lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1
InChIKey: INVTYAOGFAGBOE-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: HDACs 1, 2, and 3 Enzymatic Inhibitions: HDACs assay was performed according to standard Protocols (Fluorgenic HDACs 1, 2, and 3 assay kit, BPS Bioscience). All of the compounds, with Chidamide and Entinostat as positive control, at doses ranging from 20 μM to 1.28 nM, were mixed with kit buffer and incubated at 37° C. for 1 hour. After 1 h, assay developer was added to the samples and the absorbance was read at fluorogenic wavelength. The relative inhibition to HDACs 1, 2, and 3 activities in each sample was determined. Example 10 Enzyme Inhibition Kinetic of HDAC3 by GNTbm-02 was Determined HDAC3
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 376.42, ALogP 3.34, HBA 5, HBD 3, PSA 106.34, QED 0.57
Compound (SMILES): COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12
InChIKey: OGHNVEJMJSYVRP-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13324
Assay: Binding affinity towards human CRHR2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 406.48, ALogP 3.74, HBA 5, HBD 3, PSA 75.74, QED 0.35
Compound (SMILES): OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIKey: PLDUPXSUYLZYBN-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 437.53, ALogP 4.31, HBA 5, HBD 1, PSA 29.95, QED 0.73
Compound (SMILES): CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
InChIKey: WIKYUJGCLQQFNW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT4 radioligand binding (ligand: [3H] GR-113808)
Measurement: Ki = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 373.95, ALogP 4.58, HBA 4, HBD 0, PSA 9.72, QED 0.78
Compound (SMILES): Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCNC1=O
InChIKey: KJHKTHWMRKYKJE-SUGCFTRWSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Binding affinity towards human CCKAR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 628.81, ALogP 4.33, HBA 5, HBD 4, PSA 120, QED 0.2
Compound (SMILES): COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12
InChIKey: OGHNVEJMJSYVRP-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 28799.8 nM (pChEMBL 4.539999961853027)
Descriptors: MW 406.48, ALogP 3.74, HBA 5, HBD 3, PSA 75.74, QED 0.35
Compound (SMILES): OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIKey: PLDUPXSUYLZYBN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CNR1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 437.53, ALogP 4.31, HBA 5, HBD 1, PSA 29.95, QED 0.73
Compound (SMILES): CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
InChIKey: WIKYUJGCLQQFNW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT6 radioligand binding (ligand: [3H] Lysergic acid diethylamide)
Measurement: IC50 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 373.95, ALogP 4.58, HBA 4, HBD 0, PSA 9.72, QED 0.78
Compound (SMILES): Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCNC1=O
InChIKey: KJHKTHWMRKYKJE-SUGCFTRWSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human EDNRA in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 628.81, ALogP 4.33, HBA 5, HBD 4, PSA 120, QED 0.2
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1
InChIKey: INVTYAOGFAGBOE-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 376.42, ALogP 3.34, HBA 5, HBD 3, PSA 106.34, QED 0.57
Compound (SMILES): COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12
InChIKey: OGHNVEJMJSYVRP-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human MC4R in an in vitro assay with cellular components measured by scintillation proximity assay in vitro assay with cellular components
Measurement: AC50 = 29899.9 nM (pChEMBL 4.519999980926514)
Descriptors: MW 406.48, ALogP 3.74, HBA 5, HBD 3, PSA 75.74, QED 0.35
Compound (SMILES): OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIKey: PLDUPXSUYLZYBN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CNR1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 437.53, ALogP 4.31, HBA 5, HBD 1, PSA 29.95, QED 0.73
Compound (SMILES): CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
InChIKey: WIKYUJGCLQQFNW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT6 radioligand binding (ligand: [3H] Lysergic acid diethylamide)
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 373.95, ALogP 4.58, HBA 4, HBD 0, PSA 9.72, QED 0.78
Compound (SMILES): Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCNC1=O
InChIKey: KJHKTHWMRKYKJE-SUGCFTRWSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity towards human EDNRB in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 628.81, ALogP 4.33, HBA 5, HBD 4, PSA 120, QED 0.2
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1
InChIKey: INVTYAOGFAGBOE-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 376.42, ALogP 3.34, HBA 5, HBD 3, PSA 106.34, QED 0.57
Compound (SMILES): COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12
InChIKey: OGHNVEJMJSYVRP-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.48, ALogP 3.74, HBA 5, HBD 3, PSA 75.74, QED 0.35
Compound (SMILES): OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIKey: PLDUPXSUYLZYBN-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human ADRB2 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 437.53, ALogP 4.31, HBA 5, HBD 1, PSA 29.95, QED 0.73
Compound (SMILES): CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
InChIKey: WIKYUJGCLQQFNW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: DRUGMATRIX: Transporter, Serotonin (5-Hydroxytryptamine) (SERT) radioligand binding (ligand: [3H] Paroxetine)
Measurement: IC50 = 1169 nM (pChEMBL 5.929999828338623)
Descriptors: MW 373.95, ALogP 4.58, HBA 4, HBD 0, PSA 9.72, QED 0.78
Compound (SMILES): Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCNC1=O
InChIKey: KJHKTHWMRKYKJE-SUGCFTRWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease L10I/G48V/I54V/L63P/V82A mutant
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 628.81, ALogP 4.33, HBA 5, HBD 4, PSA 120, QED 0.2
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCC[C@@H]4O)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: YAKWYIQQJJESBB-SXWQXWLMSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: In vitro inhibition of human neutrophil activation via Adenosine A2A receptor.
