SCHEMBL1101952

SCHEMBL1101952

CSc1nc2c(cc1C#N)CC(C(C)(C)C)CC2

nearest known ligand 0.59

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
KDM4E B2RXH2 8/20 0.59
ALDH1A1 P00352 11/20 0.41
CYP1A2 P05177 1/20 0.41
CYP2C9 P11712 1/20 0.41
CYP2C19 P33261 1/20 0.41
POLB P06746 1/20 0.41
TSHR P16473 4/20 0.40
HSD17B10 Q99714 3/20 0.40
HTT P42858 3/20 0.40
ALOX15 P16050 2/20 0.40
L3MBTL1 Q9Y468 2/20 0.40
MAPK1 P28482 1/20 0.40
MAPT P10636 2/20 0.40
MEN1 O00255 1/20 0.40
RAB9A P51151 1/20 0.40
KMT2A Q03164 1/20 0.40
HIF1A Q16665 1/20 0.40
NPSR1 Q6W5P4 3/20 0.39
HPGD P15428 2/20 0.39
TDP1 Q9NUW8 1/20 0.38

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
SCHEMBL4702486 0.85 KDM4E (0.60) KDM4EALDH1A1TSHRHSD17B10HTT
SCHEMBL7999907 0.83 KDM4E (0.63) KDM4EALDH1A1CYP1A2CYP2C9CYP2C19
SCHEMBL4705570 0.82 MAPT (0.37) KDM4EALDH1A1CYP1A2CYP2C9CYP2C19
SCHEMBL1101908 0.75 KDM4E (0.94) KDM4EALDH1A1CYP1A2CYP2C9CYP2C19
SCHEMBL1101890 0.75 KDM4E (1.00) KDM4EALDH1A1TSHRHSD17B10HTT
SCHEMBL4789200 0.74 ALDH1A1 (0.43) KDM4EALDH1A1TSHRHSD17B10HTT
SCHEMBL4702566 0.74 KDM4E (0.32) KDM4EALDH1A1POLBTSHRHSD17B10
SCHEMBL22690984 0.71 ALDH1A1 (0.35) KDM4EALDH1A1POLBHSD17B10L3MBTL1
SCHEMBL4788489 0.71 ALDH1A1 (0.35) KDM4EALDH1A1POLBHSD17B10L3MBTL1
SCHEMBL5997040 0.70 TP53 (0.36) KDM4EALDH1A1POLBHSD17B10L3MBTL1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20130184258-A1 Compositions Useful as Inhibitors of Voltage-Gated Sodium Channels VERTEX PHARMACEUTICALS INCORPORATED (US) 2013-07-18 US disclosed
US-8309543-B2 Compositions useful as inhibitors of voltage-gated sodium channels VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-11-13 US disclosed
US-8309543-B2 Compositions useful as inhibitors of voltage-gated sodium channels VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-11-13 US disclosed
US-20120238578-A1 COMPOSITIONS USEFUL AS INHIBITORS OF VOLTAGE-GATED SODIUM CHANNELS VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-09-20 US disclosed
US-20120238578-A1 COMPOSITIONS USEFUL AS INHIBITORS OF VOLTAGE-GATED SODIUM CHANNELS VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-09-20 US disclosed
US-8202861-B2 Drugs for various disorders VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-06-19 US disclosed
US-8202861-B2 Drugs for various disorders VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-06-19 US disclosed
US-8153655-B2 Compositions useful as inhibitors of voltage-gated sodium channels VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-04-10 US disclosed
US-20100087479-A1 Compositions Useful as Inhibitors of Voltage-Gated Sodium Channels VERTEX PHARMACEUTICALS INCORPORATED (US) 2010-04-08 US disclosed
US-7615563-B2 Compositions useful as inhibitors of voltage-gated sodium channels VERTEX PHARMACEUTICALS INCORPORATED 2009-11-10 US disclosed
US-20060025415-A1 Compositions useful as inhibitors of voltage-gated sodium channels VERTEX PHARMACEUTICALS INCORPORATED 2006-02-02 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-20120238578-A1 COMPOSITIONS USEFUL AS INHIBITORS OF VOLTAGE-GATED SODIUM CHANNELS SCNN1G, KCNN3, KCNN2 KDM4E 2385/4885ALDH1A1 2811/4885CYP1A2 4265/4885
US-20100087479-A1 Compositions Useful as Inhibitors of Voltage-Gated Sodium Channels SCNN1G, KCNN3, KCNN2 KDM4E 2385/4885ALDH1A1 2811/4885CYP1A2 4265/4885
US-20060025415-A1 Compositions useful as inhibitors of voltage-gated sodium channels SCNN1G, KCNN3, KCNN2 KDM4E 2385/4885ALDH1A1 2811/4885CYP1A2 4265/4885
US-20130184258-A1 Compositions Useful as Inhibitors of Voltage-Gated Sodium Channels SCNN1G, KCNN3, KCNN2 KDM4E 2385/4885ALDH1A1 2811/4885CYP1A2 4265/4885

“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.