SCHEMBL6870896

SCHEMBL6870896

COc1ccnc(-c2ccc(C=O)cc2)n1

nearest known ligand 0.51

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 7/20 0.43
CYP2A6 P11509 2/20 0.43
NPC1 O15118 2/20 0.42
MAPT P10636 4/20 0.41
KMT2A Q03164 3/20 0.41
MEN1 O00255 2/20 0.41
CLK4 Q9HAZ1 3/20 0.40
CYP1A1 P04798 1/20 0.38
CYP1A2 P05177 1/20 0.38
CYP2E1 P05181 1/20 0.38
CYP3A4 P08684 1/20 0.38
CYP2C8 P10632 1/20 0.38
CYP2D6 P10635 1/20 0.38
CYP2C9 P11712 1/20 0.38
CYP4B1 P13584 1/20 0.38
CYP2B6 P20813 1/20 0.38
CYP3A5 P20815 1/20 0.38
CYP2A7 P20853 1/20 0.38
CYP3A7 P24462 1/20 0.38
CYP2F1 P24903 1/20 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
SCHEMBL6878533 0.85 XDH (0.39) ALDH1A1CYP2A6NPC1MAPTKMT2A
SCHEMBL6878523 0.85 XDH (0.39) ALDH1A1CYP2A6NPC1MAPTKMT2A
SCHEMBL16180656 0.82 CLK4 (0.43) ALDH1A1CYP2A6NPC1MAPTKMT2A
SCHEMBL11171304 0.81 ALDH1A1 (0.50) ALDH1A1CYP2A6MAPTSMN1; SMN2KDM4E
SCHEMBL6851811 0.81 NPC1 (0.40) ALDH1A1CYP2A6NPC1MAPTKMT2A
SCHEMBL7031587 0.80 MEN1 (0.53) ALDH1A1CYP2A6NPC1MAPTKMT2A
SCHEMBL2130866 0.78 MEN1 (0.51) CYP2A6NPC1MAPTKMT2AMEN1
SCHEMBL7031581 0.78 NPC1 (0.45) ALDH1A1CYP2A6NPC1MAPTKMT2A
SCHEMBL21051576 0.78 MEN1 (0.64) CYP2A6NPC1MAPTKMT2AMEN1
SCHEMBL6847816 0.78 CYP2A6 (0.42) ALDH1A1CYP2A6NPC1MAPTKMT2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-6825170-B2 ERYTHROMYCIN TYPE MACROLIDE WITH A FUSED OXAZOLONE RING ORTHO-MCNEIL PHARMACEUTICAL, INC. 2004-11-30 US disclosed
EP-1453847-A1 6-O-ACYL KETOLIDE DERIVATIVES OF ERYTHROMYCINE USEFUL AS ANTIBACTERIALS Ortho-Mcneil Pharmaceutical, Inc. (US) 2004-09-08 EP disclosed
US-20030220272-A1 6-O-acyl ketolide antibacterials ORTHO-MCNEIL PHARMACEUTICAL, INC. 2003-11-27 US disclosed
EP-1343798-A1 6-O-CARBAMOYL KETOLIDE DERIVATIVES OF ERYTHROMYCIN USEFUL AS ANTIBACTERIALS Ortho-Mcneil Pharmaceutical, Inc. (US) 2003-09-17 EP disclosed
US-6613747-B2 Erythromycins to treat community-acquired pneumonia and upper and lower respiratory tract, skin and soft tissue, hospital-acquired lung, bone and joint infections; Staphyloccus; Enterococcus; Moraxella; Hemophilus; antibiotic resistance ORTHO-MCNEIL PHARMACEUTICAL, INC. 2003-09-02 US disclosed
WO-2003050132-A1 6-O-ACYL KETOLIDE DERIVATIVES OF ERYTHROMYCINE USEFUL AS ANTIBACTERIALS ORTHO-MCNEIL PHARMACEUTICAL, INC. (US) 2003-06-19 WO disclosed
US-20030013663-A1 6-O-CARBAMOYL KETOLIDE ANTIBACTERIALS ORTHO-MCNEIL PHARMACEUTICAL, INC. 2003-01-16 US disclosed
US-6472372-B1 6-O-Carbamoyl ketolide antibacterials ORTHO-MCNEIL PHARMACEUTICALS, INC. 2002-10-29 US disclosed
US-20020115620-A1 6-0-carbamoyl ketolide antibacterials ORTHO-MCNEIL PHARMACEUTICAL, INC. 2002-08-22 US disclosed
WO-2002046204-A1 6-0-CARBAMOYL KETOLIDE DERIVATIVES OF ERYTHROMYCIN USEFUL AS ANTIBACTERIALS ORTHO-MCNEIL PHARMACEUTICAL, INC. (US) 2002-06-13 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 (3 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-20030220272-A1 6-O-acyl ketolide antibacterials Q6ZSR9, ACSL6, RPS4Y1 ALDH1A1 2109/4885CYP2A6 194/4885NPC1 2962/4885
US-20030013663-A1 6-O-CARBAMOYL KETOLIDE ANTIBACTERIALS Q6ZSR9, KDM4E, HK1 ALDH1A1 3560/4885CYP2A6 421/4885NPC1 3291/4885
US-20020115620-A1 6-0-carbamoyl ketolide antibacterials Q6ZSR9, HK1, KDM4E ALDH1A1 3629/4885CYP2A6 478/4885NPC1 3251/4885

“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.