lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Fc1ccc(-c2ncn(C3CC3)c2-c2ccncc2)cc1
InChIKey: VXSHGJJXHHEQII-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory concentration against Prostaglandin H2 synthase 1 (PGHS-1) from ram seminal vesicle
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 279.32, ALogP 4.09, HBA 3, HBD 0, PSA 30.71, QED 0.72
Compound (SMILES): O=C(CCCN1CCc2[nH]c3ccccc3c2C1)c1ccc(F)cc1
InChIKey: JHBXOLKUKNLCRS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Mus musculus
UniProt: P30966
Assay: Binding affinity towards mouse 5-hydroxytryptamine 5A receptor using LSD as radioligand
Measurement: Ki = 512 nM (pChEMBL 6.289999961853027)
Descriptors: MW 336.41, ALogP 4.33, HBA 2, HBD 1, PSA 36.1, QED 0.7
Compound (SMILES): Cn1c2c(c3ccccc31)CN(CCCCc1ccccc1)CC2
InChIKey: IFJVYSIGRGQWPV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Mus musculus
UniProt: P30966
Assay: Binding affinity towards mouse 5-hydroxytryptamine 5A receptor using LSD as radioligand
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 318.46, ALogP 4.56, HBA 2, HBD 0, PSA 8.17, QED 0.63
Compound (SMILES): CN1CCN(CCCNc2cc3ncnc(Nc4cccc(Br)c4)c3cn2)CC1
InChIKey: AEPFNBDPODWKEH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of phosphorylation of polyglutamic acid/tyrosine random copolymer by epidermal growth factor receptor.
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 456.39, ALogP 3.58, HBA 7, HBD 2, PSA 69.21, QED 0.53
Compound (SMILES): [O-][N+]1(CCCNc2cc3ncnc(Nc4cccc(Br)c4)c3cn2)CCOCC1
InChIKey: NMCVYFXROBUBLX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of phosphorylation of polyglutamic acid/tyrosine random copolymer by epidermal growth factor receptor.
Measurement: IC50 = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 459.35, ALogP 3.68, HBA 7, HBD 2, PSA 95.02, QED 0.32
Compound (SMILES): Brc1cccc(Nc2ncnc3cc(NCCCN4CCOCC4)ncc23)c1
InChIKey: WPUBKZIJROOKPL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of phosphorylation of polyglutamic acid/tyrosine random copolymer by epidermal growth factor receptor.
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 443.35, ALogP 3.67, HBA 7, HBD 2, PSA 75.2, QED 0.54
Compound (SMILES): Cn1c2c(c3ccccc31)CN(CC#CCCc1ccccc1)CC2
InChIKey: SUDXGXXSLCIRIO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Mus musculus
UniProt: P30966
Assay: Binding affinity towards mouse 5-hydroxytryptamine 5A receptor using LSD as radioligand
Measurement: Ki = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 328.46, ALogP 4.17, HBA 2, HBD 0, PSA 8.17, QED 0.66
Compound (SMILES): Brc1cccc(Nc2ncnc3cc(NCCN4CCOCC4)ncc23)c1
InChIKey: RHIKOEXNOGXDPV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of phosphorylation of polyglutamic acid/tyrosine random copolymer by epidermal growth factor receptor.
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 429.32, ALogP 3.28, HBA 7, HBD 2, PSA 75.2, QED 0.62
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(I)ccc1OC
InChIKey: CARAKKDHFRNODA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity was measured on Sigma receptor type 1 with guinea pig membranes and [3H]- pentazocine as ligand.
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 376.24, ALogP 2.37, HBA 3, HBD 1, PSA 41.57, QED 0.74
Compound (SMILES): O=C(O)CNc1cc2ncnc(Nc3cccc(Br)c3)c2cn1
InChIKey: DNUPNCOEFDVRHA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of phosphorylation of polyglutamic acid/tyrosine random copolymer by epidermal growth factor receptor.