Measurement: Ki = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 385.81, ALogP -0.58, HBA 10, HBD 5, PSA 145.78, QED 0.44
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](C)Nc1nccs1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIKey: XQVDXVRQBQIPAG-LEFGHKRGSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Inhibitory activity against [125I]-rC5a binding to C5a anaphylatoxin chemotactic receptor in human polymorphonuclear leukocyte (PMNL) membranes
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 1001.2
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CC1=CN(C)CN1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIKey: ONLCQVUREBASQT-FLMSMKGQSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Inhibitory activity against [125I]-rC5a binding to C5a anaphylatoxin chemotactic receptor in human polymorphonuclear leukocyte (PMNL) membranes
Measurement: Ki = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 1000.19
Compound (SMILES): O=C(NC(Cc1c[nH]c2ccccc12)C(=O)NC(CO)Cc1ccccc1)OC1C2CC3CC(C2)CC1C3
InChIKey: KZAXYDRLQGEYNI-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Evaluated for in vitro binding affinity towards cholecystokinin-B (CCK-B) receptor in mouse cerebral cortex using [125I]bolton hunter CCK-26-33 as radioligand; 4.2-8.9
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 515.65, ALogP 4.35, HBA 4, HBD 4, PSA 103.45, QED 0.34
Compound (SMILES): O=C(OC1C2CC3CC(C2)CC1C3)N1CCCC1(Cc1c[nH]c2ccccc12)C(=O)NC(CO)Cc1ccccc1
InChIKey: FFSBTDBRIVLLNZ-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Evaluated for in vitro binding affinity towards cholecystokinin-B (CCK-B) receptor in mouse cerebral cortex using [125I]bolton hunter CCK-26-33 as radioligand; 1790-2700
Measurement: IC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 555.72, ALogP 5.23, HBA 4, HBD 3, PSA 94.66, QED 0.36
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC(CO)Cc1ccccc1
InChIKey: KBKMKYDYLPDZRC-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Evaluated for in vitro binding affinity towards cholecystokinin-B (CCK-B) receptor in mouse cerebral cortex using [125I]bolton hunter CCK-26-33 as radioligand; 365-1590
Measurement: IC50 = 852 nM (pChEMBL 6.070000171661377)
Descriptors: MW 529.68, ALogP 4.74, HBA 4, HBD 4, PSA 103.45, QED 0.32
Compound (SMILES): N=C(N)c1ccc(CNC(=O)Cn2c(-c3cccc(C(F)(F)F)c3)c(Cl)nc(NCCc3ccccc3)c2=O)cc1
InChIKey: GJCLVCLDUDDBBW-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa) was determined
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 583.01, ALogP 4.84, HBA 6, HBD 4, PSA 125.89, QED 0.16
Compound (SMILES): COC(=O)c1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)c(OC)c1
InChIKey: JVYXJDZGFLXPSD-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: In vitro inhibitory activity against human chymase
Measurement: IC50 = 663 nM (pChEMBL 6.179999828338623)
Descriptors: MW 425.92, ALogP 4.46, HBA 6, HBD 1, PSA 81.7, QED 0.61
Compound (SMILES): CC[C@@H](C=O)NC(=O)[C@@H]1C[C@@H](Oc2ccc3ccccc3c2)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C
InChIKey: QGLNDRVAKGTPJX-JKDYAUQYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of HCV (Hepatitis C Virus) NS3-4A protease.
Measurement: Ki = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 630.75, ALogP 2.67, HBA 8, HBD 3, PSA 159.69, QED 0.24
Compound (SMILES): CCCSc1sc(C(=O)OCC)c2c1C(=O)CCC2
InChIKey: LVWYWXLMDBCCKZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Tested for the displacement [3H]PIA from Adenosine A1 receptor in rat brain membrane
Measurement: Ki = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 298.43, ALogP 3.95, HBA 5, HBD 0, PSA 43.37, QED 0.61
Compound (SMILES): CC1CCCC(C)N1CCCCCN1C(=O)C(c2ccc(C(=N)N)cc2)Oc2ccccc21
InChIKey: YPXOVUQIYGTCJX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of coagulation factor Xa.
