SCHEMBL16664689

SCHEMBL16664689

COc1cc(C#N)c(N)cc1F

nearest known ligand 0.49

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 2/20 0.49
KDM4E B2RXH2 1/20 0.49
USP2 O75604 1/20 0.49
AR P10275 7/20 0.39
HTR2A P28223 1/20 0.38
IMPDH2 P12268 1/20 0.37
IMPDH1 P20839 1/20 0.37
KHK P50053 1/20 0.36
P2RX3 P56373 1/20 0.35
P2RX2 Q9UBL9 1/20 0.35
IDH1 O75874 1/20 0.35
CYP11B1 P15538 1/20 0.35
CYP11B2 P19099 1/20 0.35
MAPKAPK2 P49137 1/20 0.35
CYP3A4 P08684 1/20 0.34
TSHR P16473 1/20 0.34
HSD17B10 Q99714 1/20 0.34
TDP1 Q9NUW8 1/20 0.34
POLB P06746 1/20 0.34
L3MBTL1 Q9Y468 1/20 0.34

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
SCHEMBL31716249 1.00 ALDH1A1 (0.49) ALDH1A1KDM4EUSP2ARHTR2A
SCHEMBL21996461 0.93 ALDH1A1 (0.49) ALDH1A1KDM4EUSP2ARHTR2A
SCHEMBL14993873 0.85 ALDH1A1 (0.49) ALDH1A1KDM4EUSP2ARHTR2A
SCHEMBL29560325 0.85 ALDH1A1 (0.49) ALDH1A1KDM4EUSP2ARHTR2A
SCHEMBL82833 0.84 ALDH1A1 (0.55) ALDH1A1KDM4EUSP2ARIMPDH2
SCHEMBL2731180 0.82 TRPV4 (0.45) ALDH1A1KDM4EUSP2ARHTR2A
SCHEMBL5326209 0.79 ALDH1A1 (0.50) ALDH1A1KDM4EUSP2ARIMPDH2
SCHEMBL11963120 0.79 TRPV4 (0.50) ALDH1A1KDM4EUSP2ARHTR2A
SCHEMBL3425063 0.79 KDM4E (0.48) ALDH1A1KDM4EUSP2ARHTR2A
SCHEMBL28902119 0.78 POLB (0.52) ALDH1A1KDM4EUSP2HTR2AIMPDH2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9458170-B2 Compound of camptothecin and preparation and use thereof YULIANG LI (CN) 2016-10-04 US disclosed
US-9458170-B2 Compound of camptothecin and preparation and use thereof YULIANG LI (CN) 2016-10-04 US disclosed
US-20150166559-A1 COMPOUND OF CAMPTOTHECIN AND PREPARATION AND USE THEREOF Li, Yuliang (CN) 2015-06-18 US disclosed
US-20150166559-A1 COMPOUND OF CAMPTOTHECIN AND PREPARATION AND USE THEREOF Li, Yuliang (CN) 2015-06-18 US disclosed
EP-2862571-A1 COMPOUND OF CAMPTOTHECIN AND PREPARATION AND USE THEREOF Li, Yuliang (MN) 2015-04-22 EP disclosed
CN-103958482-A Aminopyrimidine derivatives as lrrk2 modulators HOFFMANN LA ROCHE 2014-07-30 CN 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 (1 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-20150166559-A1 COMPOUND OF CAMPTOTHECIN AND PREPARATION AND USE THEREOF TOP2A, TOP2B, TYMP ALDH1A1 1386/4885KDM4E 4067/4885USP2 3677/4885

“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.