SCHEMBL84271

SCHEMBL84271

N#Cc1cccc(CCO)c1N

nearest known ligand 0.49

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
PLAU P00749 1/20 0.35
ESR2 Q92731 1/20 0.34
MAP2K1 Q02750 1/20 0.34
ALDH1A1 P00352 3/20 0.34
FFAR1 O14842 2/20 0.34
KDM4E B2RXH2 2/20 0.34
CYP1A2 P05177 2/20 0.33
CYP3A4 P08684 2/20 0.33
CYP2C9 P11712 2/20 0.33
CYP2C19 P33261 2/20 0.33
KMT2A Q03164 1/20 0.33
HTR2A P28223 1/20 0.33
HTR2C P28335 1/20 0.33
CYP19A1 P11511 1/20 0.33
TSHR P16473 1/20 0.32
MAPT P10636 2/20 0.32
SMN1; SMN2 Q16637 1/20 0.32
ADRA2C P18825 1/20 0.31

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
SCHEMBL9685552 0.85 CHRNE (0.37) PLAUESR2MAP2K1ALDH1A1KDM4E
SCHEMBL6457244 0.81 AR (0.39) PLAUMAP2K1ALDH1A1KDM4ECYP1A2
SCHEMBL30129807 0.80 FFAR1 (0.44) ESR2ALDH1A1FFAR1KDM4EKMT2A
SCHEMBL536176 0.80 FFAR1 (0.44) ESR2ALDH1A1FFAR1KDM4EKMT2A
SCHEMBL9686928 0.79 TLR8 (0.41) ALDH1A1KMT2ATSHRMAPTSMN1; SMN2
SCHEMBL26463373 0.79 PNMT (0.39) PLAUMAP2K1ALDH1A1KDM4ECYP1A2
SCHEMBL29278135 0.78 NOTUM (0.35) ESR2ALDH1A1FFAR1KMT2AHTR2A
SCHEMBL4247247 0.77 TLR8 (0.42) TSHR
SCHEMBL7863918 0.77 GABRA1 (0.40) PLAUMAP2K1ALDH1A1KDM4ECYP1A2
SCHEMBL10798754 0.77 PLAU (0.36) PLAUMAP2K1ALDH1A1KDM4ECYP1A2

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 4 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20120122892-A1 CHEMICAL COMPOUNDS ASTRAZENECA AB (SE) 2012-05-17 US disclosed
US-8129403-B2 e.g. 2-[9-(5-Cyclopropyl-1H-pyrazol-3-yl)-6-methyl-9H-purin-2-ylamino]-2-(4-fluorophenyl)ethanol; tropomyosin-related kinases (Trk's) inhibitor; anticarcinoganic agent; solid tumors and leukemia ASTRAZENECA AB (SE) 2012-03-06 US disclosed
US-20090227648-A1 PYRAZOLE DERIVATIVES USEFUL FOR THE TREATMENT OF CANCER ASTRAZENECA AB 2009-09-10 US disclosed
US-20080176872-A1 Chemical Compounds ASTRAZENECA AB (SE) 2008-07-24 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 (3 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-20080176872-A1 Chemical Compounds TP53, XPOT, KRAS PLAU 3607/4885ESR2 520/4885MAP2K1 4702/4885
US-20120122892-A1 CHEMICAL COMPOUNDS TP53, XPOT, KRAS PLAU 3653/4885ESR2 419/4885MAP2K1 4695/4885
US-20090227648-A1 PYRAZOLE DERIVATIVES USEFUL FOR THE TREATMENT OF CANCER TP53, PDK2, PDK1 PLAU 3050/4885ESR2 1678/4885MAP2K1 4404/4885

“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.