lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: DDROKKYSSQPXQO-FWEHEUNISA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity against cholecystokinin type B receptor on guinea pig cortex.
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 696.83, ALogP 2.01, HBA 8, HBD 7, PSA 221.81, QED 0.11
Compound (SMILES): Fc1cc(F)cc(C#CCSc2nsnc2C23CN4CC2C3C4)c1
InChIKey: PWWRRPYBOJIFFS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Inhibition of [3H]- Oxo-M binding at Muscarinic acetylcholine receptor M2 in rat brain membranes.
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 361.44, ALogP 2.77, HBA 5, HBD 0, PSA 29.02, QED 0.62
Compound (SMILES): COc1ccc2nc3c(c(C)nn3[C@H]3CN(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)C[C@@H](CO)O3)c(Cl)c2c1
InChIKey: WPOZWGIQCBBWTI-OXJNMPFZSA-N
Target: GTPase HRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01112
Assay: Inhibition of nucleotide exchange process of oncogenic Ras in vitro
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 547.98, ALogP 3.04, HBA 10, HBD 1, PSA 149.92, QED 0.28
Compound (SMILES): COc1ccc(F)cc1-c1cccn(C(CN2CCCC2)c2ccccc2)c1=O
InChIKey: YMQYXUZWOQEIQD-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards kappa opioid receptor by the displacement of [125I]-(D-Pro10)-Dynorphin A
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 392.47, ALogP 4.35, HBA 4, HBD 0, PSA 34.47, QED 0.63
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc(CC)c2C(C)=O)c(C)c1
InChIKey: JNJFXWKWXSREQA-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Displacement of [125I]- Ang II from angiotensin II AT2 receptor in rat adrenal cortical microsomes
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 539.7, ALogP 5.84, HBA 7, HBD 1, PSA 107.36, QED 0.23
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](CC(C)C)NC(=O)c2cc3ccccc3[nH]2)cc1
InChIKey: SRYPGDMXSHZMAX-NRFANRHFSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against recombinant human cathepsin K activity using fluorescence assay
Measurement: IC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 422.53, ALogP 3.55, HBA 4, HBD 4, PSA 95.25, QED 0.38
Compound (SMILES): O=C1CCc2ccccc2N1C1CCN(Cc2ccccc2)CC1
InChIKey: ZYIICKSWQGLDBO-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Ability to displace [3H]- Arginine Vasopressin (AVP) from its specific binding sites in rat liver (V1 receptor)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 320.44, ALogP 3.63, HBA 2, HBD 0, PSA 23.55, QED 0.86
Compound (SMILES): O=C(CCc1cccc(O)c1)N[C@@H](Cc1ccccc1)C(=O)CCl
InChIKey: QHVYHCDWMCLHQB-KRWDZBQOSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human serine protease chymase
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 345.83, ALogP 2.86, HBA 3, HBD 2, PSA 66.4, QED 0.72
Compound (SMILES): CCOc1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1
InChIKey: VNILDMRWMFJETB-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Ability to displace [3H]- Arginine Vasopressin (AVP) from its specific binding sites in rat liver (V1 receptor)
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 378.47, ALogP 3.67, HBA 3, HBD 0, PSA 49.85, QED 0.82
Compound (SMILES): O=C(CCc1cccc(C(F)(F)F)c1)N[C@@H](Cc1ccccc1)C(=O)CCl
InChIKey: ZTODQCQSAAIXEK-KRWDZBQOSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human serine protease chymase
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 397.82, ALogP 4.17, HBA 2, HBD 1, PSA 46.17, QED 0.68
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)CCl)cc1
InChIKey: MQUQNUAYKLCRME-INIZCTEOSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human serine protease chymase
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 351.86, ALogP 2.69, HBA 3, HBD 1, PSA 63.24, QED 0.78
Compound (SMILES): Cc1ccc2c(NCc3ccccc3)c3c(nc2c1)CCCC3
InChIKey: XJLXDYCGXFZHLY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against human erythrocyte acetylcholinesterase
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 302.42, ALogP 5.03, HBA 2, HBD 1, PSA 24.92, QED 0.73
