SCHEMBL12326834

SCHEMBL12326834

COc1ccc([N+](=O)[O-])c(C(C)=O)c1

nearest known ligand 0.54

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 5/20 0.53
MAPK1 P28482 4/20 0.53
HPGD P15428 3/20 0.53
CYP3A4 P08684 1/20 0.53
AKR1C3 P42330 5/20 0.52
AKR1C2 P52895 5/20 0.52
AKR1B10 O60218 2/20 0.52
AKR1B1 P15121 2/20 0.52
AKR1C4 P17516 2/20 0.52
AKR1C1 Q04828 2/20 0.52
MAPT P10636 4/20 0.49
SMN1; SMN2 Q16637 3/20 0.49
KDM4E B2RXH2 1/20 0.48
NPC1 O15118 1/20 0.48
RAB9A P51151 1/20 0.48
LMNA P02545 1/20 0.48
RAF1 P04049 1/20 0.48
GFER P55789 1/20 0.48
PAX8 Q06710 1/20 0.48
TDP1 Q9NUW8 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
SCHEMBL16958207 0.88 AKR1C3 (0.50) ALDH1A1MAPK1HPGDAKR1C3AKR1C2
SCHEMBL30580504 0.87 AKR1C3 (0.63) ALDH1A1MAPK1HPGDAKR1C3AKR1C2
SCHEMBL269614 0.87 AKR1C3 (0.63) ALDH1A1MAPK1HPGDAKR1C3AKR1C2
SCHEMBL1632528 0.87 ALDH1A1 (0.57) ALDH1A1MAPK1HPGDCYP3A4AKR1C3
SCHEMBL19363989 0.85 AKR1C3 (0.48) ALDH1A1MAPK1HPGDAKR1C3AKR1C2
SCHEMBL404510 0.85 MAPT (0.51) ALDH1A1MAPK1HPGDAKR1C3AKR1C2
SCHEMBL4946199 0.85 AKR1C3 (0.51) ALDH1A1MAPK1HPGDCYP3A4AKR1C3
Potassium Ion SCHEMBL15876122 0.85 AKR1C3 (0.51) ALDH1A1MAPK1HPGDAKR1C3AKR1C2
SCHEMBL268414 0.85 TDP1 (0.62) ALDH1A1MAPK1HPGDAKR1C3AKR1C2
SCHEMBL6564098 0.83 AKR1C3 (0.47) ALDH1A1MAPK1HPGDCYP3A4AKR1C3

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-12503439-B2 Heteroaryl compounds for the treatment of pain VERTEX PHARMACEUTICALS INCORPORATED (US) 2025-12-23 US disclosed
CN-119677737-A Heteroaryl compounds for the treatment of pain 沃泰克斯药物股份有限公司 2025-03-21 CN disclosed
EP-4511116-A1 HETEROARYL COMPOUNDS FOR THE TREATMENT OF PAIN Vertex Pharmaceuticals Incorporated (US) 2025-02-26 EP disclosed
US-20230373925-A1 HETEROARYL COMPOUNDS FOR THE TREATMENT OF PAIN VERTEX PHARMACEUTICALS INCORPORATED 2023-11-23 US disclosed
US-20230373925-A1 HETEROARYL COMPOUNDS FOR THE TREATMENT OF PAIN VERTEX PHARMACEUTICALS INCORPORATED 2023-11-23 US disclosed
US-20230373925-A1 HETEROARYL COMPOUNDS FOR THE TREATMENT OF PAIN VERTEX PHARMACEUTICALS INCORPORATED 2023-11-23 US disclosed
WO-2023205463-A1 HETEROARYL COMPOUNDS FOR THE TREATMENT OF PAIN VERTEX PHARMACEUTICALS INCORPORATED (US) 2023-10-26 WO disclosed
WO-2023205463-A1 HETEROARYL COMPOUNDS FOR THE TREATMENT OF PAIN VERTEX PHARMACEUTICALS INCORPORATED (US) 2023-10-26 WO disclosed
US-20180099946-A1 Quinazoline Derivatives as VEGF Inhibitors GENZYME CORPORATION (US) 2018-04-12 US disclosed
US-20160130249-A1 Quinazoline Derivatives as VEGF Inhibitors ASTRAZENECA AB (SE) 2016-05-12 US disclosed
US-9040548-B2 Quinazoline derivatives as VEGF inhibitors ASTRAZENECA AB (SE) 2015-05-26 US disclosed
US-20140121228-A1 Quinazoline Derivatives as VEGF Inhibitors ASTRAZENECA AB (SE) 2014-05-01 US disclosed
US-8642608-B2 Quinazoline derivatives as VEGF inhibitors ASTRAZENECA AB (SE) 2014-02-04 US disclosed
EP-2366699-A1 8-SUBSTITUTED ISOQUINOLINE DERIVATIVE AND USE THEREOF Asahi Kasei Pharma Corporation (JP) 2011-09-21 EP disclosed
US-20110065736-A1 QUINAZOLINE DERIVATIVES AS VEGF INHIBITORS ASTRAZENECA AB (SE) 2011-03-17 US disclosed
WO-2010038465-A1 8-SUBSTITUTED ISOQUINOLINE DERIVATIVE AND USE THEREOF 旭化成ファーマ株式会社 (JP) 2010-04-08 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 (6 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-20180099946-A1 Quinazoline Derivatives as VEGF Inhibitors FLT4, FLT1, KDR ALDH1A1 655/4885MAPK1 526/4885HPGD 2190/4885
US-20230373925-A1 HETEROARYL COMPOUNDS FOR THE TREATMENT OF PAIN TRPV1, SCN3A, KCNN3 ALDH1A1 1762/4885MAPK1 4063/4885HPGD 546/4885
US-20110065736-A1 QUINAZOLINE DERIVATIVES AS VEGF INHIBITORS FLT1, FLT4, KDR ALDH1A1 774/4885MAPK1 575/4885HPGD 2096/4885
US-12503439-B2 Heteroaryl compounds for the treatment of pain TRPV1, SCN3A, KCNN3 ALDH1A1 1762/4885MAPK1 4063/4885HPGD 546/4885
US-20160130249-A1 Quinazoline Derivatives as VEGF Inhibitors FLT1, FLT4, KDR ALDH1A1 760/4885MAPK1 530/4885HPGD 2190/4885
US-20140121228-A1 Quinazoline Derivatives as VEGF Inhibitors FLT4, FLT1, KDR ALDH1A1 1523/4885MAPK1 425/4885HPGD 2276/4885

“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.