SCHEMBL6771960

SCHEMBL6771960

O=[N+]([O-])c1cc(F)ccc1OCC(F)(F)F

nearest known ligand 0.49

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
HSPB1 P04792 5/20 0.49
ATM Q13315 1/20 0.46
TDP1 Q9NUW8 1/20 0.46
MPI P34949 1/20 0.46
PHOSPHO1 Q8TCT1 1/20 0.46
NPC1 O15118 1/20 0.44
RECQL P46063 1/20 0.44
RAB9A P51151 1/20 0.44
L3MBTL1 Q9Y468 1/20 0.41
PRSS1 P07477 1/20 0.40
LMNA P02545 1/20 0.40
MAPT P10636 1/20 0.40

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
SCHEMBL310373 0.88 ALDH1A1 (0.50) HSPB1ATMTDP1MPIPHOSPHO1
SCHEMBL29597620 0.88 ALDH1A1 (0.50) HSPB1ATMTDP1MPIPHOSPHO1
SCHEMBL1772198 0.84 HSPB1 (0.52) HSPB1TDP1MPIPHOSPHO1LMNA
SCHEMBL10974505 0.84 KDM4E (0.50) HSPB1RAB9ALMNAMAPT
SCHEMBL1136140 0.84 NPC1 (0.47) HSPB1ATMTDP1NPC1RECQL
SCHEMBL10533591 0.83 ALDH1A1 (0.56) TDP1NPC1RAB9ALMNAMAPT
SCHEMBL22323742 0.83 S1PR4 (0.52) TDP1NPC1RAB9ALMNAMAPT
SCHEMBL25626649 0.83 S1PR4 (0.45) NPC1RECQLRAB9APRSS1MAPT
SCHEMBL29758160 0.83 S1PR4 (0.52) TDP1NPC1RAB9ALMNAMAPT
SCHEMBL31194220 0.82 RAB9A (0.66) TDP1NPC1RECQLRAB9AL3MBTL1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-6680319-B2 TREATMENT OF OBSTRUCTIVE SYNDROMES OF THE LOWER URINARY TRACT, INCLUDING BENIGN PROSTATIC HYPERPLASIA, TREATMENT OF LOWER URINARY TRACT SYMPTOMS RECORDATI S.A. (CH) 2004-01-20 US disclosed
EP-1226131-B1 ISOXAZOLECARBOXAMIDE DERIVATIVES RECORDATI CHEM PHARM (IT) 2003-12-17 EP disclosed
EP-1222183-B1 BENZOPYRAN DERIVATIVES RECORDATI CHEM PHARM (IT) 2003-04-23 EP disclosed
US-20020183290-A1 Adrenergic receptor antagonists selective for both alpha1A-and alpha1D-subtypes and uses therefor RECORDATI S.A., CHEMICAL AND PHARMACEUTICAL COMPANY 2002-12-05 US disclosed
US-20020161012-A1 Isoxazolecarboxamide derivatives RECORDATI, S.A., CHEMICAL AND PHARMACEUTICAL COMPANY 2002-10-31 US disclosed
WO-2002060534-A2 SELECTIVE ALPHA 1 ANTAGONISTS A + D RECORDATI INDUSTRIA CHIMICA E FARMACEUTICA SPA (IT) 2002-08-08 WO disclosed
US-6403594-B1 UROGENTIAL INFECTIONS, ETC RECORDATI, S.A. CHEMICAL AND PHARMACEUTICAL COMPANY (CH) 2002-06-11 US disclosed
US-6365591-B1 FOR THERAPY OF OBSTRUCTIVE SYNDROMES OF THE LOWER URINARY TRACT, INCLUDING BENIGN PROSTATIC HYPERPLASIA (BPH), AND IN THE TREATMENT OF LOWER URINARY TRACT SYMPTOMS (LUTS) AND NEUROGENIC LOWER URINARY TRACT DYSFUNCTION (NLUTD) RECORDATI, S.A., CHEMICAL AND PHARMACUETICALS COMPANY (CH) 2002-04-02 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 (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-20020183290-A1 Adrenergic receptor antagonists selective for both alpha1A-and alpha1D-subtypes and uses therefor ADRB1, ADRA1D, ADRA1B HSPB1 408/4885ATM 4689/4885TDP1 1343/4885
US-20020161012-A1 Isoxazolecarboxamide derivatives ADRA1D, NMUR1, NMUR2 HSPB1 2527/4885ATM 3566/4885TDP1 1719/4885

“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.