lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(C)C(NC(=O)[C@H](CC(=O)NO)Cc1ccccc1)C(=O)NC(C(=O)O)C(C)C
InChIKey: IEVZTPJUFMSHHO-NDMIXWBDSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Inhibitory activity against endopeptidase 24.16
Measurement: Ki = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 435.52, ALogP 1.5, HBA 5, HBD 5, PSA 144.83, QED 0.25
Compound (SMILES): CC(C)c1ccc(/C(=C\CC(N)C(=O)[O-])c2ccc(F)cc2F)cc1.[Na+]
InChIKey: LVXOGLBFCLZVBY-QOVZSLTQSA-M
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P58295
Assay: In vitro glycine reuptake inhibitory activity against glycine transporter type-2 (GlyT-2) transporter cells after incubation at 30 degrees for 30 min in presence of 50 nM [3H]glycine.
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 345.39, ALogP 4.32, HBA 2, HBD 2, PSA 63.32, QED 0.82
Compound (SMILES): CCC(C)C1(c2ccc(N)cc2)CCC(=O)NC1=O
InChIKey: QOVPNLZOHDJAEL-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental aromatase
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 260.34, ALogP 1.99, HBA 3, HBD 2, PSA 72.19, QED 0.64
Compound (SMILES): CC(C)CC1(c2ccc(N)cc2)CCC(=O)NC1=O
InChIKey: MIAOSCLHZAEKJK-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental aromatase
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 260.34, ALogP 1.99, HBA 3, HBD 2, PSA 72.19, QED 0.64
Compound (SMILES): COc1c(C(=O)NCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc(Br)c2ccccc12
InChIKey: RAZKAAYRLZXGBT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity at Dopamine D3 receptors in rat striatum by [3H]-spiperone displacement.
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 537.29, ALogP 5.47, HBA 4, HBD 1, PSA 44.81, QED 0.45
Compound (SMILES): COc1c(C(=O)NCCN2CCN(c3ccc(Cl)cc3)CC2)cc(Br)c2ccccc12
InChIKey: LQBCESDPEUPBRS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity at Dopamine D3 receptors in rat striatum by [3H]-spiperone displacement.
Measurement: Ki = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 502.84, ALogP 4.82, HBA 4, HBD 1, PSA 44.81, QED 0.53
Compound (SMILES): O[C@@H]1c2cc(OCc3ccc4ccccc4n3)ccc2CC[C@H]1Cc1ccccc1
InChIKey: MYNZKCKLHFMWNP-CUNXSJBXSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibition of [3H]LTD4 binding to LTD4 receptor in guinea pig lung membranes
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 395.5, ALogP 5.65, HBA 3, HBD 1, PSA 42.35, QED 0.47
Compound (SMILES): CCCCC1CCc2ccc(OCc3ccc4ccccc4n3)cc2C1O
InChIKey: HAAKJHPJDSOUSI-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibition of [3H]LTD4 binding to LTD4 receptor in guinea pig lung membranes
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 361.49, ALogP 5.6, HBA 3, HBD 1, PSA 42.35, QED 0.62
Compound (SMILES): NC(C/C=C(/c1ccc(-c2ccccc2)cc1)c1ccc(F)cc1F)C(=O)[O-].[Na+]
InChIKey: SONCIDWBSHPXGE-JHMJKTBASA-M
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P58295
Assay: In vitro glycine reuptake inhibitory activity against glycine transporter type-2 (GlyT-2) transporter cells after incubation at 30 degrees for 30 min in presence of 50 nM [3H]glycine.
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 379.41, ALogP 4.87, HBA 2, HBD 2, PSA 63.32, QED 0.64
Compound (SMILES): CC(C)c1ccc(/C(=C\CC(N)C(=O)[O-])c2ccc(-c3ccccc3)cc2)cc1.[Na+]
InChIKey: VNDIGZJCMPWYKM-RSOFWHLMSA-M
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P58295
Assay: In vitro glycine reuptake inhibitory activity against glycine transporter type-2 (GlyT-2) transporter cells after incubation at 30 degrees for 30 min in presence of 50 nM [3H]glycine.
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 385.51, ALogP 5.71, HBA 2, HBD 2, PSA 63.32, QED 0.55
Compound (SMILES): COc1ccc(/C(=C/CC(N)C(=O)[O-])c2ccc(C(C)C)cc2)cc1.[Na+]
InChIKey: XIZWYRYZBKOMDG-NNTHFVATSA-M
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P58295
Assay: In vitro glycine reuptake inhibitory activity against glycine transporter type-2 (GlyT-2) transporter cells after incubation at 30 degrees for 30 min in presence of 50 nM [3H]glycine.
