SCHEMBL3722104

SCHEMBL3722104

CCOc1ccc(CBr)c([N+](=O)[O-])c1

nearest known ligand 0.59

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MAPT P10636 11/20 0.59
ALDH1A1 P00352 6/20 0.59
LMNA P02545 1/20 0.59
HPGD P15428 1/20 0.49
NPC1 O15118 9/20 0.48
RAB9A P51151 9/20 0.48
KMT2A Q03164 6/20 0.48
MEN1 O00255 5/20 0.48
CYP3A4 P08684 2/20 0.48
CYP2C19 P33261 2/20 0.48
MAPK1 P28482 3/20 0.48
RECQL P46063 1/20 0.48
SMN1; SMN2 Q16637 6/20 0.47
PKM P14618 2/20 0.47
CYP1A2 P05177 2/20 0.47
GAA P10253 1/20 0.47
TP53 P04637 1/20 0.47
HTT P42858 1/20 0.47
L3MBTL1 Q9Y468 1/20 0.47
POLB P06746 1/20 0.47

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
SCHEMBL29495085 0.84 ALDH1A1 (0.51) MAPTALDH1A1LMNANPC1RAB9A
SCHEMBL177095 0.84 ALDH1A1 (0.51) MAPTALDH1A1LMNANPC1RAB9A
SCHEMBL6677275 0.82 MAPT (0.73) MAPTALDH1A1LMNAHPGDNPC1
SCHEMBL9106557 0.81 HTR2A (0.42) MAPTALDH1A1LMNANPC1RAB9A
SCHEMBL9157246 0.81 MAPT (0.62) MAPTALDH1A1LMNAHPGDNPC1
SCHEMBL22897785 0.81 MAPT (0.55) MAPTALDH1A1LMNAHPGDNPC1
SCHEMBL3728208 0.81 CYP17A1 (0.39) MAPTALDH1A1LMNACYP2C19
SCHEMBL17049215 0.80 MAPT (0.42) MAPTALDH1A1LMNANPC1RAB9A
SCHEMBL2545470 0.80 SIGMAR1 (0.47) MAPTALDH1A1LMNACYP3A4CYP2C19
SCHEMBL11106716 0.80 MAPT (0.54) MAPTALDH1A1LMNAHPGDNPC1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2649062-B1 BICYCLIC COMPOUNDS AS INHIBITORS OF ACETYL-COA CARBOXYLASE (ACC) TAKEDA PHARMACEUTICAL (JP) 2015-04-08 EP disclosed
US-8729102-B2 Bicyclic compound TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2014-05-20 US disclosed
EP-2649062-A1 BICYCLIC COMPOUNDS AS INHIBITORS OF ACETYL-COA CARBOXYLASE (ACC) Takeda Pharmaceutical Company Limited (JP) 2013-10-16 EP disclosed
WO-2012074126-A9 BICYCLIC COMPOUND TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2013-06-06 WO disclosed
US-20120142714-A1 BICYCLIC COMPOUND TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2012-06-07 US disclosed
WO-2012074126-A1 BICYCLIC COMPOUND TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2012-06-07 WO disclosed
WO-2010127212-A1 INHIBITORS OF ACETYL-COA CARBOXYLASE FOREST LABORATORIES HOLDINGS LIMITED (BM) 2010-11-04 WO disclosed
US-20100280067-A1 INHIBITORS OF ACETYL-COA CARBOXYLASE SARMA PAKALA KUMARA SAVITHRU 2010-11-04 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 (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-20100280067-A1 INHIBITORS OF ACETYL-COA CARBOXYLASE ACACA, ACACB, PC MAPT 1268/4885ALDH1A1 276/4885LMNA 1525/4885
US-20120142714-A1 BICYCLIC COMPOUND ACACA, ACACB, FABP4 MAPT 3737/4885ALDH1A1 172/4885LMNA 3226/4885

“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.