SCHEMBL172838

SCHEMBL172838

COc1ccccc1-c1nc2c(c(=O)[nH]1)CCN(Cc1ccccc1)C2

nearest known ligand 0.55

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
CLPP Q16740 6/20 0.50
TNKS2 Q9H2K2 2/20 0.49
PARP1 P09874 1/20 0.49
PARP2 Q9UGN5 1/20 0.49
KDR P35968 1/20 0.49
SLC6A5 Q9Y345 1/20 0.49
STARD3 Q14849 1/20 0.46
C5AR1 P21730 1/20 0.46
TNKS O95271 1/20 0.46
CXCR2 P25025 1/20 0.45
DRD2 P14416 1/20 0.45
DRD4 P21917 1/20 0.45
DRD3 P35462 1/20 0.45

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
SCHEMBL4143952 0.92 CLPP (0.59) CLPPKDRC5AR1
SCHEMBL14107496 0.82 SLC6A5 (0.57) CLPPTNKS2PARP1PARP2KDR
SCHEMBL4864912 0.80 SLC6A5 (0.54) CLPPTNKS2PARP1PARP2SLC6A5
SCHEMBL3053501 0.79 SLC6A5 (0.58) CLPPTNKS2PARP1PARP2SLC6A5
SCHEMBL4871477 0.78 GAA (0.57) CLPPTNKS2PARP1PARP2KDR
SCHEMBL5226852 0.78 SLC6A5 (0.57) CLPPTNKS2PARP1PARP2SLC6A5
SCHEMBL172809 0.78 C5AR1 (0.51) CLPPTNKS2PARP1PARP2C5AR1
SCHEMBL721339 0.77 SLC6A5 (0.58) CLPPTNKS2PARP1PARP2SLC6A5
SCHEMBL10150419 0.77 KDM4E (0.62) TNKS2PARP1PARP2TNKS
SCHEMBL4148644 0.77 KDM4E (0.66) TNKS2PARP1PARP2TNKS

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
EP-1663994-B1 TETRAHYDROQUINAZOLINE COMPOUNDS AS INHIBITORS OF VOLTAGE-GATED ION CHANNELS VERTEX PHARMA (US) 2012-03-07 EP disclosed
US-20120040935-A1 COMPOSITIONS USEFUL AS INHIBITORS OF VOLTAGE-GATED ION CHANNELS VERTEX PHARMACEUTICALS, INC. (US) 2012-02-16 US disclosed
US-20120040935-A1 COMPOSITIONS USEFUL AS INHIBITORS OF VOLTAGE-GATED ION CHANNELS VERTEX PHARMACEUTICALS, INC. (US) 2012-02-16 US disclosed
US-7968545-B2 Compositions useful as inhibitors of voltage-gated ion channels VERTEX PHARMACEUTICALS INC. (US) 2011-06-28 US disclosed
US-7968545-B2 Compositions useful as inhibitors of voltage-gated ion channels VERTEX PHARMACEUTICALS INC. (US) 2011-06-28 US disclosed
WO-2005014558-A1 CONDENSED PYRAMIDINE COMPOUNDS AS INHIBITORS OF VOLTAGE-GATED ION CHANNELS VERTEX PHARMACEUTICALS INCORPORATED (US) 2005-02-17 WO 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-20120040935-A1 COMPOSITIONS USEFUL AS INHIBITORS OF VOLTAGE-GATED ION CHANNELS KCNQ1, KCNN2, KCNH3 CLPP 4126/4885TNKS2 2405/4885PARP1 4003/4885

“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.