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 339.44, ALogP 4.05, HBA 3, HBD 2, PSA 72.55, QED 0.8
Compound (SMILES): CCCCCN(C(=O)c1ccc(O)cc1)c1ccc2ncn(Cc3ccc(-c4ccccc4-c4nnnn4C)cc3)c(=O)c2c1
InChIKey: OURZJUVVAKFFMH-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Binding affinity against AT1 receptor in rabbit aorta
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 599.7, ALogP 5.84, HBA 9, HBD 1, PSA 119.03, QED 0.2
Compound (SMILES): CCCCCN(C(=O)c1ccc(OCc2ccccc2)cc1)c1ccc2ncn(Cc3ccc(-c4ccccc4-c4nnnn4C)cc3)c(=O)c2c1
InChIKey: AUPCNUUWFJWRKW-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Binding affinity against AT1 receptor in rabbit aorta
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 689.82, ALogP 7.72, HBA 9, HBD 0, PSA 108.03, QED 0.11
Compound (SMILES): CCCCCN(C(=O)c1ccc(S(C)(=O)=O)cc1)c1ccc2ncn(Cc3ccc(-c4ccccc4-c4nnnn4C)cc3)c(=O)c2c1
InChIKey: ICXDHDUZZCDABF-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Binding affinity against AT1 receptor in rabbit aorta
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 661.79, ALogP 5.54, HBA 10, HBD 0, PSA 132.94, QED 0.17
Compound (SMILES): CCCCCN(C(=O)c1ccc(SC)cc1)c1ccc2ncn(Cc3ccc(-c4ccccc4-c4nnnn4C)cc3)c(=O)c2c1
InChIKey: RXNBRXAMZFZUIQ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Binding affinity against AT1 receptor in rabbit aorta
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 629.79, ALogP 6.86, HBA 9, HBD 0, PSA 98.8, QED 0.11
Compound (SMILES): Cc1nc(COc2ccc3c(c2)[C@@H](O)[C@@H](Cc2cccnc2)CO3)ccc1[N+](=O)[O-]
InChIKey: VDFPZVOQINDCHD-AOMKIAJQSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Compound was tested for the inhibition of [3H]leukotriene D4 binding to LTD4 receptor in guinea pig lung membranes
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 407.43, ALogP 3.56, HBA 7, HBD 1, PSA 107.61, QED 0.49
Compound (SMILES): COc1ccccc1N1CCN(CCNC(=O)c2cc(Br)c3ccccc3c2OC)CC1
InChIKey: SQMUNKWOFRBGIX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity at Dopamine D3 receptors in rat striatum by [3H]-spiperone displacement.
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 498.42, ALogP 4.17, HBA 5, HBD 1, PSA 54.04, QED 0.53
Compound (SMILES): c1ccc2c(c1)nc(Nc1ccncc1)c1cncn12
InChIKey: PSBAMKHPTQRALL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against recombinant p56 Lck tyrosine kinase expressed as a His-tagged protein in insect cells using a baculovirus expression system
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 261.29, ALogP 3.02, HBA 5, HBD 1, PSA 55.11, QED 0.6
Compound (SMILES): Cc1ncc2c(Nc3ccccc3Br)nc3ccccc3n12
InChIKey: OGXLNMDQPNBMBM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against recombinant p56 Lck tyrosine kinase expressed as a His-tagged protein in insect cells using a baculovirus expression system
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 353.22, ALogP 4.7, HBA 4, HBD 1, PSA 42.22, QED 0.57
Compound (SMILES): Cc1ncn2c1c(Nc1ccccc1Cl)nc1ccccc12
InChIKey: CWDQKWRWPJPTAL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against recombinant p56 Lck tyrosine kinase expressed as a His-tagged protein in insect cells using a baculovirus expression system
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 308.77, ALogP 4.59, HBA 4, HBD 1, PSA 42.22, QED 0.59
Compound (SMILES): Cc1cc(CCCOc2c(C)cc(-c3noc(C(F)(F)F)n3)cc2C)on1
InChIKey: KQOXLKOJHVFTRN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P42356
Assay: Inhibition of human recombinant full length GST tagged P14KIII alpha (residues 1 to 854) incubated for 10 mins by ADP-Glo kinase method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.35, ALogP 4.68, HBA 6, HBD 0, PSA 74.18, QED 0.58
Compound (SMILES): O[C@@H]1c2cc(OCc3ccc4ccccc4n3)ccc2OC[C@@H]1Cc1cccnc1
InChIKey: HEVNATFMGRLJPZ-DFBJGRDBSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibition of [3H]LTD4 binding to LTD4 receptor in guinea pig lung membranes
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 398.46, ALogP 4.49, HBA 5, HBD 1, PSA 64.47, QED 0.54
Compound (SMILES): O[C@@H]1c2cc(OCc3cccc(F)n3)ccc2OC[C@@H]1Cc1cccnc1
InChIKey: WROUZFTYIFOXHH-BTYIYWSLSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Compound was tested for the inhibition of [3H]leukotriene D4 binding to LTD4 receptor in guinea pig lung membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 366.39, ALogP 3.48, HBA 5, HBD 1, PSA 64.47, QED 0.7
Compound (SMILES): NCCCCCCCCN
InChIKey: PWGJDPKCLMLPJW-UHFFFAOYSA-N
Target: Polyamine oxidase 1 (SINGLE PROTEIN), Zea mays
UniProt: O64411
Assay: Inhibition of maize PAO at pH 6.5 by spectrophotometry-based Dixon plot method
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 144.26, ALogP 1.24, HBA 2, HBD 2, PSA 52.04, QED 0.53
Compound (SMILES): O[C@@H]1c2cc(OCc3cccc(Cl)n3)ccc2OC[C@@H]1Cc1cccnc1
InChIKey: LCGYJOHSFNMWAL-BTYIYWSLSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Compound was tested for the inhibition of [3H]leukotriene D4 binding to LTD4 receptor in guinea pig lung membranes
Measurement: Ki = 23400 nM (pChEMBL 4.630000114440918)
Descriptors: MW 382.85, ALogP 3.99, HBA 5, HBD 1, PSA 64.47, QED 0.68
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(C)=O)C(=O)N1CCC[C@@H]1C(=O)NC
InChIKey: JXEDLZWZDNNKLW-FHFTYRBYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity towards p56 Lck tyrosine kinase SH2 domain using scintillation proximity assay (SPA)
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 784.76, ALogP -0.83, HBA 10, HBD 9, PSA 307.17, QED 0.07
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@H]1CCC(=O)N2CCC[C@@H](C(=O)NCc3ccccc3)N2C1=O
InChIKey: DLHWUMMMNDLTMS-HJOGWXRNSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity towards p56 Lck tyrosine kinase SH2 domain using scintillation proximity assay (SPA)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 615.58, ALogP 0.53, HBA 7, HBD 5, PSA 194.68, QED 0.24