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 448.61, ALogP 4.87, HBA 4, HBD 2, PSA 82.65, QED 0.34
Compound (SMILES): CCCN1CN(CCC)c2[nH]c(-c3ccc(OCC(=O)NCCN)cc3)nc2C1=O
InChIKey: PGNSFKOREZNFHJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Tested for the displacement [3H]PIA from Adenosine A1 receptor in rat brain membrane
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 414.51, ALogP 1.57, HBA 6, HBD 3, PSA 116.58, QED 0.54
Compound (SMILES): O=C([O-])CCCc1ccc2c(c1)CC(CNS(=O)(=O)c1ccc(Cl)cc1)C2.[Na+]
InChIKey: BLAQEKODPDFOBJ-UHFFFAOYSA-M
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane A2 antagonistic activity on aggregation of rabbit platelets induced by U-46,619 (4 uM)
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 407.92, ALogP 3.44, HBA 3, HBD 2, PSA 83.47, QED 0.7
Compound (SMILES): N=C(N)c1cccc(CNC(=O)Cn2c(-c3ccccc3)cnc(NCCc3ccccc3)c2=O)c1
InChIKey: WIFYBFGHOLZHDA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa) was determined
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 480.57, ALogP 3.17, HBA 6, HBD 4, PSA 125.89, QED 0.2
Compound (SMILES): O=C([O-])Cc1ccc2c(c1)CC(CCCCNS(=O)(=O)c1ccc(Cl)cc1)C2.[Na+]
InChIKey: FXWBFQZJJDNYGH-UHFFFAOYSA-M
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane A2 antagonistic activity on aggregation of rabbit platelets induced by U-46,619 (4 uM)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.95, ALogP 3.83, HBA 3, HBD 2, PSA 83.47, QED 0.6
Compound (SMILES): O=C(Cn1c(-c2ccccc2)c(Cl)nc(NCCc2ccccc2)c1=O)NCCc1ccncc1
InChIKey: YIZGNJAYWSDNGF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa) was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 487.99, ALogP 3.97, HBA 6, HBD 2, PSA 88.91, QED 0.35
Compound (SMILES): O=C([O-])Cc1ccc2c(c1)CC(CNS(=O)(=O)c1ccccc1)C2.[Na+]
InChIKey: XRKATELIPXEIIB-UHFFFAOYSA-M
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane A2 antagonistic activity on aggregation of rabbit platelets induced by U-46,619 (4 uM)
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 345.42, ALogP 2.01, HBA 3, HBD 2, PSA 83.47, QED 0.84
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(NCCN4CCCCC4)nc32)[C@H](O)[C@@H]1O.O=C(O)C(F)(F)F
InChIKey: UJWKNVLIHTYYDV-YLGWJBDOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: In vitro inhibition of human neutrophil activation via Adenosine A2A receptor.
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 614.75, ALogP 2.72, HBA 11, HBD 5, PSA 149.69, QED 0.16
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NCc4cccc5ccccc45)nc(NC4CCCCC4)nc32)[C@H](O)[C@@H]1O
InChIKey: YROOXPJQTAXOQW-HUBRGWSESA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Agonistic activity against Adenosine A2A receptor on rat striatal membranes
Measurement: Ki = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 504.59, ALogP 2.95, HBA 10, HBD 5, PSA 137.58, QED 0.26
Compound (SMILES): Cc1nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)CCCc4ccccc4)c3Cl)cccn2c1Br
InChIKey: TYQARXWSHFLONS-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Concentration required to inhibit specific binding of [3H]BK at 0.06 nM to Bradykinin receptor B2 in guinea pig ileum membrane preparations by 50%.
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 618.36, ALogP 6.39, HBA 5, HBD 1, PSA 75.94, QED 0.22
Compound (SMILES): COc1c(C(=O)O)n(Cc2ccc(Cl)c(Cl)c2)c2ccccc12
InChIKey: OCZPDPRRYHMYGX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of human C-C chemokine receptor type 2
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 350.2, ALogP 4.7, HBA 3, HBD 1, PSA 51.46, QED 0.74
Compound (SMILES): O=C(O)c1cc2cccc(Cl)c2n1Cc1ccc(Cl)c(Cl)c1
InChIKey: FWUBYIZVKVARPD-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of human C-C chemokine receptor type 2
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 354.62, ALogP 5.35, HBA 2, HBD 1, PSA 42.23, QED 0.69
Compound (SMILES): CCc1ccccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C
InChIKey: NRKKZJALIFDZIJ-IRLDBZIGSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibition of human erythrocyte acetylcholinesterase.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 365.48, ALogP 4.23, HBA 4, HBD 1, PSA 44.81, QED 0.88
Compound (SMILES): CCCc1cn(Cc2ccc(C(=O)NS(=O)(=O)c3ccccc3C)cc2OC)c2cc(C(=O)NCC(CC)CC)ccc12
InChIKey: MPVOTVOKVOSFAL-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity against leukotriene receptor (LTD4) from guinea pig lung parenchymal membranes using [3H]LTD4 as radio ligand
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 603.79, ALogP 6.24, HBA 6, HBD 2, PSA 106.5, QED 0.19
Compound (SMILES): COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(C(=O)NCCc3ccccc3)cc12
InChIKey: RWEGDXKLFXEPAN-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity to the leukotriene receptor (LTD4) from guinea pig lung parenchymal membranes assayed using [3H]LTD4 as radioligand
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 595.72, ALogP 5.18, HBA 6, HBD 2, PSA 106.5, QED 0.23
Compound (SMILES): O=C(NS(=O)(=O)c1ccccc1)c1cc2ccccc2n1Cc1ccc(Cl)c(Cl)c1
InChIKey: YIGWFXXIGRKFDH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of human C-C chemokine receptor type 2
Measurement: IC50 = 4780 nM (pChEMBL 5.320000171661377)
Descriptors: MW 459.35, ALogP 5.12, HBA 4, HBD 1, PSA 68.17, QED 0.45
Compound (SMILES): CC1=CC(=O)N(Nc2nc(C(F)(F)F)nc3ccccc23)C1=O
