SCHEMBL621572

SCHEMBL621572

CCOC(=O)c1cc(Br)cc2c(CC3CCCS(O)(O)C3)c[nH]c12

nearest known ligand 0.39

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
GABRA1 P14867 2/20 0.39
GABRB2 P47870 2/20 0.39
GABRB1 P18505 1/20 0.39
GABRA3 P34903 1/20 0.39
CLEC4M Q9H2X3 1/20 0.36
CYP1A2 P05177 1/20 0.35
CYP3A4 P08684 1/20 0.35
CYP2C19 P33261 1/20 0.35
KDM4E B2RXH2 3/20 0.34
MAPT P10636 2/20 0.34
OPRK1 P41145 5/20 0.33
LMNA P02545 2/20 0.33
ALDH1A1 P00352 2/20 0.33
SMN1; SMN2 Q16637 1/20 0.33
PDE3B Q13370 1/20 0.31
PDE3A Q14432 1/20 0.31
KMT2A Q03164 1/20 0.31
SLC6A4 P31645 1/20 0.30

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
SCHEMBL618823 0.94 GABRA1 (0.40) GABRA1GABRB2GABRB1GABRA3CLEC4M
SCHEMBL619277 0.90 GABRA1 (0.39) GABRA1GABRB2GABRB1GABRA3CLEC4M
SCHEMBL618824 0.86 GABRA1 (0.40) GABRA1GABRB2GABRB1GABRA3CLEC4M
SCHEMBL621439 0.86 SLC6A4 (0.33) SMN1; SMN2SLC6A4
SCHEMBL619983 0.83 IKBKB (0.41) GABRA1GABRB2GABRB1GABRA3CLEC4M
SCHEMBL619833 0.82 GABRA1 (0.39) GABRA1GABRB2GABRB1GABRA3CLEC4M
SCHEMBL13322091 0.82 GABRA1 (0.39) GABRA1GABRB2GABRB1GABRA3CLEC4M
SCHEMBL621126 0.79 SLC6A4 (0.34) SMN1; SMN2SLC6A4
SCHEMBL619868 0.79 GABRA1 (0.40) GABRA1GABRB2GABRB1GABRA3CLEC4M
SCHEMBL621311 0.79 GABRA1 (0.40) GABRA1GABRB2GABRB1GABRA3CLEC4M

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8372875-B2 Indole carboxamides as IKK2 inhibitors GlaxoSmithKline, LLC (US) 2013-02-12 US disclosed
US-20120040958-A1 INDOLE CARBOXAMIDES AS IKK2 INHIBITORS GLAXOSMITHKLINE LLC 2012-02-16 US disclosed
US-8071584-B2 Indole carboxamides as IKK2 inhibitors GLAXOSMITHKLINE LLC (US) 2011-12-06 US disclosed
US-20100130468-A1 INDOLE CARBOXAMIDES AS IKK2 INHIBITORS GLAXOSMITHKLINE LLC 2010-05-27 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 (2 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-20120040958-A1 INDOLE CARBOXAMIDES AS IKK2 INHIBITORS IDO2, IDO1, NFKBIA GABRA1 3643/4885GABRB2 2866/4885GABRB1 3533/4885
US-20100130468-A1 INDOLE CARBOXAMIDES AS IKK2 INHIBITORS IDO2, IDO1, NFKBIA GABRA1 3653/4885GABRB2 2864/4885GABRB1 3536/4885

“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.