Compound (SMILES): Cn1nnnc1-c1ccccc1-c1ccc(Cn2cnc3ccc(N(CCCCO)C(=O)c4ccccc4)cc3c2=O)cc1
InChIKey: SXRMWROVGIOVSI-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Binding affinity against AT1 receptor in rabbit aorta
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 585.67, ALogP 4.72, HBA 9, HBD 1, PSA 119.03, QED 0.23
Compound (SMILES): CC(=O)OCCCCN(C(=O)c1ccccc1)c1ccc2ncn(Cc3ccc(-c4ccccc4-c4nnnn4C)cc3)c(=O)c2c1
InChIKey: TWRZLXAXWUGMPL-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Binding affinity against AT1 receptor in rabbit aorta
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 627.71, ALogP 5.29, HBA 10, HBD 0, PSA 125.1, QED 0.14
Compound (SMILES): CCOCCN(C(=O)c1ccccc1)c1ccc2ncn(Cc3ccc(-c4ccccc4-c4nnnn4C)cc3)c(=O)c2c1
InChIKey: PZNMFCMIKNBEDK-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Binding affinity against AT1 receptor in rabbit aorta
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 585.67, ALogP 4.99, HBA 9, HBD 0, PSA 108.03, QED 0.21
Compound (SMILES): CCCN(c1ccncc1)n1ccc2ccccc21
InChIKey: OTPPJICEBWOCKD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory activity against acetylcholinesterase in rat striatal preparation
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 251.33, ALogP 3.72, HBA 3, HBD 0, PSA 21.06, QED 0.7
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2COC(C)C)c1C
InChIKey: XJUXAAFCMXUBET-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory activity against human endothelin A receptor expressed in CHO cells
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 467.55, ALogP 5.34, HBA 7, HBD 1, PSA 107.46, QED 0.37
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(OC(=O)c5ccccc5)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: UYIFTLBWAOGQBI-BZDYCCQFSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 376.5, ALogP 5.12, HBA 3, HBD 1, PSA 46.53, QED 0.58
Compound (SMILES): COc1ccc(/C(=C\CC(N)C(=O)[O-])c2ccc(F)cc2F)cc1.[Na+]
InChIKey: ZVPVCLHGUGVYIV-XHIXCECLSA-M
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P58295
Assay: In vitro glycine reuptake inhibitory activity against glycine transporter type-2 (GlyT-2) transporter cells after incubation at 30 degrees for 30 min in presence of 50 nM [3H]glycine.
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 333.33, ALogP 3.21, HBA 3, HBD 2, PSA 72.55, QED 0.85
Compound (SMILES): O=C1N(CCCCCO)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1CCCCCO
InChIKey: IXMFJRZMSUIMQY-VIJSPRBVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 498.66, ALogP 2.99, HBA 5, HBD 4, PSA 104.47, QED 0.3
Compound (SMILES): O=C(O)c1cccc(C[C@@H]2COc3ccc(OCc4nc5cc(F)ccc5s4)cc3[C@@H]2O)c1
InChIKey: RYSLZFOZDSIPHK-VOIUYBSRSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibition of [3H]LTD4 binding to LTD4 receptor in guinea pig lung membranes
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 465.5, ALogP 5, HBA 6, HBD 2, PSA 88.88, QED 0.42
Compound (SMILES): CC(C)c1ccc(/C(=C\CC(N)C(=O)[O-])c2cccnc2)cc1.[Na+]
InChIKey: CVAZCRQNFLDRAS-WWIHJBQESA-M
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P58295
Assay: In vitro glycine reuptake inhibitory activity against glycine transporter type-2 (GlyT-2) transporter cells after incubation at 30 degrees for 30 min in presence of 50 nM [3H]glycine.
Measurement: IC50 = 5930 nM (pChEMBL 5.230000019073486)
Descriptors: MW 310.4, ALogP 3.44, HBA 3, HBD 2, PSA 76.21, QED 0.86
Compound (SMILES): CCCCCN(C(=O)c1ccco1)c1ccc2ncn(Cc3ccc(-c4ccccc4-c4nnnn4C)cc3)c(=O)c2c1
InChIKey: FTLUPDBUUYLVDN-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Binding affinity against AT1 receptor in rabbit aorta
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 573.66, ALogP 5.73, HBA 9, HBD 0, PSA 111.94, QED 0.19
Compound (SMILES): CCCCCN(C(=O)c1cccnc1)c1ccc2ncn(Cc3ccc(-c4ccccc4-c4nnnn4C)cc3)c(=O)c2c1
InChIKey: FASGBJVCZQNVFA-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Binding affinity against AT1 receptor in rabbit aorta
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 584.68, ALogP 5.53, HBA 9, HBD 0, PSA 111.69, QED 0.19
Compound (SMILES): Cn1nnnc1-c1ccccc1-c1ccc(Cn2cnc3ccc(N(CCCC(=O)O)C(=O)c4ccccc4)cc3c2=O)cc1
InChIKey: WSXBUXSDJVVTQW-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Binding affinity against AT1 receptor in rabbit aorta
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 599.65, ALogP 4.81, HBA 9, HBD 1, PSA 136.1, QED 0.24
Compound (SMILES): NS(=O)(=O)Cc1noc2ccccc12
InChIKey: UBQNRHZMVUUOMG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory effect on human Carbonic anhydrase II
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 212.23, ALogP 0.62, HBA 4, HBD 1, PSA 86.19, QED 0.79
Compound (SMILES): Clc1ccccc1Nc1nc2ccccc2n2cncc12
InChIKey: AZAJFUFPLNAVHO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against recombinant p56 Lck tyrosine kinase expressed as a His-tagged protein in insect cells using a baculovirus expression system
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 294.75, ALogP 4.28, HBA 4, HBD 1, PSA 42.22, QED 0.6
Compound (SMILES): CCC1C(=O)N2C=CSC2N(Cc2cc(OC)cc(OC)c2)C1=O
InChIKey: KVWSCUSPDXHTIC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Antagonism of adenosine A1 receptor assessed from the ability to inhibit binding of [3H]cyclohexyladenosine to rat cerebral cortical membranes
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 348.42, ALogP 2.4, HBA 5, HBD 0, PSA 59.08, QED 0.76
Compound (SMILES): CC(C)c1ccc(/C(=C\CC(N)C(=O)[O-])c2ccc(C(C)(C)C)cc2)cc1.[Na+]
InChIKey: JLNNQRTYIUSOSQ-UNLLECTCSA-M
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P58295
Assay: In vitro glycine reuptake inhibitory activity against glycine transporter type-2 (GlyT-2) transporter cells after incubation at 30 degrees for 30 min in presence of 50 nM [3H]glycine.
