SCHEMBL17817211

SCHEMBL17817211

CCCCCCCCCCCCCCCCCCOc1c(C)c([N+](=O)[O-])cc([N+](=O)[O-])c1O

nearest known ligand 0.56

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ESR1 P03372 3/20 0.56
PLA2G4B P0C869 1/20 0.44
GPR35 Q9HC97 2/20 0.42
THRA P10827 3/20 0.42
THRB P10828 3/20 0.42
SMN1; SMN2 Q16637 1/20 0.40
MAPT P10636 3/20 0.40
LMNA P02545 2/20 0.40
NPSR1 Q6W5P4 1/20 0.40
ALDH1A1 P00352 2/20 0.39
KMT2A Q03164 2/20 0.38
MAPK1 P28482 1/20 0.38
MEN1 O00255 1/20 0.38
CYP1A2 P05177 1/20 0.38
CYP3A4 P08684 1/20 0.38
CYP2D6 P10635 1/20 0.38
CYP2C9 P11712 1/20 0.38
CYP2C19 P33261 1/20 0.38
L3MBTL1 Q9Y468 2/20 0.38
AKR1C4 P17516 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
SCHEMBL8746014 0.82 ESR1 (0.55) ESR1PLA2G4BGPR35THRATHRB
SCHEMBL17817065 0.81 ESR1 (0.50) ESR1PLA2G4BGPR35THRATHRB
SCHEMBL17817616 0.81 ESR1 (0.47) ESR1PLA2G4BTHRATHRBSMN1; SMN2
SCHEMBL30692371 0.75 ESR1 (0.44) ESR1PLA2G4BTHRATHRBSMN1; SMN2
SCHEMBL23001097 0.75 ESR1 (0.44) ESR1GPR35THRATHRBMAPT
SCHEMBL9322138 0.74 THRA (0.54) ESR1PLA2G4BTHRATHRBSMN1; SMN2
SCHEMBL28580966 0.74 GPR35 (0.50) ESR1GPR35MAPTLMNAALDH1A1
SCHEMBL9699807 0.73 ESR1 (0.48) ESR1PLA2G4BGPR35THRATHRB
SCHEMBL11511728 0.73 ALDH1A1 (0.46) ESR1PLA2G4BGPR35THRATHRB
SCHEMBL6933094 0.72 ESR1 (0.52) ESR1PLA2G4BTHRATHRBSMN1; SMN2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-3229811-B1 PREVENTION AND TREATMENT OF INFLAMMATORY CONDITIONS GRI BIO INC (US) 2021-02-24 EP disclosed
EP-3229811-B1 PREVENTION AND TREATMENT OF INFLAMMATORY CONDITIONS GRI BIO INC (US) 2021-02-24 EP disclosed
WO-2016094226-A1 PREVENTION AND TREATMENT OF INFLAMMATORY CONDITIONS GLYCOREGIMMUNE, INC. (US) 2016-06-16 WO disclosed
US-20160158258-A1 PREVENTION AND TREATMENT OF INFLAMMATORY CONDITIONS ALTIUM GROWTH FUND, LP 2016-06-09 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 (1 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-20160158258-A1 PREVENTION AND TREATMENT OF INFLAMMATORY CONDITIONS RXRA, RXRG, CX3CR1 ESR1 1835/4885PLA2G4B 194/4885GPR35 520/4885

“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.