SCHEMBL3667022

SCHEMBL3667022

O=C(O)C(F)(F)CNc1c([N+](=O)[O-])cccc1[N+](=O)[O-]

nearest known ligand 0.49

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
GPR35 Q9HC97 1/20 0.41
P2RX1 P51575 1/20 0.40
TDP1 Q9NUW8 3/20 0.40
MEN1 O00255 3/20 0.40
KMT2A Q03164 3/20 0.40
TSHR P16473 1/20 0.40
CTSD P07339 1/20 0.40
L3MBTL1 Q9Y468 1/20 0.40
CXCR2 P25025 1/20 0.39
PDK1 Q15118 1/20 0.39
PDK2 Q15119 1/20 0.39
PDK3 Q15120 1/20 0.39
PDK4 Q16654 1/20 0.39
MAPT P10636 3/20 0.39
GAA P10253 1/20 0.39
ALDH1A1 P00352 4/20 0.39
HPGD P15428 1/20 0.38
CDK2 P24941 1/20 0.38
PKM P14618 1/20 0.38
AKR1B1 P15121 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
SCHEMBL6118388 0.82 TDP1 (0.44) GPR35TDP1MEN1KMT2ATSHR
SCHEMBL3667244 0.81 CES2 (0.43) TDP1MAPTGAAALDH1A1PKM
SCHEMBL3948505 0.76 MAPT (0.51) GPR35TDP1MEN1KMT2ATSHR
SCHEMBL3670486 0.73 MAPT (0.65) GPR35TDP1MEN1KMT2ATSHR
SCHEMBL16787440 0.73 MAPT (0.55) TDP1MEN1KMT2AL3MBTL1MAPT
SCHEMBL3754753 0.72 MAPT (0.48) GPR35TDP1MEN1KMT2ATSHR
SCHEMBL3669432 0.70 RAB9A (0.57) GPR35TDP1MEN1KMT2ATSHR
SCHEMBL3764898 0.70 ALDH1A1 (0.51) GPR35TDP1MEN1KMT2ATSHR
SCHEMBL3673595 0.70 TDP1 (0.48) GPR35TDP1MEN1KMT2ATSHR
SCHEMBL6118560 0.70 TDP1 (0.52) GPR35TDP1TSHRL3MBTL1MAPT

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-8901141-B2 Tricyclic compounds having corticotropin-releasing factor antagonistic activity and pharmaceutical compositions containing them TAKEDA PHARMACEUTICAL COMPANY, LIMITED (JP) 2014-12-02 US disclosed
EP-2240485-B1 TRICYCLIC COMPOUNDS HAVING CORTICOTROPIN-RELEASING FACTOR ANTAGONISTIC ACTIVITY AND PHARMACEUTICAL COMPOSITIONS CONTAINING THEM TAKEDA PHARMACEUTICAL (JP) 2014-10-15 EP disclosed
US-8785460-B2 Tricyclic compounds and use thereof TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2014-07-22 US disclosed
US-20100298287-A1 TRICYCLIC COMPOUNDS HAVING CORTICOTROPIN-RELEASING FACTOR ANTAGONISTIC ACTIVITY AND PHARMACEUTICAL COMPOSITIONS CONTAINING THEM TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2010-11-25 US disclosed
EP-2240485-A1 TRICYCLIC COMPOUNDS HAVING CORTICOTROPIN-RELEASING FACTOR ANTAGONISTIC ACTIVITY AND PHARMACEUTICAL COMPOSITIONS CONTAINING THEM Takeda Pharmaceutical Company Limited (JP) 2010-10-20 EP disclosed
WO-2009093747-A1 TRICYCLIC COMPOUNDS HAVING CORTICOTROPIN-RELEASING FACTOR ANTAGONISTIC ACTIVITY AND PHARMACEUTICAL COMPOSITIONS CONTAINING THEM TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2009-07-30 WO disclosed
US-20090186879-A1 TRICYCLIC COMPOUNDS AND USE THEREOF TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2009-07-23 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-20090186879-A1 TRICYCLIC COMPOUNDS AND USE THEREOF CRHR1, CRHR2, HCRTR1 GPR35 238/4885P2RX1 88/4885TDP1 3481/4885
US-20100298287-A1 TRICYCLIC COMPOUNDS HAVING CORTICOTROPIN-RELEASING FACTOR ANTAGONISTIC ACTIVITY AND PHARMACEUTICAL COMPOSITIONS CONTAINING THEM CRH, CRHR1, CRHR2 GPR35 299/4885P2RX1 140/4885TDP1 4618/4885

“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.