Measurement: IC50 = 5470 nM (pChEMBL 5.260000228881836)
Descriptors: MW 365.52, ALogP 5.34, HBA 2, HBD 2, PSA 63.32, QED 0.73
Compound (SMILES): CC(C)c1ccc(/C(=C\CC(N)C(=O)[O-])c2ccccc2F)cc1.[Na+]
InChIKey: HMJLCWZFRMMGNU-YFMOEUEHSA-M
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P58295
Assay: In vitro glycine reuptake inhibitory activity against glycine transporter type-2 (GlyT-2) transporter cells after incubation at 30 degrees for 30 min in presence of 50 nM [3H]glycine.
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 327.4, ALogP 4.18, HBA 2, HBD 2, PSA 63.32, QED 0.84
Compound (SMILES): O=C1N(Cc2cccc(Br)c2)C2CS(=O)(=O)[C@@H](CCCCCO)C2N1Cc1cccc(Br)c1
InChIKey: GSRIPVPMFSTNRZ-KOENEWCDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease enzyme.
Measurement: Ki = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 600.37, ALogP 4.74, HBA 4, HBD 1, PSA 77.92, QED 0.33
Compound (SMILES): Fc1ccc(C(OCCN2CCN(C/C=C/c3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIKey: DASHZBBQOARCMQ-QPJJXVBHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity was determined at the dopamine transporter labeled with radioligand [125 I] RTI-55
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 448.56, ALogP 5.4, HBA 3, HBD 0, PSA 15.71, QED 0.44
Compound (SMILES): C=CCn1c(=O)c2[nH]cnc2n(CCC)c1=O
InChIKey: ZFNNYUQABZOSEQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity against adenosine A1 receptor of cerebral cortex using [3H]CPX as a radioligand
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 234.26, ALogP 0.48, HBA 5, HBD 1, PSA 72.68, QED 0.78
Compound (SMILES): C=CCCn1c(=O)c2[nH]cnc2n(CCC)c1=O
InChIKey: YUFYMAKSLDIPHQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity against adenosine A1 receptor of cerebral cortex using [3H]CPX as a radioligand
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 248.29, ALogP 0.87, HBA 5, HBD 1, PSA 72.68, QED 0.8
Compound (SMILES): CCCn1c(=O)n(CC)c(=O)c2[nH]cnc21
InChIKey: UUNPXVUWXYVOOY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Relaxant activity on the spontaneous tone of isolated guinea pig tracheal ring chains.
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 222.25, ALogP 0.32, HBA 5, HBD 1, PSA 72.68, QED 0.81
Compound (SMILES): CCOC(=O)CCCC/[N+]([O-])=C(/c1cccnc1)c1cccc(CN2CCc3c(sc4c3C(c3ccccc3Cl)=NC(C)c3nnc(C)n3-4)C2)c1
InChIKey: QYQVXKXRNAUAAF-IEECRSQCSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Thromboxane A2 synthase inhibitory activity was measured from inhibition of thromboxane B2 production in human platelet microsomes
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 722.32, ALogP 7.24, HBA 10, HBD 0, PSA 111.57, QED 0.04
Compound (SMILES): O=C1C2C3CCC(C4CC43)C2C(=O)N1CCCCN1CCN(c2nccnc2Cl)CC1
InChIKey: KHOAMOKCCGVUEC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro inhibition of [3H]spiperone binding to 5-hydroxytryptamine 1A receptor from rat hippocampal tissue.
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 443.98, ALogP 2.31, HBA 6, HBD 0, PSA 69.64, QED 0.5
Compound (SMILES): CC(C)c1ccc(/C(=C/CC(N)C(=O)[O-])c2ccc(F)cc2F)cc1.[Na+]
InChIKey: LVXOGLBFCLZVBY-LFMIJCLESA-M
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P58295
Assay: In vitro glycine reuptake inhibitory activity against glycine transporter type-2 (GlyT-2) transporter cells after incubation at 30 degrees for 30 min in presence of 50 nM [3H]glycine.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.39, ALogP 4.32, HBA 2, HBD 2, PSA 63.32, QED 0.82
Compound (SMILES): CCCCCCCCC#Cc1ccc2c(c1)[C@@H](CO)NC(=O)[C@H](C(C)C)N2C
InChIKey: YFDOHRCDQGNWCB-GGAORHGYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of phorbol 12,13-dibutyrate (PDBU) from recombinant Protein kinase C alpha
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 384.56, ALogP 4.41, HBA 3, HBD 2, PSA 52.57, QED 0.52
Compound (SMILES): N[C@@H](COS(=O)(=O)O)C(=O)O
InChIKey: LFZGUGJDVUUGLK-REOHCLBHSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Displacement of [3H]D-Asp from human EAAT1 receptor expressed in HEK293 cells
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 185.16, ALogP -1.78, HBA 5, HBD 3, PSA 126.92, QED 0.44
Compound (SMILES): NC(N)=NCCC[C@@H](CCl)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1
InChIKey: BRZYOTMFHLERHD-BBWFWOEESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against thrombin.