InChIKey: MBAVJJKWSNUONF-UHFFFAOYSA-N
Target: Exportin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14980
Assay: Inhibition of XPO1 in human Jurkat cells assessed as suppression of IL-2 expression incubated for 6 hrs by Bright-Glo Luciferase based microplate reader analysis
Measurement: EC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 322.25, ALogP 2.29, HBA 5, HBD 1, PSA 75.19, QED 0.86
Compound (SMILES): Cc1cccc(-c2c(Cl)nc(NCCc3ccccc3)c(=O)n2CC(=O)NCc2ccc(C(=N)N)cc2)c1
InChIKey: NBZQAEPMICNABH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa) was determined
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 529.04, ALogP 4.13, HBA 6, HBD 4, PSA 125.89, QED 0.18
Compound (SMILES): Cc1ccccc1-c1c(Cl)nc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc(C(=N)N)cc1
InChIKey: RHBRGFIBTGXEJF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa) was determined
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 529.04, ALogP 4.13, HBA 6, HBD 4, PSA 125.89, QED 0.18
Compound (SMILES): N=C(N)c1ccc(CNC(=O)Cn2c(-c3ccc(C(F)(F)F)cc3)c(Cl)nc(NCCc3ccccc3)c2=O)cc1
InChIKey: NTQURCGMHJHPON-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa) was determined
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 583.01, ALogP 4.84, HBA 6, HBD 4, PSA 125.89, QED 0.16
Compound (SMILES): N=C(N)c1ccc(CNC(=O)Cn2c(-c3ccccc3)c(Cl)nc(NCCc3ccccc3Cl)c2=O)cc1
InChIKey: MAOAARIQBMMVDV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa) was determined
Measurement: IC50 < 40 nM (pChEMBL 7.3979997634887695)
Descriptors: MW 549.46, ALogP 4.47, HBA 6, HBD 4, PSA 125.89, QED 0.17
Compound (SMILES): COCC(=O)Nc1cccc(NC(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccn4c(Br)c(C)nc34)c2Cl)c1
InChIKey: NTYHKHRMCQIHCL-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Concentration required to inhibit specific binding of [3H]BK at 0.06 nM to Bradykinin receptor B2 in guinea pig ileum membrane preparations by 50%.
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 678.37, ALogP 5.66, HBA 7, HBD 3, PSA 126.3, QED 0.2
Compound (SMILES): NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)C2Cc3ccccc32)CC1
InChIKey: HEVISBCEDIZFQI-FAQOJWHQSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin-catalyzed hydrolysis of a standard substrate
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 355.48, ALogP 1.95, HBA 3, HBD 2, PSA 75.43, QED 0.87
Compound (SMILES): NC(=O)/C=C1\CCc2c(F)cc(F)cc21
InChIKey: AQTRJSKRZHDGEX-ZZXKWVIFSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibitory concentration against Monoamine oxidase A (MAO-A)
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 209.19, ALogP 1.78, HBA 1, HBD 1, PSA 43.09, QED 0.7
Compound (SMILES): Clc1ccc(Cn2c(-c3nn[nH]n3)cc3ccccc32)cc1Cl
InChIKey: XLDIGLBSLBGYAL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of human C-C chemokine receptor type 2
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 344.21, ALogP 4.18, HBA 4, HBD 1, PSA 59.39, QED 0.61
Compound (SMILES): O=C(NS(=O)(=O)C(F)(F)F)c1cc2ccccc2n1Cc1ccc(Cl)c(Cl)c1
InChIKey: LWTMBEWTIXNCCX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of human C-C chemokine receptor type 2
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 451.25, ALogP 4.58, HBA 4, HBD 1, PSA 68.17, QED 0.63
Compound (SMILES): CCCc1cn(Cc2ccc(C(=O)O)cc2OC)c2cc(C(=O)NCC(C)C)ccc12
InChIKey: UXARRKPXQFQNGJ-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity against leukotriene receptor (LTD4) from guinea pig lung parenchymal membranes using [3H]LTD4 as radio ligand
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 422.53, ALogP 4.73, HBA 4, HBD 2, PSA 80.56, QED 0.52
Compound (SMILES): O=C(O)c1cc2n(n1)C(C(=O)O)Nc1cc(Cl)c(Cl)cc1-2
InChIKey: REFAWYPDVQAHKG-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding selectivity towards N-methyl-D-aspartate glutamate receptor 1 was determined by using [3H]- glycine/NMDA
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 328.11, ALogP 2.56, HBA 5, HBD 3, PSA 104.45, QED 0.78
Compound (SMILES): CC1CCCC(C)N1CCCCCN1C(=O)C(c2ccc(C(=N)NO)cc2)Oc2ccccc21
InChIKey: KXHZDNSGEHMLAL-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of coagulation factor Xa.
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 464.61, ALogP 4.89, HBA 5, HBD 3, PSA 88.89, QED 0.22
Compound (SMILES): CCCC(=O)Nc1ccc(-c2cc3n(Cc4ccccc4F)cc(C(=O)NC4CCCCC4)c(=O)n3c2CN(C)CCc2ccccn2)cc1
InChIKey: DLRXDIPMXJSRQO-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity to human gonadotropin-releasing hormone (hGnRH) receptor expressed in HEK293 cells using des-Gly10[125I-Tyr,5DLeu,6NMeLeu,7Pro9-NEt]GnRH radioligand
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 676.84, ALogP 6.83, HBA 7, HBD 2, PSA 100.74, QED 0.14
Compound (SMILES): CCCCNC(=O)c1cn(Cc2ccccc2F)c2cc(-c3ccc(NC(=O)CCC)cc3)c(CN(C)CCc3ccccn3)n2c1=O
InChIKey: JWRZHINGGASFEC-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity to human gonadotropin-releasing hormone (hGnRH) receptor expressed in HEK293 cells using des-Gly10[125I-Tyr,5DLeu,6NMeLeu,7Pro9-NEt]GnRH radioligand
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 650.8, ALogP 6.29, HBA 7, HBD 2, PSA 100.74, QED 0.13
Compound (SMILES): CC1CCCC(C)N1CCCCCN1C(=O)C(c2ccc(C(=N)S)cc2)Oc2ccccc21
InChIKey: SDOFBTJUFAJAEL-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of coagulation factor Xa.
