lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1CCCCN(C(C)C)C1
InChIKey: XCUXZSUEQYPQMO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine D2 receptor in rat brain synaptic membrane using [3H]-spiperone as radioligand
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 339.87, ALogP 2.92, HBA 4, HBD 2, PSA 67.59, QED 0.83
Compound (SMILES): COc1ccc2c(c1OCc1ccccc1)C[C@@H](C(=O)[O-])N(C(=O)C(c1ccccc1)c1ccccc1)C2.[K+]
InChIKey: RLSOKDGLOZEQNE-YCBFMBTMSA-M
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Inhibitory activity against angiotensin II type 2 (AT2) receptor in rabbit uterine membranes.
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 507.59, ALogP 5.44, HBA 4, HBD 1, PSA 76.07, QED 0.34
Compound (SMILES): Cc1cc(Cn2cnc3c2C[C@@H](C(=O)O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)ccc1N(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: GPKQIEZLHVGJQH-ZXVJYWQYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: The compound was evaluated for the inhibition of binding of [125I]-CGP 42112A to AT2 receptor
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 508.62, ALogP 4.48, HBA 5, HBD 1, PSA 78.67, QED 0.4
Compound (SMILES): CCC(=O)OCC(O)CNC(C)(C)C
InChIKey: CKVUQMJSDNJXGZ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Antagonist activity against beta-1 adrenergic receptor in isolated guinea pig atria
Measurement: Kd = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 203.28, ALogP 0.69, HBA 4, HBD 2, PSA 58.56, QED 0.65
Compound (SMILES): O=C(Cc1ccc(OCc2cccnc2)cc1)N[C@@H](CS)Cc1c[nH]c2ccccc12
InChIKey: INAOTHCRDDATIZ-OAQYLSRUSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Compound was evaluated for inhibition of Endothelin-converting enzyme 1 partially purified from porcine primary aortic endothelial cells
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 431.56, ALogP 4.34, HBA 4, HBD 3, PSA 67.01, QED 0.35
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1C2CCCC1CC2
InChIKey: NNNYNGSLQBMFEK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Binding affinity towards 5-hydroxytryptamine 4 receptor was determined in rat striatal membranes using [3H]GR-113808 as radioligand
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 338.84, ALogP 3.1, HBA 5, HBD 1, PSA 64.79, QED 0.66
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CC2CCC(CC2)C1
InChIKey: BPGVSOWTLIHZTK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Binding affinity towards 5-hydroxytryptamine 4 receptor was determined in rat striatal membranes using [3H]GR-113808 as radioligand
Measurement: Ki = 5.45 nM (pChEMBL 8.260000228881836)
Descriptors: MW 352.86, ALogP 3.21, HBA 5, HBD 1, PSA 64.79, QED 0.65
Compound (SMILES): CCCN(CCCCN1CCN(c2ccccc2)CC1)C1CCc2ccc(O)cc2C1
InChIKey: RURKEKYFHBYLDY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Tested for the binding constant against cloned human Dopamine receptor D2L in HEK cells by displacing [3H]spiperone
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 421.63, ALogP 4.56, HBA 4, HBD 1, PSA 29.95, QED 0.6
Compound (SMILES): C#CCN(CCCCN1CCN(c2cccc(Cl)c2Cl)CC1)C1CCc2ccc(O)cc2C1
InChIKey: PIHOPECZMJBZBU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Tested for the binding constant against cloned human Dopamine receptor D2L in HEK cells by displacing [3H]spiperone
Measurement: Ki = 7.37 nM (pChEMBL 8.130000114440918)
Descriptors: MW 486.49, ALogP 5.09, HBA 4, HBD 1, PSA 29.95, QED 0.42
Compound (SMILES): CCCN(CCCCN1CCN(c2cccc(Cl)c2Cl)CC1)C1CCc2ccc(O)cc2C1
InChIKey: HUTRNXILWVFUDE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Tested for the binding constant against cloned human Dopamine receptor D2L in HEK cells by displacing [3H]spiperone
Measurement: Ki = 8.78 nM (pChEMBL 8.0600004196167)
Descriptors: MW 490.52, ALogP 5.87, HBA 4, HBD 1, PSA 29.95, QED 0.45
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CC=CCC1
InChIKey: RVWVWWNMDYOZFB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Binding affinity towards 5-hydroxytryptamine 4 receptor was determined in rat striatal membranes using [3H]GR-113808 as radioligand
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 310.78, ALogP 2.35, HBA 5, HBD 1, PSA 64.79, QED 0.51
Compound (SMILES): CS(=O)(=O)c1ccc(-c2sc3nncn3c2-c2ccccc2)cc1
InChIKey: XZIOETBWVABBKJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Tested in vitro for the ability to inhibit Prostaglandin G/H synthase 1 in chinese hamster ovary (CHO) cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 355.44, ALogP 3.53, HBA 6, HBD 0, PSA 64.33, QED 0.56
Compound (SMILES): CCCN(CCN1CCN(c2ccccc2)CC1)C1CCc2ccc(O)cc2C1
InChIKey: POVCSYONXDMZKL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Tested for the binding constant against cloned human Dopamine receptor D2L in HEK cells by displacing [3H]spiperone
Measurement: Ki = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 393.58, ALogP 3.78, HBA 4, HBD 1, PSA 29.95, QED 0.78
Compound (SMILES): CCCN1CCCCC(NC(=O)c2cc(Cl)c(N)cc2OC)C1
InChIKey: NEHJXJYDQHZELF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine D2 receptor in rat brain synaptic membrane using [3H]-spiperone as radioligand
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 339.87, ALogP 2.93, HBA 4, HBD 2, PSA 67.59, QED 0.81
Compound (SMILES): C#CCN(CCN1CCN(c2ccccc2)CC1)C1CCc2ccc(O)cc2C1
InChIKey: WMPBOLSQXBJOKQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Tested for the binding constant against cloned human Dopamine receptor D2L in HEK cells by displacing [3H]spiperone
Measurement: Ki = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 389.54, ALogP 3.01, HBA 4, HBD 1, PSA 29.95, QED 0.77
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1CCCCN(C)C1
InChIKey: LRZUMILAVLQNEL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine D2 receptor in rat brain synaptic membrane using [3H]-spiperone as radioligand
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 311.81, ALogP 2.14, HBA 4, HBD 2, PSA 67.59, QED 0.84
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(NC(C)=O)CC1
InChIKey: DEKWIDJXEYNIHF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Binding affinity towards 5-hydroxytryptamine 4 receptor was determined in rat striatal membranes using [3H]GR-113808 as radioligand
Measurement: Ki = 1.05 nM (pChEMBL 8.979999542236328)
Descriptors: MW 369.85, ALogP 1.69, HBA 6, HBD 2, PSA 93.89, QED 0.59
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCCC(O)C1
InChIKey: ZXMWHBBPOHFOLA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Binding affinity towards 5-hydroxytryptamine 4 receptor was determined in rat striatal membranes using [3H]GR-113808 as radioligand
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 328.8, ALogP 1.54, HBA 6, HBD 2, PSA 85.02, QED 0.63
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)c1cc(F)c(F)cc1N1CCC[C@H]1CO
InChIKey: LGPFPZQLKIZTPW-HHJKRLRDSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibitory activity against Escherichia coli peptide deformylase (PDF) Nickel containing enzyme
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 523.62, ALogP 3.68, HBA 6, HBD 3, PSA 110.18, QED 0.18
Compound (SMILES): O=C(N[C@@H](CS)Cc1c[nH]c2ccccc12)c1cccs1
InChIKey: WNSCIOANSFKHKZ-GFCCVEGCSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Compound was evaluated for inhibition of Endothelin-converting enzyme 1 partially purified from porcine primary aortic endothelial cells
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 316.45, ALogP 3.5, HBA 3, HBD 3, PSA 44.89, QED 0.62
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN(C)C
InChIKey: UOWGPMQNBPVXBC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Binding affinity towards 5-hydroxytryptamine 4 receptor was determined in rat striatal membranes using [3H]GR-113808 as radioligand
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 272.73, ALogP 1.65, HBA 5, HBD 1, PSA 64.79, QED 0.65
Compound (SMILES): COc1cc2c(cc1OCc1ccccc1)CC(C(=O)O)N(C(=O)C(c1ccccc1)c1ccccc1)C2
InChIKey: BIHSVIQMDYNYTP-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Inhibitory activity against angiotensin II type 2 (AT2) receptor in rabbit uterine membranes.
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 507.59, ALogP 5.44, HBA 4, HBD 1, PSA 76.07, QED 0.34
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)c1ccc(N2CCN(CCN3CCOCC3)CC2)cc1
InChIKey: GNKDAFHMMHAYTA-POURPWNDSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibitory activity against Escherichia coli peptide deformylase (PDF) Nickel containing enzyme
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 585.79, ALogP 2.9, HBA 8, HBD 2, PSA 105.66, QED 0.16
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCC[n+]1ccccc1
InChIKey: OMKZERCWCWXREN-UHFFFAOYSA-O
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Binding affinity towards 5-hydroxytryptamine 4 receptor was determined in rat striatal membranes using [3H]GR-113808 as radioligand
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 307.76, ALogP 2.08, HBA 4, HBD 1, PSA 65.43, QED 0.52
Compound (SMILES): COC(=O)CNC(=O)CC(CCc1ccc(C(=N)N)cc1)c1cccc(C(=N)N)c1
InChIKey: DCPMEELYWLPZBO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of Coagulation factor X
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 409.49, ALogP 1.65, HBA 5, HBD 5, PSA 155.14, QED 0.23
Compound (SMILES): C=C(C)C(N)=O
InChIKey: FQPSGWSUVKBHSU-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 85.11, ALogP 0.05, HBA 1, HBD 1, PSA 43.09, QED 0.45
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CC(C)OC(C)C1
InChIKey: SNYJGSDBCHKBGS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Binding affinity towards 5-hydroxytryptamine 4 receptor was determined in rat striatal membranes using [3H]GR-113808 as radioligand
Measurement: Ki = 6.28 nM (pChEMBL 8.199999809265137)
Descriptors: MW 342.82, ALogP 2.2, HBA 6, HBD 1, PSA 74.02, QED 0.65
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCOCC1
InChIKey: RVZJJBDXFPQMTJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Binding affinity towards 5-hydroxytryptamine 4 receptor was determined in rat striatal membranes using [3H]GR-113808 as radioligand
Measurement: Ki = 35.6 nM (pChEMBL 7.449999809265137)
Descriptors: MW 314.77, ALogP 1.42, HBA 6, HBD 1, PSA 74.02, QED 0.65
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)c1cc(F)c(F)cc1N1CCN(CCN2CCCC2)CC1
InChIKey: IYCBWGNILAJQQO-AYWVHJORSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibitory activity against Escherichia coli peptide deformylase (PDF) Nickel containing enzyme
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 605.77, ALogP 3.94, HBA 7, HBD 2, PSA 96.43, QED 0.15
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)c1ccc(N2CCN(CCN3CCCC3)CC2)c(F)c1