Compound (SMILES): COc1ccc2nc3c(c(C)nn3[C@H]3CN(Sc4ccccc4[N+](=O)[O-])C[C@@H](CO)O3)c(Cl)c2c1
InChIKey: WXWCUWNSDGKFFF-MGPUTAFESA-N
Target: GTPase HRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01112
Assay: Inhibition of nucleotide exchange process of oncogenic Ras in vitro
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 515.98, ALogP 4.36, HBA 10, HBD 1, PSA 115.78, QED 0.23
Compound (SMILES): CC(C)Oc1ccccc1C1CCN(Cc2cccc(C(=O)N3CCCCC3)c2)CC1
InChIKey: VYXVWGFEAFGRIW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 from rat striatum
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 420.6, ALogP 5.48, HBA 3, HBD 0, PSA 32.78, QED 0.62
Compound (SMILES): CCCCCCCNC(=O)Oc1ccc2c(c1)C1CCN(C)C2C1
InChIKey: IPVXUJZZPDSBLD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory activity against human acetylcholinesterase
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 330.47, ALogP 4.61, HBA 3, HBD 1, PSA 41.57, QED 0.74
Compound (SMILES): CCCCCCNC(=O)Oc1ccc2c(c1)C1(C)CCN(CC)C2C1
InChIKey: KLEWHGJJTJIPNR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory activity against human acetylcholinesterase
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 344.5, ALogP 4.78, HBA 3, HBD 1, PSA 41.57, QED 0.72
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCCNc1ccc(OC2CCOCC2)cc1
InChIKey: LHIKIUGGPSXLJE-VWLOTQADSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against recombinant human cathepsin K activity using fluorescence assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 483.61, ALogP 4.11, HBA 6, HBD 3, PSA 97.92, QED 0.39
Compound (SMILES): Clc1ccc(C#CCSc2nsnc2C23CN4CC2C3C4)cc1
InChIKey: SUBPARYZKRHSAY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Inhibition of [3H]- Oxo-M binding at Muscarinic acetylcholine receptor M2 in rat brain membranes.
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 359.91, ALogP 3.15, HBA 5, HBD 0, PSA 29.02, QED 0.62
Compound (SMILES): Clc1cccc(C#CCSc2nsnc2C23CN4CC2C3C4)c1
InChIKey: RFJAHAPHRGJPNN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Inhibition of [3H]- Oxo-M binding at Muscarinic acetylcholine receptor M2 in rat brain membranes.
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 359.91, ALogP 3.15, HBA 5, HBD 0, PSA 29.02, QED 0.62
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(N)nc3)cc2)cc1
InChIKey: RSGITHTZWHPLBS-QFIPXVFZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Evaluated for its agonist activity against human Beta-3 adrenergic receptor
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 484.62, ALogP 3.16, HBA 7, HBD 4, PSA 126.57, QED 0.29
Compound (SMILES): CCOC(=O)c1cc(O)c(O)c(O)c1-c1c(C(=O)OCC)cc(O)c(O)c1O
InChIKey: OMDMJSAZRLBMDB-UHFFFAOYSA-N
Target: Squalene monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P52020
Assay: Inhibition of C-terminal hexahistidine-tagged rat recombinant squalene epoxidase without N-terminal putative membrane domain expressed in Escherichia coli
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 394.33, ALogP 1.94, HBA 10, HBD 6, PSA 173.98, QED 0.32
Compound (SMILES): COC(=O)c1cc(O)c(O)c(O)c1-c1c(C(=O)OC)cc(O)c(O)c1O
InChIKey: DVBSEMAAHOLPTA-UHFFFAOYSA-N
Target: Squalene monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P52020
Assay: Inhibition of C-terminal hexahistidine-tagged rat recombinant squalene epoxidase without N-terminal putative membrane domain expressed in Escherichia coli
Measurement: IC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 366.28, ALogP 1.16, HBA 10, HBD 6, PSA 173.98, QED 0.34
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc(CC)c2C(C)=O)cc1
InChIKey: KUYKCJAUZBEPIK-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Displacement of [125I]- Ang II from angiotensin II AT2 receptor in rat adrenal cortical microsomes
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 525.67, ALogP 5.53, HBA 7, HBD 1, PSA 107.36, QED 0.25
Compound (SMILES): CC(C)(Cc1ccc(Oc2ccc(C(N)=O)cn2)cc1)NC[C@H](O)COc1cccc2[nH]c(O)nc12
InChIKey: RLYDBONATWKYQX-SFHVURJKSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding affinity towards human Beta-3 adrenergic receptor
