SCHEMBL13554803

SCHEMBL13554803

O=C(Nc1ccc(I)c(-c2nccc3ccccc23)c1)c1ccc(N2CCNCC2)nc1

nearest known ligand 0.49

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
▸ KCNH2 Q12809 3/20 0.49
▸ HDAC2 Q92769 7/20 0.49
▸ HDAC1 Q13547 6/20 0.49
▸ HDAC3 O15379 5/20 0.48
▸ HDAC10 Q969S8 1/20 0.42
▸ HDAC6 Q9UBN7 1/20 0.42
▸ HTR2C P28335 1/20 0.41
▸ CDK7 P50613 1/20 0.41
▸ CCNH P51946 1/20 0.41
▸ TRPV1 Q8NER1 1/20 0.41
▸ CLK2 P49760 1/20 0.41
▸ CLK3 P49761 1/20 0.41
▸ DYRK1A Q13627 1/20 0.41
▸ RAF1 P04049 1/20 0.40
▸ BRAF P15056 1/20 0.40
▸ KARS1 Q15046 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
SCHEMBL13554790 0.90 RAB9A (0.50) HDAC2HDAC1HDAC3HDAC10HDAC6
SCHEMBL13554827 0.90 MAPT (0.49) RAF1BRAF
SCHEMBL13552803 0.90 KCNH2 (0.47) KCNH2HDAC2HDAC1HDAC3HDAC10
SCHEMBL13554665 0.89 DGAT1 (0.42) KCNH2HDAC2HDAC1TRPV1RAF1
SCHEMBL13554826 0.87 TRPV1 (0.42) KCNH2HDAC2HDAC1HDAC3TRPV1
SCHEMBL13552809 0.82 TRPV1 (0.48) TRPV1
SCHEMBL13554599 0.81 SMN1; SMN2 (0.53) —
SCHEMBL2619322 0.80 HDAC2 (0.60) KCNH2HDAC2HDAC1HDAC3HDAC10
SCHEMBL13552812 0.80 MAPT (0.54) RAF1BRAF
SCHEMBL13552801 0.80 RAB9A (0.54) HDAC2HDAC3HDAC10HDAC6CLK2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20120270858-A1 Isoquinoline, quinoline, and quinazoline derivatives as inhibitors of hedgehog signaling CALIFORNIA CAPITAL EQUITY, LLC (US) 2012-10-25 — — 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 (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-20120270858-A1 Isoquinoline, quinoline, and quinazoline derivatives as inhibitors of hedgehog signaling SHH, GLI1, SMO KCNH2 3643/4885HDAC2 1722/4885HDAC1 1321/4885

“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.

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