InChIKey: QEJZIIPTGOUQDA-PDDLMNHVSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibitory activity against Escherichia coli peptide deformylase (PDF) Nickel containing enzyme
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 587.78, ALogP 3.8, HBA 7, HBD 2, PSA 96.43, QED 0.16
Compound (SMILES): O=C(NCCN(CCCN1CCN(c2ccccc2)CC1)C1CCc2ccc(O)cc2C1)c1ccccc1
InChIKey: RVFWCLJRIRUOIQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Tested for the binding constant against cloned human Dopamine receptor D2L in HEK cells by displacing [3H]spiperone
Measurement: Ki = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 512.7, ALogP 4.19, HBA 5, HBD 2, PSA 59.05, QED 0.43
Compound (SMILES): COc1ccccc1Cn1c(=O)c(C(=O)O)c(-c2cc(OC)c(OC)c(OC)c2)c2oc3ccccc3c21
InChIKey: GHGGCAKXIIVIBP-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to displace [125I]endothelin-1 from endothelin A receptor in rat aorta membranes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 515.52, ALogP 5.2, HBA 8, HBD 1, PSA 109.36, QED 0.3
Compound (SMILES): C#CCN(CCCCN1CCN(c2ccccc2)CC1)C1CCc2ccc(O)cc2C1
InChIKey: LXFPKJLLIWPMEU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 32.9 nM (pChEMBL 7.480000019073486)
Descriptors: MW 417.6, ALogP 3.79, HBA 4, HBD 1, PSA 29.95, QED 0.52
Compound (SMILES): O=C(CCC(C(=O)O)c1ccccc1)N[C@@H](CS)Cc1c[nH]c2ccccc12
InChIKey: YKMWONLPYBCLTJ-DUSLRRAJSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Compound was evaluated for inhibition of Endothelin-converting enzyme 1 partially purified from porcine primary aortic endothelial cells
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 396.51, ALogP 3.77, HBA 3, HBD 4, PSA 82.19, QED 0.42
Compound (SMILES): CCOC(=O)C1Cc2c(ccc(OC)c2OCc2ccccc2)CN1C(=O)C(c1ccccc1)c1ccccc1
InChIKey: LIWGRWLTIFHMDX-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Inhibitory activity against angiotensin II type 2 (AT2) receptor in rabbit uterine membranes.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 535.64, ALogP 5.92, HBA 5, HBD 0, PSA 65.07, QED 0.25
Compound (SMILES): CCOC(=O)c1cc(CCn2cnc3c2NC=NCC3O)c2cccc(C(F)(F)F)c2c1
InChIKey: IJLTVCOLSADGPX-UHFFFAOYSA-N
Target: AMP deaminase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01432
Assay: Inhibition of recombinant human E-type adenylate deaminase
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 446.43, ALogP 3.96, HBA 7, HBD 2, PSA 88.74, QED 0.58
Compound (SMILES): COC(=O)c1cc(CCn2cnc3c2NC=NCC3O)c2ccccc2c1
InChIKey: SULFMPMRSCCZRA-UHFFFAOYSA-N
Target: AMP deaminase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01432
Assay: Inhibition of recombinant human E-type adenylate deaminase
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 364.41, ALogP 2.55, HBA 7, HBD 2, PSA 88.74, QED 0.69
Compound (SMILES): COc1c(C(=O)O)cc2c(c1CCn1cnc3c1NC=NCC3O)CCCC2
InChIKey: MMCPYGUEHSGHMU-UHFFFAOYSA-N
Target: AMP deaminase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01432
Assay: Inhibition of recombinant human E-type adenylate deaminase
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 384.44, ALogP 2.2, HBA 7, HBD 3, PSA 108.97, QED 0.73
Compound (SMILES): COC(=O)CC(CCc1ccc(C(=N)N)cc1)c1cccc(C(=N)N)c1
InChIKey: PVALLOSAENRPQO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of Coagulation factor X
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 352.44, ALogP 2.53, HBA 4, HBD 4, PSA 126.04, QED 0.33
Compound (SMILES): CONC(=O)CC(CCc1ccc(C(=N)N)cc1)c1cccc(C(=N)N)c1
InChIKey: WUQUCNJVVCEYPG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of Coagulation factor X
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 367.45, ALogP 2.04, HBA 4, HBD 5, PSA 138.07, QED 0.26
Compound (SMILES): N=C(N)c1ccc(CCC(CC(=O)n2cccc2)c2cccc(C(=N)N)c2)cc1
InChIKey: BUCDGKAYINVMCV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of Coagulation factor X
Measurement: Ki = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 387.49, ALogP 3.5, HBA 4, HBD 4, PSA 121.74, QED 0.35
Compound (SMILES): COc1ccc2c(c1OCCc1ccccc1)CC(C(=O)O)N(C(=O)C(c1ccccc1)c1ccccc1)C2
InChIKey: FHPFOZINLKCVGP-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Inhibitory activity against angiotensin II type 2 (AT2) receptor in rabbit uterine membranes.
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 521.61, ALogP 5.49, HBA 4, HBD 1, PSA 76.07, QED 0.32
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)c1ccc(N2CCN(CCN3CCCC3)CC2)cc1
InChIKey: GDWMRCWXJMKQFZ-POURPWNDSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibitory activity against Escherichia coli peptide deformylase (PDF) Nickel containing enzyme
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 569.79, ALogP 3.66, HBA 7, HBD 2, PSA 96.43, QED 0.16
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(C(=O)c2ccccc2)CC1
InChIKey: NCJGDEWUYHFOFK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Binding affinity towards 5-hydroxytryptamine 4 receptor was determined in rat striatal membranes using [3H]GR-113808 as radioligand
Measurement: Ki = 7.64 nM (pChEMBL 8.119999885559082)
Descriptors: MW 416.91, ALogP 3.68, HBA 6, HBD 1, PSA 81.86, QED 0.42
Compound (SMILES): COC(=O)C1Cc2c(ccc(OC)c2Oc2ccc([N+](=O)[O-])cc2)CN1C(=O)C(c1ccccc1)c1ccccc1
InChIKey: CTLDUBFDLUTHIK-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Inhibitory activity against angiotensin II type 2 (AT2) receptor in rabbit uterine membranes.