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 491.55, ALogP 2.91, HBA 8, HBD 5, PSA 155.61, QED 0.21
Compound (SMILES): Nc1c2c(nc3cc([N+](=O)[O-])ccc13)CCCC2
InChIKey: MLEHSJMTNRGDES-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against human erythrocyte acetylcholinesterase
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 243.27, ALogP 2.6, HBA 4, HBD 1, PSA 82.05, QED 0.62
Compound (SMILES): O=[N+]([O-])c1ccc2nc3c(c(NCc4ccccc4)c2c1)CCCC3
InChIKey: SIWYMMBMGFYGRC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against human erythrocyte acetylcholinesterase
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 333.39, ALogP 4.63, HBA 4, HBD 1, PSA 68.06, QED 0.56
Compound (SMILES): Clc1ccc2c(NCc3ccccc3)c3c(nc2c1)CCCC3
InChIKey: YJGBKRNWMAQSOS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against human erythrocyte acetylcholinesterase
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 322.84, ALogP 5.38, HBA 2, HBD 1, PSA 24.92, QED 0.7
Compound (SMILES): O=C(O)/C=C\C(=O)O.c1ccc(C(OCCCc2c[nH]cn2)c2ccccc2)cc1
InChIKey: ZJEINLDMBUZTFP-BTJKTKAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro antagonistic activity against histamine H3-receptor in an assay with K+-evoked depolarisation-induced release of [3H]histamine of synaptosomes of rat cerebral cortex
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 292.38, ALogP 4.15, HBA 2, HBD 1, PSA 37.91, QED 0.66
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2cccc(S(=O)(=O)N3CCCCC3)c2)CC1
InChIKey: XSDARYRXXMUVBS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 from rat striatum
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 457.64, ALogP 3.97, HBA 5, HBD 0, PSA 53.09, QED 0.63
Compound (SMILES): Fc1cc(Cl)cc(C#CCOc2nsnc2C23CN4CC2C3C4)c1
InChIKey: INFRTOXKNDVOFT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Inhibition of [3H]- Oxo-M binding at Muscarinic acetylcholine receptor M2 in rat brain membranes.
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 361.83, ALogP 2.57, HBA 5, HBD 0, PSA 38.25, QED 0.79
Compound (SMILES): Fc1cc(F)cc(C#CCOc2nsnc2C23CN4CC2C3C4)c1
InChIKey: RWIBKAGXMHMEFU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Inhibition of [3H]- Oxo-M binding at Muscarinic acetylcholine receptor M2 in rat brain membranes.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 345.37, ALogP 2.06, HBA 5, HBD 0, PSA 38.25, QED 0.8
Compound (SMILES): COC(=O)C1C2CCC3CCC1N(C/C2=C\c1ccc(-c2ccc(Cl)cc2)cc1)C3
InChIKey: VPTOTYACZAFVTR-KGENOOAVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit [3H]DA reuptake at dopamine transporter from rat brain
Measurement: Ki = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 421.97, ALogP 5.68, HBA 3, HBD 0, PSA 29.54, QED 0.6
Compound (SMILES): COC(=O)C1C2CCC3CCC1N(C/C2=C\c1ccc(-c2ccc(Cl)cc2Cl)cc1)C3
InChIKey: KGKXCYKTCAZJLO-XDHOZWIPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit [3H]DA reuptake at dopamine transporter from rat brain
Measurement: Ki = 1595 nM (pChEMBL 5.800000190734863)
Descriptors: MW 456.41, ALogP 6.34, HBA 3, HBD 0, PSA 29.54, QED 0.51
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCCNc1ccc(OCc2ccncc2)cc1
InChIKey: BZXPVORDSGFJNN-SANMLTNESA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against recombinant human cathepsin K activity using fluorescence assay
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 490.6, ALogP 4.53, HBA 6, HBD 3, PSA 101.58, QED 0.3
Compound (SMILES): Cc1cccc(CCC(=O)N[C@@H](Cc2ccccc2)C(=O)CCl)c1
InChIKey: BJEVPNLKGSXRCN-SFHVURJKSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human serine protease chymase
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 343.85, ALogP 3.46, HBA 2, HBD 1, PSA 46.17, QED 0.75
Compound (SMILES): CN(C)c1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1
InChIKey: WDBKDEREXTVCNX-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Ability to displace [3H]- Arginine Vasopressin (AVP) from its specific binding sites in rat liver (V1 receptor)
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 377.49, ALogP 3.34, HBA 3, HBD 0, PSA 43.86, QED 0.82
