SCHEMBL515944

SCHEMBL515944

[c]1nc2ccc3ccccc3c2s1

nearest known ligand 0.41

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CYP3A4 P08684 1/20 0.41
ALDH1A1 P00352 4/20 0.41
HSD17B10 Q99714 3/20 0.41
TDP1 Q9NUW8 2/20 0.41
CYP2A6 P11509 1/20 0.41
TSHR P16473 1/20 0.41
KDM4E B2RXH2 4/20 0.40
MAPT P10636 3/20 0.40
NPC1 O15118 2/20 0.40
RAB9A P51151 2/20 0.40
SMN1; SMN2 Q16637 2/20 0.40
LMNA P02545 1/20 0.40
RECQL P46063 1/20 0.40
HPRT1 P00492 1/20 0.38
MAOA P21397 3/20 0.36
CYP1B1 Q16678 2/20 0.36
CYP1A1 P04798 1/20 0.36
HIF1A Q16665 1/20 0.35
TYMS P04818 2/20 0.33
HPGD P15428 2/20 0.33

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
SCHEMBL14582764 0.71 CYP3A4 (0.42) CYP3A4ALDH1A1HSD17B10TDP1CYP2A6
SCHEMBL2516601 0.69 HSD17B10 (0.41) CYP3A4ALDH1A1HSD17B10TDP1CYP2A6
SCHEMBL24476713 0.67 MAPT (0.46) CYP3A4ALDH1A1HSD17B10TDP1CYP2A6
SCHEMBL2852558 0.67 CYP3A4 (0.47) CYP3A4ALDH1A1HSD17B10TDP1CYP2A6
SCHEMBL29871387 0.67 CYP3A4 (0.47) CYP3A4ALDH1A1HSD17B10TDP1CYP2A6
SCHEMBL604812 0.66 ALDH1A1 (0.60) CYP3A4ALDH1A1HSD17B10TDP1CYP2A6
SCHEMBL30373734 0.66 ALDH1A1 (0.60) CYP3A4ALDH1A1HSD17B10TDP1CYP2A6
SCHEMBL17965508 0.65 LMNA (0.34) ALDH1A1HSD17B10TSHRKDM4EMAPT
SCHEMBL7905037 0.65 CYP3A4 (0.41) CYP3A4ALDH1A1HSD17B10TDP1CYP2A6
SCHEMBL4337983 0.65 LIMK1 (0.36) ALDH1A1HSD17B10CYP2A6RAB9AHPGD

