SCHEMBL11904034

SCHEMBL11904034

O=C(O)CCSc1ccc([N+](=O)[O-])cc1

nearest known ligand 0.61

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 8/20 0.61
MAPT P10636 8/20 0.61
POLB P06746 1/20 0.53
MEN1 O00255 4/20 0.52
KMT2A Q03164 4/20 0.52
HPGD P15428 2/20 0.52
CYP2C9 P11712 1/20 0.52
CYP2C19 P33261 1/20 0.52
NPSR1 Q6W5P4 1/20 0.48
KDM4E B2RXH2 1/20 0.48
USP2 O75604 1/20 0.48
TDP1 Q9NUW8 2/20 0.47
MAPK1 P28482 1/20 0.47
HSP90AA1 P07900 1/20 0.46
LMNA P02545 1/20 0.44
HTT P42858 1/20 0.44
SMN1; SMN2 Q16637 1/20 0.44
IDO1 P14902 1/20 0.44
CES1 P23141 1/20 0.44

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
SCHEMBL6103872 0.85 MAPT (0.52) ALDH1A1MAPTMEN1KMT2AHPGD
SCHEMBL907208 0.85 MAPT (0.51) ALDH1A1MAPTPOLBMEN1KMT2A
SCHEMBL8746687 0.83 ALDH1A1 (0.64) ALDH1A1MAPTPOLBMEN1KMT2A
SCHEMBL877985 0.82 FFAR1 (0.57) ALDH1A1MAPTPOLBMEN1KMT2A
SCHEMBL11604774 0.81 ALDH1A1 (0.59) ALDH1A1MAPTMEN1KMT2ACYP2C9
SCHEMBL5657641 0.80 MAPT (0.57) ALDH1A1MAPTPOLBMEN1KMT2A
SCHEMBL5694456 0.79 ALDH1A1 (0.46) ALDH1A1MAPTPOLBMEN1KMT2A
SCHEMBL7297643 0.78 MAPT (0.58) ALDH1A1MAPTPOLBMEN1KMT2A
SCHEMBL9570633 0.78 MAPT (0.58) ALDH1A1MAPTPOLBMEN1KMT2A
SCHEMBL19733648 0.78 MEN1 (0.58) ALDH1A1MAPTMEN1KMT2AHPGD

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20240317727-A1 COMPOSITIONS AND METHODS FOR THE TREATMENT OF CANCER DUKE UNIVERSITY 2024-09-26 US disclosed
US-11084784-B2 ROR-gamma modulators and uses thereof Piramal Enterprises Limited (IN) 2021-08-10 US disclosed
US-20180215707-A1 ROR-GAMMA MODULATORS AND USES THEREOF Piramal Enterprises Limited (IN) 2018-08-02 US disclosed
EP-3122721-A1 ROR-GAMMA MODULATORS AND USES THEREOF Piramal Enterprises Limited (IN) 2017-02-01 EP disclosed
WO-2015145371-A1 ROR-GAMMA MODULATORS AND USES THEREOF Piramal Enterprises Limited (IN) 2015-10-01 WO disclosed
WO-2012107262-A1 DIHYDROBENZOPYRAN, THIOCHROMAN, TETRAHYDROQUINOLEINE AND TETRAHYDRONAPHTALENE DERIVATIVES AND THEIR USE IN ANTICANCER THERAPY UNIVERSITE DE LIEGE (BE) 2012-08-16 WO disclosed
EP-2487171-A1 Dihydrobenzopyran, thiochroman, tetrahydroquinoleine and tetrahydronaphthalene derivatives and their use in anti-cancer therapy Université de Liège (BE) 2012-08-15 EP 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 (3 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-11084784-B2 ROR-gamma modulators and uses thereof RORB, RORA, RORC ALDH1A1 902/4885MAPT 251/4885POLB 2686/4885
US-20180215707-A1 ROR-GAMMA MODULATORS AND USES THEREOF RORB, RORA, RORC ALDH1A1 902/4885MAPT 251/4885POLB 2686/4885
US-20240317727-A1 COMPOSITIONS AND METHODS FOR THE TREATMENT OF CANCER HSF1, HSP90AB1, HSP90AA1 ALDH1A1 2667/4885MAPT 2167/4885POLB 1149/4885

“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.