SCHEMBL905574

SCHEMBL905574

O=C(O)C=C(C(=O)O)c1ncc[nH]1

nearest known ligand 0.41

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
NPC1 O15118 2/20 0.41
RAB9A P51151 2/20 0.41
KMT2A Q03164 1/20 0.39
ALDH1A1 P00352 2/20 0.35
KDM4E B2RXH2 1/20 0.35
TBXAS1 P24557 2/20 0.33
SMN1; SMN2 Q16637 2/20 0.32
HTT P42858 1/20 0.32
TLK2 Q86UE8 1/20 0.31
GLA P06280 1/20 0.30
BRAF P15056 1/20 0.30
HDAC1 Q13547 1/20 0.30
HSPA5 P11021 1/20 0.30

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
SCHEMBL1339747 1.00 NPC1 (0.41) NPC1RAB9AKMT2AALDH1A1KDM4E
SCHEMBL905572 1.00 NPC1 (0.41) NPC1RAB9AKMT2AALDH1A1KDM4E
Toluene SCHEMBL31547896 0.88 NPC1 (0.50) NPC1RAB9AKMT2AALDH1A1KDM4E
SCHEMBL538187 0.79 NPC1 (0.39) NPC1RAB9AKMT2AALDH1A1KDM4E
SCHEMBL17368455 0.78 NPC1 (0.45) NPC1RAB9AKMT2AALDH1A1KDM4E
SCHEMBL3672958 0.77 NPC1 (0.41) NPC1RAB9AKMT2AALDH1A1KDM4E
SCHEMBL5324109 0.74 NPC1 (0.47) NPC1RAB9AKMT2AALDH1A1KDM4E
SCHEMBL41312 0.73
Phosphine SCHEMBL14798918 0.71
Ammonia Solution, Strong SCHEMBL18170218 0.71

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2003097706-A1 POLYAMPHOLYTES NOVOSOM AG (DE) 2003-11-27 WO claimed
US-12097475-B2 Microfluidic system THE UNIVERSITY OF CHICAGO (US) 2024-09-24 US disclosed
US-20240192707-A1 MICROFLUIDIC SYSTEM THE UNIVERSITY OF CHICAGO 2024-06-13 US disclosed
US-20240160231-A1 MICROFLUIDIC SYSTEM THE UNIVERSITY OF CHICAGO 2024-05-16 US disclosed
US-11853087-B2 Microfluidic system THE UNIVERSITY OF CHICAGO (US) 2023-12-26 US disclosed
US-11478799-B2 Method for conducting reactions involving biological molecules in plugs in a microfluidic system THE UNIVERSITY OF CHICAGO (US) 2022-10-25 US disclosed
EP-2283918-B1 Device and method for pressure-driven plug transport and reaction UNIV CHICAGO (US) 2022-10-05 EP disclosed
EP-2282214-B1 Device and method for pressure-driven plug transport and reaction UNIV CHICAGO (US) 2022-10-05 EP disclosed
US-11413615-B2 Device and method for pressure-driven plug transport and reaction THE UNIVERSITY OF CHICAGO (US) 2022-08-16 US disclosed
US-11413614-B2 Device and method for pressure-driven plug transport and reaction THE UNIVERSITY OF CHICAGO (US) 2022-08-16 US disclosed
US-6841684-B2 For therapy of chronic pain, glaucoma or elevated intraocular pressure and other diseases with substantially reduced cardiovascular or sedative side effects ALLERGAN, INC. (US) 2005-01-11 US disclosed
EP-1104407-B1 COMPOUNDS AS SELECTIVE AGONISTS AT ALPHA 2B OR 2B/2C ADRENERGIC RECEPTORS ALLERGAN INC (US) 2004-12-01 EP disclosed
US-20040220402-A1 4-(substituted cycloalkylmethyl) imidazole-2-thiones, 4-(substituted cycloalkenylmethyl) imidazole-2-thiones, 4-(substituted cycloalkylmethyl) imidazol-2-ones and 4-(substituted cycloalkenylmethyl) imidazol-2-ones and related compounds ALLERGAN, INC. 2004-11-04 US disclosed
WO-2004038363-A2 MICROFLUIDIC DEVICE AND METHOD FOR PRESSURE-DRIVEN PLUG TRANSPORT AND REACTION THE UNIVERSITY OF CHICAGO (US) 2004-05-06 WO disclosed
WO-2003099795-A1 4-SUBSTITUTED IMIDAZOLE-2-THIONES AND IMIDAZOL-2-ONES AS AGONISTS OF THE ALPHA-2B AND ALPHA-2C ADRENERGIC RECEPTORS ALLERGAN, INC. (US) 2003-12-04 WO disclosed
US-20030023098-A1 Compounds and method of treatment having agonist-like activity selective at alpha 2B or 2B/2C adrenergic receptors ALLERGAN SALES, INC. 2003-01-30 US disclosed
US-20020156076-A1 Compounds and method of treatment having agonist-like activity selective at alpha 2B or 2B / 2C adrenergic receptors ALLERGAN SALES, INC. 2002-10-24 US disclosed
US-6329369-B1 ANALGESICS FOR TREATING GLAUCOMA OR ELEVATED PRESSURE AND OTHER DISEASES WITH REDUCED SIDE EFFECTS BY TREATING A MAMMAL IN NEED THEREOF AN AGONIST OF ALPHA 2B OR ALPHA 2B/2C ADRENERGIC RECEPTOR ALLERGAN SALES, INC. 2001-12-11 US disclosed
EP-1104407-A1 COMPOUNDS AS SELECTIVE AGONISTS AT ALPHA 2B OR 2B/2C ADRENERGIC RECEPTORS Allergan Sales, Inc. (US) 2001-06-06 EP disclosed
WO-2001000586-A1 COMPOUNDS AS SELECTIVE AGONISTS AT ALPHA 2B OR 2B/2C ADRENERGIC RECEPTORS ALLERGAN SALES, INC. (US) 2001-01-04 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 (6 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-20040220402-A1 4-(substituted cycloalkylmethyl) imidazole-2-thiones, 4-(substituted cycloalkenylmethyl) imidazole-2-thiones, 4-(substituted cycloalkylmethyl) imidazol-2-ones and 4-(substituted cycloalkenylmethyl) imidazol-2-ones and related compounds ADRB2, ADRA2C, ADRB1 NPC1 3193/4885RAB9A 3095/4885KMT2A 2123/4885
US-11413615-B2 Device and method for pressure-driven plug transport and reaction SLC6A9, SLC6A5, PTGFR NPC1 115/4885RAB9A 1811/4885KMT2A 4787/4885
US-20030023098-A1 Compounds and method of treatment having agonist-like activity selective at alpha 2B or 2B/2C adrenergic receptors ADRA2B, ADRB2, ADRA2C NPC1 1160/4885RAB9A 923/4885KMT2A 3278/4885
US-11478799-B2 Method for conducting reactions involving biological molecules in plugs in a microfluidic system SLCO4C1, C3AR1, MSN NPC1 697/4885RAB9A 4114/4885KMT2A 4839/4885
US-20020156076-A1 Compounds and method of treatment having agonist-like activity selective at alpha 2B or 2B / 2C adrenergic receptors ADRB2, ADRB1, ADRA2B NPC1 850/4885RAB9A 3415/4885KMT2A 2126/4885
US-11413614-B2 Device and method for pressure-driven plug transport and reaction SLC6A9, SLC6A5, PTGFR NPC1 115/4885RAB9A 1811/4885KMT2A 4787/4885

“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.