SCHEMBL20006108

SCHEMBL20006108

O=C(NC(=S)N1CCC(c2ccccc2)C1)c1ccccc1

nearest known ligand 0.65

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
NPC1 O15118 9/20 0.56
RAB9A P51151 9/20 0.56
SMN1; SMN2 Q16637 5/20 0.56
MAPT P10636 3/20 0.56
GAA P10253 1/20 0.56
TP53 P04637 2/20 0.56
ALOX5 P09917 1/20 0.56
ATM Q13315 1/20 0.53
ALDH1A1 P00352 2/20 0.52
POLB P06746 1/20 0.52
LMNA P02545 1/20 0.50
NFKB1 P19838 1/20 0.50
NFKB2 Q00653 1/20 0.50
RELA Q04206 1/20 0.50
MEN1 O00255 1/20 0.50
KMT2A Q03164 1/20 0.50
HPGD P15428 1/20 0.50

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
SCHEMBL19995957 1.00 NPC1 (0.56) NPC1RAB9ASMN1; SMN2MAPTGAA
SCHEMBL2079194 0.81 ALDH1A1 (0.59) NPC1RAB9ASMN1; SMN2MAPTGAA
SCHEMBL3435702 0.81 ALDH1A1 (0.59) NPC1RAB9ASMN1; SMN2MAPTGAA
SCHEMBL2772899 0.80 ALOX5 (0.54) NPC1RAB9AMAPTGAAALOX5
SCHEMBL30865951 0.79 ALOX5 (0.72) GAAALOX5ALDH1A1POLBKMT2A
SCHEMBL3435149 0.79 ALDH1A1 (0.54) NPC1RAB9ASMN1; SMN2ALOX5ALDH1A1
SCHEMBL13162572 0.79 ALDH1A1 (0.54) NPC1RAB9ASMN1; SMN2ALOX5ALDH1A1
SCHEMBL3435126 0.79 ALOX5 (0.63) GAAALOX5ALDH1A1POLBLMNA
SCHEMBL2153314 0.79 ALDH1A1 (0.71) NPC1RAB9ASMN1; SMN2ALOX5ALDH1A1
SCHEMBL19995523 0.79 RAB9A (0.63) NPC1RAB9ASMN1; SMN2MAPTGAA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20220017523-A1 BLOOD-BRAIN BARRIER-PENETRANT DOPAMINE-ß-HYDROXYLASE INHIBITORS BIAL - PORTELA & CA, S.A. (PT) 2022-01-20 US disclosed
US-20220017523-A1 BLOOD-BRAIN BARRIER-PENETRANT DOPAMINE-ß-HYDROXYLASE INHIBITORS BIAL - PORTELA & CA, S.A. (PT) 2022-01-20 US disclosed
US-10975083-B2 Blood-brain barrier-penetrant dopamine-β-hydroxylase inhibitors BIAL—PORTELA & CA, S.A. (PT) 2021-04-13 US disclosed
US-10975083-B2 Blood-brain barrier-penetrant dopamine-β-hydroxylase inhibitors BIAL—PORTELA & CA, S.A. (PT) 2021-04-13 US disclosed
US-20190337950-A1 BLOOD-BRAIN BARRIER-PENETRANT DOPAMINE-B-HYDROXYLASE INHIBITORS BIAL-PORTELA & CA, S.A. (PT) 2019-11-07 US disclosed
WO-2018056854-A1 BLOOD-BRAIN BARRIER-PENETRANT DOPAMINE-B-HYDROXYLASE INHIBITORS BIAL - PORTELA & Cª, S.A. (PT) 2018-03-29 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 (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-20220017523-A1 BLOOD-BRAIN BARRIER-PENETRANT DOPAMINE-ß-HYDROXYLASE INHIBITORS DBH, SLC6A3, SLC6A2 NPC1 244/4885RAB9A 943/4885SMN1; SMN2 1617/4885
US-20190337950-A1 BLOOD-BRAIN BARRIER-PENETRANT DOPAMINE-B-HYDROXYLASE INHIBITORS DBH, SLC6A3, SLC6A2 NPC1 274/4885RAB9A 970/4885SMN1; SMN2 1758/4885
US-10975083-B2 Blood-brain barrier-penetrant dopamine-β-hydroxylase inhibitors DBH, SLC6A3, SLC6A2 NPC1 271/4885RAB9A 967/4885SMN1; SMN2 1745/4885

“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.