SCHEMBL13690302

SCHEMBL13690302

CCCCOc1cccc2cc(C(=O)O)n(C)c12

nearest known ligand 0.49

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
▸ MCL1 Q07820 4/20 0.49
▸ SRD5A2 P31213 2/20 0.43
▸ PLA2G4A P47712 1/20 0.43
▸ KDM4E B2RXH2 2/20 0.43
▸ ALDH1A1 P00352 2/20 0.43
▸ HPGD P15428 2/20 0.43
▸ HSD17B10 Q99714 2/20 0.43
▸ CNR2 P34972 3/20 0.41
▸ CNR1 P21554 1/20 0.41
▸ CCR2 P41597 1/20 0.41
▸ SRD5A1 P18405 1/20 0.41
▸ TP53 P04637 1/20 0.41
▸ TSHR P16473 1/20 0.41
▸ SMN1; SMN2 Q16637 1/20 0.41
▸ GFER P55789 1/20 0.41
▸ PTPN11 Q06124 1/20 0.40
▸ MCHR1 Q99705 1/20 0.40

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
SCHEMBL13690239 0.86 TP53 (0.41) MCL1KDM4EHPGDCNR2CNR1
SCHEMBL3160643 0.82 SRD5A2 (0.61) MCL1SRD5A2HPGDCCR2SRD5A1
SCHEMBL3747639 0.80 KDM4E (0.60) MCL1SRD5A2KDM4EALDH1A1HPGD
SCHEMBL7881374 0.76 MCL1 (0.43) MCL1SRD5A2SRD5A1
SCHEMBL14276250 0.75 MCL1 (0.50) MCL1SRD5A2KDM4EALDH1A1HPGD
SCHEMBL7882007 0.74 CNR1 (0.42) MCL1SRD5A2CNR2CNR1SRD5A1
SCHEMBL12170332 0.73 SRD5A2 (0.68) MCL1SRD5A2PLA2G4AKDM4EALDH1A1
SCHEMBL5115240 0.73 GFER (0.45) MCL1SRD5A2KDM4EALDH1A1HPGD
SCHEMBL4049554 0.73 MCL1 (0.44) MCL1SRD5A2KDM4EALDH1A1HPGD
SCHEMBL3229944 0.72 MCL1 (0.57) MCL1SRD5A2KDM4EALDH1A1HPGD

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-7592332-B2 Cytokine inhibitors BOEHRINGER INGELHEIM PHARMACEUTICALS, INC. (US) 2009-09-22 — — US disclosed
US-20090023701-A1 Cytokine Inhibitors AUNGST RONALD A 2009-01-22 — — US disclosed
EP-1867646-A1 Cytokine inhibitors Boehringer Ingelheim Pharmaceuticals, Inc. (US) 2007-12-19 — — EP disclosed
US-20070275946-A1 Cytokine Inhibitors AUNGST RONALD A 2007-11-29 — — US disclosed
US-7285545-B2 N-Pyridyl-7-substituted-2-indolecarboxamides, e.g., 1-Methyl-7-[2-(4-methyl-piperazin-1-yl)-pyrimidin-4-yloxy]-1H-indole-2-carboxylic acid (2-tert-butyl-5-methoxy-pyridin-4-yl)-amide; used to treat chronic inflammatory diseases BOEHRINGER INGELHEIM PHARMACEUTICALS, INC. (US) 2007-10-23 — — 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-20090023701-A1 Cytokine Inhibitors IL1B, TNF, IL1A MCL1 1950/4885SRD5A2 1553/4885PLA2G4A 2860/4885
US-20070275946-A1 Cytokine Inhibitors IL1B, TNF, IL1A MCL1 1950/4885SRD5A2 1553/4885PLA2G4A 2860/4885

“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.

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