Compound (SMILES): C[C@H](Cc1ccc(OCP(=O)(O)c2ccccc2)cc1)NC[C@H](O)COc1ccc(O)c(NS(C)(=O)=O)c1
InChIKey: OMJGVUMTYYCOBO-CTNGQTDRSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist efficacy for human Beta-3 adrenergic receptor expressed in chinese hamster ovary cells
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 564.6, ALogP 2.66, HBA 8, HBD 5, PSA 154.42, QED 0.15
Compound (SMILES): CCCCCCP(=O)(O)COc1ccc(C[C@@H](C)NC[C@H](O)COc2ccc(O)c3c2CCC(=O)N3)cc1
InChIKey: MMQXAWNERHMIMJ-IRLDBZIGSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding affinity towards Beta-3 adrenergic receptor
Measurement: EC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 548.62, ALogP 4.42, HBA 7, HBD 5, PSA 137.35, QED 0.12
Compound (SMILES): CCCc1ccccc1N1CCN(Cc2cccc(C(=O)N3CCCCC3)c2)CC1
InChIKey: BHGFOJKWEXFBRE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 from rat striatum
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 405.59, ALogP 4.59, HBA 3, HBD 0, PSA 26.79, QED 0.7
Compound (SMILES): N#Cc1ccccc1N1CCN(Cc2cccc(C(=O)N3CCCCC3)c2)CC1
InChIKey: FWRBAMFNRUJMOK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 from rat striatum
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 388.51, ALogP 3.51, HBA 4, HBD 0, PSA 50.58, QED 0.8
Compound (SMILES): O=C(Cc1ccccc1)N1CCC(N2C(=O)CCc3ccccc32)CC1
InChIKey: ZGIDIWWUNRSMRS-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Ability to displace [3H]- Arginine Vasopressin (AVP) from its specific binding sites in rat liver (V1 receptor)
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 348.45, ALogP 3.2, HBA 2, HBD 0, PSA 40.62, QED 0.85
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc(CC)c2C=O)c(C)c1
InChIKey: IJCQWWVYWALTPS-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Displacement of [125I]- Ang II from angiotensin II AT2 receptor in rat adrenal cortical microsomes
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 525.67, ALogP 5.45, HBA 7, HBD 1, PSA 107.36, QED 0.25
Compound (SMILES): Clc1cc(Cl)cc(C#CCOc2nsnc2C23CC4CC2C3C4)c1
InChIKey: OZBTWMRJMUUMLG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Inhibition of [3H]- Oxo-M binding at Muscarinic acetylcholine receptor M2 in rat brain membranes.
Measurement: IC50 = 1688 nM (pChEMBL 5.769999980926514)
Descriptors: MW 377.3, ALogP 4.57, HBA 4, HBD 0, PSA 35.01, QED 0.74
Compound (SMILES): COC(=O)C1C2CCC3CCC1N(C/C2=C\c1ccc(-c2ccc(Cl)c(Cl)c2)cc1)C3
InChIKey: ATYNXWRLGPHOHU-UDWIEESQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit [3H]DA reuptake at dopamine transporter from rat brain
Measurement: Ki = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 456.41, ALogP 6.34, HBA 3, HBD 0, PSA 29.54, QED 0.51
Compound (SMILES): O=C(OCC1C2CCC3CCC1N(C/C2=C\c1ccc(-c2ccc(Cl)c(Cl)c2)c(Cl)c1)C3)c1ccccc1
InChIKey: VCKHLRWJCSMYCV-ZVHZXABRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit [3H]DA reuptake at dopamine transporter from rat brain
Measurement: Ki = 5642 nM (pChEMBL 5.25)
Descriptors: MW 566.96, ALogP 8.67, HBA 3, HBD 0, PSA 29.54, QED 0.29
Compound (SMILES): Fc1ccc(C2=CC3CCC(C2)N3CCCCc2cn(-c3ccc(F)cc3)c3ccccc23)cc1
InChIKey: NRZHEKZOMMPQDG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma-1 opioid receptor (unknown origin)
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 468.59, ALogP 7.55, HBA 2, HBD 0, PSA 8.17, QED 0.25
Compound (SMILES): COc1ccc2nc3c(c(C)nn3[C@H]3CN(S(=O)(=O)c4ccc(NC(C)=O)cc4)C[C@@H](CO[Si](C)(C)C(C)(C)C)O3)c(Cl)c2c1
InChIKey: HFIYWZSTTKASLB-WNCULLNHSA-N
Target: GTPase HRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01112
Assay: Inhibition of nucleotide exchange process of oncogenic Ras in vitro
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 674.3
Compound (SMILES): COc1ccc2nc3c(c(C)nn3[C@H]3CN(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)C[C@@H](CO[Si](C)(C)C(C)(C)C)O3)c(Cl)c2c1
InChIKey: KJKHKONBZRHHSR-SQJMNOBHSA-N
Target: GTPase HRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01112
Assay: Inhibition of nucleotide exchange process of oncogenic Ras in vitro