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 422.96, ALogP 0.32, HBA 4, HBD 4, PSA 139.83, QED 0.19
Compound (SMILES): COc1cccc(Sc2c(C(=O)O)n(Cc3ccc4c(c3)OCO4)c3cc(OC)c(OCc4ccccc4)cc23)c1
InChIKey: NIGCNIFGPYTDPJ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Affinity for human endothelin A receptor expressed in Ltk cells.
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 569.64, ALogP 6.86, HBA 8, HBD 1, PSA 88.38, QED 0.2
Compound (SMILES): O=C(CCN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1)c1ccco1
InChIKey: WVFBRUMPXXQZGE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity towards dopamine transporter (DAT)
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 418.54, ALogP 4.28, HBA 5, HBD 0, PSA 45.92, QED 0.46
Compound (SMILES): O=C(CCN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1)c1ccccc1
InChIKey: RBFITAWVAXQBNB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against dopamine transporter labelled with [125I]- RTI-55 in rat.
Measurement: Ki = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 428.58, ALogP 4.68, HBA 4, HBD 0, PSA 32.78, QED 0.44
Compound (SMILES): O=C(O)CCCC/C=C(/c1ccccc1)c1cccnc1
InChIKey: UWPBQLKEHGGKKD-BOPFTXTBSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against thromboxane B2 formation (TXA2 synthase) by incubating prostaglandin H2 (PGH-2) with horse platelet microsomes
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 281.36, ALogP 4.16, HBA 2, HBD 1, PSA 50.19, QED 0.78
Compound (SMILES): CCCCCCCCC1OC1CCCCCCCC(=O)O
InChIKey: IMYZYCNQZDBZBQ-UHFFFAOYSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: Inhibitory activity against Soybean type 1 Lipoxygenase (SBLO) was determined
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 298.47, ALogP 5.32, HBA 2, HBD 1, PSA 49.83, QED 0.33
Compound (SMILES): CCCCCCCCCCCCCC(=O)OC[C@@H]1CC(=O)O[C@H]1CO
InChIKey: SOJHGWXRSGZBHF-ROUUACIJSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Rattus norvegicus
UniProt: P05696
Assay: Inhibition of [3H]PDBU binding to Protein kinase C alpha
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 356.5, ALogP 4.15, HBA 5, HBD 1, PSA 72.83, QED 0.35
Compound (SMILES): CCCCCCCCCCCCCCOC(=O)C[C@@H]1CC(=O)O[C@H]1CCO
InChIKey: FSSNMMADRZKZJV-UXHICEINSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Rattus norvegicus
UniProt: P05696
Assay: Inhibition of [3H]PDBU binding to Protein kinase C alpha
Measurement: Ki = 18630 nM (pChEMBL 4.730000019073486)
Descriptors: MW 384.56, ALogP 4.93, HBA 5, HBD 1, PSA 72.83, QED 0.28
Compound (SMILES): CCCCCCCCCCCCCC(=O)O[C@@H]1CC(=O)O[C@H]1CCO
InChIKey: RQOIOGONYBLGPL-ZWKOTPCHSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Rattus norvegicus
UniProt: P05696
Assay: Inhibition of [3H]PDBU binding to Protein kinase C alpha
Measurement: Ki = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 356.5, ALogP 4.3, HBA 5, HBD 1, PSA 72.83, QED 0.35
Compound (SMILES): COc1cccc(Sc2c(C(=O)O)n(Cc3ccccc3)c3cc(OC)c(OC)cc23)c1
InChIKey: OGGZHZAVIHOULX-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Affinity for human endothelin A receptor expressed in Ltk cells.