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 465.66, ALogP 5.84, HBA 4, HBD 2, PSA 56.63, QED 0.22
Compound (SMILES): Cc1cnc2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(N5CCCC5=O)cc4)c3Cl)c2n1
InChIKey: ZPHVGSMDDQJJLW-XNTDXEJSSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Concentration required to inhibit specific binding of [ 3H]BK (0.06 nM) to Bradykinin receptor B2 in guinea pig ileum membrane preparations by 50%.
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 618.52, ALogP 5.74, HBA 6, HBD 1, PSA 104.73, QED 0.24
Compound (SMILES): CC(C)N(C)c1nc(Cl)c(-c2ccccc2)n(CC(=O)NCc2ccc(C(=N)N)cc2)c1=O
InChIKey: QQECRYRPSMHCPW-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa) was determined
Measurement: IC50 = 19900 nM (pChEMBL 4.699999809265137)
Descriptors: MW 466.97, ALogP 3.01, HBA 6, HBD 3, PSA 117.1, QED 0.35
Compound (SMILES): CCCC(=O)NCC1Cc2cccc3ccc(OC)c1c23
InChIKey: UKUFESJWXYHERJ-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity for human melatonin receptor type 1A, expressed in HEK293 cells (2-[125I]iodomelatonin is used as radioligand)
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 283.37, ALogP 3.4, HBA 2, HBD 1, PSA 38.33, QED 0.91
Compound (SMILES): N=C(N)c1ccc(CNC(=O)Cn2c(-c3ccccc3)c(Cl)nc(NCCc3ccc(Cl)cc3)c2=O)cc1
InChIKey: UOBNDUHIJFVGQQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa) was determined
Measurement: IC50 < 40 nM (pChEMBL 7.3979997634887695)
Descriptors: MW 549.46, ALogP 4.47, HBA 6, HBD 4, PSA 125.89, QED 0.17
Compound (SMILES): N=C(N)c1ccc(CNC(=O)Cn2c(-c3ccccc3)c(Cl)nc(NCCc3cccc(C(F)(F)F)c3)c2=O)cc1
InChIKey: AGQOKAHUXPGEBH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa) was determined
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 583.01, ALogP 4.84, HBA 6, HBD 4, PSA 125.89, QED 0.16
Compound (SMILES): O=C(O)c1cc2ccccc2n1C(=O)c1ccc(Cl)c(Cl)c1
InChIKey: KLTRLRRDRBLTSB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of human C-C chemokine receptor type 2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 334.16, ALogP 4.33, HBA 3, HBD 1, PSA 59.3, QED 0.76
Compound (SMILES): O=C(O)c1cc2ccccc2n1S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: BFUXDIIDQFAZIG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of human C-C chemokine receptor type 2
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 370.21, ALogP 3.88, HBA 4, HBD 1, PSA 76.37, QED 0.76
Compound (SMILES): O=C(O)c1cc2n(n1)C(C(=O)O)Nc1cc(Cl)c([N+](=O)[O-])cc1-2
InChIKey: YPDBDXKMDHIBJN-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding selectivity towards N-methyl-D-aspartate glutamate receptor 1 was determined by using [3H]- glycine/NMDA
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 338.66, ALogP 1.82, HBA 7, HBD 3, PSA 147.59, QED 0.57
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)NCCNC1(c2cc3ccccc3s2)CCCCC1
InChIKey: IMOFPVTXJUGLJF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Tested for radioligand [3H]cocaine displacement from dopamine transporter in rat forebrain
Measurement: IC50 = 1476 nM (pChEMBL 5.829999923706055)
Descriptors: MW 461.46, ALogP 6.32, HBA 3, HBD 2, PSA 41.13, QED 0.4
Compound (SMILES): O=C(Nc1ccccc1C(=O)O)c1ccc(Oc2ccccc2)cc1
InChIKey: JGJOCGGZCJCKRX-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) assessed by ligand binding ability incubated for 3 hrs in absence of light measured by TR-FRET Coactivator assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 333.34, ALogP 4.43, HBA 3, HBD 2, PSA 75.63, QED 0.72
Compound (SMILES): Cc1cnc2cccc(OCc3c(C)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(=O)N(C)C)cc4)c3C)c2n1
InChIKey: LJFLJRTZNKPNKB-GHRIWEEISA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Concentration required to inhibit specific binding of [ 3H]BK (0.06 nM) to Bradykinin receptor B2 in guinea pig ileum membrane preparations by 50%.
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 565.67, ALogP 4.63, HBA 6, HBD 1, PSA 104.73, QED 0.3
Compound (SMILES): COc1ccc(C2Oc3ccccc3N(CCCCCN3C(C)CCCC3C)C2=O)cc1
InChIKey: IIVFKZRYVBKPLV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of coagulation factor Xa.
