SCHEMBL84576

SCHEMBL84576

CC(C)c1cnc(N)c(C#N)c1

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
P2RX3 P56373 1/20 0.41
P2RX2 Q9UBL9 1/20 0.41
ALDH1A1 P00352 5/20 0.39
KDM4E B2RXH2 5/20 0.39
HTT P42858 2/20 0.39
LMNA P02545 2/20 0.39
HSD17B10 Q99714 1/20 0.39
CSNK1A1 P48729 1/20 0.38
CLK4 Q9HAZ1 1/20 0.38
MAP3K12 Q12852 3/20 0.37
GAA P10253 1/20 0.36
HPGD P15428 2/20 0.36
RAB9A P51151 2/20 0.36
NPC1 O15118 1/20 0.36
POLB P06746 1/20 0.36
SMN1; SMN2 Q16637 1/20 0.36
CYP1A2 P05177 1/20 0.35
CYP3A4 P08684 1/20 0.35
TSHR P16473 1/20 0.35
MAPK1 P28482 1/20 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
SCHEMBL14225098 0.79 ALDH1A1 (0.40) P2RX3P2RX2ALDH1A1KDM4EHPGD
SCHEMBL13523637 0.79 CHRNB2 (0.38) ALDH1A1KDM4ELMNAHPGDRAB9A
SCHEMBL3507834 0.78 CYP11B2 (0.36) ALDH1A1HPGDRAB9ANPC1POLB
SCHEMBL8697279 0.77 ADRB2 (0.38) ALDH1A1KDM4EHTTLMNAHSD17B10
SCHEMBL16248214 0.75 EGFR (0.40) P2RX3P2RX2ALDH1A1KDM4ELMNA
SCHEMBL20738304 0.75 AR (0.37) ALDH1A1HTTHSD17B10GAAHPGD
SCHEMBL9648469 0.75 HTT (0.37) ALDH1A1KDM4EHTTCSNK1A1CLK4
SCHEMBL9649455 0.75 CSNK1A1 (0.37) ALDH1A1KDM4EHTTCSNK1A1CLK4
SCHEMBL9446810 0.75 ADRB2 (0.37) ALDH1A1KDM4EHTTLMNAHSD17B10
SCHEMBL31695297 0.75 NOS3 (0.54) P2RX3P2RX2ALDH1A1KDM4EHTT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20210032207-A1 QUINOLONE COMPOUND OTSUKA PHARMACEUTICAL CO., LTD. (JP) 2021-02-04 US disclosed
EP-3318557-A2 QUINOLONE COMPOUND Otsuka Pharmaceutical Co., Ltd. (JP) 2018-05-09 EP disclosed
US-20170369510-A1 TRICYCLIC DLK INHIBITORS AND USES THEREOF GENENTECH, INC. (US) 2017-12-28 US disclosed
EP-2751083-B1 QUINOLONE COMPOUND OTSUKA PHARMA CO LTD (JP) 2017-12-27 EP disclosed
US-20170362180-A1 QUINOLONE COMPOUND OTSUKA PHARMA CO LTD (JP) 2017-12-21 US disclosed
US-8865732-B2 Heterocyclic compounds and uses thereof NOVARTIS AG (CH) 2014-10-21 US disclosed
US-20130210818-A1 Novel Heterocyclic Compounds and Uses Thereof NOVARTIS AG (CH) 2013-08-15 US disclosed
US-8129394-B2 Heteroaryl-substituted imidazole compounds and uses thereof NOVARTIS AG (CH) 2012-03-06 US disclosed
US-20100003246-A1 Novel heterocyclic compounds and uses therof NOVARTIS AG (CH) 2010-01-07 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 (5 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-20170362180-A1 QUINOLONE COMPOUND HAX1, NQO2, NHERF1 P2RX3 210/4885P2RX2 387/4885ALDH1A1 1445/4885
US-20170369510-A1 TRICYCLIC DLK INHIBITORS AND USES THEREOF NLK, DCLK2, DLK1 P2RX3 4010/4885P2RX2 3731/4885ALDH1A1 1787/4885
US-20210032207-A1 QUINOLONE COMPOUND HAX1, NQO2, CXCR1 P2RX3 274/4885P2RX2 483/4885ALDH1A1 1573/4885
US-20100003246-A1 Novel heterocyclic compounds and uses therof BRAF, ARAF, KRAS P2RX3 3456/4885P2RX2 3446/4885ALDH1A1 3257/4885
US-20130210818-A1 Novel Heterocyclic Compounds and Uses Thereof BRAF, RAF1, HRAS P2RX3 3943/4885P2RX2 3894/4885ALDH1A1 2358/4885

“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.