0.47
ROCK1 Q13464 4/20 0.47
TDP1 Q9NUW8 1/20 0.46
CYP11B2 P19099 2/20 0.46
OGFRL1 Q5TC84 7/20 0.44
OPRM1 P35372 6/20 0.44
OPRD1 P41143 6/20 0.44
OPRK1 P41145 6/20 0.44
PRKACA P17612 3/20 0.44
GSK3B P49841 3/20 0.44
CYP11B1 P15538 1/20 0.43
CYP2D6 P10635 1/20 0.42
CCR5 P51681 1/20 0.42
OPRL1 P41146 1/20 0.41
CCNT1 O60563 1/20 0.40
CDK9 P50750 1/20 0.40
KDM4E B2RXH2 1/20 0.40
ALDH1A1 P00352 1/20 0.40

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
Hydrochloric Acid SCHEMBL3449773 0.98 TP53 (0.66) TP53RPS6KB1ROCK1TDP1CYP11B2
SCHEMBL11901602 0.90 TP53 (0.60) TP53RPS6KB1ROCK1TDP1CYP11B2
SCHEMBL18250316 0.87 TP53 (0.67) TP53RPS6KB1ROCK1TDP1CYP11B2
SCHEMBL18250306 0.83 TP53 (0.79) TP53RPS6KB1ROCK1OGFRL1OPRM1
SCHEMBL11900687 0.83 TP53 (0.62) TP53RPS6KB1ROCK1TDP1OGFRL1
SCHEMBL11901014 0.83 TP53 (0.62) TP53RPS6KB1ROCK1TDP1OGFRL1
SCHEMBL11901013 0.83 TP53 (0.62) TP53RPS6KB1ROCK1TDP1OGFRL1
SCHEMBL18250304 0.81 TP53 (0.72) TP53RPS6KB1ROCK1TDP1CYP11B2
SCHEMBL18250274 0.81 TP53 (0.76) TP53RPS6KB1ROCK1OGFRL1OPRM1
SCHEMBL2508606 0.80 PIK3CD (0.55) TP53CYP11B2CYP11B1

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 6 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20100029643-A1 HETEROCYCLYC SULFONAMIDES HAVING EDG-1 ANTAGONISTIC ACTIVITY ASTRAZENECA AB (SE) 2010-02-04 US disclosed
US-20100029643-A1 HETEROCYCLYC SULFONAMIDES HAVING EDG-1 ANTAGONISTIC ACTIVITY ASTRAZENECA AB (SE) 2010-02-04 US disclosed
US-20100029643-A1 HETEROCYCLYC SULFONAMIDES HAVING EDG-1 ANTAGONISTIC ACTIVITY ASTRAZENECA AB (SE) 2010-02-04 US disclosed
EP-2094670-A1 HETEROCYCLYC SULFONAMIDES HAVING EDG-I ANTAGONISTIC ACTIVITY AstraZeneca AB (SE) 2009-09-02 EP disclosed
WO-2008056150-A1 HETEROCYCLYC SULFONAMIDES HAVING EDG-I ANTAGONISTIC ACTIVITY ASTRAZENECA AB (SE) 2008-05-15 WO disclosed
WO-2008056150-A1 HETEROCYCLYC SULFONAMIDES HAVING EDG-I ANTAGONISTIC ACTIVITY ASTRAZENECA AB (SE) 2008-05-15 WO 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 (1 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-20100029643-A1 HETEROCYCLYC SULFONAMIDES HAVING EDG-1 ANTAGONISTIC ACTIVITY EDF1, ERLIN1, ECE1 TP53 1241/4885RPS6KB1 2213/4885ROCK1 3147/4885

“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.