SCHEMBL2531998

SCHEMBL2531998

O=C(NCc1ccc(F)cc1)c1nc2n(c(=O)c1O)CCN(Cc1ccccc1)CC2

nearest known ligand 0.51

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
TP53 P04637 3/20 0.51
ALDH1A1 P00352 2/20 0.51
PRKAA2 P54646 1/20 0.51
KCNH2 Q12809 1/20 0.47
CYP2C9 P11712 1/20 0.47
MAPT P10636 3/20 0.47
SMN1; SMN2 Q16637 1/20 0.45
CNR2 P34972 1/20 0.44
SCD O00767 1/20 0.44
PTGER4 P35408 1/20 0.43
CLPP Q16740 1/20 0.42
CALCA P06881 1/20 0.42
FAAH O00519 1/20 0.42

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
SCHEMBL2209177 0.92 ALDH1A1 (0.52) TP53ALDH1A1PRKAA2KCNH2CYP2C9
SCHEMBL1376535 0.83 MAPT (0.61) TP53ALDH1A1KCNH2CYP2C9MAPT
SCHEMBL1750602 0.83 MAPT (0.63) TP53ALDH1A1KCNH2CYP2C9MAPT
SCHEMBL1376994 0.82 MAPT (0.60) TP53ALDH1A1KCNH2CYP2C9MAPT
SCHEMBL2203924 0.82 KCNH2 (0.51) TP53ALDH1A1PRKAA2KCNH2CYP2C9
SCHEMBL2204798 0.82 MAPT (0.51) TP53ALDH1A1KCNH2CYP2C9MAPT
SCHEMBL4397417 0.82 SCD (0.52) TP53ALDH1A1PRKAA2KCNH2CYP2C9
SCHEMBL2207526 0.81 SCD (0.52) TP53ALDH1A1PRKAA2KCNH2CYP2C9
SCHEMBL87295 0.81 KCNH2 (0.51) TP53ALDH1A1KCNH2CYP2C9MAPT
SCHEMBL2204304 0.80 KCNH2 (0.53) TP53ALDH1A1KCNH2CYP2C9MAPT

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-20110257162-A1 HIV INTEGRASE INHIBITORS SUMMA VINCENZO 2011-10-20 US claimed
US-20090253681-A1 HIV Integrase Inhibitors MSD ITALIA S.R.L. (IT) 2009-10-08 US claimed
US-20110257162-A1 HIV INTEGRASE INHIBITORS SUMMA VINCENZO 2011-10-20 US disclosed
US-20110257162-A1 HIV INTEGRASE INHIBITORS SUMMA VINCENZO 2011-10-20 US disclosed
US-7981879-B2 HIV integrase inhibitors Instituto di Ricerchi di Biologia Molecolare P. Angeletti S.p.A. (IT) 2011-07-19 US disclosed
US-7981879-B2 HIV integrase inhibitors Instituto di Ricerchi di Biologia Molecolare P. Angeletti S.p.A. (IT) 2011-07-19 US disclosed
US-20090253681-A1 HIV Integrase Inhibitors MSD ITALIA S.R.L. (IT) 2009-10-08 US disclosed
US-20090253681-A1 HIV Integrase Inhibitors MSD ITALIA S.R.L. (IT) 2009-10-08 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-20110257162-A1 HIV INTEGRASE INHIBITORS REV1, CDK9, INTS9 TP53 1367/4885ALDH1A1 4016/4885PRKAA2 3511/4885
US-20090253681-A1 HIV Integrase Inhibitors REV1, INTS9, H1-10 TP53 871/4885ALDH1A1 4120/4885PRKAA2 3650/4885

“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.