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 449.53, ALogP 5.56, HBA 6, HBD 1, PSA 69.92, QED 0.38
Compound (SMILES): COc1ccc(C[C@H](NC(=O)N2CCOCC2)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@H](CC2CCCCC2)[C@H](O)[C@H](O)CN=[N+]=[N-])cc1
InChIKey: BPXKJICUIINLGX-LLQHYSMESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against purified human plasma renin at pH 6.0
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 669.78, ALogP 1.59, HBA 9, HBD 6, PSA 226.9, QED 0.09
Compound (SMILES): [N-]=[N+]=NC[C@@H](O)[C@@H](O)[C@@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)C1CCOCC1
InChIKey: USGGZYYLFZHMLW-LLQHYSMESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against purified human plasma renin at pH 6.0
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 638.77, ALogP 2.08, HBA 8, HBD 6, PSA 214.43, QED 0.09
Compound (SMILES): [N-]=[N+]=NC[C@@H](O)[C@@H](O)[C@@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1
InChIKey: KFWRSPWHXHWFJD-JYIVOWJTSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against purified human plasma renin at pH 6.0
Measurement: IC50 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 639.76, ALogP 1.58, HBA 8, HBD 6, PSA 217.67, QED 0.1
Compound (SMILES): CCCCCCCCCCCCCCOC(=O)C[C@@H]1CC(=O)O[C@H]1CO
InChIKey: SJIRXOAJZXJAKQ-MOPGFXCFSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Rattus norvegicus
UniProt: P05696
Assay: Inhibition of [3H]PDBU binding to Protein kinase C alpha
Measurement: Ki = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 370.53, ALogP 4.54, HBA 5, HBD 1, PSA 72.83, QED 0.32
Compound (SMILES): COC(=O)CCCCCN1C(=O)N(CCCCCC(=O)OC)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1
InChIKey: BVXWMYQTUQMUTR-CKROWEISSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 582.74, ALogP 4.14, HBA 7, HBD 2, PSA 116.61, QED 0.23
Compound (SMILES): Nc1ccccc1S(=O)(=O)CC(N)C(=O)O
InChIKey: JJUXYMMPJKOKBD-UHFFFAOYSA-N
Target: Kynureninase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70712
Assay: Compound was tested for the inhibition of mammalian kynureninase in rat liver
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 244.27, ALogP -0.55, HBA 5, HBD 3, PSA 123.48, QED 0.61
Compound (SMILES): CCCCC/C=C/CC1OC1CCCCCCCC(=O)O
InChIKey: FBUKMFOXMZRGRB-JXMROGBWSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: Inhibitory activity against Soybean type 1 Lipoxygenase (SBLO) was determined
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 296.45, ALogP 5.1, HBA 2, HBD 1, PSA 49.83, QED 0.28
Compound (SMILES): CCCCCCCCC1SC1CCCCCCCC(=O)O
InChIKey: DHJUGHFMUPDPHT-UHFFFAOYSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: Inhibitory activity against Soybean type 1 Lipoxygenase (SBLO) was determined
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 314.54, ALogP 6.04, HBA 2, HBD 1, PSA 37.3, QED 0.3
Compound (SMILES): CCCCCC1OC1C/C=C/CCCCCCCC(=O)O
InChIKey: CCPPLLJZDQAOHD-DHZHZOJOSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: Inhibitory activity against Soybean type 1 Lipoxygenase (SBLO) was determined
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 296.45, ALogP 5.1, HBA 2, HBD 1, PSA 49.83, QED 0.28
Compound (SMILES): NCCCCCNC[C@H]1O[C@@H](OCCc2c[nH]c3ccccc23)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIKey: BOPFKNIUSGFFMZ-QBLDGPCBSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity for human receptor subtype hSSTR1
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 677.89, ALogP 6.93, HBA 7, HBD 3, PSA 99.99, QED 0.08
Compound (SMILES): NCCCCCOC[C@@H]1O[C@H](OCCc2c[nH]c3ccccc23)[C@H](OCc2c[nH]cn2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIKey: OGKLLMOSPWTKLM-MHIGEHEBSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity for human receptor subtype hSSTR1
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 668.84, ALogP 6.08, HBA 8, HBD 3, PSA 125.87, QED 0.09
Compound (SMILES): CN1CC2C(=O)C(C1)C(c1ccccn1)N(C)C2c1ccccn1
InChIKey: PPWRNXJJIWDLMG-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards Opioid receptor mu 1 using [3H]naloxone as radioligand in rat brain
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 322.41, ALogP 1.95, HBA 5, HBD 0, PSA 49.33, QED 0.85
Compound (SMILES): CC(C)c1ccc(/C(=C\CC(N)C(=O)[O-])c2ccsc2)cc1.[Na+]
InChIKey: AFFRZYFIDVVAGQ-OYXUYBEVSA-M
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P58295
Assay: In vitro glycine reuptake inhibitory activity against glycine transporter type-2 (GlyT-2) transporter cells after incubation at 30 degrees for 30 min in presence of 50 nM [3H]glycine.
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 315.44, ALogP 4.11, HBA 3, HBD 2, PSA 63.32, QED 0.84
Compound (SMILES): NCCCSCCCN
InChIKey: QPIOXOJERGNNMX-UHFFFAOYSA-N
Target: Deoxyhypusine synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6AY53
Assay: In vitro IC50 value by measuring the inhibition of deoxyhypusine synthase.
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 148.27, ALogP 0.42, HBA 3, HBD 2, PSA 52.04, QED 0.54
Compound (SMILES): COc1cccc(Sc2c(C(=O)O)n(Cc3ccc4c(c3)OCO4)c3cc(OC)c(OC)cc23)c1
InChIKey: XPUJKHFCHQYTEQ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Affinity for human endothelin A receptor expressed in Ltk cells.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 493.54, ALogP 5.29, HBA 8, HBD 1, PSA 88.38, QED 0.35
Compound (SMILES): Nc1c(F)cccc1S(=O)(=O)CC(N)C(=O)O
InChIKey: JTBYIMAWLVROIU-UHFFFAOYSA-N
Target: Kynureninase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70712
Assay: Compound was tested for the inhibition of mammalian kynureninase in rat liver
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 262.26, ALogP -0.41, HBA 5, HBD 3, PSA 123.48, QED 0.63
Compound (SMILES): CC(C)c1ccc(/C(=C\CC(N)C(=O)[O-])c2ccc(C#N)cc2)cc1.[Na+]
InChIKey: MGURFUBGKCTDLK-XHFAFUTOSA-M
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P58295
Assay: In vitro glycine reuptake inhibitory activity against glycine transporter type-2 (GlyT-2) transporter cells after incubation at 30 degrees for 30 min in presence of 50 nM [3H]glycine.