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 662.24
Compound (SMILES): c1ccc2c(c1)COC21CCN(CCCCc2cn(-c3ccncc3)c3ccccc23)CC1
InChIKey: AOSYOSSHEBHMOA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity towards sigma receptor binding site 1 using [3H](+)-pentazocine
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 437.59, ALogP 5.87, HBA 4, HBD 0, PSA 30.29, QED 0.35
Compound (SMILES): Cc1ccc2nc3c(c(NCc4ccccc4)c2c1)CCCC3
InChIKey: QBTINTSOUQAAND-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against human erythrocyte acetylcholinesterase
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 302.42, ALogP 5.03, HBA 2, HBD 1, PSA 24.92, QED 0.73
Compound (SMILES): O=C(c1cccc(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)c1)N1CCCCC1
InChIKey: DHBAVPRIEVIAEK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 from rat striatum
Measurement: Ki = 682 nM (pChEMBL 6.170000076293945)
Descriptors: MW 431.5, ALogP 4.65, HBA 3, HBD 0, PSA 26.79, QED 0.7
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)NCCc1ccccc1
InChIKey: UIVHFGGSZLLTNW-DHZHZOJOSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 285.77, ALogP 3.71, HBA 1, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc(CC)c2C(=O)OC)cc1
InChIKey: TUCFEDMYNBPBKC-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Displacement of [125I]- Ang II from angiotensin II AT2 receptor in rat adrenal cortical microsomes
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 541.67, ALogP 5.11, HBA 8, HBD 1, PSA 116.59, QED 0.25
Compound (SMILES): O=C(O)C[C@H](O)CC(=O)CCc1ccccc1
InChIKey: AOBNEADIHQEJLV-GFCCVEGCSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability of compound to inhibit the activity of 3-hydroxy-3-methylglutarylcoenzyme A(HMGR) reductase in rat liver microsomes
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 236.27, ALogP 1.41, HBA 3, HBD 2, PSA 74.6, QED 0.75
Compound (SMILES): C[C@H]1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC(CCc1ccccc1)C(C(=O)O)C(=O)O
InChIKey: AXEUOKNNJBAYHR-LYUPYXBQSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Concentration required for its inhibitory activity against Cdc25A phosphatase
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 428.61, ALogP 6.29, HBA 2, HBD 2, PSA 74.6, QED 0.48
Compound (SMILES): C#CC(C[C@H]1C(C)=CC[C@H]2C(C)(C)CCC[C@]12C)OS(=O)(=O)O
InChIKey: PWBXNTTVFODEME-HNASFABUSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Concentration required for its inhibitory activity against Cdc25A phosphatase
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 340.49, ALogP 4, HBA 3, HBD 1, PSA 63.6, QED 0.48
Compound (SMILES): CN(C)CCOC(=O)COc1ccc(Cl)cc1
InChIKey: XZTYGFHCIAKPGJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 257.72, ALogP 1.82, HBA 4, HBD 0, PSA 38.77, QED 0.73
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)CCCc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: LUAKVUSSMMKBGN-BQYLNSIHSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of specific binding of [125I]BH-CCK-8 in guinea pig pancreas.
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 839.99, ALogP 3.57, HBA 8, HBD 8, PSA 250.91, QED 0.05
Compound (SMILES): O=C(N[C@@H]1CNCCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: XYUFCXJZFZPEJD-XMSQKQJNSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Inhibition of PKCeta (unknown origin) by IMAP kinase assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 550.52, ALogP 2.15, HBA 10, HBD 7, PSA 202.72, QED 0.17
Compound (SMILES): C[C@@]1(OC(=O)c2cc(O)c(C(=O)c3c(O)cccc3C(=O)O)c(O)c2)CCCNC[C@H]1NC(=O)c1ccc(O)cc1
InChIKey: USEYXZSHZLLAJS-KPURRNSFSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein kinase C alpha
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 564.55, ALogP 2.54, HBA 10, HBD 7, PSA 202.72, QED 0.16
Compound (SMILES): CSC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)P1(=O)OCCCO1
InChIKey: HRNBOFCWYIICIY-VZTVMPNDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Compound was tested for the inhibition of human plasma renin(Hu Renin)
