SCHEMBL16102452

SCHEMBL16102452

O=C(Nc1nnc(-c2ccccc2)s1)c1ccc(OC2CC2)c([N+](=O)[O-])c1

nearest known ligand 0.58

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
WNT3A P56704 7/20 0.58
NOX1 Q9Y5S8 3/20 0.53
NPC1 O15118 3/20 0.50
RAB9A P51151 3/20 0.50
KDM4E B2RXH2 1/20 0.50
SMN1; SMN2 Q16637 1/20 0.50
MEN1 O00255 1/20 0.50
KMT2A Q03164 1/20 0.50
RXFP1 Q9HBX9 1/20 0.50
ALDH1A1 P00352 2/20 0.49
PDE5A O76074 1/20 0.48
CSNK2A2 P19784 1/20 0.48
CSNK2A1 P68400 1/20 0.48
DGAT1 O75907 1/20 0.48
CYP3A4 P08684 1/20 0.47
TSHR P16473 1/20 0.47
TDP1 Q9NUW8 1/20 0.47

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
SCHEMBL17101434 0.90 NOX1 (0.49) WNT3ANOX1NPC1RAB9AKDM4E
SCHEMBL16102453 0.86 ALDH1A1 (0.65) WNT3ANOX1NPC1RAB9AMEN1
SCHEMBL16102583 0.84 WNT3A (0.62) WNT3ANOX1NPC1RAB9AKDM4E
SCHEMBL16099041 0.82 ALDH1A1 (0.61) MEN1KMT2AALDH1A1PDE5ACYP3A4
SCHEMBL16102364 0.81 ALDH1A1 (0.62) WNT3ANPC1RAB9AKDM4ESMN1; SMN2
SCHEMBL16119638 0.81 ALDH1A1 (0.62) WNT3ANPC1RAB9AKDM4ESMN1; SMN2
SCHEMBL18789599 0.79 PDE5A (0.47) RAB9ASMN1; SMN2MEN1KMT2AALDH1A1
SCHEMBL16101372 0.79 NPC1 (0.55) WNT3ANPC1RAB9AKDM4ESMN1; SMN2
SCHEMBL17101065 0.78 PDE5A (0.48) RAB9ASMN1; SMN2MEN1KMT2AALDH1A1
SCHEMBL16102486 0.78 RAB9A (0.57) WNT3ANPC1RAB9AKDM4ESMN1; SMN2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-10130633-B2 Compounds BAYER PHARMA AKTIENGESELLSCHAFT (DE) 2018-11-20 US disclosed
EP-2976327-B1 3-ACETYLAMINO-1-(PHENYL-HETEROARYL-AMINOCARBONYL OR PHENYL-HETEROARYL-CARBONYLAMINO)BENZENE DERIVATIVES FOR THE TREATMENT OF HYPERPROLIFERATIVE DISORDERS Bayer Pharma AG (DE) 2017-06-21 EP disclosed
EP-2976327-B1 3-ACETYLAMINO-1-(PHENYL-HETEROARYL-AMINOCARBONYL OR PHENYL-HETEROARYL-CARBONYLAMINO)BENZENE DERIVATIVES FOR THE TREATMENT OF HYPERPROLIFERATIVE DISORDERS Bayer Pharma AG (DE) 2017-06-21 EP disclosed
US-20160263122-A1 NOVEL COMPOUNDS BAYER PHARMA AKTIENGESELLSCHAFT (DE) 2016-09-15 US disclosed
US-20160263122-A1 NOVEL COMPOUNDS BAYER PHARMA AKTIENGESELLSCHAFT (DE) 2016-09-15 US disclosed
EP-2976327-A2 3-ACETYLAMINO-1-(PHENYL-HETEROARYL-AMINOCARBONYL OR PHENYL-HETEROARYL-CARBONYLAMINO)BENZENE DERIVATIVES FOR THE TREATMENT OF HYPERPROLIFERATIVE DISORDERS Bayer Pharma Aktiengesellschaft (DE) 2016-01-27 EP disclosed
WO-2014147021-A2 NOVEL COMPOUNDS BAYER PHARMA AKTIENGESELLSCHAFT (DE) 2014-09-25 WO disclosed
WO-2014147021-A2 NOVEL COMPOUNDS BAYER PHARMA AKTIENGESELLSCHAFT (DE) 2014-09-25 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 (2 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-20160263122-A1 NOVEL COMPOUNDS NAT1, AADAC, CBR3 WNT3A 3929/4885NOX1 4189/4885NPC1 184/4885
US-10130633-B2 Compounds AADAC, NAT1, CBR3 WNT3A 3816/4885NOX1 3308/4885NPC1 215/4885

“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.