Measurement: IC50 = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 334.42, ALogP 3.92, HBA 3, HBD 2, PSA 87.11, QED 0.84
Compound (SMILES): O=C(NCCCCCN1C(=O)N(CCCCCNC(=O)c2ccncc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1)c1ccncc1
InChIKey: QUUQERMKKZCHEO-RNATXAOGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 706.89, ALogP 4.66, HBA 7, HBD 4, PSA 147.99, QED 0.11
Compound (SMILES): O=C(Cc1cccnc1)NCCCCCN1C(=O)N(CCCCCNC(=O)Cc2cccnc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1
InChIKey: CHKJHBSKSVTXCY-VNXDFUDDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 734.94, ALogP 4.52, HBA 7, HBD 4, PSA 147.99, QED 0.1
Compound (SMILES): O=C(NCCCCCN1C(=O)N(CCCCCNC(=O)c2ccc(F)cc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1)c1ccc(F)cc1
InChIKey: VMAACENPBLBGNM-WESAGZJESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 740.89, ALogP 6.15, HBA 5, HBD 4, PSA 122.21, QED 0.09
Compound (SMILES): O=C1N(CCCO)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1CCCO
InChIKey: IJCXSYFOPRLLCZ-LWSSLDFYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 442.56, ALogP 1.43, HBA 5, HBD 4, PSA 104.47, QED 0.45
Compound (SMILES): Cc1ccccc1-c1cc(N(Cc2ccccc2)Cc2c[nH]cn2)ccc1C#N
InChIKey: FQZKZXLGKXKOQT-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: In vitro inhibitory activity against farnesyltransferase (FTase)
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 378.48, ALogP 5.46, HBA 3, HBD 1, PSA 55.71, QED 0.48
Compound (SMILES): COc1cccc(Sc2c(C(=O)O)n(Cc3ccc4c(c3)OCO4)c3cc4c(cc23)OCO4)c1
InChIKey: XBXUZKKIOMHQDF-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Affinity for human endothelin A receptor expressed in Ltk cells.
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 477.49, ALogP 5.01, HBA 8, HBD 1, PSA 88.38, QED 0.41
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](CC1CCCCC1)[C@H](O)[C@H](O)CN=[N+]=[N-]
InChIKey: GEXRPFUOLASCKI-KQZFZZGISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against purified human renal renin at pH 6.0
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 626.76, ALogP 3.06, HBA 8, HBD 6, PSA 214.43, QED 0.1
Compound (SMILES): COc1cc2c(Sc3ccc4c(c3)OCO4)c(C(=O)O)n(Cc3ccc4c(c3)OCO4)c2cc1OCc1ccccc1
InChIKey: DYHGVCADLVCJGZ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Affinity for human endothelin A receptor expressed in Ltk cells.
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 583.62, ALogP 6.58, HBA 9, HBD 1, PSA 97.61, QED 0.21
Compound (SMILES): CC(C)CC(NC(=O)c1ccc(C(=O)N[C@@H](CC(C)C)C(=O)O)c(Oc2cccc3ccccc23)c1)C(=O)O
InChIKey: GAJYHMZKQAELNJ-CGAIIQECSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity for Bcl-xL was assessed by a fluorescence polarization assay using a fluorescently labeled 16-mer Bak-peptide
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 534.61, ALogP 5.09, HBA 5, HBD 4, PSA 142.03, QED 0.25
Compound (SMILES): COc1cccc(S(=O)(=O)CC(N)C(=O)O)c1N
InChIKey: HLMSHWRCFFGBKU-UHFFFAOYSA-N
Target: Kynureninase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70712
Assay: Compound was tested for the inhibition of mammalian kynureninase in rat liver
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 274.3, ALogP -0.54, HBA 6, HBD 3, PSA 132.71, QED 0.61
Compound (SMILES): Cc1ccc(N)c(S(=O)(=O)CC(N)C(=O)O)c1
InChIKey: VJJCBQQQYNTFQL-UHFFFAOYSA-N
Target: Kynureninase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70712
Assay: Compound was tested for the inhibition of mammalian kynureninase in rat liver
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 258.3, ALogP -0.24, HBA 5, HBD 3, PSA 123.48, QED 0.64
Compound (SMILES): Fc1ccccc1N1CCN(Cc2c[nH]c3ncccc23)CC1
InChIKey: OOKNJSVAHXTYKL-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30729
Assay: In vitro binding affinity to rat Dopamine receptor D4 measured by displacement of the radioligand [3H]spiperone
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 310.38, ALogP 3.02, HBA 3, HBD 1, PSA 35.16, QED 0.81
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](CC1CCCCC1)[C@H](O)CN=[N+]=[N-]
InChIKey: YWPUXEZQYIFNID-KEVKATSASA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against purified human renal renin at pH 6.0
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 596.73, ALogP 3.7, HBA 7, HBD 5, PSA 194.2, QED 0.13
Compound (SMILES): O=C(O)Cc1cccnc1C(=O)O
InChIKey: HQPMJFFEXJELOQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 181.15, ALogP 0.41, HBA 3, HBD 2, PSA 87.49, QED 0.7
Compound (SMILES): CCCC(=O)N[C@@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O
InChIKey: VICPLCSUKGDIKP-PSRPIYIESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity against human melanocortin receptor hMC4R
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 704.83, ALogP -0.63, HBA 7, HBD 9, PSA 268.78, QED 0.04
Compound (SMILES): O=C1/C(=C/c2ccccc2)CCCc2ccccc21
InChIKey: HXWPCHWOKIESFJ-DTQAZKPQSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 = 17900 nM (pChEMBL 4.75)
Descriptors: MW 248.32, ALogP 4.29, HBA 1, HBD 0, PSA 17.07, QED 0.54