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 552.58, ALogP 5.65, HBA 7, HBD 0, PSA 108.21, QED 0.16
Compound (SMILES): CC(C)(C)NCC(O)COC(=O)c1cccs1
InChIKey: GKCJEVJAJKECRA-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Antagonist activity against beta-1 adrenergic receptor in isolated guinea pig atria
Measurement: Kd = 457.09 nM (pChEMBL 6.340000152587891)
Descriptors: MW 257.36, ALogP 1.65, HBA 5, HBD 2, PSA 58.56, QED 0.79
Compound (SMILES): CC(C)NCC(O)COC(=O)c1cccs1
InChIKey: NSOWWSRAVDMEOZ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Antagonist activity against beta-1 adrenergic receptor in isolated guinea pig atria
Measurement: Kd = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 243.33, ALogP 1.26, HBA 5, HBD 2, PSA 58.56, QED 0.74
Compound (SMILES): CC/C(C)=N\OCC(O)CNC(C)C.O=C(O)C(=O)O
InChIKey: HTCDJPCPQSCVMM-MWMYENNMSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Antagonism of the isoprenaline-induced positive chronotropic effect on the atria of guinea pig
Measurement: Kd = 724.44 nM (pChEMBL 6.139999866485596)
Descriptors: MW 202.3, ALogP 1.15, HBA 4, HBD 2, PSA 53.85, QED 0.48
Compound (SMILES): CC(C)COCC(O)CNC(C)C.O=C(O)C(=O)O
InChIKey: UQZYJZUPCZPMMU-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Antagonism of the isoprenaline-induced positive chronotropic effect on the atria of guinea pig
Measurement: Kd = 977.24 nM (pChEMBL 6.010000228881836)
Descriptors: MW 189.3, ALogP 1.02, HBA 3, HBD 2, PSA 41.49, QED 0.63
Compound (SMILES): O=C(O)c1c(-c2ccccc2)c2oc3ccccc3c2n(Cc2ccccc2)c1=O
InChIKey: SURMPYFSKJGCGG-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to displace [125I]endothelin-1 from endothelin A receptor in rat aorta membranes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.41, ALogP 5.16, HBA 4, HBD 1, PSA 72.44, QED 0.46
Compound (SMILES): COc1ccc(-c2c(C(=O)O)c(=O)n(Cc3ccccc3OC)c3c2oc2ccccc23)cc1
InChIKey: BBQVZZLPYFHCQZ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to displace [125I]endothelin-1 from endothelin A receptor in rat aorta membranes
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 455.47, ALogP 5.18, HBA 6, HBD 1, PSA 90.9, QED 0.38
Compound (SMILES): COc1ccc(-c2c(C(=O)O)c(=O)n(Cc3ccccc3SC)c3c2oc2ccccc23)cc1
InChIKey: MDJYYQCTOCRAHR-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to displace [125I]endothelin-1 from endothelin A receptor in rat aorta membranes
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 471.53, ALogP 5.89, HBA 6, HBD 1, PSA 81.67, QED 0.31
Compound (SMILES): O=Cc1cccnc1N1CCN(CCCCN2C(=O)SC3(CCCC3)C2=O)CC1
InChIKey: ZJBQDVPBSVJESO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to inhibit [3H]spiperone binding to Dopamine receptor D2 in rat corpus striatum
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 416.55, ALogP 2.8, HBA 7, HBD 0, PSA 73.82, QED 0.5
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: PSWFFKRAVBDQEG-YGQNSOCVSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 679.78, ALogP -2.4, HBA 10, HBD 11, PSA 327.67, QED 0.03
Compound (SMILES): Cc1nc2sc(-c3ccc(S(C)(=O)=O)cc3)c(-c3cccc(F)c3)n2n1
InChIKey: SADKAPNDXBMKPD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Tested in vitro for the ability to inhibit Prostaglandin G/H synthase 1 in chinese hamster ovary (CHO) cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 387.46, ALogP 3.98, HBA 6, HBD 0, PSA 64.33, QED 0.53
Compound (SMILES): CS(=O)(=O)c1ccc(-c2sc3ncnn3c2-c2cc(F)cc(F)c2)cc1
InChIKey: FZXHCCKCXBZUPR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Tested in vitro for the ability to inhibit Prostaglandin G/H synthase 1 in chinese hamster ovary (CHO) cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 391.42, ALogP 3.81, HBA 6, HBD 0, PSA 64.33, QED 0.53
Compound (SMILES): CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)c1ccc(N2CCOCC2)cc1)C(C)(C)C
InChIKey: RMFDZNQYKLNRBN-DENIHFKCSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibitory activity against Escherichia coli peptide deformylase (PDF) Nickel containing enzyme
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 447.58, ALogP 2.89, HBA 6, HBD 2, PSA 99.18, QED 0.23
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(C(N)=O)CC1
InChIKey: KBAQMMCBMIONTE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Binding affinity towards 5-hydroxytryptamine 4 receptor was determined in rat striatal membranes using [3H]GR-113808 as radioligand
Measurement: Ki = 1.43 nM (pChEMBL 8.850000381469727)
Descriptors: MW 355.82, ALogP 1.28, HBA 6, HBD 2, PSA 107.88, QED 0.59
Compound (SMILES): O=C(O)c1c(Cl)c2c(c(CCn3cnc4c3NC=NCC4O)c1Cl)CCCC2
InChIKey: OGORQQICBKYNBE-UHFFFAOYSA-N
Target: AMP deaminase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01432
Assay: Inhibition of recombinant human E-type adenylate deaminase
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 423.3, ALogP 3.5, HBA 6, HBD 3, PSA 99.74, QED 0.7
Compound (SMILES): O=C(O)c1cc(CCn2cnc3c2NC=NCC3O)c2c(c1OCc1ccccc1)CCCC2
InChIKey: FSHIAHSLZMZKTI-UHFFFAOYSA-N
Target: AMP deaminase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01432
Assay: Inhibition of recombinant human E-type adenylate deaminase