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 654.77, ALogP 2.89, HBA 9, HBD 4, PSA 155.53, QED 0.24
Compound (SMILES): COP(=O)(OC)C(O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1
InChIKey: RQAGKXXVQNGWPF-RGCQKTGTSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Compound was tested for the inhibition of human plasma renin(Hu Renin)
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 676.75, ALogP 2.74, HBA 9, HBD 5, PSA 184.21, QED 0.17
Compound (SMILES): CSC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)C(O)P(=O)(OCc1ccccc1)OCc1ccccc1
InChIKey: RDOULQIPRJDDPQ-HGGGJTPQSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Compound was tested for the inhibition of human plasma renin(Hu Renin)
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 794.95, ALogP 5.89, HBA 9, HBD 4, PSA 155.53, QED 0.11
Compound (SMILES): CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC(Cc1ccccc1)OS(=O)(=O)O
InChIKey: LGASRMMEBZXNCQ-VNWRSKMZSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Concentration required for its inhibitory activity against Cdc25A phosphatase
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 406.59, ALogP 5.61, HBA 3, HBD 1, PSA 63.6, QED 0.49
Compound (SMILES): CC1=C(CC(CC(=O)c2ccccc2)C(C(=O)O)C(=O)O)[C@@]2(C)CCCC(C)(C)[C@@H]2CC1
InChIKey: ZYOKZHUAKFOOGA-PVHKUYRHSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Concentration required for its inhibitory activity against Cdc25A phosphatase
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 440.58, ALogP 5.99, HBA 3, HBD 2, PSA 91.67, QED 0.29
Compound (SMILES): NCCCCOc1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1
InChIKey: JYEGJTCCSINHGI-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Ability to displace [3H]- Arginine Vasopressin (AVP) from its specific binding sites in rat liver (V1 receptor)
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 421.54, ALogP 3.39, HBA 4, HBD 1, PSA 75.87, QED 0.7
Compound (SMILES): NCCCOc1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1
InChIKey: GMXWKYHLBDDQIN-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Ability to displace [3H]- Arginine Vasopressin (AVP) from its specific binding sites in rat liver (V1 receptor)
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 407.51, ALogP 3, HBA 4, HBD 1, PSA 75.87, QED 0.75
Compound (SMILES): NCCOc1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1
InChIKey: GHVNTFNFZKZDAD-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Ability to displace [3H]- Arginine Vasopressin (AVP) from its specific binding sites in rat liver (V1 receptor)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 393.49, ALogP 2.61, HBA 4, HBD 1, PSA 75.87, QED 0.85
Compound (SMILES): Nc1c2c(nc3ccc(Cl)cc13)CCCC2
InChIKey: PUKKYURTEBJMKJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase (AChE) of human red blood cell (type XIII) by modified radiometric AChE assay
Measurement: IC50 = 743 nM (pChEMBL 6.130000114440918)
Descriptors: MW 232.71, ALogP 3.35, HBA 2, HBD 1, PSA 38.91, QED 0.76
Compound (SMILES): Cc1ccc2nc3c(c(N)c2c1)CCCC3
InChIKey: ZZKQNBNYCRCFCW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against human erythrocyte acetylcholinesterase
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 212.3, ALogP 3, HBA 2, HBD 1, PSA 38.91, QED 0.73
Compound (SMILES): Nc1c2c(nc3ccccc13)-c1ccc(F)cc1C2
InChIKey: ICVJPRLSCKHIAR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Experimental pIC50 values for the inhibition of acetylcholinesterase
Measurement: IC50 = 436.52 nM (pChEMBL 6.360000133514404)
Descriptors: MW 250.28, ALogP 3.53, HBA 2, HBD 1, PSA 38.91, QED 0.52
Compound (SMILES): Cc1cccc2c1Cc1c-2nc2ccccc2c1N
InChIKey: DKKGRNTXCNVFPV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Experimental pIC50 values for the inhibition of acetylcholinesterase
Measurement: IC50 = 3890.45 nM (pChEMBL 5.409999847412109)
Descriptors: MW 246.31, ALogP 3.7, HBA 2, HBD 1, PSA 38.91, QED 0.51
Compound (SMILES): CN(CCOc1cccc2c1CC(=O)N2)Cc1ccccc1