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 374.2, ALogP 3.03, HBA 6, HBD 3, PSA 100.03, QED 0.63
Compound (SMILES): Cc1cccc(Nc2ncnc3cc(NCCc4c[nH]cn4)ncc23)c1
InChIKey: YTEVJLKCRWIESE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor (EGFR) from human A431 carcinoma cells
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 345.41, ALogP 3.45, HBA 6, HBD 3, PSA 91.41, QED 0.5
Compound (SMILES): CCc1cnc(CSc2cnc(NC(=O)Cc3cccnc3)s2)o1
InChIKey: NDUNPMAPBHPTHE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of GST-tagged CDK2/Cyclin E (unknown origin) expressed in baculovirus expression system using GST-pRb (776 to 928 residues) as substrate measured after 45 mins in presence of [gamma33P]-ATP by liquid scintillation counting method
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 360.46, ALogP 3.56, HBA 7, HBD 1, PSA 80.91, QED 0.65
Compound (SMILES): O=C1CCCCC1CS(=O)(=O)N1CCC2(C=Cc3ccccc32)CC1
InChIKey: LQQRPXHFUDAXHB-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Half-maximal inhibition of binding of [3H]oxytocin to OT receptor in rat uterine tissue
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 359.49, ALogP 3.14, HBA 3, HBD 0, PSA 54.45, QED 0.83
Compound (SMILES): CC1(C)C2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccc(Cl)cc43)CC1)C(=O)C2
InChIKey: IHWUUYVKUGPZQG-IRCUZVAFSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Half-maximal inhibition of binding of [3H]oxytocin to OT receptor in rat uterine tissue
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 434, ALogP 4.43, HBA 3, HBD 0, PSA 54.45, QED 0.71
Compound (SMILES): CC1(C)C2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)C(=O)C2
InChIKey: XEGCBPWQNYJXLN-WBPHRXDCSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Half-maximal inhibition of binding of [3H]oxytocin to OT receptor in rat uterine tissue
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 401.57, ALogP 3.69, HBA 3, HBD 0, PSA 54.45, QED 0.78
Compound (SMILES): CCC[C@H](NC(=O)OCc1ccccc1)C(=O)NNC(=O)NNC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: OQEAEJGUIOENFU-GOTSBHOMSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Relative binding affinity was measured for Cathepsin K
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 570.65, ALogP 2.78, HBA 7, HBD 6, PSA 175.99, QED 0.21
Compound (SMILES): COC(=O)c1ccccc1S(=O)(=O)N1CCC2(C=Cc3ccccc32)CC1
InChIKey: SVTAXVVDZOIZPK-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Half-maximal inhibition of binding of [3H]oxytocin to OT receptor in rat uterine tissue
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 383.47, ALogP 3.22, HBA 4, HBD 0, PSA 63.68, QED 0.76
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)[C@@H](C)CC
InChIKey: BWQCOPNNLWVTEV-QWLCPDMRSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Tested against neuropeptide Y1 receptors using SK-N-MC human neuroblastoma cells
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 2276.64
Compound (SMILES): CCCN(CCC)CCC(=O)c1ccccc1
InChIKey: ZNXAGEKYXGBCDF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma receptor in bovine cerebellum using 2.0 nM [3H]haloperidol in the presence of 25 nM unlabeled spiperone
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 233.35, ALogP 3.38, HBA 2, HBD 0, PSA 20.31, QED 0.64
Compound (SMILES): CNc1cc2ncnc(Nc3cccc(C)c3)c2cn1
InChIKey: YAVCJZFLGRQKCZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of phosphorylation of polyglutamic acid/tyrosine random copolymer by epidermal growth factor receptor.
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 265.32, ALogP 3.12, HBA 5, HBD 2, PSA 62.73, QED 0.76
Compound (SMILES): CC1(C)C2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4cc(F)ccc43)CC1)[C@@H](O)C2
InChIKey: UWYRWJIHAHDDCD-FKJIFBSGSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Half-maximal inhibition of binding of [3H]oxytocin to OT receptor in rat uterine tissue
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 419.56, ALogP 3.7, HBA 3, HBD 1, PSA 57.61, QED 0.81
Compound (SMILES): c1nsnc1OC1CN2CCC1CC2
InChIKey: OXVYIGYBJPRJPX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity for muscarinic acetylcholine receptor M1 using [3H]oxotremorine-M (Oxo-M) radioligand in rat hippocampus membranes
Measurement: IC50 = 537 nM (pChEMBL 6.269999980926514)
Descriptors: MW 211.29, ALogP 1.01, HBA 5, HBD 0, PSA 38.25, QED 0.73
Compound (SMILES): CCCCCCSc1nsnc1OC1CN2CCC1CC2
InChIKey: QFNZGJLFACGDSQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity for muscarinic acetylcholine receptor M1 using [3H]oxotremorine-M (Oxo-M) radioligand in rat hippocampus membranes
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 327.52, ALogP 3.68, HBA 6, HBD 0, PSA 38.25, QED 0.54
Compound (SMILES): CC[C@H](NC(=O)OCc1ccccc1)C(=O)NNC(=O)NNC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: HPRKIMILHKOFOY-VXKWHMMOSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Relative binding affinity was measured for Cathepsin K
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 556.62, ALogP 2.39, HBA 7, HBD 6, PSA 175.99, QED 0.23
Compound (SMILES): Clc1nsnc1OC1CN2CCC1CC2
InChIKey: NXZAXRGDZQKZHC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity for muscarinic acetylcholine receptor M1 using [3H]oxotremorine-M (Oxo-M) radioligand in rat hippocampus membranes
Measurement: IC50 = 98.5 nM (pChEMBL 7.010000228881836)
Descriptors: MW 245.74, ALogP 1.66, HBA 5, HBD 0, PSA 38.25, QED 0.79
Compound (SMILES): COc1nsnc1OC1CN2CCC1CC2
InChIKey: FKUNFLFZVYVRKQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity for muscarinic acetylcholine receptor M1 using [3H]oxotremorine-M (Oxo-M) radioligand in rat hippocampus membranes
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 241.32, ALogP 1.02, HBA 6, HBD 0, PSA 47.48, QED 0.79
Compound (SMILES): CCCCOc1nsnc1OC1CCNC1
InChIKey: VFPXGXOAANCRRF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity for muscarinic acetylcholine receptor M1 using [3H]oxotremorine-M (Oxo-M) radioligand in rat hippocampus membranes
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 243.33, ALogP 1.46, HBA 6, HBD 1, PSA 56.27, QED 0.77
Compound (SMILES): CCCCOc1nsnc1OC1CCN(C)C1
InChIKey: QJIDDKQSXNKIKG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity for muscarinic acetylcholine receptor M1 using [3H]oxotremorine-M (Oxo-M) radioligand in rat hippocampus membranes
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 257.36, ALogP 1.8, HBA 6, HBD 0, PSA 47.48, QED 0.73
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(OC)c(I)c1
InChIKey: RWGKBVGXDDWKEJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity was measured on Sigma receptor type 1 with guinea pig membranes and [3H]- pentazocine as ligand.
