SCHEMBL4100214

SCHEMBL4100214

COc1ccc2[nH]cc(CCNC(=N)NC(N)=O)c2c1

nearest known ligand 0.79

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MTNR1A P48039 9/20 0.79
MTNR1B P49286 6/20 0.79
KMT2A Q03164 4/20 0.70
MEN1 O00255 3/20 0.70
ALDH1A1 P00352 2/20 0.70
KDM4E B2RXH2 1/20 0.70
CYP1A1 P04798 1/20 0.70
MPO P05164 1/20 0.70
CYP1A2 P05177 1/20 0.70
CYP3A4 P08684 1/20 0.70
HTR1A P08908 1/20 0.70
CYP2D6 P10635 1/20 0.70
HPGD P15428 1/20 0.70
NQO2 P16083 1/20 0.70
HTR2B P41595 1/20 0.70
RAB9A P51151 1/20 0.70
BLM P54132 1/20 0.70
PMP22 Q01453 1/20 0.70
CYP1B1 Q16678 1/20 0.70
NOTUM Q6P988 1/20 0.70

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
SCHEMBL4100217 0.91 MTNR1A (0.71) MTNR1AMTNR1BKMT2AMEN1ALDH1A1
SCHEMBL14301523 0.89 MTNR1A (1.00) MTNR1AMTNR1BKMT2AMEN1ALDH1A1
SCHEMBL4097952 0.86 MTNR1A (0.78) MTNR1AMTNR1BKMT2AMEN1ALDH1A1
SCHEMBL21562691 0.85 MTNR1A (0.65) MTNR1AMTNR1BKMT2AMEN1ALDH1A1
SCHEMBL23644935 0.83 MTNR1A (0.83) MTNR1AMTNR1BKMT2AMEN1ALDH1A1
Melatonin SCHEMBL4686085 0.83 MTNR1A (1.00) MTNR1AMTNR1BKMT2AMEN1ALDH1A1
Melatonin SCHEMBL29349848 0.83 MTNR1A (1.00) MTNR1AMTNR1BKMT2AMEN1ALDH1A1
Melatonin SCHEMBL19018 0.83 MTNR1A (1.00) MTNR1AMTNR1BKMT2AMEN1ALDH1A1
SCHEMBL28872503 0.83 MTNR1A (0.83) MTNR1AMTNR1BKMT2AMEN1ALDH1A1
Melatonin SCHEMBL8060688 0.83 MTNR1A (1.00) MTNR1AMTNR1BKMT2AMEN1ALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20090194124-A1 Hair Shaping Kit and Process Comprising at Least One Non-Hydroxide Imine MALLE GERARD 2009-08-06 US disclosed
US-20090139537-A1 HAIR RELAXING COMPOSITION COMPRISING AT LEAST ONE NON-HYDROXIDE IMINE L'OREAL S.A. 2009-06-04 US disclosed
US-20050136017-A1 Cosmetic containing an imine reactive with the cystines of keratin fibers via a beta-elimination reaction to produce dehydroalanine and lead to formation of lanthionine in a medium free of polyhydroxylated alkane; guanidine and/or amidine imines such as dimethylguanidine; noncaustic for use on hair, skin L'OREAL S.A. (FR) 2005-06-23 US disclosed
US-20050129645-A1 Hair shaping composition comprising at least one non-hydroxide imine L'OREAL 2005-06-16 US disclosed
EP-1532963-A1 Composition for straightening the hair comprising at least one imine not being an hydroxide L'OREAL (FR) 2005-05-25 EP 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 (4 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-20090139537-A1 HAIR RELAXING COMPOSITION COMPRISING AT LEAST ONE NON-HYDROXIDE IMINE KRT18, INMT, INHA MTNR1A 217/4885MTNR1B 574/4885KMT2A 322/4885
US-20090194124-A1 Hair Shaping Kit and Process Comprising at Least One Non-Hydroxide Imine KRT18, KIT, PRDM7 MTNR1A 2474/4885MTNR1B 3290/4885KMT2A 555/4885
US-20050129645-A1 Hair shaping composition comprising at least one non-hydroxide imine KRT18, INHA, H1-5 MTNR1A 1780/4885MTNR1B 2836/4885KMT2A 949/4885
US-20050136017-A1 Cosmetic containing an imine reactive with the cystines of keratin fibers via a beta-elimination reaction to produce dehydroalanine and lead to formation of lanthionine in a medium free of polyhydroxylated alkane; guanidine and/or amidine imines such as dimethylguanidine; noncaustic for use on hair, skin BHMT, KRT18, INMT MTNR1A 1549/4885MTNR1B 1669/4885KMT2A 665/4885

“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.