SCHEMBL171819

SCHEMBL171819

Cc1cc(C#N)ccc1C(F)(F)F

nearest known ligand 0.51

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
KIF11 P52732 2/20 0.51
TRPV4 Q9HBA0 1/20 0.49
AR P10275 13/20 0.42
ALDH1A1 P00352 2/20 0.41
CYP2A6 P11509 1/20 0.41
KDM4E B2RXH2 1/20 0.39
TP53 P04637 1/20 0.39
GLA P06280 1/20 0.39
GAA P10253 1/20 0.39
HPGD P15428 1/20 0.39
ELANE P08246 1/20 0.38
SLC22A12 Q96S37 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
SCHEMBL17935499 0.86 TRPV4 (0.47) KIF11TRPV4ARALDH1A1CYP2A6
SCHEMBL5353024 0.85 KIF11 (0.41) KIF11TRPV4ARALDH1A1CYP2A6
SCHEMBL409405 0.84 TRPV4 (0.53) KIF11TRPV4ARALDH1A1CYP2A6
SCHEMBL12724979 0.82 KIF11 (0.44) KIF11TRPV4ARALDH1A1CYP2A6
SCHEMBL7569957 0.81 TRPV4 (0.58) KIF11TRPV4ARSLC22A12
SCHEMBL22193615 0.80 PDE2A (0.38) KIF11TRPV4AR
SCHEMBL17143848 0.80 DAO (0.38) KIF11TRPV4ARALDH1A1KDM4E
SCHEMBL8225797 0.78 TRPV4 (0.56) KIF11TRPV4ARALDH1A1KDM4E
SCHEMBL16019370 0.78 TRPV4 (0.56) KIF11TRPV4ARALDH1A1KDM4E
SCHEMBL1727083 0.78 KIF11 (0.73) KIF11TRPV4ARSLC22A12

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 95 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-3838903-B1 PYRROLO[2,3-D]PYRIMIDINE DERIVATIVE AS JANUS KINASE INHIBITOR INCYTE HOLDINGS CORP (US) 2023-11-22 EP disclosed
EP-4122926-A1 TRIAZINE DERIVATIVE HAVING VIRUS PROPAGATION INHIBITORY EFFECT, AND PHARMACEUTICAL COMPOSITION CONTAINING SAME Shionogi & Co., Ltd (JP) 2023-01-25 EP disclosed
EP-3838903-A1 PYRROLO[2,3-D]PYRIMIDINE DERIVATIVE AS JANUS KINASE INHIBITOR Incyte Holdings Corporation (US) 2021-06-23 EP disclosed
EP-3577112-B1 ARYL HYDROCARBON RECEPTOR (AHR) MODULATOR COMPOUNDS PHENEX PHARMACEUTICALS AG (DE) 2020-12-30 EP disclosed
EP-3577115-B1 ARYL HYDROCARBON RECEPTOR (AHR) MODULATOR COMPOUNDS PHENEX PHARMACEUTICALS AG (DE) 2020-12-02 EP disclosed
EP-3466953-A1 PYRROLO[2,3-D]PYRIMIDINE DERIVATIVE AS JANUS KINASE INHIBITOR Incyte Holdings Corporation (US) 2019-04-10 EP disclosed
WO-2018141857-A1 ARYL HYDROCARBON RECEPTOR (AHR) MODULATOR COMPOUNDS PHENEX PHARMACEUTICALS AG (DE) 2018-08-09 WO disclosed
US-9814722-B2 Heteroaryl substituted pyrrolo[2,3-B] pyridines and pyrrolo[2,3-B] pyrimidines as janus kinase inhibitors INCYTE HOLDINGS CORPORATION (US) 2017-11-14 US disclosed
EP-3184526-A1 PYRROLO[2,3-D]PYRIMIDINE DERIVATIVES AS JANUS KINASE INHIBITOR Incyte Holdings Corporation (US) 2017-06-28 EP disclosed
US-9662335-B2 Heteroaryl substituted pyrrolo[2,3-B] pyridines and pyrrolo[2,3-B] pyrimidines as janus kinase inhibitors INCYTE HOLDINGS CORPORATION (US) 2017-05-30 US disclosed
CN-1964973-A Pyrrazolo-pyrimidine derivatives HOFFMANN LA ROCHE (CH) 2007-05-16 CN disclosed
WO-2007039439-A1 OXADIAZOLYL PYRAZOLO-PYRIMIDINES AS MGLUR2 ANTAGONISTS F.HOFFMANN-LA ROCHE AG (CH) 2007-04-12 WO disclosed
US-20070072879-A1 Novel compounds as metabotropic glutamate receptor antagonists HOFFMANN-LA ROCHE INC. 2007-03-29 US disclosed
EP-1761541-A1 PYRRAZOLO-PYRIMIDINE DERIVATIVES F.HOFFMANN-LA ROCHE AG (CH) 2007-03-14 EP disclosed
US-20060217387-A1 Acetylenyl-pyrazolo-pyrimidine derivatives F. HOFFMANN-LA ROCHE AG, A SWISS COMPANY (CH) 2006-09-28 US disclosed
WO-2006099972-A1 ACETYLENYL-PYRAZOLO-PVRIMIDINE DERIVATIVES AS MGLUR2 ANTAGONISTS F. HOFFMANN-LA ROCHE AG (CH) 2006-09-28 WO disclosed
US-20060183756-A1 Pyrrazolo-pyrimidine derivatives F. HOFFMANN-LA ROCHE AG (CH) 2006-08-17 US disclosed
WO-2006084634-A1 PYRAZOLO-PYRIMIDINE DERIVATIVES AS MGLUR2 ANTAGONISTS F.HOFFMANN-LA ROCHE AG (CH) 2006-08-17 WO disclosed
WO-2005123738-A1 PYRRAZOLO-PYRIMIDINE DERIVATIVES F.HOFFMANN-LA ROCHE AG (CH) 2005-12-29 WO disclosed
US-20050282827-A1 Pyrazolo-pyrimidine derivatives F. HOFFMANN-LA ROCHE AG (CH) 2005-12-22 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 (4 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-20050282827-A1 Pyrazolo-pyrimidine derivatives P2RX3, P2RX1, P2RX5 KIF11 2531/4885TRPV4 1924/4885AR 3012/4885
US-20060217387-A1 Acetylenyl-pyrazolo-pyrimidine derivatives NAT1, TPMT, ACAT1 KIF11 1003/4885TRPV4 3247/4885AR 892/4885
US-20060183756-A1 Pyrrazolo-pyrimidine derivatives GRM1, GRM2, GRM3 KIF11 2437/4885TRPV4 336/4885AR 902/4885
US-20070072879-A1 Novel compounds as metabotropic glutamate receptor antagonists GRM1, GRM2, GRM3 KIF11 1593/4885TRPV4 890/4885AR 1228/4885

“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.