SCHEMBL21775014

SCHEMBL21775014

CCC(=O)c1ccc(O)c([N+](=O)[O-])c1

nearest known ligand 0.51

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 4/20 0.51
MAPK1 P28482 3/20 0.51
SMN1; SMN2 Q16637 2/20 0.51
HPGD P15428 2/20 0.51
GPR35 Q9HC97 2/20 0.51
TSHR P16473 2/20 0.51
TP53 P04637 1/20 0.51
L3MBTL1 Q9Y468 2/20 0.50
ALOX15 P16050 1/20 0.50
HSD17B10 Q99714 1/20 0.50
HTT P42858 2/20 0.49
LMNA P02545 2/20 0.49
KMT2A Q03164 1/20 0.49
ALDH5A1 P51649 1/20 0.47
ABAT P80404 1/20 0.47
CA12 O43570 1/20 0.47
CA1 P00915 1/20 0.47
CA2 P00918 1/20 0.47
CA9 Q16790 1/20 0.47
HCAR3 P49019 4/20 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
SCHEMBL11705097 0.87 GPR35 (0.51) ALDH1A1MAPK1SMN1; SMN2HPGDGPR35
SCHEMBL27897186 0.85 MAPK1 (0.53) ALDH1A1MAPK1SMN1; SMN2HPGDGPR35
SCHEMBL27638414 0.84 MAOA (0.42) ALDH1A1MAPK1SMN1; SMN2HPGDGPR35
SCHEMBL5526148 0.83 GSK3B (0.57) ALDH1A1MAPK1SMN1; SMN2HPGDGPR35
SCHEMBL7047805 0.83 TSHR (0.68) ALDH1A1MAPK1SMN1; SMN2HPGDTSHR
SCHEMBL16914851 0.83 MAPK1 (0.51) ALDH1A1MAPK1SMN1; SMN2HPGDGPR35
SCHEMBL31582156 0.83 AGTR1 (0.48) ALDH1A1MAPK1SMN1; SMN2HPGDGPR35
SCHEMBL15088714 0.82 LMNA (0.66) ALDH1A1MAPK1SMN1; SMN2HPGDTSHR
SCHEMBL2249184 0.82 ITGB1 (0.53) ALDH1A1MAPK1SMN1; SMN2HPGDTSHR
SCHEMBL1185712 0.82 MAPT (0.49) ALDH1A1MAPK1SMN1; SMN2TSHRHTT

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-10959986-B2 Inhibitors of indoleamine 2,3-dioxygenase and methods of their use BRISTOL-MYERS SQUIBB COMPANY (US) 2021-03-30 US disclosed
US-20200069646-A1 INHIBITORS OF INDOLEAMINE 2,3-DIOXYGENASE AND METHODS OF THEIR USE BRISTOL MYERS SQUIBB CO (US) 2020-03-05 US disclosed
CN-105324362-A Ido inhibitors BRISTOL MYERS SQUIBB CO 2016-02-10 CN disclosed
CN-101243068-B Compounds for the treatment of multi-drug resistant bacterial infections ASTRAZENECA AB 2012-08-08 CN disclosed
CN-101243068-A Compounds for the treatment of multi-drug resistant bacterial infections ASTRAZENECA AB (SE) 2008-08-13 CN disclosed
CN-1109050-A Catecholamine surrogates useful as beta3 agonists BRISTOL MYERS SQUIBB CO (US) 1995-09-27 CN 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-10959986-B2 Inhibitors of indoleamine 2,3-dioxygenase and methods of their use IDO1, IDO2, INMT ALDH1A1 952/4885MAPK1 2821/4885SMN1; SMN2 3908/4885
US-20200069646-A1 INHIBITORS OF INDOLEAMINE 2,3-DIOXYGENASE AND METHODS OF THEIR USE IDO1, IDO2, INMT ALDH1A1 952/4885MAPK1 2821/4885SMN1; SMN2 3908/4885

“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.