Sugi Predict

Sugi Predict / Compounds / SCHEMBL3227686

SCHEMBL3227686

SCHEMBL3227686

O=C(c1ccc(-c2ccc(F)cc2)cc1)N1CCC(C(=O)NNc2cccc(F)c2)(c2ccc(F)cc2)CC1

nearest known ligand 0.48

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ CYP3A4 P08684 11/20 0.48
▸ USP2 O75604 8/20 0.47
▸ SMN1; SMN2 Q16637 4/20 0.47
▸ TSHR P16473 5/20 0.47
▸ ALDH1A1 P00352 3/20 0.47
▸ CYP2C19 P33261 3/20 0.46
▸ CYP2D6 P10635 2/20 0.46
▸ CYP1A2 P05177 5/20 0.44
▸ P2RX7 Q99572 1/20 0.44
▸ CYP2C9 P11712 2/20 0.43
▸ MAPK1 P28482 2/20 0.43
▸ ABL1 P00519 2/20 0.43
▸ BCR P11274 2/20 0.43
▸ HPGD P15428 1/20 0.43
▸ HIF1A Q16665 1/20 0.43
▸ HSD17B10 Q99714 1/20 0.43
▸ PTPN1 P18031 1/20 0.43
▸ MEN1 O00255 1/20 0.42
▸ KMT2A Q03164 1/20 0.42
▸ SLC6A7 Q99884 1/20 0.42

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
SCHEMBL13102505 0.91 HDAC1 (0.43) CYP3A4USP2SMN1; SMN2TSHRALDH1A1
SCHEMBL7907727 0.91 SLC6A7 (0.50) CYP3A4USP2TSHRCYP1A2MAPK1
SCHEMBL3107003 0.89 PTPN1 (0.50) TSHRP2RX7HPGDPTPN1MEN1
SCHEMBL3092523 0.89 CYP3A4 (0.51) CYP3A4USP2SMN1; SMN2TSHRALDH1A1
SCHEMBL3106971 0.88 PTPN1 (0.45) TSHRHPGDPTPN1MEN1KMT2A
SCHEMBL7900928 0.84 PTPN1 (0.46) TSHRALDH1A1HPGDPTPN1MEN1
SCHEMBL3110203 0.84 HSP90AA1 (0.47) PTPN1
SCHEMBL3092692 0.83 FASN (0.48) P2RX7PTPN1MEN1KMT2ASLC6A7
SCHEMBL13092423 0.80 SLC6A7 (0.50) CYP3A4SMN1; SMN2TSHRALDH1A1CYP2D6
SCHEMBL13092323 0.79 CYP3A4 (0.47) CYP3A4USP2SMN1; SMN2TSHRALDH1A1

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-8324250-B2 Piperidine derivatives as NK3 receptor antagonists HOFFMANN-LA ROCHE INC. (US) 2012-12-04 — — US disclosed
US-8324250-B2 Piperidine derivatives as NK3 receptor antagonists HOFFMANN-LA ROCHE INC. (US) 2012-12-04 — — US disclosed
US-8324250-B2 Piperidine derivatives as NK3 receptor antagonists HOFFMANN-LA ROCHE INC. (US) 2012-12-04 — — US disclosed
US-20100256126-A1 PIPERIDINE DERIVATIVES AS NK3 RECEPTOR ANTAGONISTS HOFFMANN-LA ROCHE, INC. 2010-10-07 — — US disclosed
US-20100256126-A1 PIPERIDINE DERIVATIVES AS NK3 RECEPTOR ANTAGONISTS HOFFMANN-LA ROCHE, INC. 2010-10-07 — — US disclosed
US-20100256126-A1 PIPERIDINE DERIVATIVES AS NK3 RECEPTOR ANTAGONISTS HOFFMANN-LA ROCHE, INC. 2010-10-07 — — US disclosed
WO-2010106081-A1 PIPERIDINE DERIVATIVES AS NK3 RECEPTOR ANTAGONISTS F. HOFFMANN-LA ROCHE AG (CH) 2010-09-23 — — 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 (1 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-20100256126-A1 PIPERIDINE DERIVATIVES AS NK3 RECEPTOR ANTAGONISTS HTR3A, OPRL1, OPRK1 CYP3A4 1349/4885USP2 4275/4885SMN1; SMN2 1960/4885

“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.