Measurement: Ki = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 376.24, ALogP 2.37, HBA 3, HBD 1, PSA 41.57, QED 0.74
Compound (SMILES): Cn1c2c(c3ccccc31)CN(CCCC(O)c1ccc(F)cc1)CC2
InChIKey: ARHHDTLXUBIQJK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Mus musculus
UniProt: P30966
Assay: Binding affinity towards mouse 5-hydroxytryptamine 5A receptor using LSD as radioligand
Measurement: Ki = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 352.45, ALogP 4.19, HBA 3, HBD 1, PSA 28.4, QED 0.75
Compound (SMILES): Clc1ccc(-c2ncn(CCCN3CCOCC3)c2-c2ccncc2)cc1Cl
InChIKey: LJNWACYTYAWEFK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory concentration against Prostaglandin H2 synthase 1 (PGHS-1) from ram seminal vesicle
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 417.34, ALogP 4.64, HBA 5, HBD 0, PSA 43.18, QED 0.59
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(NC(C)=O)c(I)c1
InChIKey: MLBNGOWBGQXIAS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity was measured on Sigma receptor type 1 with guinea pig membranes and [3H]- pentazocine as ligand.
Measurement: Ki = 4645 nM (pChEMBL 5.329999923706055)
Descriptors: MW 403.26, ALogP 2.32, HBA 3, HBD 2, PSA 61.44, QED 0.69
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(I)c(NC(C)=O)cc1OC
InChIKey: LINIANRIXLAKGR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 433.29, ALogP 2.33, HBA 4, HBD 2, PSA 70.67, QED 0.62
Compound (SMILES): CC1(C)C2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)C(=O)C2
InChIKey: AAIYKQCKJSUOEL-WBPHRXDCSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Half-maximal inhibition of binding of [3H]oxytocin to OT receptor in rat uterine tissue
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 399.56, ALogP 3.77, HBA 3, HBD 0, PSA 54.45, QED 0.78
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(I)c(N)cc1OC
InChIKey: FWXMZBZIPDMDCJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity was measured on Sigma receptor type 1 with guinea pig membranes and [3H]- pentazocine as ligand.
Measurement: Ki = 484 nM (pChEMBL 6.320000171661377)
Descriptors: MW 391.25, ALogP 1.95, HBA 4, HBD 2, PSA 67.59, QED 0.55
Compound (SMILES): CC1(C)C2CC[C@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)[C@H](O)C2
InChIKey: WHOYCZAZHQFDDJ-GXFFEGLMSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Half-maximal inhibition of binding of [3H]oxytocin to OT receptor in rat uterine tissue
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 401.57, ALogP 3.56, HBA 3, HBD 1, PSA 57.61, QED 0.84
Compound (SMILES): Cc1cccc(Nc2ncnc3cc(NCCCN4CCOCC4)ncc23)c1
InChIKey: YBNNPKWJNJBQNZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of phosphorylation of polyglutamic acid/tyrosine random copolymer by epidermal growth factor receptor.
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 378.48, ALogP 3.21, HBA 7, HBD 2, PSA 75.2, QED 0.61
Compound (SMILES): CC1(C)C2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4cc(F)ccc43)CC1)[C@H](O)C2
InChIKey: UWYRWJIHAHDDCD-BININLDBSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Half-maximal inhibition of binding of [3H]oxytocin to OT receptor in rat uterine tissue
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 419.56, ALogP 3.7, HBA 3, HBD 1, PSA 57.61, QED 0.81
Compound (SMILES): CC1(C)C2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4cc(-c5ccccc5)ccc43)CC1)C(=O)C2
InChIKey: VZPVDPHUXZQWFN-HOINCLMKSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Half-maximal inhibition of binding of [3H]oxytocin to OT receptor in rat uterine tissue
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 475.65, ALogP 5.44, HBA 3, HBD 0, PSA 54.45, QED 0.59
Compound (SMILES): Cc1ccc(N2CCN(C[C@H]3C[C@@H]3c3ccccc3)CC2)c(C)c1
InChIKey: PQFHVDFLICEIKC-NHCUHLMSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]YM-09151-2 from human dopamine D2S receptor in membrane suspensions by liquid scintillation counter
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 320.48, ALogP 4.23, HBA 2, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): C=CC[C@H]1C(=O)O[C@H]2CCN(C(=O)OCC)C21
InChIKey: HVBZENRYJFPJCR-ZDGBYWQASA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: The compound was tested for inhibition of human neutrophil elastase enzyme with a pre-incubation time of 15 min.
