SCHEMBL2226421

SCHEMBL2226421

COC(=O)c1cccc(OCCN2CCCC2)c1

nearest known ligand 0.66

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
NPSR1 Q6W5P4 1/20 0.66
KDM4E B2RXH2 5/20 0.65
ESR1 P03372 7/20 0.63
ALDH1A1 P00352 2/20 0.61
SMN1; SMN2 Q16637 1/20 0.61
POLB P06746 1/20 0.58
GAA P10253 1/20 0.58
HRH3 Q9Y5N1 1/20 0.58
KMT2A Q03164 1/20 0.57
DRD2 P14416 1/20 0.57
DRD3 P35462 1/20 0.57
LTA4H P09960 2/20 0.56
BACE1 P56817 1/20 0.54
ESR2 Q92731 1/20 0.54

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
SCHEMBL2089469 0.94 KDM4E (0.66) NPSR1KDM4EESR1ALDH1A1SMN1; SMN2
SCHEMBL2089343 0.92 KDM4E (0.68) NPSR1KDM4EESR1ALDH1A1SMN1; SMN2
SCHEMBL385247 0.89 KDM4E (0.62) NPSR1KDM4EALDH1A1SMN1; SMN2GAA
SCHEMBL11809078 0.86 ESR1 (0.65) NPSR1KDM4EESR1ALDH1A1SMN1; SMN2
SCHEMBL11805107 0.85 ESR1 (0.67) NPSR1KDM4EESR1ALDH1A1SMN1; SMN2
SCHEMBL9942403 0.85 HRH3 (0.69) KDM4EESR1POLBGAAHRH3
SCHEMBL11803296 0.85 ESR1 (0.67) NPSR1KDM4EESR1ALDH1A1SMN1; SMN2
SCHEMBL5728988 0.85 HRH3 (0.77) NPSR1KDM4EESR1ALDH1A1SMN1; SMN2
SCHEMBL2741672 0.84 HRH3 (0.71) KDM4EESR1POLBGAAHRH3
SCHEMBL18595108 0.84 HRH3 (0.71) KDM4EESR1POLBGAAHRH3

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 36 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20170210748-A1 ASK 1 INHIBITING PYRROLOPYRIMIDINE DERIVATIVES Convergence Pharmaceuticals Limited (GB) 2017-07-27 US disclosed
US-20170210748-A1 ASK 1 INHIBITING PYRROLOPYRIMIDINE DERIVATIVES Convergence Pharmaceuticals Limited (GB) 2017-07-27 US disclosed
US-20170210748-A1 ASK 1 INHIBITING PYRROLOPYRIMIDINE DERIVATIVES Convergence Pharmaceuticals Limited (GB) 2017-07-27 US disclosed
US-9585886-B2 ASK1 inhibiting pyrrolopyrimidine derivatives CALCHAN LIMITED (GB) 2017-03-07 US disclosed
US-9585886-B2 ASK1 inhibiting pyrrolopyrimidine derivatives CALCHAN LIMITED (GB) 2017-03-07 US disclosed
US-9585886-B2 ASK1 inhibiting pyrrolopyrimidine derivatives CALCHAN LIMITED (GB) 2017-03-07 US disclosed
EP-2651417-B1 ASK1 INHIBITING PYRROLOPYRIMIDINE DERIVATIVES CALCHAN LTD (GB) 2016-11-30 EP disclosed
EP-2651417-B1 ASK1 INHIBITING PYRROLOPYRIMIDINE DERIVATIVES CALCHAN LTD (GB) 2016-11-30 EP disclosed
US-20160067251-A1 ASK 1 INHIBITING PYRROLOPYRIMIDINE DERIVATIVES GALAPAGOS NV (BE) 2016-03-10 US disclosed
US-20160067251-A1 ASK 1 INHIBITING PYRROLOPYRIMIDINE DERIVATIVES GALAPAGOS NV (BE) 2016-03-10 US disclosed
US-20130217617-A1 Pyruvamide Compounds as Inhibitors of Dust Mite Group 1 Peptidase Allergen and Their Use THE UNIVERSITY OF MANCHESTER (GB) 2013-08-22 US disclosed
US-20130217617-A1 Pyruvamide Compounds as Inhibitors of Dust Mite Group 1 Peptidase Allergen and Their Use THE UNIVERSITY OF MANCHESTER (GB) 2013-08-22 US disclosed
US-20130217617-A1 Pyruvamide Compounds as Inhibitors of Dust Mite Group 1 Peptidase Allergen and Their Use THE UNIVERSITY OF MANCHESTER (GB) 2013-08-22 US disclosed
US-20120322722-A1 Pyruvamide Compounds as Inhibitors of Dust Mite Group 1 Peptidase Allergen and Their Use THE UNIVERSITY OF MANCHESTER (GB) 2012-12-20 US disclosed
US-20120322722-A1 Pyruvamide Compounds as Inhibitors of Dust Mite Group 1 Peptidase Allergen and Their Use THE UNIVERSITY OF MANCHESTER (GB) 2012-12-20 US disclosed
US-20120322722-A1 Pyruvamide Compounds as Inhibitors of Dust Mite Group 1 Peptidase Allergen and Their Use THE UNIVERSITY OF MANCHESTER (GB) 2012-12-20 US disclosed
WO-2012080735-A1 ASK1 INHIBITING PYRROLOPYRIMIDINE DERIVATIVES Convergence Pharmaceuticals Limited (GB) 2012-06-21 WO disclosed
WO-2012080735-A1 ASK1 INHIBITING PYRROLOPYRIMIDINE DERIVATIVES Convergence Pharmaceuticals Limited (GB) 2012-06-21 WO disclosed
WO-2011089396-A2 PYRUVAMIDE COMPOUNDS AS INHIBITORS OF DUST MITE GROUP 1 PEPTIDASE ALLERGEN AND THEIR USE. ST GEORGE'S HOSPITAL MEDICAL SCHOOL (GB) 2011-07-28 WO disclosed
WO-2011089396-A2 PYRUVAMIDE COMPOUNDS AS INHIBITORS OF DUST MITE GROUP 1 PEPTIDASE ALLERGEN AND THEIR USE. ST GEORGE'S HOSPITAL MEDICAL SCHOOL (GB) 2011-07-28 WO 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 (4 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-20170210748-A1 ASK 1 INHIBITING PYRROLOPYRIMIDINE DERIVATIVES YES1, IRAK1, TBK1 NPSR1 2388/4885KDM4E 1099/4885ESR1 2030/4885
US-20130217617-A1 Pyruvamide Compounds as Inhibitors of Dust Mite Group 1 Peptidase Allergen and Their Use PREP, DPEP1, DPP8 NPSR1 2444/4885KDM4E 586/4885ESR1 4251/4885
US-20160067251-A1 ASK 1 INHIBITING PYRROLOPYRIMIDINE DERIVATIVES YES1, IRAK1, TBK1 NPSR1 2388/4885KDM4E 1099/4885ESR1 2030/4885
US-20120322722-A1 Pyruvamide Compounds as Inhibitors of Dust Mite Group 1 Peptidase Allergen and Their Use PREP, DPEP1, PEPD NPSR1 2542/4885KDM4E 497/4885ESR1 4215/4885

“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.