InChIKey: ZCTQZPVZSXAFAK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro high binding affinity towards Dopamine receptor D2 by the displacement of [3H]quinpirole radioligand in rat striatal membranes
Measurement: Ki = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 296.37, ALogP 2.69, HBA 3, HBD 1, PSA 41.57, QED 0.89
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc(CC)c2C(C)=O)c(Cl)c1
InChIKey: DGCCTQPPHYVGDJ-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Displacement of [125I]- Ang II from angiotensin II AT2 receptor in rat adrenal cortical microsomes
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 560.12, ALogP 6.18, HBA 7, HBD 1, PSA 107.36, QED 0.21
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc(CC)c2C(=O)OC)c([N+](=O)[O-])c1
InChIKey: BYGLUGHFELDJQW-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Displacement of [125I]- Ang II from angiotensin II AT2 receptor in rat adrenal cortical microsomes
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 586.67, ALogP 5.02, HBA 10, HBD 1, PSA 159.73, QED 0.13
Compound (SMILES): COc1ccc(O)c(O)c1Cc1ccc2c(c1)CCCC2
InChIKey: DOXXRSSZNJLGDJ-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of Cholesterol ester transfer protein (CETP)
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 284.36, ALogP 3.58, HBA 3, HBD 2, PSA 49.69, QED 0.85
Compound (SMILES): COc1ccc(O)c(O)c1CCC1[C@@H](C)CCC2C(C)(C)CCC[C@]12C
InChIKey: ITCMKMQTHHSCHB-ZCBHIWHZSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of Cholesterol ester transfer protein (CETP)
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 360.54, ALogP 5.92, HBA 3, HBD 2, PSA 49.69, QED 0.66
Compound (SMILES): CC(=O)NCCCCCCCCOc1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1
InChIKey: XOEBJJNTRTZFHK-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Ability to displace [3H]- Arginine Vasopressin (AVP) from its specific binding sites in rat liver (V1 receptor)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 519.69, ALogP 5.13, HBA 4, HBD 1, PSA 78.95, QED 0.39
Compound (SMILES): CCCCC(C[C@H]1C(C)=CC[C@H]2C(C)(C)CCC[C@]12C)OS(=O)(=O)O
InChIKey: CXTXIOKJMBPYTQ-UWMRZMSRSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Concentration required for its inhibitory activity against Cdc25A phosphatase
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 372.57, ALogP 5.55, HBA 3, HBD 1, PSA 63.6, QED 0.47
Compound (SMILES): COc1ccc(C(CCN(C)CC(=O)[O-])Oc2ccc(C(F)(F)F)cc2)cc1.[Li+]
InChIKey: IRFHPYOPMPPPEO-UHFFFAOYSA-M
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake using CHO cells transfected with GlyT-1b transporter
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 397.39, ALogP 4.24, HBA 4, HBD 1, PSA 59, QED 0.69
Compound (SMILES): Oc1nc2ccc(CCN3CCN(c4ccccc4)CC3)cc2s1
InChIKey: VIWOVTLDNLVWAU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Affinity towards 5-hydroxytryptamine 1A receptor in membranes from bovine hippocampus using [3H]OH-DPAT
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 339.46, ALogP 3.37, HBA 5, HBD 1, PSA 39.6, QED 0.79
Compound (SMILES): COc1cc(Br)cc(C(=O)NCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1OC
InChIKey: RYXXRKZWJMNUEJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at dopamine receptor D2 on Sf9 cells by [125I]IABN displacement.
Measurement: Ki = 58.8 nM (pChEMBL 7.230000019073486)
Descriptors: MW 545.31, ALogP 5.11, HBA 5, HBD 1, PSA 54.04, QED 0.44
Compound (SMILES): Fc1ccc(-n2cc(CCCCN3CCC4(CC3)COCc3ccccc34)c3ccccc32)cc1
InChIKey: MDRDZERYJPALET-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Compound was evaluated for the binding affinity towards Sigma receptor type 1 using radioligand ([3H]-(+)- Pentazocine) binding assay.
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 468.62, ALogP 6.66, HBA 3, HBD 0, PSA 17.4, QED 0.29
Compound (SMILES): Fc1ccc(-n2cc(CCCCN3CCC4(CC3)OCCc3ccccc34)c3ccccc32)cc1
InChIKey: PFINSXVGGKKXNR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Compound was evaluated for the binding affinity towards Sigma receptor type 1 using radioligand ([3H]-(+)- Pentazocine) binding assay.
