SCHEMBL2120264

SCHEMBL2120264

CCSc1ccccc1-c1ccc(Br)cc1

nearest known ligand 0.46

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HTR7 P34969 2/20 0.46
NPC1 O15118 4/20 0.42
ATM Q13315 1/20 0.42
ALOX5AP P20292 1/20 0.41
FEN1 P39748 1/20 0.41
ALDH1A1 P00352 3/20 0.40
MAPK1 P28482 2/20 0.40
SMN1; SMN2 Q16637 4/20 0.39
SLC6A3 Q01959 1/20 0.39
BCHE P06276 1/20 0.39
S100A4 P26447 2/20 0.37
MAP2K7 O14733 1/20 0.37
CDC25A P30304 1/20 0.37
CDC25B P30305 1/20 0.37
KDM4E B2RXH2 2/20 0.36
LMNA P02545 2/20 0.36
HTT P42858 2/20 0.36
GLA P06280 1/20 0.36
GAA P10253 1/20 0.36
RXFP1 Q9HBX9 1/20 0.36

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
SCHEMBL3785373 0.84 HTR7 (0.61) HTR7NPC1ATMALOX5APFEN1
SCHEMBL3789854 0.81 HTR7 (0.46) HTR7NPC1ATMALOX5APFEN1
SCHEMBL30958568 0.80 NPC1 (0.47) HTR7NPC1ATMALOX5APFEN1
SCHEMBL2122528 0.79 ALDH1A1 (0.44) HTR7NPC1ALOX5APFEN1ALDH1A1
SCHEMBL8588225 0.78 ALDH1A1 (0.48) HTR7NPC1ALOX5APFEN1ALDH1A1
SCHEMBL7714839 0.76 HTR7 (0.45) HTR7NPC1ATMALDH1A1SMN1; SMN2
SCHEMBL5050088 0.74 ALOX5AP (0.46) HTR7NPC1ALOX5APFEN1ALDH1A1
SCHEMBL22892608 0.74 KMT2A (0.40) NPC1ALDH1A1MAPK1SMN1; SMN2BCHE
SCHEMBL19125933 0.72 ALDH1A1 (0.63) NPC1ALDH1A1MAPK1SMN1; SMN2SLC6A3
SCHEMBL7522172 0.72 ALDH1A1 (0.63) NPC1ALDH1A1MAPK1SMN1; SMN2SLC6A3

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-10155004-B2 17-hydroxy-17-pentafluoroethyl-estra-4,9(10)-dien-11-aryl derivatives, method of production thereof and use thereof for the treatment of diseases BAYER INTELLECTUAL PROPERTY GMBH (DE) 2018-12-18 US disclosed
US-9717739-B2 17-hydroxy-17-pentafluoroethyl-estra-4,9(10)-dien-11-aryl derivatives, method of production thereof and use thereof for the treatment of diseases BAYER INTELLECTUAL PROPERTY GMBH (DE) 2017-08-01 US disclosed
US-20170202857-A1 17-HYDROXY-17-PENTAFLUOROETHYL-ESTRA-4,9(10)-DIEN-11-ARYL DERIVATIVES, METHOD OF PRODUCTION THEREOF AND USE THEREOF FOR THE TREATMENT OF DISEASES BAYER PHARMA AKTIENGESELLSCHAFT (DE) 2017-07-20 US disclosed
US-20150342962-A1 17-HYDROXY-17-PENTAFLUOROETHYL-ESTRA-4,9(10)-DIEN-11-ARYL DERIVATIVES, METHOD OF PRODUCTION THEREOF AND USE THEREOF FOR THE TREATMENT OF DISEASES BAYER IP GMBH (DE) 2015-12-03 US disclosed
US-8278469-B2 17-hydroxy-17-pentafluoroethyl-estra-4,9(10)-dien-11-aryl derivatives, method of production thereof and use thereof for the treatment of diseases BAYER PHARMA AKTIENGESELLSCHAFT (DE) 2012-10-02 US disclosed
US-20120149670-A1 17-HYDROXY-17-PENTAFLUOROETHYL-ESTRA-4,9(10)-DIEN-11-ARYL DERIVATIVES, METHOD OF PRODUCTION THEREOF AND USE THEREOF FOR THE TREATMENT OF DISEASES BAYER PHARMA AKTIENGESELLSCHAFT (DE) 2012-06-14 US disclosed
US-20120094969-A1 17-HYDROXY-17-PENTAFLUOROETHYL-ESTRA-4,9(10)-DIEN-11-ARYL DERIVATIVES, METHOD OF PRODUCTION THEREOF AND USE THEREOF FOR THE TREATMENT OF DISEASES BAYER PHARMA AKTIENGESELLSCHAFT (DE) 2012-04-19 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 (5 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-10155004-B2 17-hydroxy-17-pentafluoroethyl-estra-4,9(10)-dien-11-aryl derivatives, method of production thereof and use thereof for the treatment of diseases CYP19A1, SHBG, HSD17B11 HTR7 789/4885NPC1 4350/4885ATM 3341/4885
US-20170202857-A1 17-HYDROXY-17-PENTAFLUOROETHYL-ESTRA-4,9(10)-DIEN-11-ARYL DERIVATIVES, METHOD OF PRODUCTION THEREOF AND USE THEREOF FOR THE TREATMENT OF DISEASES CYP19A1, SHBG, HSD17B11 HTR7 789/4885NPC1 4350/4885ATM 3341/4885
US-20150342962-A1 17-HYDROXY-17-PENTAFLUOROETHYL-ESTRA-4,9(10)-DIEN-11-ARYL DERIVATIVES, METHOD OF PRODUCTION THEREOF AND USE THEREOF FOR THE TREATMENT OF DISEASES CYP19A1, SHBG, HSD17B11 HTR7 789/4885NPC1 4350/4885ATM 3341/4885
US-20120094969-A1 17-HYDROXY-17-PENTAFLUOROETHYL-ESTRA-4,9(10)-DIEN-11-ARYL DERIVATIVES, METHOD OF PRODUCTION THEREOF AND USE THEREOF FOR THE TREATMENT OF DISEASES CYP19A1, SHBG, HSD17B11 HTR7 789/4885NPC1 4350/4885ATM 3341/4885
US-20120149670-A1 17-HYDROXY-17-PENTAFLUOROETHYL-ESTRA-4,9(10)-DIEN-11-ARYL DERIVATIVES, METHOD OF PRODUCTION THEREOF AND USE THEREOF FOR THE TREATMENT OF DISEASES CYP19A1, SHBG, HSD17B11 HTR7 789/4885NPC1 4350/4885ATM 3341/4885

“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.