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 239.27, ALogP 1.33, HBA 4, HBD 0, PSA 55.84, QED 0.55
Compound (SMILES): CSc1ccc(-c2nc3n(c2-c2ccncc2)CCC3)cc1
InChIKey: KRMOKGAZOYGDLF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory concentration against Prostaglandin H2 synthase 1 (PGHS-1) from ram seminal vesicle
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 307.42, ALogP 4.28, HBA 4, HBD 0, PSA 30.71, QED 0.68
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1OCCCOc1cc(Cl)c(Cl)cc1Cl
InChIKey: MJZJYWCQPMNPRM-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I1R6
Assay: Inhibition of pyrimethamine-resistant form-2 Plasmodium falciparum N51I, C59R, S108N, I164L, K96N mutant expressed in Escherichia coli BL21(DE3)
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 394.69, ALogP 3.03, HBA 7, HBD 2, PSA 98.46, QED 0.57
Compound (SMILES): Cn1c2c(c3ccccc31)CN(CCCc1ccccc1)CC2
InChIKey: PXPXQDNFSUZDEJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Mus musculus
UniProt: P30966
Assay: Binding affinity towards mouse 5-hydroxytryptamine 5A receptor using LSD as radioligand
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 304.44, ALogP 4.17, HBA 2, HBD 0, PSA 8.17, QED 0.7
Compound (SMILES): Cn1c2c(c3ccccc31)CN(C/C=C/CCc1ccccc1)CC2
InChIKey: TZMGYAZWNMOAIK-YCRREMRBSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Mus musculus
UniProt: P30966
Assay: Binding affinity towards mouse 5-hydroxytryptamine 5A receptor using LSD as radioligand
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 330.48, ALogP 4.73, HBA 2, HBD 0, PSA 8.17, QED 0.61
Compound (SMILES): Clc1ccc(N2CCN(C[C@@H]3C[C@H]3c3ccccc3)CC2)c(Cl)c1
InChIKey: AOSAPZYJOHCROI-WMZOPIPTSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine receptor D2 cloned from human, using [3H]- YM09151 as competitive ligand
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 361.32, ALogP 4.92, HBA 2, HBD 0, PSA 6.48, QED 0.76
Compound (SMILES): Cn1c2c(c3ccccc31)CN(CCCCCCc1ccccc1)CC2
InChIKey: OEFBIQFHDCQKBI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Mus musculus
UniProt: P30966
Assay: Binding affinity towards mouse 5-hydroxytryptamine 5A receptor using LSD as radioligand
Measurement: Ki = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 346.52, ALogP 5.34, HBA 2, HBD 0, PSA 8.17, QED 0.52
Compound (SMILES): Cn1c2c(c3ccccc31)CN(CCCCCc1ccccc1)CC2
InChIKey: OUNLJCRDYBYRJS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Mus musculus
UniProt: P30966
Assay: Binding affinity towards mouse 5-hydroxytryptamine 5A receptor using LSD as radioligand
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 332.49, ALogP 4.95, HBA 2, HBD 0, PSA 8.17, QED 0.58
Compound (SMILES): Cn1c2c(c3ccccc31)CN(CCCOc1ccc(Cl)c(Cl)c1)CC2
InChIKey: MVJJASJBZKVQAK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity towards human 5-hydroxytryptamine 5A receptor using LSD as radioligand
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 389.33, ALogP 5.31, HBA 3, HBD 0, PSA 17.4, QED 0.55
Compound (SMILES): Cn1c2c(c3ccccc31)CN(CCCOc1ccc(Cl)cc1)CC2
InChIKey: LGTBVYLCBKIMPZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity towards human 5-hydroxytryptamine 5A receptor using LSD as radioligand
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 354.88, ALogP 4.66, HBA 3, HBD 0, PSA 17.4, QED 0.62
Compound (SMILES): Cc1cccc(Nc2ncnc3cc(NCCCCN(C)C)ncc23)c1
InChIKey: ANAQVLGHFOBDLP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of phosphorylation of polyglutamic acid/tyrosine random copolymer by epidermal growth factor receptor.
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 350.47, ALogP 3.83, HBA 6, HBD 2, PSA 65.97, QED 0.6
Compound (SMILES): CCCCCCCCCCCCc1cc(C(C(=O)Nc2c(OC)cc(OC)cc2OC)c2ccccc2)on1
InChIKey: ZQWUQWNDCDZTBU-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibition of Acyl coenzyme A:cholesterol acyltransferase 1 from rat liver microsomes
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 536.71, ALogP 7.93, HBA 6, HBD 1, PSA 82.82, QED 0.17
Compound (SMILES): Cn1c2c(c3ccccc31)CN(CCCOc1ccc([N+](=O)[O-])cc1)CC2
InChIKey: AGLZDATUFHWVOH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity towards human 5-hydroxytryptamine 5A receptor using LSD as radioligand
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 365.43, ALogP 3.91, HBA 5, HBD 0, PSA 60.54, QED 0.38
Compound (SMILES): c1ccc(Cn2c3c(c4ccccc42)CN(CCCOc2ccccc2)CC3)cc1
InChIKey: YOTAKMDVJZTBPZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Mus musculus
UniProt: P30966
Assay: Binding affinity towards mouse 5-hydroxytryptamine 5A receptor using LSD as radioligand
Measurement: Ki = 875 nM (pChEMBL 6.059999942779541)
Descriptors: MW 396.53, ALogP 5.52, HBA 3, HBD 0, PSA 17.4, QED 0.38
Compound (SMILES): C=CC[C@@H]1C(=O)O[C@H]2CCN(C(=O)OCc3ccccc3)C21
InChIKey: AIOPERPCMDNFTR-ZYOSVBKOSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: The compound was tested for inhibition of human neutrophil elastase enzyme with a pre-incubation time of 0 min.