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 436.6, ALogP 5.6, HBA 4, HBD 0, PSA 42.01, QED 0.51
Compound (SMILES): CCOC(=O)c1nc2c(O)nc3cc(Cl)c(-n4ccc[n+]4C=O)cc3n2n1
InChIKey: PHHBGFZDTRMLAI-UHFFFAOYSA-O
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding selectivity towards N-methyl-D-aspartate glutamate receptor 1 was determined by using [3H]- glycine/NMDA
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 387.76, ALogP 0.93, HBA 9, HBD 1, PSA 115.49, QED 0.31
Compound (SMILES): COc1cccc(-c2c(Cl)nc(NCCc3ccccc3)c(=O)n2CC(=O)NCc2ccc(C(=N)N)cc2)c1
InChIKey: OHMBRLIRZBKSFP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa) was determined
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 545.04, ALogP 3.83, HBA 7, HBD 4, PSA 135.12, QED 0.17
Compound (SMILES): COc1ccccc1-c1c(Cl)nc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc(C(=N)N)cc1
InChIKey: GRYRKUFFQZXKQT-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa) was determined
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 545.04, ALogP 3.83, HBA 7, HBD 4, PSA 135.12, QED 0.17
Compound (SMILES): Cc1ccc(-c2c(Cl)nc(NCCc3ccccc3)c(=O)n2CC(=O)NCc2ccc(C(=N)N)cc2)cc1
InChIKey: PPYTVFCENIOFOW-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa) was determined
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 529.04, ALogP 4.13, HBA 6, HBD 4, PSA 125.89, QED 0.18
Compound (SMILES): Cc1c(S(=O)(=O)Nc2ccc(C(=O)NCC(=O)O)cc2S(C)(=O)=O)sc2ccc(F)cc12
InChIKey: NGSKAGQGUIPLFV-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: In vitro inhibitory activity against human chymase
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 500.55, ALogP 2.37, HBA 7, HBD 3, PSA 146.71, QED 0.45
Compound (SMILES): CCCCCC(C)CNC(=O)c1ccc2c(c1)c(Cc1ccc(C(=O)NS(=O)(=O)c3ccccc3C)cc1OC)cn2C
InChIKey: MAPBOOYEHFSLRM-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity to the leukotriene receptor (LTD4) from guinea pig lung parenchymal membranes assayed using [3H]LTD4 as radioligand
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 603.78, ALogP 6.15, HBA 6, HBD 2, PSA 106.5, QED 0.18
Compound (SMILES): O=C[n+]1cccn1-c1cc2c(cc1Cl)nc(O)c1nc(C(=O)O)nn12
InChIKey: PVELSYSVHAAJBJ-UHFFFAOYSA-O
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding selectivity towards N-methyl-D-aspartate glutamate receptor 1 was determined by using [3H]- glycine/NMDA
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 359.71, ALogP 0.45, HBA 8, HBD 2, PSA 126.49, QED 0.4
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccn4c(Br)c(C)nc34)c2Cl)c1
InChIKey: WPTPTGUJNMOSCY-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Concentration required to inhibit specific binding of [3H]BK at 0.06 nM to Bradykinin receptor B2 in guinea pig ileum membrane preparations by 50%.
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 663.36, ALogP 6.25, HBA 7, HBD 2, PSA 114.27, QED 0.2
Compound (SMILES): Cc1nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)Nc4cccc(C(=O)O)c4)c3Cl)cccn2c1Br
InChIKey: IQUVJGNYIACOPA-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Concentration required to inhibit specific binding of [3H]BK at 0.06 nM to Bradykinin receptor B2 in guinea pig ileum membrane preparations by 50%.
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 635.3, ALogP 5.77, HBA 6, HBD 3, PSA 125.27, QED 0.23
Compound (SMILES): N=C(N)c1ccc(CNC(=O)Cn2c(-c3ccccc3)c(Cl)nc(N3CCCC3)c2=O)cc1
InChIKey: AUNNCOHIIPLPMX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa) was determined
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 464.96, ALogP 2.76, HBA 6, HBD 3, PSA 117.1, QED 0.37
Compound (SMILES): N=C(N)c1ccc(CNC(=O)Cn2c(-c3ccccc3C(F)(F)F)c(Cl)nc(NCCc3ccccc3)c2=O)cc1
InChIKey: JTRUCSDZHYRYIL-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa) was determined
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 583.01, ALogP 4.84, HBA 6, HBD 4, PSA 125.89, QED 0.16
Compound (SMILES): N=C(N)c1ccc(CNC(=O)Cn2c(-c3ccc(F)cc3)c(Cl)nc(NCCc3ccccc3)c2=O)cc1
InChIKey: QNOYEOSGZKTHNO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa) was determined
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 533.01, ALogP 3.96, HBA 6, HBD 4, PSA 125.89, QED 0.18
Compound (SMILES): CC(C)(O)C1SCN(CCCCN2CCN(c3csc4cc(F)ccc34)CC2)C1=O
InChIKey: QYJJLSBKUVWTLC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 was determined in rat striatum using [3H]- spiperone as radioligand
Measurement: IC50 = 453 nM (pChEMBL 6.340000152587891)
Descriptors: MW 451.63, ALogP 3.62, HBA 6, HBD 1, PSA 47.02, QED 0.65
Compound (SMILES): O=C(O)c1cccc(Cn2c(C(=O)O)cc3cc(Cl)ccc32)c1
InChIKey: GPDPELWJBPYYQY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of human C-C chemokine receptor type 2
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 329.74, ALogP 3.74, HBA 3, HBD 2, PSA 79.53, QED 0.76
Compound (SMILES): NCC(=O)NC1(c2cc3ccccc3s2)CCCCC1
InChIKey: DWIFSQFRCNVIJJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Tested for radioligand [3H]cocaine displacement from dopamine transporter in rat forebrain
Measurement: IC50 = 841 nM (pChEMBL 6.079999923706055)
Descriptors: MW 288.42, ALogP 3.14, HBA 3, HBD 2, PSA 55.12, QED 0.91
Compound (SMILES): Clc1ccc(CCNCCNC2(c3cc4ccccc4s3)CCCCC2)cc1Cl
InChIKey: OJSYGXWHGGTEPQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Tested for radioligand [3H]cocaine displacement from dopamine transporter in rat forebrain
