SCHEMBL4072686

SCHEMBL4072686

COc1ccccc1-c1nc(N2CCN(C(=O)OCC(C)C)CC2)c2c(C)csc2n1

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
KMT2A Q03164 6/20 0.44
SMN1; SMN2 Q16637 4/20 0.42
NPSR1 Q6W5P4 1/20 0.42
MEN1 O00255 5/20 0.40
CYP1A2 P05177 2/20 0.39
CYP3A4 P08684 2/20 0.39
TSHR P16473 1/20 0.39
MAPT P10636 5/20 0.39
KDM4E B2RXH2 3/20 0.39
MAPK1 P28482 3/20 0.39
HTT P42858 2/20 0.39
TACR3 P29371 1/20 0.38
LMNA P02545 5/20 0.38
ALDH1A1 P00352 2/20 0.38
HSD17B10 Q99714 1/20 0.38
USP2 O75604 2/20 0.37
P2RY12 Q9H244 2/20 0.37
CYP2D6 P10635 1/20 0.37
CLK4 Q9HAZ1 1/20 0.37
PRKCI P41743 1/20 0.37

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
SCHEMBL4075948 0.90 KMT2A (0.45) KMT2ASMN1; SMN2NPSR1MEN1TSHR
SCHEMBL5481476 0.85 DRD2 (0.41) KMT2ASMN1; SMN2MEN1MAPTKDM4E
SCHEMBL4072435 0.81 CYP1A2 (0.49) KMT2AMEN1CYP1A2CYP3A4TSHR
SCHEMBL4071404 0.79 KDM4E (0.41) SMN1; SMN2NPSR1MAPTKDM4EMAPK1
SCHEMBL4068177 0.75 NPC1 (0.42) KMT2ASMN1; SMN2NPSR1MEN1CYP1A2
SCHEMBL4392692 0.74 DRD2 (0.42) SMN1; SMN2NPSR1TSHRMAPTKDM4E
SCHEMBL14340933 0.74 KMT2A (0.47) KMT2ASMN1; SMN2MEN1TSHRMAPT
SCHEMBL4072431 0.73 SLC6A2 (0.37) KMT2AMEN1CYP1A2KDM4EALDH1A1
SCHEMBL1259822 0.73 MEN1 (0.47) KMT2ASMN1; SMN2NPSR1MEN1MAPT
SCHEMBL1084967 0.72 MEN1 (0.45) KMT2ASMN1; SMN2NPSR1MEN1CYP1A2

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-8883781-B2 Thienopyrimidines useful as modulators of ion channels VERTEX PHARMACEUTICALS INCORPORATED (US) 2014-11-11 US disclosed
US-8883781-B2 Thienopyrimidines useful as modulators of ion channels VERTEX PHARMACEUTICALS INCORPORATED (US) 2014-11-11 US disclosed
US-8883781-B2 Thienopyrimidines useful as modulators of ion channels VERTEX PHARMACEUTICALS INCORPORATED (US) 2014-11-11 US disclosed
EP-2043654-A2 THIENOPYRIMIDINES USEFUL AS MODULATORS OF ION CHANNELS Vertex Pharmaceuticals, Inc. (US) 2009-04-08 EP disclosed
WO-2007146284-A2 THIENOPYRIMIDINES USEFUL AS MODULATORS OF ION CHANNELS VERTEX PHARMACEUTICALS INCORPORATED (US) 2007-12-21 WO disclosed
WO-2007146284-A2 THIENOPYRIMIDINES USEFUL AS MODULATORS OF ION CHANNELS VERTEX PHARMACEUTICALS INCORPORATED (US) 2007-12-21 WO disclosed
US-20070287717-A1 Thienopyrimidines useful as modulators of ion channels VERTEX PHARMACEUTICALS INCORPORATED 2007-12-13 US disclosed
US-20070287717-A1 Thienopyrimidines useful as modulators of ion channels VERTEX PHARMACEUTICALS INCORPORATED 2007-12-13 US disclosed
US-20070287717-A1 Thienopyrimidines useful as modulators of ion channels VERTEX PHARMACEUTICALS INCORPORATED 2007-12-13 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 (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-20070287717-A1 Thienopyrimidines useful as modulators of ion channels KCNJ1, KCNJ2, TRPV1 KMT2A 2787/4885SMN1; SMN2 888/4885NPSR1 3056/4885

“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.