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 301.34, ALogP 2.52, HBA 4, HBD 0, PSA 55.84, QED 0.63
Compound (SMILES): C=CC[C@H]1C(=O)O[C@H]2CCN(C(=O)OCc3ccccc3)C21
InChIKey: AIOPERPCMDNFTR-GNXJLENFSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: The compound was tested for inhibition of human neutrophil elastase enzyme with a pre-incubation time of 0 min.
Measurement: IC50 = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 301.34, ALogP 2.52, HBA 4, HBD 0, PSA 55.84, QED 0.63
Compound (SMILES): CC1(C)C2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4c(Cl)cccc43)CC1)C(=O)C2
InChIKey: XYMZUAVUJDKWRB-IJBYHRAESA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Half-maximal inhibition of binding of [3H]oxytocin to OT receptor in rat uterine tissue
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 434, ALogP 4.43, HBA 3, HBD 0, PSA 54.45, QED 0.71
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1)N1CCC2(C=Cc3ccccc32)CC1
InChIKey: XEBYQWAXGQRPJO-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Half-maximal inhibition of binding of [3H]oxytocin to OT receptor in rat uterine tissue
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.39, ALogP 4.19, HBA 3, HBD 1, PSA 75.48, QED 0.65
Compound (SMILES): O=C(CC1CCCCCCC1)N1CCC2(C=Cc3ccccc32)CC1
InChIKey: SKYLOCVKTGZMKA-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Half-maximal inhibition of binding of [3H]oxytocin to OT receptor in rat uterine tissue
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 337.51, ALogP 5.32, HBA 1, HBD 0, PSA 20.31, QED 0.71
Compound (SMILES): O=C(NC1C2CC3CC(C2)CC1C3)N1CCC2(C=Cc3ccccc32)CC1
InChIKey: DUODZCMEHSVISH-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Half-maximal inhibition of binding of [3H]oxytocin to OT receptor in rat uterine tissue
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 362.52, ALogP 4.58, HBA 1, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): O=C(Cc1ccccc1)N1CCC2(C=Cc3ccccc32)CC1
InChIKey: XOQCUPPMSJIRAZ-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Half-maximal inhibition of binding of [3H]oxytocin to OT receptor in rat uterine tissue
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 303.4, ALogP 3.82, HBA 1, HBD 0, PSA 20.31, QED 0.83
Compound (SMILES): Cn1c2c(c3ccccc31)CN(CCCO)CC2
InChIKey: REXSIWOVNKPQKA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Mus musculus
UniProt: P30966
Assay: Binding affinity towards mouse 5-hydroxytryptamine 5A receptor using LSD as radioligand
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 244.34, ALogP 1.92, HBA 3, HBD 1, PSA 28.4, QED 0.89
Compound (SMILES): COc1ccc(C(=O)CCN2CC=C(c3ccc(Cl)cc3)CC2)cc1OC
InChIKey: OTFCAEHQGHXHIQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma receptor in bovine cerebellum using 2.0 nM [3H]haloperidol in the presence of 25 nM unlabeled spiperone
Measurement: IC50 = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 385.89, ALogP 4.72, HBA 4, HBD 0, PSA 38.77, QED 0.65
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H]1CSSC[C@H](NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H]2CCCN2C(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCCCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)[C@@H](C)CC
InChIKey: GXYFOTLYHIPWJN-PRRWBIQWSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Tested against neuropeptide Y1 receptors using SK-N-MC human neuroblastoma cells
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 3256.82
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H]1CSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCCN)NC(=O)[C@@H](CO)NC(=O)[C@H]2CCCN2C(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCCCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)[C@@H](C)CC
InChIKey: CLTBAABCCOMJGL-OWXYNRGYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Tested against neuropeptide Y1 receptors using SK-N-MC human neuroblastoma cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 3256.82
Compound (SMILES): Clc1ccc(N2CCN(C[C@H]3C[C@@H]3c3ccccc3)CC2)cc1Cl
InChIKey: UXAHKDYRRLVTBS-SJLPKXTDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of human dopamine D2 receptor
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 361.32, ALogP 4.92, HBA 2, HBD 0, PSA 6.48, QED 0.76
Compound (SMILES): CCCCCCCCCCCCc1cc(CC(=O)Nc2c(OC)cc(OC)cc2OC)on1
InChIKey: HCGMQWBTQCREJX-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibition of Acyl coenzyme A:cholesterol acyltransferase 1 from rat liver microsomes
