SCHEMBL13554743

SCHEMBL13554743

S=C(Nc1ccc(CN2CCOCC2)cc1)Nc1ccc(I)c(-c2nccc3ccccc23)c1

nearest known ligand 0.52

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
▸ ALDH1A1 P00352 5/20 0.52
▸ SMN1; SMN2 Q16637 3/20 0.52
▸ CDK2 P24941 1/20 0.48
▸ FLT3 P36888 1/20 0.48
▸ CCNA1 P78396 1/20 0.48
▸ RAB9A P51151 5/20 0.46
▸ NPC1 O15118 5/20 0.45
▸ LMNA P02545 2/20 0.45
▸ KMT2A Q03164 1/20 0.45
▸ TP53 P04637 1/20 0.44
▸ MAPK1 P28482 1/20 0.44
▸ HPGD P15428 1/20 0.44
▸ HTT P42858 1/20 0.42
▸ MAPT P10636 2/20 0.41
▸ HPGDS O60760 1/20 0.41
▸ KDM4E B2RXH2 1/20 0.41
▸ GAA P10253 1/20 0.41

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
SCHEMBL13554746 0.91 NPC1 (0.47) ALDH1A1SMN1; SMN2CDK2FLT3CCNA1
SCHEMBL13552960 0.90 ALDH1A1 (0.52) ALDH1A1SMN1; SMN2CDK2FLT3CCNA1
SCHEMBL13554744 0.86 CDK2 (0.41) ALDH1A1SMN1; SMN2CDK2FLT3CCNA1
SCHEMBL15502918 0.81 CDK2 (0.49) ALDH1A1SMN1; SMN2CDK2FLT3CCNA1
SCHEMBL13552961 0.81 KMT2A (0.51) ALDH1A1SMN1; SMN2NPC1LMNAKMT2A
SCHEMBL14707447 0.80 SMN1; SMN2 (0.41) ALDH1A1SMN1; SMN2CDK2FLT3CCNA1
SCHEMBL14707448 0.80 ABL1 (0.42) ALDH1A1SMN1; SMN2CDK2FLT3CCNA1
SCHEMBL13554684 0.79 MEN1 (0.46) ALDH1A1SMN1; SMN2RAB9ANPC1LMNA
SCHEMBL13552819 0.78 NPC1 (0.58) ALDH1A1SMN1; SMN2CDK2FLT3CCNA1
SCHEMBL13554833 0.77 QPCT (0.47) ALDH1A1SMN1; SMN2RAB9ANPC1LMNA

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 ALDH1A1 2485/4885SMN1; SMN2 4323/4885CDK2 259/4885

“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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