SCHEMBL22116706

SCHEMBL22116706

CCOc1ccc([N+](=O)[O-])c(C#Cc2ccc(C(=O)OC)nc2)c1

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ MAPT P10636 7/20 0.44
▸ ALDH1A1 P00352 4/20 0.44
▸ LMNA P02545 1/20 0.44
▸ KMT2A Q03164 7/20 0.42
▸ NPC1 O15118 6/20 0.42
▸ RAB9A P51151 6/20 0.42
▸ MEN1 O00255 6/20 0.42
▸ SMN1; SMN2 Q16637 5/20 0.42
▸ CYP2C19 P33261 2/20 0.42
▸ CYP3A4 P08684 1/20 0.42
▸ POLB P06746 1/20 0.41
▸ MAPK1 P28482 1/20 0.41
▸ ACACB O00763 1/20 0.41
▸ PKM P14618 2/20 0.39
▸ L3MBTL1 Q9Y468 1/20 0.39
▸ NFKB1 P19838 1/20 0.38
▸ NFKB2 Q00653 1/20 0.38
▸ RELA Q04206 1/20 0.38
▸ HSD17B10 Q99714 1/20 0.38
▸ PSMD14 O00487 1/20 0.38

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
SCHEMBL22116556 0.92 MAPT (0.44) MAPTALDH1A1LMNAKMT2ANPC1
SCHEMBL22116777 0.83 ACACB (0.44) MAPTALDH1A1NPC1RAB9AMAPK1
SCHEMBL22134655 0.81 ACACB (0.43) NPC1RAB9AMAPK1ACACBHSD17B10
SCHEMBL22116532 0.81 ACACB (0.44) MAPTALDH1A1NPC1RAB9AMAPK1
SCHEMBL10270980 0.72 MAPK1 (0.59) ALDH1A1LMNAKMT2ANPC1RAB9A
SCHEMBL31620610 0.72 MAPK1 (0.59) ALDH1A1LMNAKMT2ANPC1RAB9A
SCHEMBL16953821 0.70 MAPT (0.61) MAPTALDH1A1LMNAKMT2ANPC1
SCHEMBL22134881 0.68 FFAR1 (0.51) MAPK1
SCHEMBL17403300 0.68 VCAM1 (0.41) MAPTALDH1A1LMNAKMT2APOLB
SCHEMBL16011728 0.68 MAPK1 (0.57) MAPTALDH1A1LMNACYP2C19CYP3A4

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-12351570-B2 Disubstituted alkyne derivatives MERCK PATENT GMBH (DE) 2025-07-08 — — US disclosed
US-20230052586-A1 DISUBSTITUTED ALKYNE DERIVATIVES MERCK PATENT GMBH (DE) 2023-02-16 — — US disclosed
EP-3898588-B1 DISUBSTITUTED ALKYNE DERIVATIVES MERCK PATENT GMBH (DE) 2023-01-11 — — EP disclosed
WO-2021249969-A1 COMBINATION PRODUCT FOR THE TREATMENT OF CANCER DISEASES MERCK PATENT GMBH (DE) 2021-12-16 — — WO disclosed
EP-3898588-A1 DISUBSTITUTED ALKYNE DERIVATIVES Merck Patent GmbH (DE) 2021-10-27 — — EP disclosed
WO-2020127960-A1 DISUBSTITUTED ALKYNE DERIVATIVES MERCK PATENT GMBH (DE) 2020-06-25 — — 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 (2 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-12351570-B2 Disubstituted alkyne derivatives BRCA1, MYC, PCNA MAPT 3982/4885ALDH1A1 414/4885LMNA 1582/4885
US-20230052586-A1 DISUBSTITUTED ALKYNE DERIVATIVES BRCA1, MYC, PCNA MAPT 3982/4885ALDH1A1 414/4885LMNA 1582/4885

“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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