SCHEMBL4374035

SCHEMBL4374035

CCCCC(N)n1ccnc1

nearest known ligand 0.51

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
CYP17A1 P05093 11/20 0.49
TBXAS1 P24557 1/20 0.42
CYP19A1 P11511 6/20 0.37
CYP1A2 P05177 1/20 0.35
CYP3A4 P08684 1/20 0.35
CYP2D6 P10635 1/20 0.35
CYP2C9 P11712 1/20 0.35
CYP2C19 P33261 1/20 0.35

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
SCHEMBL10770402 0.95 CYP17A1 (0.44) CYP17A1TBXAS1CYP19A1CYP1A2CYP3A4
SCHEMBL28650976 0.93 TBXAS1 (0.47) CYP17A1TBXAS1CYP19A1CYP3A4CYP2D6
SCHEMBL28227574 0.93 TBXAS1 (0.47) CYP17A1TBXAS1CYP19A1CYP3A4CYP2D6
SCHEMBL2929068 0.89 CYP17A1 (0.46) CYP17A1TBXAS1CYP19A1
Hydrochloric Acid SCHEMBL28362531 0.85 CYP17A1 (0.44) CYP17A1TBXAS1CYP19A1
SCHEMBL7073676 0.84 CYP17A1 (0.37) CYP17A1TBXAS1CYP19A1CYP1A2CYP3A4
SCHEMBL4240437 0.81 CYP17A1 (0.51) CYP17A1TBXAS1CYP19A1CYP1A2CYP3A4
SCHEMBL27983187 0.81 CYP17A1 (0.51) CYP17A1TBXAS1CYP19A1CYP1A2CYP3A4
SCHEMBL72311 0.80
SCHEMBL17414701 0.79 CYP17A1 (0.50) CYP17A1TBXAS1CYP19A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20090233910-A1 Npy antagonists, preparation and uses CEREP (FR) 2009-09-17 US disclosed
EP-1879887-A2 NPY ANTAGONISTS, PREPARATION AND USE Cerep (FR) 2008-01-23 EP disclosed
WO-2007071840-A2 COMPOUNDS BASED ON FOUR AROMATIC RINGS, PREPARATION AND USES THEREOF CEREP (FR) 2007-06-28 WO disclosed
US-20070082918-A1 NEUROLOGICALLY ACTIVE COMPOUNDS AND COMPOUNDS WITH MULTIPLE ACTIVITIES NAFTCHI N E 2007-04-12 US disclosed
WO-2006108965-A2 NPY ANTAGONISTS, PREPARATION AND USE CEREP (FR) 2006-10-19 WO disclosed
US-7109329-B2 Neurologically active compounds and compounds with multiple activities NAFTCHI N ERIC 2006-09-19 US disclosed
US-20040092536-A1 Neurologically active compounds and compounds with multiple activities NAFTCHI N ERIC (US) 2004-05-13 US disclosed
US-6413962-B1 ANESTHESIA AND TEMPERATURES REDUCTION; ALPHA-ADRENOCEPTOR AGONIST; RESTORATIVE TO CENTRAL NERVOUS SYSTEM, ESPECIALLY MOTOR AND SENSORY FUNCTIONAL LOSSES FROM TRAMATIC SPINAL CORD INJURIES; ANTISPASTICS; NONSEDATIVE; SIDE EFFECT REDUCTION NAFTCHI N ERIC (US) 2002-07-02 US disclosed
US-5958933-A HAVING A GUANIDINO GROUP ALIPHATICALLY LINKED TO A XANTHINE GROUP, ADRENERGIC STIMULANTS NAFTCHI N ERIC (US) 1999-09-28 US 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-20090233910-A1 Npy antagonists, preparation and uses NPY1R, NPY5R, NPY2R CYP17A1 1272/4885TBXAS1 1341/4885CYP19A1 862/4885
US-20040092536-A1 Neurologically active compounds and compounds with multiple activities ACHE, GRIN2A, GRIK2 CYP17A1 3528/4885TBXAS1 1347/4885CYP19A1 4398/4885
US-20070082918-A1 NEUROLOGICALLY ACTIVE COMPOUNDS AND COMPOUNDS WITH MULTIPLE ACTIVITIES ADRB2, ADRB1, CHRNA7 CYP17A1 421/4885TBXAS1 544/4885CYP19A1 1496/4885

“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.