SCHEMBL508578

SCHEMBL508578

Cc1n[nH]c(CNCc2ccc(C#N)cc2)c1Oc1cc(Cl)cc(C#N)c1

nearest known ligand 0.53

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
KCNH2 Q12809 4/20 0.53
CYP3A4 P08684 4/20 0.43
CACNA1B Q00975 2/20 0.43
CACNA1G O43497 1/20 0.43
CYP2C9 P11712 2/20 0.37
CYP2D6 P10635 1/20 0.37
PIK3R1 P27986 2/20 0.36
PIK3CA P42336 2/20 0.36
SCN8A Q9UQD0 1/20 0.36
LMNA P02545 1/20 0.36
HTT P42858 1/20 0.36
SMN1; SMN2 Q16637 1/20 0.36
CYP2C19 P33261 1/20 0.35
PDE5A O76074 1/20 0.35
LOXL2 Q9Y4K0 1/20 0.35
PLK4 O00444 1/20 0.34
NTRK1 P04629 1/20 0.32
AKR1B1 P15121 1/20 0.32
IDO1 P14902 1/20 0.32

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
SCHEMBL5228111 0.96 KCNH2 (0.53) KCNH2CYP3A4CACNA1BCACNA1GCYP2C9
SCHEMBL508181 0.96 KCNH2 (0.47) KCNH2CYP3A4CACNA1BCACNA1GPIK3R1
SCHEMBL5228148 0.95 KCNH2 (0.53) KCNH2CYP3A4CACNA1BCACNA1GCYP2C9
SCHEMBL5226919 0.93 KCNH2 (0.51) KCNH2CYP3A4CACNA1BCACNA1GCYP2C9
SCHEMBL5225076 0.93 KCNH2 (0.51) KCNH2CYP3A4CACNA1BCACNA1GCYP2C9
SCHEMBL5228883 0.93 KCNH2 (0.53) KCNH2CYP3A4CACNA1BCACNA1GCYP2C9
SCHEMBL5227097 0.92 KCNH2 (0.52) KCNH2CYP3A4CACNA1BCACNA1GCYP2C9
SCHEMBL5226433 0.91 KCNH2 (0.51) KCNH2CYP3A4CACNA1BCACNA1GCYP2C9
SCHEMBL5226456 0.91 KCNH2 (0.48) KCNH2CYP3A4CACNA1BCACNA1GCYP2C9
SCHEMBL5229265 0.89 KCNH2 (0.51) KCNH2CYP3A4CYP2C9CYP2D6SCN8A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1377556-B1 PYRAZOLE DERIVATIVES FOR TREATING HIV PFIZER LTD (GB) 2007-04-04 EP claimed
EP-1762567-A1 Pyrazole derivatives for treating HIV Pfizer Limited (GB) 2007-03-14 EP claimed
US-20030100554-A1 Pyrazole derivatives JONES LYN HOWARD (GB) 2003-05-29 US claimed
EP-1762567-B1 Pyrazole derivatives for treating HIV PFIZER LTD (GB) 2012-05-02 EP disclosed
US-20120029192-A1 Pyrazole Derivatives PFIZER INC 2012-02-02 US disclosed
US-20120029192-A1 Pyrazole Derivatives PFIZER INC 2012-02-02 US disclosed
US-8063044-B2 Pyrazole derivatives PFIZER INC. (US) 2011-11-22 US disclosed
US-8063044-B2 Pyrazole derivatives PFIZER INC. (US) 2011-11-22 US disclosed
US-8063044-B2 Pyrazole derivatives PFIZER INC. (US) 2011-11-22 US disclosed
US-20090215712-A1 PYRAZOLE DERIVATIVES PFIZER INC 2009-08-27 US disclosed
US-20090215712-A1 PYRAZOLE DERIVATIVES PFIZER INC 2009-08-27 US disclosed
US-7435728-B2 Pyrazole derivatives PFIZER INC (US) 2008-10-14 US disclosed
US-7435728-B2 Pyrazole derivatives PFIZER INC (US) 2008-10-14 US disclosed
EP-1377556-B1 PYRAZOLE DERIVATIVES FOR TREATING HIV PFIZER LTD (GB) 2007-04-04 EP disclosed
EP-1377556-B1 PYRAZOLE DERIVATIVES FOR TREATING HIV PFIZER LTD (GB) 2007-04-04 EP disclosed
EP-1762567-A1 Pyrazole derivatives for treating HIV Pfizer Limited (GB) 2007-03-14 EP disclosed
EP-1762567-A1 Pyrazole derivatives for treating HIV Pfizer Limited (GB) 2007-03-14 EP disclosed
US-7109228-B2 Pyrazole derivatives AGOURON PHARMACEUTICALS, INC. (US) 2006-09-19 US disclosed
US-20060020012-A1 Pyrazole derivatives PFIZER INC 2006-01-26 US disclosed
US-20030100554-A1 Pyrazole derivatives JONES LYN HOWARD (GB) 2003-05-29 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-20090215712-A1 PYRAZOLE DERIVATIVES RRM2B, REV1, RRM2 KCNH2 3441/4885CYP3A4 69/4885CACNA1B 4223/4885
US-20060020012-A1 Pyrazole derivatives PDCD11, RTF1, REV1 KCNH2 3304/4885CYP3A4 55/4885CACNA1B 4075/4885
US-20120029192-A1 Pyrazole Derivatives POLRMT, PDCD11, DPYD KCNH2 3548/4885CYP3A4 62/4885CACNA1B 4196/4885
US-20030100554-A1 Pyrazole derivatives REV1, SARS1, CYP2F1 KCNH2 3503/4885CYP3A4 47/4885CACNA1B 3933/4885

“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.