Measurement: IC50 = 713 nM (pChEMBL 6.150000095367432)
Descriptors: MW 447.48, ALogP 6.79, HBA 3, HBD 2, PSA 24.06, QED 0.37
Compound (SMILES): Clc1ccc(CCNC2(c3cc4ccccc4s3)CCCCC2)cc1Cl
InChIKey: OLHQDWZRRMDGQZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Tested for radioligand [3H]cocaine displacement from dopamine transporter in rat forebrain
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 404.41, ALogP 7.2, HBA 2, HBD 1, PSA 12.03, QED 0.47
Compound (SMILES): Nc1nc(Oc2cccs2)c2[nH]cnc2n1
InChIKey: UWAZXKHIDSIRNU-UHFFFAOYSA-N
Target: Methylated-DNA--protein-cysteine methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P16455
Assay: Inhibition of AGT activity to 50% of control rate in HT-29 cell extract
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 233.26, ALogP 1.79, HBA 6, HBD 2, PSA 89.71, QED 0.7
Compound (SMILES): COC(=O)c1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)c(S(C)(=O)=O)c1
InChIKey: NYWZIWQEQFOYGG-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: In vitro inhibitory activity against human chymase
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 473.98, ALogP 3.85, HBA 7, HBD 1, PSA 106.61, QED 0.56
Compound (SMILES): Cc1c(S(=O)(=O)Nc2ccc(C(=O)O)cc2S(C)(=O)=O)sc2ccc(F)cc12
InChIKey: DGOMUEVSEJYCAW-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: In vitro inhibitory activity against human chymase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 443.5, ALogP 3.25, HBA 6, HBD 2, PSA 117.61, QED 0.63
Compound (SMILES): C=CCNc1nc(Cl)c(-c2ccccc2)n(CC(=O)NCc2ccc(C(=N)N)cc2)c1=O
InChIKey: FLPOCFKBCRVGPY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa) was determined
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 450.93, ALogP 2.76, HBA 6, HBD 4, PSA 125.89, QED 0.23
Compound (SMILES): Cc1c(S(=O)(=O)Nc2ccc(C(N)=O)cc2S(C)(=O)=O)sc2ccc(F)cc12
InChIKey: ZTXDRKWUNUPNLZ-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: In vitro inhibitory activity against human chymase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 442.52, ALogP 2.65, HBA 6, HBD 2, PSA 123.4, QED 0.63
Compound (SMILES): Cc1c(S(=O)(=O)Nc2ccc(C(=O)NC(CO)C(=O)O)cc2S(C)(=O)=O)sc2ccc(F)cc12
InChIKey: PYEWIIFSMDMABL-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: In vitro inhibitory activity against human chymase
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 530.58, ALogP 1.73, HBA 8, HBD 4, PSA 166.94, QED 0.34
Compound (SMILES): O=C(O)CCCCO/N=C(/c1ccccc1)c1cccnn1
InChIKey: OOVIRZPRGTZZNQ-MNDPQUGUSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: TXA2 receptor antagonism, measured by the displacement of [3H]SQ29,548 from the PGH-2/TXA-2 receptor on human platelets
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 299.33, ALogP 2.5, HBA 5, HBD 1, PSA 84.67, QED 0.46
Compound (SMILES): O=C(O)CCCCO/N=C(\c1ccccc1)c1cccnn1
InChIKey: OOVIRZPRGTZZNQ-KNTRCKAVSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: TXA2 synthetase inhibition measured by the inhibition of TXB2 formation by human gel-filtered platelets incubated with [14C]arachidonic acid
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 299.33, ALogP 2.5, HBA 5, HBD 1, PSA 84.67, QED 0.46
Compound (SMILES): CCC(CC)OC(=O)c1cn(Cc2ccccc2F)c2cc(-c3ccc(NC(C)=O)cc3)c(CN(C)Cc3ccccc3)n2c1=O
InChIKey: ZSYJZAJZWKGBSG-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity to human gonadotropin-releasing hormone (hGnRH) receptor expressed in HEK293 cells using des-Gly10[125I-Tyr,5DLeu,6NMeLeu,7Pro9-NEt]GnRH radioligand
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 622.74, ALogP 6.89, HBA 7, HBD 1, PSA 85.05, QED 0.15
Compound (SMILES): CCC(CC)OC(=O)c1cn(Cc2ccccc2F)c2cc(-c3ccc(N)cc3)c(CN(C)Cc3ccccc3)n2c1=O
InChIKey: VJPLLPRJJWJKBP-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity to human gonadotropin-releasing hormone (hGnRH) receptor expressed in HEK293 cells using des-Gly10[125I-Tyr,5DLeu,6NMeLeu,7Pro9-NEt]GnRH radioligand
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 580.7, ALogP 6.52, HBA 7, HBD 1, PSA 81.97, QED 0.14
Compound (SMILES): CCC(CC)OC(=O)c1cn(Cc2ccccc2F)c2cc(-c3ccc(OC)cc3)c(CN(C)CCc3ccccn3)n2c1=O
InChIKey: QQTGURBPGZKXMQ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity to human gonadotropin-releasing hormone (hGnRH) receptor expressed in HEK293 cells using des-Gly10[125I-Tyr,5DLeu,6NMeLeu,7Pro9-NEt]GnRH radioligand
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 610.73, ALogP 6.38, HBA 8, HBD 0, PSA 78.07, QED 0.14
Compound (SMILES): CCC(CC)OC(=O)c1cn(Cc2ccccc2F)c2cc(-c3ccc(OC)cc3)c(CN(C)Cc3ccccc3)n2c1=O
InChIKey: QNFZINQSZYSEGF-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity to human gonadotropin-releasing hormone (hGnRH) receptor expressed in HEK293 cells using des-Gly10[125I-Tyr,5DLeu,6NMeLeu,7Pro9-NEt]GnRH radioligand
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 595.72, ALogP 6.94, HBA 7, HBD 0, PSA 65.18, QED 0.15
Compound (SMILES): Cc1cnc2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(=O)N(C)C)cc4)c3Cl)c2n1
InChIKey: QXVMVVIBHUVCSR-XNTDXEJSSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Concentration required to inhibit specific binding of [ 3H]BK (0.06 nM) to Bradykinin receptor B2 in guinea pig ileum membrane preparations by 50%.