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 460.53, ALogP 3.77, HBA 7, HBD 3, PSA 108.97, QED 0.5
Compound (SMILES): CCOC(=O)c1cc2c(c(CCn3cnc4c3NC=NCC4O)c1)CCCC2
InChIKey: CNOMRJLBANYXCZ-UHFFFAOYSA-N
Target: AMP deaminase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01432
Assay: Inhibition of recombinant human E-type adenylate deaminase
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 382.46, ALogP 2.67, HBA 7, HBD 2, PSA 88.74, QED 0.78
Compound (SMILES): CCOC(=O)c1cc(CCn2cnc3c2NC=NCC3O)c2cc(Br)ccc2c1
InChIKey: LROMFLPKEXQPSI-UHFFFAOYSA-N
Target: AMP deaminase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01432
Assay: Inhibition of recombinant human E-type adenylate deaminase
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 457.33, ALogP 3.71, HBA 7, HBD 2, PSA 88.74, QED 0.57
Compound (SMILES): C/C(CCc1ccccc1)=N/OCC(O)CNC(C)C.O=C(O)C(=O)O
InChIKey: LQGJNIZWRUKEJF-NYAKATHWSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Antagonism of the isoprenaline-induced positive chronotropic effect on the atria of guinea pig
Measurement: Kd = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 278.4, ALogP 2.37, HBA 4, HBD 2, PSA 53.85, QED 0.54
Compound (SMILES): CS(=O)(=O)c1ccc(-c2c(-c3ccccc3)sc3ncnn23)cc1
InChIKey: BPMWHRGUWKLDJO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Tested in vitro for the ability to inhibit Prostaglandin G/H synthase 1 in chinese hamster ovary (CHO) cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 355.44, ALogP 3.53, HBA 6, HBD 0, PSA 64.33, QED 0.56
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)c1ccc(N2CCOCC2)cc1
InChIKey: UWKPTCMEPRANIC-ZJSXRUAMSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibitory activity against Escherichia coli peptide deformylase (PDF) Nickel containing enzyme
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 473.61, ALogP 3.28, HBA 6, HBD 2, PSA 99.18, QED 0.23
Compound (SMILES): COc1ccc(-c2c(C(=O)O)c(=O)n(Cc3ccccc3C)c3c2oc2ccccc23)cc1
InChIKey: NZTGIPIUZUNBQT-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to displace [125I]endothelin-1 from endothelin A receptor in rat aorta membranes
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 439.47, ALogP 5.48, HBA 5, HBD 1, PSA 81.67, QED 0.39
Compound (SMILES): O=C(O)c1cc(CCn2cnc3c2NC=NCC3O)c2cc(Br)ccc2c1
InChIKey: AJEMOPXEMMOAAC-UHFFFAOYSA-N
Target: AMP deaminase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01432
Assay: Inhibition of recombinant human E-type adenylate deaminase
Measurement: Ki = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 429.27, ALogP 3.23, HBA 6, HBD 3, PSA 99.74, QED 0.59
Compound (SMILES): COC(=O)CC(CCc1ccc(NC(=N)N)cc1)c1cccc(C(=N)N)c1
InChIKey: CUWCNEISAWREFU-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of Coagulation factor X
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 367.45, ALogP 2.56, HBA 4, HBD 5, PSA 138.07, QED 0.28
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(O)CC1
InChIKey: NUGABNDPSMGWHT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Binding affinity towards 5-hydroxytryptamine 4 receptor was determined in rat striatal membranes using [3H]GR-113808 as radioligand
Measurement: Ki = 1.42 nM (pChEMBL 8.850000381469727)
Descriptors: MW 328.8, ALogP 1.54, HBA 6, HBD 2, PSA 85.02, QED 0.63
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCC[N+]12CCC(CC1)CC2
InChIKey: CQOUHYDQTTXXBZ-UHFFFAOYSA-O
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Binding affinity towards 5-hydroxytryptamine 4 receptor was determined in rat striatal membranes using [3H]GR-113808 as radioligand
Measurement: Ki = 6.03 nM (pChEMBL 8.220000267028809)
Descriptors: MW 339.84, ALogP 2.72, HBA 4, HBD 1, PSA 61.55, QED 0.51
Compound (SMILES): COc1cccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)sc3ncnn23)c1
InChIKey: FGBHTDXMLNCJCI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Tested in vitro for the ability to inhibit Prostaglandin G/H synthase 1 in chinese hamster ovary (CHO) cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 385.47, ALogP 3.54, HBA 7, HBD 0, PSA 73.56, QED 0.54
Compound (SMILES): CC(C)(C)NCC(O)CO.O=C(O)C(=O)O
InChIKey: LPYQFYKMOGCIEZ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: The apparent pA2 value was measured for beta-2 adrenergic blocking activity on the trachea of guinea pig
Measurement: Kd = 77624.71 nM (pChEMBL 4.110000133514404)
Descriptors: MW 147.22, ALogP -0.27, HBA 3, HBD 3, PSA 52.49, QED 0.51
Compound (SMILES): CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)c1ccc(NS(C)(=O)=O)cc1)C(C)(C)C
InChIKey: XYOXHBUOCWDPAP-VQIMIIECSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibitory activity against Escherichia coli peptide deformylase (PDF) Nickel containing enzyme
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 455.58, ALogP 2.43, HBA 6, HBD 3, PSA 132.88, QED 0.19
Compound (SMILES): COc1ccc(-c2c(C(=O)O)c(=O)n(Cc3cccc(OC)c3OC)c3c2oc2ccccc23)cc1
InChIKey: LQKXAAGEIUHBHL-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to displace [125I]endothelin-1 from endothelin A receptor in rat aorta membranes
