Known targets — ChEMBL curated mechanism
ABL1ADRA1AADRA1BADRA1DADRA2AADRA2BADRA2CADRB2AGTR1BCL2BCL2A1BCL2L1BCL2L10BCL2L2BCRBRAFCHRM1CHRNA10CHRNA9DRD1DRD2DRD3DRD4DRD5EGFRF2FLT1FLT4GCKGHSRGNRHRGRIN1GRIN2AGRIN2BGRIN2CGRIN2DGRIN3AGRIN3BHTR1AHTR1BHTR1DHTR2AHTR2CHTR3AIDH2KDRKITMAOBMCL1MTTPPP4HBPDGFRBPIK3CAPIK3CBPIK3CDPIK3CGPIK3R1PIK3R2PIK3R3PIK3R5PIKFYVEROCK1ROCK2SLC18A2SLC6A2SLC6A3SLC6A4TACR1TUBA1ATUBA1BTUBA1CTUBA3CTUBA3ETUBA4ATUBBTUBB1TUBB2ATUBB2BTUBB3TUBB4ATUBB4BTUBB6TUBB8gyrAgyrBparCparEpol
The experimentally established mechanism targets of None. The predicted profile below is derived independently by chemical similarity — agreement is a validation signal, a miss is honest.
Predicted protein targets (top 20)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | MAOB known ✓ | P27338 | 3/20 | 0.44 |
| ▸ | NPC1 | O15118 | 4/20 | 0.50 |
| ▸ | POLB | P06746 | 3/20 | 0.50 |
| ▸ | PIN1 | Q13526 | 1/20 | 0.49 |
| ▸ | PTPN1 | P18031 | 2/20 | 0.46 |
| ▸ | CA2 | P00918 | 1/20 | 0.45 |
| ▸ | ALDH1A1 | P00352 | 5/20 | 0.44 |
| ▸ | SMN1; SMN2 | Q16637 | 4/20 | 0.44 |
| ▸ | KDM4E | B2RXH2 | 3/20 | 0.44 |
| ▸ | RAB9A | P51151 | 3/20 | 0.44 |
| ▸ | NPSR1 | Q6W5P4 | 1/20 | 0.44 |
| ▸ | MIF | P14174 | 1/20 | 0.43 |
| ▸ | MAPT | P10636 | 4/20 | 0.41 |
| ▸ | MEN1 | O00255 | 2/20 | 0.41 |
| ▸ | TP53 | P04637 | 2/20 | 0.41 |
| ▸ | CYP3A4 | P08684 | 2/20 | 0.41 |
| ▸ | HPGD | P15428 | 2/20 | 0.41 |
| ▸ | KMT2A | Q03164 | 2/20 | 0.41 |
| ▸ | STS | P08842 | 1/20 | 0.41 |
| ▸ | CA12 | O43570 | 1/20 | 0.40 |
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.
| Compound | similarity | top predicted | shared targets | |
|---|---|---|---|---|
| SCHEMBL1310425 | 0.86 | PIN1 (0.56) | NPC1POLBPIN1PTPN1ALDH1A1 | |
| Isoflavone SCHEMBL28280534 | 0.82 | ALDH1A1 (0.61) | NPC1POLBPTPN1ALDH1A1SMN1; SMN2 | |
| Isoflavone SCHEMBL27523008 | 0.78 | ALDH1A1 (0.65) | NPC1POLBPTPN1ALDH1A1SMN1; SMN2 | |
| SCHEMBL11458495 | 0.77 | GSK3B (0.56) | NPC1POLBPIN1PTPN1RAB9A | |
| Isoflavone SCHEMBL27625921 | 0.75 | ALDH1A1 (0.61) | NPC1POLBALDH1A1SMN1; SMN2KDM4E | |
| Isoflavone SCHEMBL31264756 | 0.75 | ALDH1A1 (0.66) | NPC1POLBPTPN1ALDH1A1SMN1; SMN2 | |
| SCHEMBL8338813 | 0.75 | PIN1 (0.46) | NPC1POLBPIN1MAOBMIF | |
| Isoflavone SCHEMBL6290885 | 0.75 | ALDH1A1 (0.66) | NPC1POLBPTPN1ALDH1A1SMN1; SMN2 | |
| Isoflavone SCHEMBL8028 | 0.75 | ALDH1A1 (0.66) | NPC1POLBPTPN1ALDH1A1SMN1; SMN2 | |
| Isoflavone SCHEMBL6542422 | 0.75 | ALDH1A1 (0.66) | NPC1POLBPTPN1ALDH1A1SMN1; 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 1 patent. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-103476767-A | Heterocyclic compounds as PI3 kinase inhibitors | HOFFMANN LA ROCHE | 2013-12-25 | — | — | CN | disclosed |