SCHEMBL13487595

SCHEMBL13487595

CC1CCc2cc(Br)ccc2C1C

nearest known ligand 0.47

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
SRD5A1 P18405 1/20 0.47
HTR2A P28223 2/20 0.40
HTR2C P28335 2/20 0.40
HTR2B P41595 1/20 0.40
SLC6A4 P31645 4/20 0.39
PNMT P11086 2/20 0.39
ADRA2A P08913 1/20 0.39
ADRA2B P18089 1/20 0.39
ADRA2C P18825 1/20 0.39
KDM1A O60341 2/20 0.38
CAMK2A Q9UQM7 1/20 0.37
OPRM1 P35372 2/20 0.36
OPRD1 P41143 1/20 0.36
OPRK1 P41145 1/20 0.36
SLC6A2 P23975 1/20 0.35
PDK1 Q15118 1/20 0.35
PDK2 Q15119 1/20 0.35
PDK3 Q15120 1/20 0.35
PDK4 Q16654 1/20 0.35
ASIC3 Q9UHC3 1/20 0.34

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
SCHEMBL10024954 0.81 SRD5A1 (0.49) SRD5A1HTR2AHTR2CHTR2BSLC6A4
SCHEMBL13948754 0.81 SRD5A1 (0.49) SRD5A1HTR2AHTR2CHTR2BSLC6A4
SCHEMBL25831640 0.81 SRD5A1 (0.49) SRD5A1HTR2AHTR2CHTR2BSLC6A4
SCHEMBL13319532 0.80 SRD5A1 (0.46) SRD5A1HTR2AHTR2CHTR2BSLC6A4
SCHEMBL27260973 0.78 SRD5A1 (0.45) SRD5A1HTR2AHTR2CHTR2BSLC6A4
SCHEMBL13491585 0.78 SRD5A1 (0.47) SRD5A1HTR2AHTR2CHTR2BSLC6A4
SCHEMBL13175771 0.78 DRD2 (0.31)
SCHEMBL683191 0.78 ESR1 (0.50) HTR2BSLC6A4OPRM1
SCHEMBL13487602 0.78 HTR2C (0.50) SRD5A1HTR2AHTR2CHTR2BSLC6A4
SCHEMBL13319527 0.78 SRD5A1 (0.47) SRD5A1HTR2AHTR2CHTR2BSLC6A4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20140288036-A1 NOVEL C-17-HETEROARYL STEROIDAL CYP17 INHIBITORS/ANTIANDROGENS, IN VITRO BIOLOGICAL ACTIVITIES, PHARMACOKINETICS AND ANTITUMOR ACTIVITY THE UNIVERSITY OF MARYLAND, BALTIMORE (US) 2014-09-25 US disclosed
US-20100048914-A1 Novel C-17-Heteroaryl Steroidal Cyp17 Inhibitors/Antiandrogens, In Vitro Biological Activities, Pharmacokinetics and Antitumor Activity UNIVERSITY OF MARYLAND, BALTIMORE 2010-02-25 US disclosed
US-20100048913-A1 Novel C-17-Heteroaryl Steroidal CYP17 Inhibitors/Antiandrogens;Synthesis In Vitro Biological Activities, Pharmacokinetics and Antitumor Activity UNIVERSITY OF MARYLAND, BALTIMORE 2010-02-25 US disclosed
US-20100047338-A1 Novel C-17-Heteroaryl Steroidal CYP17 Inhibitors/Antiandrogens, In Vitro Biological Activities, Pharmacokinetics and Antitumor Activity UNIVERSITY OF MARYLAND, BALTIMORE 2010-02-25 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 (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-20100047338-A1 Novel C-17-Heteroaryl Steroidal CYP17 Inhibitors/Antiandrogens, In Vitro Biological Activities, Pharmacokinetics and Antitumor Activity CYP17A1, HSD17B1, HSD17B7 SRD5A1 28/4885HTR2A 3517/4885HTR2C 1243/4885
US-20100048914-A1 Novel C-17-Heteroaryl Steroidal Cyp17 Inhibitors/Antiandrogens, In Vitro Biological Activities, Pharmacokinetics and Antitumor Activity CYP17A1, HSD17B1, CYP21A2 SRD5A1 32/4885HTR2A 3447/4885HTR2C 1189/4885
US-20100048913-A1 Novel C-17-Heteroaryl Steroidal CYP17 Inhibitors/Antiandrogens;Synthesis In Vitro Biological Activities, Pharmacokinetics and Antitumor Activity CYP17A1, HSD17B1, HSD17B7 SRD5A1 29/4885HTR2A 2986/4885HTR2C 982/4885
US-20140288036-A1 NOVEL C-17-HETEROARYL STEROIDAL CYP17 INHIBITORS/ANTIANDROGENS, IN VITRO BIOLOGICAL ACTIVITIES, PHARMACOKINETICS AND ANTITUMOR ACTIVITY CYP17A1, HSD17B1, HSD17B7 SRD5A1 28/4885HTR2A 3517/4885HTR2C 1243/4885

“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.