SCHEMBL628736

SCHEMBL628736

O=C(O)c1cnc(C2CCC3(CC2)OCCO3)s1

nearest known ligand 0.39

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HCAR2 Q8TDS4 1/20 0.39
RXRA P19793 3/20 0.36
RXRB P28702 3/20 0.36
RXRG P48443 3/20 0.36
RARB P10826 2/20 0.36
RARG P13631 2/20 0.36
IKBKE Q14164 1/20 0.35
TBK1 Q9UHD2 1/20 0.35
RARA P10276 1/20 0.34
C5AR1 P21730 1/20 0.34
MAPK1 P28482 2/20 0.33
MAPT P10636 3/20 0.33
POLB P06746 1/20 0.33
ALDH1A1 P00352 6/20 0.32
NPC1 O15118 3/20 0.32
RAB9A P51151 3/20 0.32
LMNA P02545 2/20 0.32
USP2 O75604 1/20 0.32
HPGD P15428 1/20 0.32
SMN1; SMN2 Q16637 2/20 0.32

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
SCHEMBL628266 0.87 GSK3B (0.34) IKBKETBK1C5AR1MAPK1MAPT
SCHEMBL16703224 0.83 HCAR2 (0.50) HCAR2RXRARXRBRXRGRARB
SCHEMBL30908520 0.82 HCAR2 (0.43) HCAR2RXRARXRBRXRGRARB
SCHEMBL744144 0.82 ALDH1A1 (0.46) MAPK1MAPTPOLBALDH1A1NPC1
SCHEMBL23164588 0.81 ALDH1A1 (0.33) IKBKETBK1C5AR1MAPK1MAPT
SCHEMBL23146241 0.80 HCAR2 (0.47) HCAR2RXRARXRBRXRGRARB
SCHEMBL3748515 0.79 ALDH1A1 (0.34) MAPK1MAPTPOLBALDH1A1NPC1
SCHEMBL19984737 0.78 TRPV3 (0.34) C5AR1
SCHEMBL12342269 0.78 PDE10A (0.35) C5AR1MAPK1MAPTALDH1A1NPC1
SCHEMBL30463578 0.78 STAT3 (0.33) MAPK1MAPTPOLBALDH1A1LMNA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2419417-B1 4-AZETIDINYL-1-HETEROARYL-CYCLOHEXANE ANTAGONISTS OF CCR2 JANSSEN PHARMACEUTICA NV (BE) 2015-03-25 EP disclosed
EP-2419417-B1 4-AZETIDINYL-1-HETEROARYL-CYCLOHEXANE ANTAGONISTS OF CCR2 JANSSEN PHARMACEUTICA NV (BE) 2015-03-25 EP disclosed
US-8269015-B2 4-azetidinyl-1-heteroaryl-cyclohexane antagonists of CCR2 JANSSEN PHARMACEUTICA N.V. (BE) 2012-09-18 US disclosed
US-8269015-B2 4-azetidinyl-1-heteroaryl-cyclohexane antagonists of CCR2 JANSSEN PHARMACEUTICA N.V. (BE) 2012-09-18 US disclosed
US-8269015-B2 4-azetidinyl-1-heteroaryl-cyclohexane antagonists of CCR2 JANSSEN PHARMACEUTICA N.V. (BE) 2012-09-18 US disclosed
EP-2419417-A1 4-AZETIDINYL-1-HETEROARYL-CYCLOHEXANE ANTAGONISTS OF CCR2 Janssen Pharmaceutica, N.V. (BE) 2012-02-22 EP disclosed
WO-2010121011-A1 4-AZETIDINYL-1-HETEROARYL-CYCLOHEXANE ANTAGONISTS OF CCR2 JANSSEN PHARMACEUTICA NV (BE) 2010-10-21 WO disclosed
WO-2010121011-A1 4-AZETIDINYL-1-HETEROARYL-CYCLOHEXANE ANTAGONISTS OF CCR2 JANSSEN PHARMACEUTICA NV (BE) 2010-10-21 WO disclosed
US-20100267688-A1 4-AZETIDINYL-1-HETEROARYL-CYCLOHEXANE ANTAGONISTS OF CCR2 JANSSEN PHARMACEUTICA N.V. (BE) 2010-10-21 US disclosed
US-20100267688-A1 4-AZETIDINYL-1-HETEROARYL-CYCLOHEXANE ANTAGONISTS OF CCR2 JANSSEN PHARMACEUTICA N.V. (BE) 2010-10-21 US disclosed
US-20100267688-A1 4-AZETIDINYL-1-HETEROARYL-CYCLOHEXANE ANTAGONISTS OF CCR2 JANSSEN PHARMACEUTICA N.V. (BE) 2010-10-21 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 (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-20100267688-A1 4-AZETIDINYL-1-HETEROARYL-CYCLOHEXANE ANTAGONISTS OF CCR2 CCR2, CCR1, CCR5 HCAR2 56/4885RXRA 284/4885RXRB 317/4885

“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.