SCHEMBL17099508

SCHEMBL17099508

CC(C)(C)Nc1cc([N+](=O)[O-])ccc1Br

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ MEN1 O00255 5/20 0.44
▸ KMT2A Q03164 5/20 0.44
▸ CXCR2 P25025 2/20 0.44
▸ ALDH1A1 P00352 6/20 0.43
▸ TDP1 Q9NUW8 3/20 0.43
▸ CYP3A4 P08684 1/20 0.43
▸ CXCR1 P25024 1/20 0.43
▸ HDAC6 Q9UBN7 1/20 0.43
▸ HTT P42858 2/20 0.42
▸ GAA P10253 2/20 0.42
▸ HPGD P15428 2/20 0.42
▸ PDK1 Q15118 1/20 0.42
▸ PDK2 Q15119 1/20 0.42
▸ PDK3 Q15120 1/20 0.42
▸ PDK4 Q16654 1/20 0.42
▸ TSHR P16473 1/20 0.42
▸ THRB P10828 1/20 0.42
▸ L3MBTL1 Q9Y468 1/20 0.42
▸ TBXA2R P21731 1/20 0.41
▸ LMNA P02545 2/20 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
SCHEMBL1464982 0.87 GAA (0.51) MEN1KMT2ACXCR2ALDH1A1TDP1
SCHEMBL31555014 0.81 MAPT (0.54) MEN1KMT2ACXCR2ALDH1A1TDP1
SCHEMBL15257085 0.78 MAPT (0.53) MEN1KMT2AALDH1A1TDP1HTT
SCHEMBL3374367 0.77 TDP1 (0.47) MEN1KMT2ACXCR2ALDH1A1TDP1
SCHEMBL9541733 0.77 MEN1 (0.46) MEN1KMT2AALDH1A1TDP1CYP3A4
Hydrochloric Acid SCHEMBL9594716 0.76 TDP1 (0.46) MEN1KMT2ACXCR2ALDH1A1TDP1
SCHEMBL30864252 0.75 CYP19A1 (0.56) MEN1KMT2AALDH1A1CYP3A4HPGD
SCHEMBL1290807 0.75 CYP19A1 (0.56) MEN1KMT2AALDH1A1CYP3A4HPGD
SCHEMBL396053 0.75 SMN1; SMN2 (0.57) MEN1KMT2ACXCR2TDP1CXCR1
SCHEMBL1008274 0.75 HTT (0.49) MEN1KMT2ACXCR2ALDH1A1TDP1

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-20170305933-A1 TYK2 INHIBITORS AND USES THEREOF TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2017-10-26 — — US disclosed
US-20170305933-A1 TYK2 INHIBITORS AND USES THEREOF TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2017-10-26 — — US disclosed
US-20160251376-A1 TYK2 INHIBITORS AND USES THEREOF TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2016-09-01 — — US disclosed
WO-2016138352-A1 TYK2 INHIBITORS AND USES THEREOF NIMBUS LAKSHMI, INC. (US) 2016-09-01 — — WO disclosed
US-20160251376-A1 TYK2 INHIBITORS AND USES THEREOF TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2016-09-01 — — US disclosed
WO-2015143376-A1 NOVEL COMPOUNDS FOR THE TREATMENT OF CYSTIC FIBROSIS NIVALIS THERAPEUTICS, INC. (US) 2015-09-24 — — 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-20160251376-A1 TYK2 INHIBITORS AND USES THEREOF TYK2, JAK2, JAK1 MEN1 2491/4885KMT2A 206/4885CXCR2 2272/4885
US-20170305933-A1 TYK2 INHIBITORS AND USES THEREOF TYK2, JAK2, JAK1 MEN1 2491/4885KMT2A 206/4885CXCR2 2272/4885

“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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