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 485.49, ALogP 5.19, HBA 7, HBD 1, PSA 100.13, QED 0.34
Compound (SMILES): CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)c1ccc(NC(C)=O)cc1)C(C)(C)C
InChIKey: UEGKVENTYLHBKA-YLJYHZDGSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibitory activity against Escherichia coli peptide deformylase (PDF) Nickel containing enzyme
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 419.52, ALogP 3.01, HBA 5, HBD 3, PSA 115.81, QED 0.22
Compound (SMILES): O=C(OCc1ccccc1)c1c(Cl)c2c(c(CCn3cnc4c3NC=NCC4O)c1Cl)CCCC2
InChIKey: BTMGEDFAWKMHMZ-UHFFFAOYSA-N
Target: AMP deaminase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01432
Assay: Inhibition of recombinant human E-type adenylate deaminase
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 513.43, ALogP 5.16, HBA 7, HBD 2, PSA 88.74, QED 0.45
Compound (SMILES): COc1ccc(-c2c(C(=O)O)c(=O)n(Cc3ccccc3Cl)c3c2oc2ccccc23)cc1
InChIKey: YSFXZYVBPAGSAQ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to displace [125I]endothelin-1 from endothelin A receptor in rat aorta membranes
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 459.89, ALogP 5.82, HBA 5, HBD 1, PSA 81.67, QED 0.36
Compound (SMILES): CS(=O)(=O)c1ccc(-c2sc3nc(C(F)(F)F)nn3c2-c2ccccc2)cc1
InChIKey: SWKWTJVJCSGVET-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Tested in vitro for the ability to inhibit Prostaglandin G/H synthase 1 in chinese hamster ovary (CHO) cells
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 423.44, ALogP 4.55, HBA 6, HBD 0, PSA 64.33, QED 0.49
Compound (SMILES): Nc1nc(O)c2cc(N(C=O)Cc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cnc2n1
InChIKey: WUAOABMYANLMAG-UHFFFAOYSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: Inhibition of GAR transformylase in hog liver
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 468.43, ALogP 0.52, HBA 9, HBD 5, PSA 208.93, QED 0.26
Compound (SMILES): N#Cc1cccnc1N1CCN(CCCCN2C(=O)SC3(CCCC3)C2=O)CC1
InChIKey: BALZWNJGDNTUFK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to inhibit [3H]spiperone binding to Dopamine receptor D2 in rat corpus striatum
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 413.55, ALogP 2.86, HBA 7, HBD 0, PSA 80.54, QED 0.66
Compound (SMILES): CS(=O)(=O)c1ccc(-c2sc3ncnn3c2-c2cccc(F)c2)cc1
InChIKey: IRGVDMLQKRCCHT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Tested in vitro for the ability to inhibit Prostaglandin G/H synthase 1 in chinese hamster ovary (CHO) cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 373.43, ALogP 3.67, HBA 6, HBD 0, PSA 64.33, QED 0.55
Compound (SMILES): Cc1cccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)sc3nc(C(F)(F)F)nn23)c1
InChIKey: LZOIEGWIVVWHNS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Tested in vitro for the ability to inhibit Prostaglandin G/H synthase 1 in chinese hamster ovary (CHO) cells
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 437.47, ALogP 4.86, HBA 6, HBD 0, PSA 64.33, QED 0.46
Compound (SMILES): CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)c1ccc(F)cc1)C(C)(C)C
InChIKey: REGHPMOIWHOLII-CRAIPNDOSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibitory activity against Escherichia coli peptide deformylase (PDF) Nickel containing enzyme
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 380.46, ALogP 3.19, HBA 4, HBD 2, PSA 86.71, QED 0.28
Compound (SMILES): CCOC(=O)c1cc(CCn2cnc3c2NC=NCC3O)c2c(c1OC)CCCC2
InChIKey: WWHGEROSVPDGMN-UHFFFAOYSA-N
Target: AMP deaminase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01432
Assay: Inhibition of recombinant human E-type adenylate deaminase
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 412.49, ALogP 2.68, HBA 8, HBD 2, PSA 97.97, QED 0.71
Compound (SMILES): CCOC(=O)c1cc(CCn2cnc3c2NC=NCC3O)c2c(c1OC(C)C)CCCC2
InChIKey: OPUDRWIUDPULFE-UHFFFAOYSA-N
Target: AMP deaminase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01432
Assay: Inhibition of recombinant human E-type adenylate deaminase
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 440.54, ALogP 3.46, HBA 8, HBD 2, PSA 97.97, QED 0.64
Compound (SMILES): COC(=O)CC(CCCCc1ccc(NC(=N)N)cc1)c1cccc(C(=N)N)c1
InChIKey: FKTIPOLHKSMAHY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of Coagulation factor X
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 395.51, ALogP 3.34, HBA 4, HBD 5, PSA 138.07, QED 0.18
Compound (SMILES): COc1cccc(-c2c(C(=O)O)c(=O)n(Cc3ccccc3OC)c3c2oc2ccccc23)c1
InChIKey: FSKDOYSRHRVTHZ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to displace [125I]endothelin-1 from endothelin A receptor in rat aorta membranes
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 455.47, ALogP 5.18, HBA 6, HBD 1, PSA 90.9, QED 0.38
Compound (SMILES): COC(=O)CC(CCc1ccc(N)cc1)c1cccc(C(=N)N)c1
InChIKey: HVOVFAYWILWKPI-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of Coagulation factor X
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 325.41, ALogP 2.83, HBA 4, HBD 3, PSA 102.19, QED 0.32
Compound (SMILES): COC(=O)CC(CCc1ccc(C(N)=O)cc1)c1cccc(C(=N)N)c1
InChIKey: RSOOCDJHZHAFLX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of Coagulation factor X
