SCHEMBL6442848

SCHEMBL6442848

C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(-c3nn[nH]n3)ccc(F)c12

nearest known ligand 0.55

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
CYP2C19 P33261 5/20 0.55
CYP2D6 P10635 4/20 0.55
CYP2C9 P11712 4/20 0.55
CYP3A4 P08684 2/20 0.53
PARP1 P09874 2/20 0.43
GHSR Q92847 4/20 0.40
SMO Q99835 5/20 0.38

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
SCHEMBL6442845 1.00 CYP2C19 (0.55) CYP2C19CYP2D6CYP2C9CYP3A4PARP1
SCHEMBL6442483 0.90 CYP2C19 (0.48) CYP2C19CYP2D6CYP2C9CYP3A4PARP1
SCHEMBL6442488 0.90 CYP2C19 (0.48) CYP2C19CYP2D6CYP2C9CYP3A4PARP1
SCHEMBL6442520 0.87 CYP2C9 (0.50) CYP2C19CYP2D6CYP2C9CYP3A4PARP1
SCHEMBL6441584 0.87 CYP2C19 (0.56) CYP2C19CYP2D6CYP2C9CYP3A4PARP1
SCHEMBL6441585 0.87 CYP2C19 (0.56) CYP2C19CYP2D6CYP2C9CYP3A4PARP1
SCHEMBL6444069 0.85 CYP2D6 (0.55) CYP2C19CYP2D6CYP2C9CYP3A4PARP1
SCHEMBL6444064 0.85 CYP2D6 (0.55) CYP2C19CYP2D6CYP2C9CYP3A4PARP1
SCHEMBL6440925 0.84 CYP2C19 (0.53) CYP2C19CYP2D6CYP2C9CYP3A4PARP1
SCHEMBL6443789 0.84 CYP2D6 (0.54) CYP2C19CYP2D6CYP2C9CYP3A4PARP1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2002004440-A9 COMPOSITION AND ANTIVIRAL ACTIVITY OF SUBSTITUTED INDOLEOXOACETIC PIPERAZINE DERIVATIVES BRISTOL MYERS SQUIBB CO (US) 2005-11-03 WO claimed
EP-1299382-B1 COMPOSITION AND ANTIVIRAL ACTIVITY OF SUBSTITUTED INDOLEOXOACETIC PIPERAZINE DERIVATIVES BRISTOL MYERS SQUIBB CO (US) 2005-09-21 EP claimed
EP-1299382-A4 COMPOSITION AND ANTIVIRAL ACTIVITY OF SUBSTITUTED INDOLEOXOACETIC PIPERAZINE DERIVATIVES BRISTOL MYERS SQUIBB CO (US) 2004-02-11 EP claimed
US-20030069245-A1 Composition and antiviral activity of substituted indoleoxoacetic piperazine derivatives VIIV HEALTHCARE UK (NO. 5) LIMITED (GB) 2003-04-10 US claimed
EP-1299382-A1 COMPOSITION AND ANTIVIRAL ACTIVITY OF SUBSTITUTED INDOLEOXOACETIC PIPERAZINE DERIVATIVES BRISTOL-MYERS SQUIBB COMPANY (US) 2003-04-09 EP claimed
WO-2002004440-A1 COMPOSITION AND ANTIVIRAL ACTIVITY OF SUBSTITUTED INDOLEOXOACETIC PIPERAZINE DERIVATIVES BRISTOL-MYERS SQUIBB COMPANY (US) 2002-01-17 WO claimed
WO-2002004440-A9 COMPOSITION AND ANTIVIRAL ACTIVITY OF SUBSTITUTED INDOLEOXOACETIC PIPERAZINE DERIVATIVES BRISTOL MYERS SQUIBB CO (US) 2005-11-03 WO disclosed
EP-1299382-B1 COMPOSITION AND ANTIVIRAL ACTIVITY OF SUBSTITUTED INDOLEOXOACETIC PIPERAZINE DERIVATIVES BRISTOL MYERS SQUIBB CO (US) 2005-09-21 EP disclosed
EP-1299382-A4 COMPOSITION AND ANTIVIRAL ACTIVITY OF SUBSTITUTED INDOLEOXOACETIC PIPERAZINE DERIVATIVES BRISTOL MYERS SQUIBB CO (US) 2004-02-11 EP disclosed
US-6573262-B2 Compounds for treating mammals infected with HIV virus BRISTOL-MYERS SQIBB COMPANY 2003-06-03 US disclosed
US-20030069245-A1 Composition and antiviral activity of substituted indoleoxoacetic piperazine derivatives VIIV HEALTHCARE UK (NO. 5) LIMITED (GB) 2003-04-10 US disclosed
EP-1299382-A1 COMPOSITION AND ANTIVIRAL ACTIVITY OF SUBSTITUTED INDOLEOXOACETIC PIPERAZINE DERIVATIVES BRISTOL-MYERS SQUIBB COMPANY (US) 2003-04-09 EP disclosed
WO-2002004440-A1 COMPOSITION AND ANTIVIRAL ACTIVITY OF SUBSTITUTED INDOLEOXOACETIC PIPERAZINE DERIVATIVES BRISTOL-MYERS SQUIBB COMPANY (US) 2002-01-17 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-20030069245-A1 Composition and antiviral activity of substituted indoleoxoacetic piperazine derivatives IDO1, IDO2, ITPA CYP2C19 1624/4885CYP2D6 831/4885CYP2C9 2370/4885

“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.