SCHEMBL12868670

SCHEMBL12868670

CC(C)(C)c1ncc(CCC(=O)O)s1

nearest known ligand 0.46

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
SLC6A3 Q01959 1/20 0.46
NR1H4 Q96RI1 3/20 0.40
FFAR1 O14842 1/20 0.40
ADRB2 P07550 2/20 0.38
ADRB1 P08588 2/20 0.38
ADRB3 P13945 2/20 0.38
RPS6KB2 Q9UBS0 1/20 0.38
P4HTM Q9NXG6 1/20 0.36
RXRA P19793 3/20 0.36
RXRB P28702 3/20 0.36
RXRG P48443 3/20 0.36
SCD O00767 1/20 0.35
HDAC6 Q9UBN7 1/20 0.35
NPSR1 Q6W5P4 1/20 0.34
APEX1 P27695 1/20 0.34
HDAC1 Q13547 1/20 0.33
HDAC2 Q92769 1/20 0.33

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
SCHEMBL21366192 0.83 SLC6A3 (0.48) SLC6A3RPS6KB2P4HTMRXRARXRB
SCHEMBL13091417 0.83 RPS6KB2 (0.44) SLC6A3RPS6KB2
SCHEMBL11568943 0.77 HCAR2 (0.48) SLC6A3NR1H4FFAR1ADRB2ADRB1
SCHEMBL11926964 0.77 SLC6A3 (0.44) SLC6A3
SCHEMBL25212455 0.75 SMN1; SMN2 (0.46) SLC6A3FFAR1ADRB2ADRB1ADRB3
SCHEMBL17996066 0.74 SLC6A3 (0.45) SLC6A3HDAC6
SCHEMBL5835647 0.74 SMN1; SMN2 (0.49) FFAR1ADRB2ADRB1ADRB3RPS6KB2
SCHEMBL12667373 0.74 FDPS (0.43) SLC6A3NPSR1
SCHEMBL13094326 0.73 ADRB2 (0.43) FFAR1ADRB2ADRB1ADRB3RPS6KB2
SCHEMBL9468296 0.73 LMNA (0.53) FFAR1ADRB2ADRB1ADRB3SCD

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
US-8304403-B2 Heterocyclic CETP inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2012-11-06 US disclosed
US-7888376-B2 Cholesteryl ester transfer protein (CETP) inhibitors; atherosclerosis and cardiovascular diseases; N-(1-(5-chloropyridin-2-yl)-1-(3-fluoro-5-(trifluoromethyl)phenyl)-2-phenylethyl)-4-(trifluoromethyl)thiazol-2-amine; Alzheimer's, atherosclerosis, venous thrombosis, peripheral vascular disease BRISTOL-MYERS SQUIBB COMPANY (US) 2011-02-15 US disclosed
US-20100267669-A1 HETEROCYCLIC CETP INHIBITORS BRISTOL-MYERS SQUIBB COMPANY 2010-10-21 US disclosed
US-7790770-B2 Heterocyclic CETP inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2010-09-07 US disclosed
US-20070161685-A1 HETEROCYCLIC CETP INHIBITORS BRISTOL-MYERS SQUIBB COMPANY 2007-07-12 US disclosed
US-20070135631-A1 HETEROCYCLIC CETP INHIBITORS BRISTOL-MYERS SQUIBB COMPANY 2007-06-14 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-20070161685-A1 HETEROCYCLIC CETP INHIBITORS CETP, CES1, NPC1 SLC6A3 4839/4885NR1H4 258/4885FFAR1 518/4885
US-20070135631-A1 HETEROCYCLIC CETP INHIBITORS CETP, CES1, NPC1 SLC6A3 4839/4885NR1H4 258/4885FFAR1 518/4885
US-20100267669-A1 HETEROCYCLIC CETP INHIBITORS CETP, CES1, NPC1 SLC6A3 4839/4885NR1H4 258/4885FFAR1 518/4885

“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.