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 353.42, ALogP 2.35, HBA 4, HBD 3, PSA 119.26, QED 0.38
Compound (SMILES): CS(=O)(=O)c1ccc(-c2sc3nc(C(F)(F)F)nn3c2-c2cccc(F)c2)cc1
InChIKey: URVFTJFHMOWIBI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Tested in vitro for the ability to inhibit Prostaglandin G/H synthase 1 in chinese hamster ovary (CHO) cells
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 441.43, ALogP 4.69, HBA 6, HBD 0, PSA 64.33, QED 0.43
Compound (SMILES): CCCCCCCOC(=O)CC(=O)CBr
InChIKey: ABKZNGMXXPZCAS-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibitory concentration against Fatty-acid amide hydrolase (FAAH) at pH 9.0
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 279.17, ALogP 2.85, HBA 3, HBD 0, PSA 43.37, QED 0.28
Compound (SMILES): CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)c1ccc(NC(=O)C(F)(F)F)cc1)C(C)(C)C
InChIKey: DLGLQUCPQJCPRR-CRAIPNDOSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibitory activity against Escherichia coli peptide deformylase (PDF) Nickel containing enzyme
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 473.49, ALogP 3.56, HBA 5, HBD 3, PSA 115.81, QED 0.2
Compound (SMILES): CC(C)NCC(O)CO.O=C(O)C(=O)O
InChIKey: MRTTYHAMDQOINV-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Antagonism of the isoprenaline-induced positive chronotropic effect on the atria of guinea pig
Measurement: Kd = 91201.08 nM (pChEMBL 4.039999961853027)
Descriptors: MW 133.19, ALogP -0.66, HBA 3, HBD 3, PSA 52.49, QED 0.48
Compound (SMILES): COc1ccc(-c2c(C(=O)O)c(=O)n(Cc3cc(OC)ccc3OC)c3c2oc2ccccc23)cc1
InChIKey: SHXQXLJFESTKDP-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to displace [125I]endothelin-1 from endothelin A receptor in rat aorta membranes
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 485.49, ALogP 5.19, HBA 7, HBD 1, PSA 100.13, QED 0.34
Compound (SMILES): CCOC(=O)c1cc2c(c(CCn3cnc4c3NC=NCC4O)c1OC)CCCC2
InChIKey: CDRWHDFUDSLBOV-UHFFFAOYSA-N
Target: AMP deaminase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01432
Assay: Inhibition of recombinant human E-type adenylate deaminase
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 412.49, ALogP 2.68, HBA 8, HBD 2, PSA 97.97, QED 0.71
Compound (SMILES): CCCCc1nnc(SCCO)n1Cc1ccc(NC(=O)c2ccccc2C(=O)O)cc1
InChIKey: YBNPQDJXBUCQRI-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [125I]-Sar1-Ile8-A II at the rabbit aorta angiotensin II receptor, type 1
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 454.55, ALogP 3.7, HBA 7, HBD 3, PSA 117.34, QED 0.38
Compound (SMILES): CCOC(=O)CC(CCc1ccc(C(=N)N)cc1)c1cccc(C(=N)N)c1
InChIKey: ZGOHPVFFWMLVKD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of Coagulation factor X
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 366.47, ALogP 2.92, HBA 4, HBD 4, PSA 126.04, QED 0.31
Compound (SMILES): CS(=O)(=O)c1ccc(-c2c(-c3ccccc3)sc3nc(C(F)(F)F)nn23)cc1
InChIKey: YDDRNICHOGPHSJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Tested in vitro for the ability to inhibit Prostaglandin G/H synthase 1 in chinese hamster ovary (CHO) cells
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 423.44, ALogP 4.55, HBA 6, HBD 0, PSA 64.33, QED 0.49
Compound (SMILES): COc1ccc(-c2c(C(=O)O)c(=O)n(Cc3ccccc3OC)c3c2oc2ccccc23)c(OC)c1
InChIKey: RPKUYMGAJFMAPV-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to displace [125I]endothelin-1 from endothelin A receptor in rat aorta membranes
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 485.49, ALogP 5.19, HBA 7, HBD 1, PSA 100.13, QED 0.34
Compound (SMILES): CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)c1ccc(N)cc1)C(C)(C)C
InChIKey: WJAIMIARAXUMSU-CRAIPNDOSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibitory activity against Escherichia coli peptide deformylase (PDF) Nickel containing enzyme
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 377.49, ALogP 2.64, HBA 5, HBD 3, PSA 112.73, QED 0.19
Compound (SMILES): CC(C)Oc1c(C(=O)O)cc(CCn2cnc3c2NC=NCC3O)c2c1CCCC2
InChIKey: AXOIUKARPMFRSC-UHFFFAOYSA-N
Target: AMP deaminase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01432
Assay: Inhibition of recombinant human E-type adenylate deaminase
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 412.49, ALogP 2.98, HBA 7, HBD 3, PSA 108.97, QED 0.67
Compound (SMILES): COc1ccc(OC)c(-c2c(C(=O)O)c(=O)n(Cc3ccccc3OC)c3c2oc2ccccc23)c1
InChIKey: CJWWJPSCWFVUGP-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to displace [125I]endothelin-1 from endothelin A receptor in rat aorta membranes
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 485.49, ALogP 5.19, HBA 7, HBD 1, PSA 100.13, QED 0.34
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CC(C)CC(C)C1
InChIKey: BUEFUOFMOXJXAR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Binding affinity towards 5-hydroxytryptamine 4 receptor was determined in rat striatal membranes using [3H]GR-113808 as radioligand
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 340.85, ALogP 3.07, HBA 5, HBD 1, PSA 64.79, QED 0.66
Compound (SMILES): CCCCCC[C@H](C)OC(=O)CC(=O)CBr