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 460.62, ALogP 6.35, HBA 6, HBD 1, PSA 82.82, QED 0.28
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NNC(=O)NNC(=O)c1ccc(OCc2ccccc2)cc1
InChIKey: PYPGPLGVYIJOLX-VWLOTQADSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Relative binding affinity was measured for Cathepsin K
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 547.61, ALogP 3.58, HBA 6, HBD 5, PSA 146.89, QED 0.25
Compound (SMILES): O=C(Nc1ccc(-c2nc3ccccc3s2)cc1)c1ccccc1
InChIKey: BMHFYKFUMFQHOX-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 catalytic domain (Tyr110 to Asp452 residues) expressed in yeast cells using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2/TQ3-GABA-Pro-Cha-Abu-Smc-His-Ala-Dab(6'-TAMRA)-Ala-Lys-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 2 to 4 hrs by fluorometric analysis
Measurement: IC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 330.41, ALogP 5.22, HBA 3, HBD 1, PSA 41.99, QED 0.56
Compound (SMILES): O=C(CCN1CCC(c2ccccc2)CC1)c1ccccc1
InChIKey: IAZRWWTVBUBBTQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma receptor in bovine cerebellum using 2.0 nM [3H]haloperidol in the presence of 25 nM unlabeled spiperone
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 293.41, ALogP 4.14, HBA 2, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H]1CSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]2CCCN2C(=O)[C@@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](N)Cc2ccc(O)cc2)C(=O)N2CCC[C@@H]2C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N1)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O
InChIKey: ZNPAWFSOBVFMBL-JMSBQAOTSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Tested against neuropeptide Y1 receptors using SK-N-MC human neuroblastoma cells
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 3340.85
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]2CCCN2C(=O)[C@@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](N)Cc2ccc(O)cc2)C(=O)N2CCC[C@@H]2C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N1)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O
InChIKey: ZNPAWFSOBVFMBL-KOLXRGLSSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Tested against neuropeptide Y1 receptors using SK-N-MC human neuroblastoma cells
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 3340.85
Compound (SMILES): c1ccc([C@H]2C[C@@H]2CN2CCN(c3ccccc3)CC2)cc1
InChIKey: DDRAKDPEZWFDFW-UYAOXDASSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine receptor D2 cloned from human, using [3H]- YM09151 as competitive ligand
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 292.43, ALogP 3.61, HBA 2, HBD 0, PSA 6.48, QED 0.85
Compound (SMILES): CCn1c2c(c3ccccc31)CN(CCCOc1ccccc1)CC2
InChIKey: SPGBOZVYWAFGMF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Mus musculus
UniProt: P30966
Assay: Binding affinity towards mouse 5-hydroxytryptamine 5A receptor using LSD as radioligand
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 334.46, ALogP 4.49, HBA 3, HBD 0, PSA 17.4, QED 0.62
Compound (SMILES): Cn1c2c(c3ccccc31)CN(CCCOc1ccccc1)CC2
InChIKey: UHSYNJWZYRBRKU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Mus musculus
UniProt: P30966
Assay: Binding affinity towards mouse 5-hydroxytryptamine 5A receptor using LSD as radioligand
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 320.44, ALogP 4.01, HBA 3, HBD 0, PSA 17.4, QED 0.66
Compound (SMILES): O=C(c1ccc(Br)cc1)N1CCC2(C=Cc3ccccc32)CC1
InChIKey: RRKFZMRPNFJRSP-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Half-maximal inhibition of binding of [3H]oxytocin to OT receptor in rat uterine tissue
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.27, ALogP 4.65, HBA 1, HBD 0, PSA 20.31, QED 0.72
Compound (SMILES): O=S(=O)(O)CCNc1cc2ncnc(Nc3cccc(Br)c3)c2cn1
InChIKey: KFKHOLUDECOBTE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of phosphorylation of polyglutamic acid/tyrosine random copolymer by epidermal growth factor receptor.
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 424.28, ALogP 2.83, HBA 7, HBD 3, PSA 117.1, QED 0.52
Compound (SMILES): O=C(O)CCCNc1cc2ncnc(Nc3cccc(Br)c3)c2cn1
InChIKey: AORLUMDMFWSHLT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of phosphorylation of polyglutamic acid/tyrosine random copolymer by epidermal growth factor receptor.
