SCHEMBL13044094

SCHEMBL13044094

CC(C)C(=O)c1nc(C(C)(C)C)cs1

nearest known ligand 0.41

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ATAD2 Q6PL18 1/20 0.41
NPC1 O15118 8/20 0.40
RAB9A P51151 7/20 0.40
SMN1; SMN2 Q16637 4/20 0.40
ALDH1A1 P00352 4/20 0.40
MEN1 O00255 4/20 0.40
KMT2A Q03164 4/20 0.40
MAPK1 P28482 3/20 0.40
POLB P06746 2/20 0.40
TAS1R3 Q7RTX0 1/20 0.40
TAS1R1 Q7RTX1 1/20 0.40
TAS1R2 Q8TE23 1/20 0.40
FFAR2 O15552 1/20 0.40
LMNA P02545 5/20 0.39
NPSR1 Q6W5P4 3/20 0.39
HPGD P15428 2/20 0.39
HSD17B10 Q99714 2/20 0.39
ALOX15 P16050 1/20 0.39
TSHR P16473 1/20 0.39
KDM4E B2RXH2 4/20 0.38

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
SCHEMBL9927079 0.84 CTSK (0.44) MEN1KMT2AFFAR2LMNAHPGD
SCHEMBL13078323 0.79 ATAD2 (0.44) ATAD2NPC1RAB9ASMN1; SMN2ALDH1A1
SCHEMBL1397634 0.79 NPC1 (0.46) ATAD2NPC1RAB9ASMN1; SMN2ALDH1A1
SCHEMBL15221459 0.78 ATAD2 (0.48) ATAD2NPC1RAB9ASMN1; SMN2ALDH1A1
SCHEMBL2677290 0.78 ATAD2 (0.43) ATAD2NPC1RAB9ASMN1; SMN2ALDH1A1
SCHEMBL6840492 0.76 HSD17B10 (0.43) NPC1RAB9ASMN1; SMN2ALDH1A1KMT2A
SCHEMBL12321708 0.75 SMN1; SMN2 (0.47) ATAD2NPC1RAB9ASMN1; SMN2ALDH1A1
SCHEMBL21448956 0.75 ATAD2 (0.44) ATAD2NPC1RAB9ASMN1; SMN2ALDH1A1
SCHEMBL18407333 0.74 SMN1; SMN2 (0.46) ATAD2NPC1RAB9ASMN1; SMN2ALDH1A1
SCHEMBL11964576 0.73 KDM1A (0.41) NPC1RAB9AALDH1A1KDM4EMAPT

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-7829571-B2 Cyclic derivatives as modulators of chemokine receptor activity BRISTOL-MYERS SQUIBB COMPANY (US) 2010-11-09 US disclosed
US-20090124668-A1 CYCLIC DERIVATIVES AS MODULATORS OF CHEMOKINE RECEPTOR ACTIVITY BRISTOL-MYERS SQUIBB COMPANY 2009-05-14 US disclosed
US-7482335-B2 Cyclic derivatives as modulators of chemokine receptor activity BRISTOL-MYERS SQUIBB COMPANY (US) 2009-01-27 US disclosed
US-20070032526-A1 Cyclic derivatives as modulators of chemokine receptor activity CARTER PEROY H 2007-02-08 US disclosed
US-7163937-B2 Cyclic derivatives as modulators of chemokine receptor activity BRISTOL-MYERS SQUIBB COMPANY (US) 2007-01-16 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-20070032526-A1 Cyclic derivatives as modulators of chemokine receptor activity CCL11, CCL2, CCR1 ATAD2 4392/4885NPC1 1175/4885RAB9A 1940/4885
US-20090124668-A1 CYCLIC DERIVATIVES AS MODULATORS OF CHEMOKINE RECEPTOR ACTIVITY CCL11, CCL2, CCR1 ATAD2 4392/4885NPC1 1175/4885RAB9A 1940/4885

“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.