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)c1ccc(C(=O)N(C(C)C)C(C)C)cc1OC(C)C
InChIKey: AMVFAPGBVXXLDL-FQEVSTJZSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity for Bcl-xL was assessed by a fluorescence polarization assay using a fluorescently labeled 16-mer Bak-peptide
Measurement: Ki = 781 nM (pChEMBL 6.110000133514404)
Descriptors: MW 434.58, ALogP 4.05, HBA 5, HBD 1, PSA 84.94, QED 0.56
Compound (SMILES): O=C1N(CCCCO)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1CCCCO
InChIKey: QNAMUDMCVZGMML-XPGKHFPBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 470.61, ALogP 2.21, HBA 5, HBD 4, PSA 104.47, QED 0.36
Compound (SMILES): O=C1N(CCCCCCO)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1CCCCCCO
InChIKey: LUWZWPBFBGGXGY-XAZDILKDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 526.72, ALogP 3.77, HBA 5, HBD 4, PSA 104.47, QED 0.25
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(Cl)cc2)cc1
InChIKey: NSQNZEUFHPTJME-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration required to block recombinant human prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 401.8, ALogP 3.86, HBA 4, HBD 1, PSA 77.98, QED 0.72
Compound (SMILES): COc1ccc2c(nc(Nc3c(C)cccc3C)c3cncn32)c1OC
InChIKey: IPHIFOKYAREGSF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against recombinant p56 Lck tyrosine kinase expressed as a His-tagged protein in insect cells using a baculovirus expression system
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 348.41, ALogP 4.26, HBA 6, HBD 1, PSA 60.68, QED 0.6
Compound (SMILES): CCNC(=O)c1ncc2c(Nc3c(C)cccc3Cl)nc3c(OC)c(OC)ccc3n12
InChIKey: SJUCVCQBKCJASG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against recombinant p56 Lck tyrosine kinase expressed as a His-tagged protein in insect cells using a baculovirus expression system
Measurement: IC50 = 665 nM (pChEMBL 6.179999828338623)
Descriptors: MW 439.9, ALogP 4.35, HBA 7, HBD 2, PSA 89.78, QED 0.46
Compound (SMILES): O=C(NCCCCCN1C(=O)N(CCCCCNC(=O)c2ccccc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1)c1ccccc1
InChIKey: HVCGCQVDUHANJA-WESAGZJESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 704.91, ALogP 5.87, HBA 5, HBD 4, PSA 122.21, QED 0.1
Compound (SMILES): CNC(=O)NCCCCCN1C(=O)N(CCCCCNC(=O)NC)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1
InChIKey: OYNFRQIQIBKTHH-XAZDILKDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 610.8, ALogP 2.87, HBA 5, HBD 6, PSA 146.27, QED 0.16
Compound (SMILES): CS(=O)(=O)NCCCCCN1C(=O)N(CCCCCNS(C)(=O)=O)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1
InChIKey: SPFDDOLVNJYPAH-XAZDILKDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 652.88, ALogP 2.11, HBA 7, HBD 4, PSA 156.35, QED 0.18
Compound (SMILES): CC(=O)NCCCCCN1C(=O)N(CCCCCNC(C)=O)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1
InChIKey: CFFYNIWNUKREJO-ZRTHHSRSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 580.77, ALogP 3.28, HBA 5, HBD 4, PSA 122.21, QED 0.23
Compound (SMILES): O=C1N(CCCCCO)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1cccc(CO)c1
InChIKey: QMZHGXPLZJHFBF-VKONIRKNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 0.058 nM (pChEMBL 10.239999771118164)
Descriptors: MW 532.68, ALogP 3.52, HBA 5, HBD 4, PSA 104.47, QED 0.27
Compound (SMILES): O=C1N(CCCCCO)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc(CO)cc1
InChIKey: CBKBMLZVZNDFDQ-VKONIRKNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 532.68, ALogP 3.52, HBA 5, HBD 4, PSA 104.47, QED 0.27
Compound (SMILES): O=C1N(CCCCCCO)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc2ccccc2c1
InChIKey: CHGFIFIAOAPMEW-WDKGQIBQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 566.74, ALogP 5.57, HBA 4, HBD 3, PSA 84.24, QED 0.2
Compound (SMILES): O=C1N(CCCCCO)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc2ccccc2c1
InChIKey: HFRPLIKYGJIHRM-WZJLIZBTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 552.72, ALogP 5.18, HBA 4, HBD 3, PSA 84.24, QED 0.22
Compound (SMILES): Cn1cncc1CN(Cc1ccnc(C#N)c1)c1ccc(C#N)c(-c2cccc3ccccc23)c1
InChIKey: UOFUHTKNEZKVSV-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: In vitro inhibitory activity against farnesyltransferase (FTase)
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 454.54, ALogP 5.59, HBA 6, HBD 0, PSA 81.53, QED 0.33
Compound (SMILES): N=C(N)NCCC[C@@H](CCl)NC(=O)[C@@H]1CCN2CC[C@@](N)(Cc3ccccc3)CN12
InChIKey: JSPAUBUYPPZXSG-BBTUJRGHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against thrombin.
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 436, ALogP 0.61, HBA 5, HBD 5, PSA 123.5, QED 0.17
Compound (SMILES): c1ccc(-c2ccc(N3CCN(Cc4c[nH]c5ncccc45)CC3)cc2)cc1
InChIKey: KGZWRXWYLPRJCF-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30729
Assay: In vitro binding affinity to rat Dopamine receptor D4 measured by displacement of the radioligand [3H]spiperone
Measurement: Ki = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 368.48, ALogP 4.55, HBA 3, HBD 1, PSA 35.16, QED 0.57