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 402.25, ALogP 3.81, HBA 6, HBD 3, PSA 100.03, QED 0.52
Compound (SMILES): N#Cc1ccc(C(=O)CC2CCN(CC3CC3)CC2)cc1
InChIKey: PEWGDLTXNPKKLN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma receptor in bovine cerebellum using 2.0 nM [3H]- haloperidol
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 282.39, ALogP 3.25, HBA 3, HBD 0, PSA 44.1, QED 0.78
Compound (SMILES): O=C(CCN1CC=C(c2ccccc2)CC1)c1ccccc1
InChIKey: OSRVKAUUJYWPIH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma receptor in bovine cerebellum using 2.0 nM [3H]haloperidol in the presence of 25 nM unlabeled spiperone
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 291.39, ALogP 4.05, HBA 2, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H]2CCCN2C(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCCCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)[C@@H](C)CC
InChIKey: GXYFOTLYHIPWJN-DKIOZIDVSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Tested against neuropeptide Y1 receptors using SK-N-MC human neuroblastoma cells
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 3256.82
Compound (SMILES): O=C(c1ccccc1)N1CCC2(C=Cc3ccccc32)CC1
InChIKey: HZNBYWBVEQYHIV-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Half-maximal inhibition of binding of [3H]oxytocin to OT receptor in rat uterine tissue
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 289.38, ALogP 3.89, HBA 1, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): O=C(CCN1CC=C(c2ccc(F)cc2)CC1)c1ccccc1
InChIKey: OLGLBVCVFJOXSD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma receptor in bovine cerebellum using 2.0 nM [3H]haloperidol in the presence of 25 nM unlabeled spiperone
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 309.38, ALogP 4.19, HBA 2, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): O=C(CCN1CC=C(c2ccc(Cl)cc2)CC1)c1ccccc1
InChIKey: VNTOFUWITKZULK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma receptor in bovine cerebellum using 2.0 nM [3H]haloperidol in the presence of 25 nM unlabeled spiperone
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 325.84, ALogP 4.7, HBA 2, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): O=C(CCN1CC=C(c2ccc(Cl)cc2)CC1)c1ccc(Br)cc1
InChIKey: BGRWHVFEYKSPFE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma receptor in bovine cerebellum using 2.0 nM [3H]haloperidol in the presence of 25 nM unlabeled spiperone
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 404.74, ALogP 5.46, HBA 2, HBD 0, PSA 20.31, QED 0.62
Compound (SMILES): Cc1cccc(Nc2ncnc3cc(NCCCn4ccnc4)ncc23)c1
InChIKey: OKJBKEUQKDDCKF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor (EGFR) from human A431 carcinoma cells
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 359.44, ALogP 3.78, HBA 7, HBD 2, PSA 80.55, QED 0.49
Compound (SMILES): CN(C)CCN(C)c1cc2ncnc(Nc3cccc(Br)c3)c2cn1
InChIKey: SXQLAYKKOJLZRB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of phosphorylation of polyglutamic acid/tyrosine random copolymer by epidermal growth factor receptor.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 401.31, ALogP 3.53, HBA 6, HBD 1, PSA 57.18, QED 0.68
Compound (SMILES): CC1(C)C2CC[C@@]1(CS(=O)(=O)N1CCC3(CC1)c1ccccc1C(O)C3O)C(=O)C2
InChIKey: HTCWVBXKAAKRJK-BJPVNYJMSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Half-maximal inhibition of binding of [3H]oxytocin to OT receptor in rat uterine tissue
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 433.57, ALogP 2.15, HBA 5, HBD 2, PSA 94.91, QED 0.76
Compound (SMILES): O=S(=O)(c1cccs1)N1CCC2(C=Cc3ccccc32)CC1
InChIKey: HFSPTLVDVBNTEJ-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Half-maximal inhibition of binding of [3H]oxytocin to OT receptor in rat uterine tissue
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 331.46, ALogP 3.5, HBA 3, HBD 0, PSA 37.38, QED 0.84
Compound (SMILES): O=[N+]([O-])c1ccc(CS(=O)(=O)N2CCC3(C=Cc4ccccc43)CC2)cc1
InChIKey: LJHUQNNGWZZXCW-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Half-maximal inhibition of binding of [3H]oxytocin to OT receptor in rat uterine tissue
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.46, ALogP 3.49, HBA 4, HBD 0, PSA 80.52, QED 0.6
Compound (SMILES): O=S(=O)(Cc1ccccc1)N1CCC2(C=Cc3ccccc32)CC1
InChIKey: LSARVEVVBKXHAD-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Half-maximal inhibition of binding of [3H]oxytocin to OT receptor in rat uterine tissue
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.46, ALogP 3.58, HBA 2, HBD 0, PSA 37.38, QED 0.86
Compound (SMILES): CCN(CC)CCC(=O)c1ccccc1
InChIKey: YZTCGYARZGKANI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma receptor in bovine cerebellum using 2.0 nM [3H]haloperidol in the presence of 25 nM unlabeled spiperone
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 205.3, ALogP 2.6, HBA 2, HBD 0, PSA 20.31, QED 0.67
Compound (SMILES): CN(C)CCCCCNc1cc2ncnc(Nc3cccc(Br)c3)c2cn1
InChIKey: QAUQFKRIRRUBIU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of phosphorylation of polyglutamic acid/tyrosine random copolymer by epidermal growth factor receptor.
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 429.37, ALogP 4.67, HBA 6, HBD 2, PSA 65.97, QED 0.48
Compound (SMILES): CN(C)CCCCNc1cc2ncnc(Nc3cccc(Br)c3)c2cn1
InChIKey: IQMLUMTUZSQCPT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of phosphorylation of polyglutamic acid/tyrosine random copolymer by epidermal growth factor receptor.
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 415.34, ALogP 4.28, HBA 6, HBD 2, PSA 65.97, QED 0.54
Compound (SMILES): CN(CC(=O)O)c1cc2ncnc(Nc3cccc(Br)c3)c2cn1
InChIKey: GYZRHMIPWQOSOA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of phosphorylation of polyglutamic acid/tyrosine random copolymer by epidermal growth factor receptor.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 388.23, ALogP 3.05, HBA 6, HBD 2, PSA 91.24, QED 0.69
Compound (SMILES): CCCCCCCCCCCCc1cc(C(C(=O)Nc2ccc(F)cc2F)c2ccccc2)on1
InChIKey: AGNHOHHJRZXSLI-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibition of Acyl coenzyme A:cholesterol acyltransferase 1 from rat liver microsomes
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 482.62, ALogP 8.19, HBA 3, HBD 1, PSA 55.13, QED 0.22
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1C(=O)O
InChIKey: LHVGZIIAYJDNGW-MFZDKYKYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Compound was tested for the affinity against Cholecystokinin type B receptor on guinea pig cortex.
