SCHEMBL22044045

SCHEMBL22044045

O=C(NCCc1ccc(F)cc1)c1csc(-c2n[nH]c3ccccc23)c1

nearest known ligand 0.62

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
▸ RAB9A P51151 6/20 0.62
▸ NPC1 O15118 5/20 0.62
▸ SMN1; SMN2 Q16637 3/20 0.62
▸ MAPK1 P28482 3/20 0.52
▸ MAPK3 P27361 1/20 0.52
▸ ALDH1A1 P00352 1/20 0.50
▸ GAA P10253 2/20 0.49
▸ MEN1 O00255 1/20 0.49
▸ KMT2A Q03164 1/20 0.49
▸ MAPK8 P45983 2/20 0.46
▸ PARP1 P09874 3/20 0.46
▸ SIRT1 Q96EB6 1/20 0.45
▸ ITK Q08881 1/20 0.44
▸ CDK4 P11802 1/20 0.43
▸ CCND1 P24385 1/20 0.43

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
SCHEMBL22044456 0.92 MAPK1 (0.61) RAB9ANPC1SMN1; SMN2MAPK1MAPK3
SCHEMBL22043984 0.91 ITK (0.53) RAB9ANPC1SMN1; SMN2MAPK1MAPK3
SCHEMBL22044120 0.83 CHEK1 (0.46) RAB9ANPC1SMN1; SMN2MEN1KMT2A
SCHEMBL22044040 0.82 ITK (0.62) RAB9ANPC1SMN1; SMN2MAPK1MAPK3
SCHEMBL22044451 0.81 ITK (0.53) RAB9AMAPK1MAPK3GAAMEN1
SCHEMBL22044844 0.80 ITK (0.48) MAPK1MAPK3MAPK8ITK
SCHEMBL22044104 0.79 ITK (0.49) MAPK1MAPK3ALDH1A1MEN1KMT2A
SCHEMBL22044530 0.77 MAPK1 (0.60) MAPK1MAPK3MAPK8ITK
SCHEMBL22043981 0.76 FLT3 (0.55) RAB9AMAPK1ITK
SCHEMBL21802612 0.75 MAP2K4 (0.61) RAB9ANPC1MAPK1MAPK3ALDH1A1

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-20200172521-A1 Five-Membered-Fused-Six-Membered Aza-Aromatic Ring Compound, Preparation Method Thereof, Pharmaceutical Composition And Application Thereof Amcure Biosciences Pte. Ltd. (SG) 2020-06-04 — — 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-20200172521-A1 Five-Membered-Fused-Six-Membered Aza-Aromatic Ring Compound, Preparation Method Thereof, Pharmaceutical Composition And Application Thereof KRAS, NRAS, RASSF5 RAB9A 51/4885NPC1 2933/4885SMN1; SMN2 4144/4885

“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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