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 606.51, ALogP 5.32, HBA 6, HBD 1, PSA 104.73, QED 0.26
Compound (SMILES): O=C([O-])Cc1ccc2c(c1)CC(CNS(=O)(=O)c1ccc(Cl)cc1)C2.[Na+]
InChIKey: UEPBEZPJELQKJV-UHFFFAOYSA-M
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane A2 antagonistic activity on aggregation of rabbit platelets induced by U-46,619 (4 uM)
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 379.87, ALogP 2.66, HBA 3, HBD 2, PSA 83.47, QED 0.81
Compound (SMILES): Cc1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(C)[C@@H]2N3C)cc1
InChIKey: HSSFUESYZZQIIN-CTNGQTDRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibition of human erythrocyte acetylcholinesterase.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 351.45, ALogP 3.98, HBA 4, HBD 1, PSA 44.81, QED 0.89
Compound (SMILES): O=C(/C=C\N(O)CCc1ccccc1)c1ccc(F)cc1
InChIKey: KIAVJOXMWVVZJL-QBFSEMIESA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cell line.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 285.32, ALogP 3.46, HBA 3, HBD 1, PSA 40.54, QED 0.5
Compound (SMILES): O=C1N(CCCCN2CCN(c3csc4ccccc34)CC2)CSC12CCCCC2
InChIKey: BQVJCBCVOOWLFV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 was determined in rat striatum using [3H]- spiperone as radioligand
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 443.68, ALogP 5.04, HBA 5, HBD 0, PSA 26.79, QED 0.58
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1
InChIKey: RIJJQSBEJRHVSU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity at human cloned dopamine receptor D2 (long) stably expressed in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 447.97, ALogP 5.38, HBA 3, HBD 1, PSA 56.41, QED 0.39
Compound (SMILES): Cc1ccc2c(c1)C(=O)N(CCCCCN1CC=C(c3c[nH]c4ccc(F)cc34)CC1)C2=O
InChIKey: QDSYGDXQPACKLI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity at human cloned dopamine receptor D2 (long) stably expressed in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 445.54, ALogP 5.17, HBA 3, HBD 1, PSA 56.41, QED 0.4
Compound (SMILES): Cc1c(S(=O)(=O)Nc2ccc(C=O)cc2S(C)(=O)=O)sc2ccc(F)cc12
InChIKey: IEDZVQZMBKBDGW-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: In vitro inhibitory activity against human chymase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 427.5, ALogP 3.37, HBA 6, HBD 1, PSA 97.38, QED 0.63
Compound (SMILES): Cc1cccc2c1C(=O)N(CCCCCN1CC=C(c3c[nH]c4ccc(F)cc34)CC1)C2=O
InChIKey: YPVDZKHCFQJIDP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity at human cloned dopamine receptor D2 (long) stably expressed in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 445.54, ALogP 5.17, HBA 3, HBD 1, PSA 56.41, QED 0.4
Compound (SMILES): c1ccc2sc(C3(NCC4CCC4)CCCCC3)cc2c1
InChIKey: CEBKPTHIAVHSLE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Tested for radioligand [3H]cocaine displacement from dopamine transporter in rat forebrain
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 299.48, ALogP 5.45, HBA 2, HBD 1, PSA 12.03, QED 0.79
Compound (SMILES): c1ccc2sc(C3(NCC4CC4)CCCCC3)cc2c1
InChIKey: QQXJAODHKUTUKQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Tested for radioligand [3H]cocaine displacement from dopamine transporter in rat forebrain
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 285.46, ALogP 5.06, HBA 2, HBD 1, PSA 12.03, QED 0.83
Compound (SMILES): CCCNc1nc(Cl)c(-c2ccccc2)n(CC(=O)NCc2ccc(C(=N)N)cc2)c1=O
InChIKey: HUZSASNZHWWBHE-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa) was determined
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 452.95, ALogP 2.99, HBA 6, HBD 4, PSA 125.89, QED 0.29