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 585.7, ALogP 5.15, HBA 5, HBD 3, PSA 120.96, QED 0.34
Compound (SMILES): C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N1C[C@@H](Oc2ccccc2)C[C@@H]1C(=O)O
InChIKey: LHVGZIIAYJDNGW-WJOABWCKSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Compound was tested for the affinity against Cholecystokinin type B receptor on guinea pig cortex.
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 585.7, ALogP 5.15, HBA 5, HBD 3, PSA 120.96, QED 0.34
Compound (SMILES): CCCCCCCCCCCCc1cc(C(C(=O)Nc2c(C(C)C)cccc2C(C)C)c2ccccc2)no1
InChIKey: WVLQQYUFCATSNU-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibition of Acyl coenzyme A:cholesterol acyltransferase 1 from rat liver microsomes
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 530.8, ALogP 10.16, HBA 3, HBD 1, PSA 55.13, QED 0.18
Compound (SMILES): Cc1cccc2c1C=CC21CCN(S(=O)(=O)C[C@]23CCC(CC2=O)C3(C)C)CC1
InChIKey: XDICFWJUUJQOOZ-VCUSLETLSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Half-maximal inhibition of binding of [3H]oxytocin to OT receptor in rat uterine tissue
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 413.58, ALogP 4.08, HBA 3, HBD 0, PSA 54.45, QED 0.75
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NNC(=O)NNC(=O)c1cccc(OCc2ccccc2)c1
InChIKey: CEXWCIXCWCFUSI-VWLOTQADSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Relative binding affinity was measured for Cathepsin K
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 547.61, ALogP 3.58, HBA 6, HBD 5, PSA 146.89, QED 0.25
Compound (SMILES): CC1(C)C2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4cc(F)ccc43)CC1)C(=O)C2
InChIKey: OHUVWMVXSQSNNS-IRCUZVAFSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Half-maximal inhibition of binding of [3H]oxytocin to OT receptor in rat uterine tissue
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 417.55, ALogP 3.91, HBA 3, HBD 0, PSA 54.45, QED 0.75
Compound (SMILES): CC1(C)C2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4cc(Cl)ccc43)CC1)C(=O)C2
InChIKey: ZYOXZMGBJXJXRX-IRCUZVAFSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Half-maximal inhibition of binding of [3H]oxytocin to OT receptor in rat uterine tissue
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 434, ALogP 4.43, HBA 3, HBD 0, PSA 54.45, QED 0.71
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)N1CCC2(C=Cc3ccccc32)CC1
InChIKey: HHQHMEZJZPOYBH-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Half-maximal inhibition of binding of [3H]oxytocin to OT receptor in rat uterine tissue
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.52, ALogP 4.73, HBA 1, HBD 1, PSA 32.34, QED 0.77
Compound (SMILES): C=CC[C@H]1C(=O)N(S(=O)(=O)c2cccc3ccccc23)[C@H]2CCN(C(=O)OCc3ccccc3)C12
InChIKey: TVSPRIRMHVAWPW-QRKINALSSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: The compound was tested for inhibition of human neutrophil elastase enzyme with a pre-incubation time of 0 min.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 490.58, ALogP 4.34, HBA 5, HBD 0, PSA 83.99, QED 0.48
Compound (SMILES): O=C(O)CCNc1cc2ncnc(Nc3cccc(Br)c3)c2cn1
InChIKey: SRQBKAXEENMWFO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of phosphorylation of polyglutamic acid/tyrosine random copolymer by epidermal growth factor receptor.
Measurement: IC50 = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 388.23, ALogP 3.42, HBA 6, HBD 3, PSA 100.03, QED 0.6
Compound (SMILES): O=C(CCCN1CCc2c([nH]c3ccccc23)C1)c1ccccc1
InChIKey: SJUGUCWHNWWFDF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Mus musculus
UniProt: P30966
Assay: Binding affinity towards mouse 5-hydroxytryptamine 5A receptor using LSD as radioligand
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 318.42, ALogP 4.19, HBA 2, HBD 1, PSA 36.1, QED 0.72
Compound (SMILES): CCCCCCCCCCCCc1cn(C(C(=O)Nc2c(OC)cc(OC)cc2OC)c2ccccc2)nn1
InChIKey: KBJWKEWJTMMRHO-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibition of Acyl coenzyme A:cholesterol acyltransferase 1 from rat liver microsomes
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 536.72, ALogP 7, HBA 7, HBD 1, PSA 87.5, QED 0.18
Compound (SMILES): CCCCCCCCCCCCc1cn(C(C(=O)Nc2c(OC)cc(OC)cc2OC)c2ccccc2)cn1
InChIKey: HVJJIHHEOAANCE-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibition of Acyl coenzyme A:cholesterol acyltransferase 1 from rat liver microsomes
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 535.73, ALogP 7.6, HBA 6, HBD 1, PSA 74.61, QED 0.17
Compound (SMILES): CC(=O)Nc1ccc(-c2nc3ccccc3s2)cc1
InChIKey: SMYRLHVRGXBMTQ-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of luciferin binding site of Photinus pyralis luciferase by competitive inhibition assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 268.34, ALogP 3.92, HBA 3, HBD 1, PSA 41.99, QED 0.76