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 65 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20120027706-A1 METHODS FOR TREATING SKIN PIGMENTATION SHAPIRO STANLEY S (US) 2012-02-02 US claimed
US-8034941-B2 Imidazopyridazinone and imidazopyridone derivatives, the preparation thereof and their use as pharmaceutical compositions BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2011-10-11 US claimed
US-20090258856-A1 IMIDAZOPYRIDAZINONE AND IMIDAZOPYRIDONE DERIVATIVES, THE PREPARATION THEREOF AND THEIR USE AS PHARMACEUTICAL COMPOSITIONS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2009-10-15 US claimed
US-7566707-B2 Imidazopyridazinone and imidazopyridone derivatives, the preparation thereof and their use as pharmaceutical compositions BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2009-07-28 US claimed
EP-1641799-B1 IMIDAZO-PYRIDAZINONE DERIVATIVES AND IMIDAZO-PYRIDONE DERIVATIVES, PRODUCTION THEREOF, AND USE THEREOF AS MEDICAMENTS BOEHRINGER INGELHEIM INT (DE) 2008-03-12 EP claimed
US-20050059607-A1 Process for preparing peptidyl heterocyclic ketone derivatives JANSSEN PHARMACEUTICA, N.V. (BE) 2005-03-17 US claimed
US-20050026921-A1 New imidazopyridazinone and imidazopyridone derivatives, the preparation thereof and their use as pharmaceutical compositions BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2005-02-03 US claimed
CN-1146575-C Peptidyl heterocycles useful in the treatment of thrombin related disorders ��λҩƷ��˾ 2004-04-21 CN claimed
US-20030008829-A1 Peptidyl heterocyclic ketones useful as tryptase inhibitors COSTANZO MICHAEL J (US) 2003-01-09 US claimed
EP-0833839-B1 PEPTIDYL HETEROCYCLES USEFUL IN THE TREATMENT OF THROMBIN RELATED DISORDERS ORTHO PHARMA CORP (US) 2003-01-08 EP claimed
EP-1147097-A1 PEPTIDYL HETEROCYCLIC KETONES USEFUL AS TRYPTASE INHIBITORS Ortho-Mcneil Pharmaceutical, Inc. (US) 2001-10-24 EP claimed
WO-2000044733-A1 PEPTIDYL HETEROCYCLIC KETONES USEFUL AS TRYPTASE INHIBITORS ORTHO-MCNEIL PHARMACEUTICAL, INC. (US) 2000-08-03 WO claimed
CN-1234735-A Method for treating skin pigmentation JOHNSON & JOHNSON CONSUMER (US) 1999-11-10 CN claimed
WO-1999004752-A9 METHODS FOR TREATING SKIN PIGMENTATION JOHNSON & JOHNSON CONSUMER (US) 1999-04-08 WO claimed
CN-1192747-A Peptidyl heterocyclic compounds for the treatment of thrombin-related diseases ORTHO PHARMA CORP (US) 1998-09-09 CN claimed
EP-0833839-A1 PEPTIDYL HETEROCYCLES USEFUL IN THE TREATMENT OF THROMBIN RELATED DISORDERS ORTHO PHARMACEUTICAL CORPORATION (US) 1998-04-08 EP claimed
WO-1996040742-A1 PEPTIDYL HETEROCYCLES USEFUL IN THE TREATMENT OF THROMBIN RELATEDDISORDERS ORTHO PHARMACEUTICAL CORPORATION (US) 1996-12-19 WO claimed
WO-1996040741-A1 PEPTIDYL HETEROCYCLES USEFUL IN THE TREATMENT OF THROMBIN RELATED DISORDERS ORTHO PHARMACEUTICAL CORPORATION (US) 1996-12-19 WO claimed
WO-1996040748-A1 PEPTIDYL HETEROCYCLES USEFUL IN THE TREATMENT OF THROMBIN RELATED DISORDERS ORTHO PHARMACEUTICAL CORPORATION (US) 1996-12-19 WO claimed
US-5523308-A SERINE PROTEASES INHIBITORS; ORAL ANTICOAGULANTS; CHEMICAL INTERMEDIATES; DIPEPTIDES ORTHO PHARMACEUTICAL CORPORATION 1996-06-04 US claimed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (5 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-20120027706-A1 METHODS FOR TREATING SKIN PIGMENTATION TYR, MC1R, NQO1 CYP3A4 2189/4885ALDH1A1 1082/4885HSD17B10 1273/4885
US-20090258856-A1 IMIDAZOPYRIDAZINONE AND IMIDAZOPYRIDONE DERIVATIVES, THE PREPARATION THEREOF AND THEIR USE AS PHARMACEUTICAL COMPOSITIONS DPP4, DPP3, DPP7 CYP3A4 14/4885ALDH1A1 213/4885HSD17B10 1027/4885
US-20050059607-A1 Process for preparing peptidyl heterocyclic ketone derivatives CMA1, TPSB2, TPSAB1 CYP3A4 330/4885ALDH1A1 1574/4885HSD17B10 1041/4885
US-20030008829-A1 Peptidyl heterocyclic ketones useful as tryptase inhibitors CMA1, TPSB2, TPSAB1 CYP3A4 978/4885ALDH1A1 1904/4885HSD17B10 1036/4885
US-20050026921-A1 New imidazopyridazinone and imidazopyridone derivatives, the preparation thereof and their use as pharmaceutical compositions DPP4, DPP3, DPP7 CYP3A4 12/4885ALDH1A1 239/4885HSD17B10 1093/4885

“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.