SCHEMBL509996

SCHEMBL509996

CC(=O)N1CCN(Cc2[nH]nc(C)c2Oc2cc(Cl)cc(C#N)c2)CC1

nearest known ligand 0.50

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
KCNH2 Q12809 4/20 0.50
CYP3A4 P08684 2/20 0.43
CYP11B2 P19099 2/20 0.39
CYP11B1 P15538 1/20 0.39
MEN1 O00255 2/20 0.38
KMT2A Q03164 2/20 0.38
CYP2C9 P11712 2/20 0.38
CYP1A2 P05177 1/20 0.38
TSHR P16473 1/20 0.38
CHEK1 O14757 1/20 0.38
CDK7 P50613 1/20 0.38
LMNA P02545 1/20 0.36
ATM Q13315 1/20 0.35
CYP2D6 P10635 1/20 0.35
CYP2C19 P33261 1/20 0.35
HRH3 Q9Y5N1 1/20 0.35
ALDH1A1 P00352 2/20 0.35

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
SCHEMBL5226802 0.93 KCNH2 (0.50) KCNH2CYP3A4CYP11B2CYP11B1CYP2C9
SCHEMBL509154 0.91 KCNH2 (0.48) KCNH2CYP3A4CYP11B2CYP11B1CYP2C9
SCHEMBL5225036 0.90 LMNA (0.41) KCNH2MEN1KMT2ACHEK1LMNA
SCHEMBL1347408 0.90 KCNH2 (0.48) KCNH2CYP3A4CYP11B2CYP11B1CYP2C9
SCHEMBL14540417 0.89 KCNH2 (0.47) KCNH2CYP3A4CYP11B2CYP11B1CYP2C9
SCHEMBL508346 0.87 KCNH2 (0.54) KCNH2CYP3A4CYP11B2CYP11B1CYP2C9
SCHEMBL509896 0.85 KCNH2 (0.50) KCNH2CYP3A4CYP11B2CYP11B1CYP2C9
SCHEMBL5230128 0.82 KCNH2 (0.46) KCNH2CYP3A4
SCHEMBL10250900 0.78 KCNH2 (0.78) KCNH2CYP3A4KMT2ACYP2C9CYP2D6
SCHEMBL509378 0.77 KCNH2 (0.62) KCNH2CYP3A4KMT2ACYP2C9CYP2D6

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 21 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
EP-1377556-A1 PYRAZOLE DERIVATIVES FOR TREATING HIV Pfizer Limited (GB) 2004-01-07 EP claimed
US-20030100554-A1 Pyrazole derivatives JONES LYN HOWARD (GB) 2003-05-29 US claimed
WO-2002085860-A1 PYRAZOLE DERIVATIVES FOR TREATING HIV PFIZER LIMITED (GB) 2002-10-31 WO 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-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-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 69/4885CYP11B2 916/4885
US-20060020012-A1 Pyrazole derivatives PDCD11, RTF1, REV1 KCNH2 3304/4885CYP3A4 55/4885CYP11B2 960/4885
US-20120029192-A1 Pyrazole Derivatives POLRMT, PDCD11, DPYD KCNH2 3548/4885CYP3A4 62/4885CYP11B2 544/4885
US-20030100554-A1 Pyrazole derivatives REV1, SARS1, CYP2F1 KCNH2 3503/4885CYP3A4 47/4885CYP11B2 415/4885

“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.