SCHEMBL11985523

SCHEMBL11985523

Cc1nc(CC(=O)C(C)(C)C)c(C)s1

nearest known ligand 0.36

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
GAA P10253 1/20 0.36
SLC6A3 Q01959 1/20 0.36
ACKR3 P25106 1/20 0.34
APEX1 P27695 1/20 0.33
NPC1 O15118 2/20 0.33
RAB9A P51151 2/20 0.33
SHMT1 P34896 1/20 0.33
SHMT2 P34897 1/20 0.33
PPARD Q03181 1/20 0.32
PPARA Q07869 1/20 0.32
ADRB3 P13945 1/20 0.31
FPR3 P25089 1/20 0.31
FPR2 P25090 1/20 0.31
KMT2A Q03164 1/20 0.31
SMN1; SMN2 Q16637 2/20 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
SCHEMBL855931 0.79 SLC6A3 (0.41) GAASLC6A3NPC1RAB9AKMT2A
SCHEMBL15478255 0.79 SLC6A3 (0.38) GAASLC6A3ACKR3NPC1RAB9A
SCHEMBL2827987 0.78 GAA (0.56) GAASLC6A3NPC1RAB9ASMN1; SMN2
SCHEMBL2177924 0.77 HTT (0.41) GAASLC6A3ACKR3NPC1RAB9A
SCHEMBL13799644 0.76 SMN1; SMN2 (0.44) GAANPC1KMT2ASMN1; SMN2
SCHEMBL2827059 0.76 KDM4E (0.43) GAASLC6A3ACKR3NPC1RAB9A
SCHEMBL13196362 0.76 SLC6A3 (0.36) GAASLC6A3ACKR3NPC1RAB9A
SCHEMBL11985510 0.74 GAA (0.40) GAASLC6A3ACKR3APEX1NPC1
SCHEMBL13851715 0.74 SLC6A3 (0.39) GAASLC6A3ACKR3NPC1RAB9A
SCHEMBL10109756 0.70 SLC6A3 (0.37) SLC6A3

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8653260-B2 Hydroxymethyl pyrrolidines as beta 3 adrenergic receptor agonists MERCK SHARP & DOHME CORP. (US) 2014-02-18 US disclosed
US-20120258963-A1 HYDROXYMETHYL PYRROLIDINES AS BETA 3 ADRENERGIC RECEPTOR AGONISTS MERCK SHARP & DOHME CORP. 2012-10-11 US disclosed
US-8247415-B2 Hydroxymethyl pyrrolidines as β3 adrenergic receptor agonists MERCK SHARP & DOHME CORP. (US) 2012-08-21 US disclosed
US-20090253705-A1 HYDROXYMETHYL PYRROLIDINES AS BETA 3 ADRENERGIC RECEPTOR AGONISTS MERCK SHARP & DOHME LLC 2009-10-08 US disclosed
US-20090137601-A1 L-Phenylalanine Derivatives ASTRAZENECA AB (SE) 2009-05-28 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 (3 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-20120258963-A1 HYDROXYMETHYL PYRROLIDINES AS BETA 3 ADRENERGIC RECEPTOR AGONISTS ADRB3, ADRB1, ADRB2 GAA 2920/4885SLC6A3 481/4885ACKR3 323/4885
US-20090253705-A1 HYDROXYMETHYL PYRROLIDINES AS BETA 3 ADRENERGIC RECEPTOR AGONISTS ADRB3, ADRB1, ADRB2 GAA 2920/4885SLC6A3 481/4885ACKR3 323/4885
US-20090137601-A1 L-Phenylalanine Derivatives ITGB5, ITGB1, ITGA2B GAA 2385/4885SLC6A3 1605/4885ACKR3 3313/4885

“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.