SCHEMBL3728208

SCHEMBL3728208

O=[N+]([O-])c1cc(OCC(F)(F)F)ccc1CBr

nearest known ligand 0.46

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
CYP17A1 P05093 1/20 0.39
CYP2C9 P11712 1/20 0.39
CYP2C19 P33261 1/20 0.39
ALDH1A1 P00352 2/20 0.38
MAPT P10636 2/20 0.38
LMNA P02545 1/20 0.38
KDM4E B2RXH2 1/20 0.38
AR P10275 4/20 0.38
TDO2 P48775 1/20 0.38
GPR3 P46089 1/20 0.37
PTGES O14684 1/20 0.37

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
SCHEMBL28550353 0.82 SMN1; SMN2 (0.39) ALDH1A1MAPTLMNAARGPR3
SCHEMBL10974505 0.81 KDM4E (0.50) CYP2C9ALDH1A1MAPTLMNAKDM4E
SCHEMBL21333726 0.81 ALDH1A1 (0.49) ALDH1A1MAPTLMNAKDM4EAR
SCHEMBL3722104 0.81 MAPT (0.59) CYP2C19ALDH1A1MAPTLMNA
SCHEMBL9527470 0.79 ALDH1A1 (0.50) CYP2C9ALDH1A1MAPTLMNAKDM4E
SCHEMBL3724718 0.79 ALDH1A1 (0.46) CYP17A1CYP2C9CYP2C19ALDH1A1MAPT
SCHEMBL6826071 0.79 MAPT (0.43) ALDH1A1MAPTLMNAKDM4EAR
SCHEMBL10270453 0.78 KDM4E (0.47) CYP2C9ALDH1A1MAPTLMNAKDM4E
SCHEMBL4636442 0.78 ATM (0.50) ALDH1A1MAPTLMNAKDM4EAR
SCHEMBL3723171 0.77 CYP2C9 (0.43) CYP17A1CYP2C9CYP2C19ALDH1A1MAPT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2010127212-A1 INHIBITORS OF ACETYL-COA CARBOXYLASE FOREST LABORATORIES HOLDINGS LIMITED (BM) 2010-11-04 WO disclosed
US-20100280067-A1 INHIBITORS OF ACETYL-COA CARBOXYLASE SARMA PAKALA KUMARA SAVITHRU 2010-11-04 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-20100280067-A1 INHIBITORS OF ACETYL-COA CARBOXYLASE ACACA, ACACB, PC CYP17A1 431/4885CYP2C9 1891/4885CYP2C19 2303/4885

“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.