SCHEMBL3712946

SCHEMBL3712946

Cn1nc2ccccc2c1OBOc1c2ccccc2nn1C

nearest known ligand 0.45

Predicted protein targets (top 5)

geneUniProtsupporting neighboursconfidence
▸ MPO P05164 14/20 0.45
▸ ATM Q13315 1/20 0.44
▸ SLC9A1 P19634 1/20 0.37
▸ KEAP1 Q14145 1/20 0.37
▸ SLC2A1 P11166 1/20 0.35

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
SCHEMBL20132949 0.81 MPO (0.61) MPOATMSLC9A1KEAP1
SCHEMBL147219 0.70 SLC9A1 (0.43) MPOATMSLC9A1KEAP1SLC2A1
SCHEMBL2914480 0.70 MAPT (0.46) MPOSLC9A1KEAP1SLC2A1
SCHEMBL13067164 0.68 ESR2 (0.49) MPOATMSLC9A1KEAP1SLC2A1
SCHEMBL17831574 0.68 MPO (0.42) MPOATMSLC9A1KEAP1SLC2A1
SCHEMBL2673505 0.68 SLC9A1 (0.42) MPOATMSLC9A1KEAP1SLC2A1
SCHEMBL3712944 0.68 SLC9A1 (0.38) MPOATMSLC9A1KEAP1SLC2A1
SCHEMBL7580249 0.67 KDM5A (0.48) MPOATMSLC9A1KEAP1SLC2A1
SCHEMBL18233735 0.65 SLC9A1 (0.39) MPOATMSLC9A1KEAP1SLC2A1
SCHEMBL13106202 0.65 MPO (0.42) MPOATMSLC9A1KEAP1SLC2A1

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-20150051179-A1 NOVEL STEROIDAL CYP17 INHIBITORS/ANTIANDROGENS TOKAI PHARMACEUTICALS, INC. 2015-02-19 — — US disclosed
US-8791095-B2 Steroidal CYP17 inhibitors/antiandrogens TOKAI PHARMACEUTICALS, INC. (US) 2014-07-29 — — US disclosed
US-20110312924-A1 NOVEL STEROIDAL CYP17 INHIBITORS/ANTIANDROGENS TOKAI PHARMACEUTICALS, INC. (US) 2011-12-22 — — US disclosed
WO-2010091303-A1 NOVEL STEROIDAL CYP17 INHIBITORS/ANTIANDROGENS TOKAI PHARMACEUTICALS (US) 2010-08-12 — — 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 (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-20110312924-A1 NOVEL STEROIDAL CYP17 INHIBITORS/ANTIANDROGENS CYP11B1, HSD17B7, CYP17A1 MPO 2163/4885ATM 2807/4885SLC9A1 2619/4885
US-20150051179-A1 NOVEL STEROIDAL CYP17 INHIBITORS/ANTIANDROGENS CYP11B1, HSD17B7, CYP17A1 MPO 2163/4885ATM 2807/4885SLC9A1 2619/4885

“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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