InChIKey: XYVHUTVZCCRZPW-JTQLQIEISA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibitory concentration against Fatty-acid amide hydrolase (FAAH) at pH 9.0
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 293.2, ALogP 3.24, HBA 3, HBD 0, PSA 43.37, QED 0.28
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1C(C)CCCC1C
InChIKey: JKCFZMQBYCNCOO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Binding affinity towards 5-hydroxytryptamine 4 receptor was determined in rat striatal membranes using [3H]GR-113808 as radioligand
Measurement: Ki = 39.5 nM (pChEMBL 7.400000095367432)
Descriptors: MW 340.85, ALogP 3.35, HBA 5, HBD 1, PSA 64.79, QED 0.66
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCCCC1C
InChIKey: SVXXPPLAFVELIJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Binding affinity towards 5-hydroxytryptamine 4 receptor was determined in rat striatal membranes using [3H]GR-113808 as radioligand
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 326.82, ALogP 2.96, HBA 5, HBD 1, PSA 64.79, QED 0.67
Compound (SMILES): COC(=O)CC(CCc1cccc(C(=N)N)c1)c1cccc(C(=N)N)c1
InChIKey: BJHNYPYYKUGEQS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of Coagulation factor X
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 352.44, ALogP 2.53, HBA 4, HBD 4, PSA 126.04, QED 0.33
Compound (SMILES): Cc1nc2sc(-c3ccc(S(C)(=O)=O)cc3)c(-c3ccccc3)n2n1
InChIKey: DLPBGDZVEDZHMK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Tested in vitro for the ability to inhibit Prostaglandin G/H synthase 1 in chinese hamster ovary (CHO) cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 369.47, ALogP 3.84, HBA 6, HBD 0, PSA 64.33, QED 0.55
Compound (SMILES): COc1ccccc1Cn1c(=O)c(C(=O)O)c(-c2ccc3c(c2)OCO3)c2oc3ccccc3c21
InChIKey: KSNGBGDOXXRLBY-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to displace [125I]endothelin-1 from endothelin A receptor in rat aorta membranes
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 469.45, ALogP 4.9, HBA 7, HBD 1, PSA 100.13, QED 0.39
Compound (SMILES): CCCCc1nnc(SCC(=O)NC)n1Cc1ccc(NC(=O)c2ccccc2C(=O)O)cc1
InChIKey: DDUJLOANTAXFAA-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [125I]-Sar1-Ile8-A II at the rabbit aorta angiotensin II receptor, type 1
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 481.58, ALogP 3.46, HBA 7, HBD 3, PSA 126.21, QED 0.36
Compound (SMILES): N=C(N)c1ccc(CCC(CC(=O)O)c2cccc(C(=N)N)c2)cc1
InChIKey: CZMBCKCIGRXHMR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of Coagulation factor X
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 338.41, ALogP 2.45, HBA 3, HBD 5, PSA 137.04, QED 0.37
Compound (SMILES): CC(C)=NOCC(O)CNC(C)C.O=C(O)/C=C/C(=O)O
InChIKey: SFUYYJBEEVCHBT-WLHGVMLRSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Antagonism of the isoprenaline-induced positive chronotropic effect on the atria of guinea pig
Measurement: Kd = 575.44 nM (pChEMBL 6.239999771118164)
Descriptors: MW 188.27, ALogP 0.76, HBA 4, HBD 2, PSA 53.85, QED 0.48
Compound (SMILES): COc1ccc(C(=O)[C@@H](NC(=O)[C@H](CC2CCCC2)CN(O)C=O)C(C)(C)C)cc1
InChIKey: WGMOBZCFZVTRJE-WIYYLYMNSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibitory activity against Escherichia coli peptide deformylase (PDF) Nickel containing enzyme
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 418.53, ALogP 3.45, HBA 5, HBD 2, PSA 95.94, QED 0.26
Compound (SMILES): COc1ccccc1Cn1c(=O)c(C(=O)O)c(-c2ccccc2OC)c2oc3ccccc3c21
InChIKey: BJKAHBCPRIGDFP-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to displace [125I]endothelin-1 from endothelin A receptor in rat aorta membranes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.47, ALogP 5.18, HBA 6, HBD 1, PSA 90.9, QED 0.38
Compound (SMILES): CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)c1ccc(OC)cc1)C(C)(C)C
InChIKey: JDATXQDDINQWAX-VQIMIIECSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibitory activity against Escherichia coli peptide deformylase (PDF) Nickel containing enzyme
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 392.5, ALogP 3.06, HBA 5, HBD 2, PSA 95.94, QED 0.26
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(C(N)=O)cc3)[nH]c2n(CCC)c1=O
InChIKey: OSNDCSGQAUQGAK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against A1 adenosine receptors of the central nervous system
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 355.4, ALogP 1.47, HBA 6, HBD 2, PSA 115.77, QED 0.7
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(O)cc3O)[nH]c2n(CCC)c1=O
InChIKey: SDUXPKISILVLFB-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity at human Adenosine A2B receptor expressed in HEK293 cells, using [125I]ABOPX as radioligand
Measurement: Ki = 20.7 nM (pChEMBL 7.679999828338623)
Descriptors: MW 344.37, ALogP 1.78, HBA 7, HBD 3, PSA 113.14, QED 0.65
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCCC(C)(C)C1
InChIKey: LLHVKHAZWXZVQJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Binding affinity towards 5-hydroxytryptamine 4 receptor was determined in rat striatal membranes using [3H]GR-113808 as radioligand
Measurement: Ki = 1.72 nM (pChEMBL 8.760000228881836)
Descriptors: MW 340.85, ALogP 3.21, HBA 5, HBD 1, PSA 64.79, QED 0.66