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 468.62, ALogP 6.66, HBA 3, HBD 0, PSA 17.4, QED 0.29
Compound (SMILES): Fc1ccc(-n2cc(CCCCN3CCC4(CC3)COc3ccccc3C4)c3ccccc32)cc1
InChIKey: UCYPMFOMFINLGC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Compound was evaluated for the binding affinity towards Sigma receptor type 1 using radioligand ([3H]-(+)- Pentazocine) binding assay.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 468.62, ALogP 6.81, HBA 3, HBD 0, PSA 17.4, QED 0.29
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)N1CCC(N2C(=O)CCc3ccccc32)CC1
InChIKey: VKOIPVXLIJCYTF-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Ability to displace [3H]- Arginine Vasopressin (AVP) from its specific binding sites in rat liver (V1 receptor)
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 392.45, ALogP 3.2, HBA 4, HBD 0, PSA 66.92, QED 0.59
Compound (SMILES): Cc1noc(C)c1CC(C)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCCc1ccccc1
InChIKey: VBLSYKCMQUVBJB-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]- Bolton-Hunter labeled CCK-8 to CCK-A receptor in the rat pancreas
Measurement: IC50 = 6939 nM (pChEMBL 5.159999847412109)
Descriptors: MW 479.62, ALogP 4.5, HBA 5, HBD 2, PSA 93.46, QED 0.58
Compound (SMILES): CN(CCC(=O)[O-])CCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1.[Li+]
InChIKey: ZWFNCQCBPCROQN-UHFFFAOYSA-M
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake using CHO cells transfected with GlyT-1b transporter
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 381.39, ALogP 4.62, HBA 3, HBD 1, PSA 49.77, QED 0.69
Compound (SMILES): CN(CCC(Oc1ccc(Cl)c(C(F)(F)F)c1)c1ccccc1)CC(=O)[O-].[Li+]
InChIKey: KRQORCADVGFMRT-UHFFFAOYSA-M
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake using CHO cells transfected with GlyT-1b transporter
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 401.81, ALogP 4.89, HBA 3, HBD 1, PSA 49.77, QED 0.68
Compound (SMILES): Cc1ccc(CCC(=O)N[C@@H](Cc2ccccc2)C(=O)CCl)cc1
InChIKey: QKRIDFDTGDPMGX-SFHVURJKSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human serine protease chymase
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 343.85, ALogP 3.46, HBA 2, HBD 1, PSA 46.17, QED 0.75
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc(CC)c2C(C)=O)c(F)c1
InChIKey: SEXCTFJUJONZSQ-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Displacement of [125I]- Ang II from angiotensin II AT2 receptor in rat adrenal cortical microsomes
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 543.66, ALogP 5.67, HBA 7, HBD 1, PSA 107.36, QED 0.23
Compound (SMILES): O=C(CCCc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)CCl
InChIKey: HNNOXKQPSGFWPP-SFHVURJKSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human serine protease chymase
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 343.85, ALogP 3.54, HBA 2, HBD 1, PSA 46.17, QED 0.71
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cccc2c1-c1ccccc1C2=O
InChIKey: WOWYFQWPMWYJNL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity at dopamine receptor D3
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 508.45, ALogP 5.54, HBA 4, HBD 1, PSA 52.65, QED 0.33
Compound (SMILES): CC(=O)NCCCCCCOc1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1
InChIKey: WPQGJBXOFMVRTD-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Ability to displace [3H]- Arginine Vasopressin (AVP) from its specific binding sites in rat liver (V1 receptor)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 491.63, ALogP 4.35, HBA 4, HBD 1, PSA 78.95, QED 0.5
Compound (SMILES): COc1ccccc1N1CCN(CCc2ccc3nc(O)sc3c2)CC1
InChIKey: WLRGRIASWLNOKV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Affinity towards 5-hydroxytryptamine 1A receptor in membranes from bovine hippocampus using [3H]OH-DPAT
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 369.49, ALogP 3.38, HBA 6, HBD 1, PSA 48.83, QED 0.75
Compound (SMILES): CC(=O)Nc1nc(CC(C)(NC(=O)OC2C3CC4CC(C3)CC2C4)C(=O)NCCc2ccccc2)cs1
InChIKey: XWKAHIUISFUQNY-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]- Bolton-Hunter labeled CCK-8 to CCK-A receptor in the rat pancreas
Measurement: IC50 = 5349 nM (pChEMBL 5.269999980926514)
Descriptors: MW 524.69, ALogP 4.31, HBA 6, HBD 3, PSA 109.42, QED 0.45
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCCNC(=O)c1cc(Br)cc(OC)c1OC)CC2
InChIKey: UNYNHWPKQAKANT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor (unknown origin) by radioligand binding assay
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 507.43, ALogP 4.05, HBA 6, HBD 1, PSA 69.26, QED 0.49
Compound (SMILES): COc1cc2c(cc1OC)CN(CCNC(=O)c1cc(Br)cc(OC)c1OC)CC2
InChIKey: GSHZYENJHIPEJJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at dopamine receptor D2 on Sf9 cells by [125I]IABN displacement.
Measurement: Ki = 714 nM (pChEMBL 6.150000095367432)
Descriptors: MW 479.37, ALogP 3.27, HBA 6, HBD 1, PSA 69.26, QED 0.63
Compound (SMILES): COc1cc(Br)cc(C(=O)NCCN2CCc3ccccc3C2)c1OC
InChIKey: PWXJESIQWPYCPX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at dopamine receptor D2 on Sf9 cells by [125I]IABN displacement.
Measurement: Ki = 429.7 nM (pChEMBL 6.369999885559082)
Descriptors: MW 419.32, ALogP 3.25, HBA 4, HBD 1, PSA 50.8, QED 0.78
Compound (SMILES): c1ccc(CNCCOc2cccc3[nH]ccc23)cc1
InChIKey: ZEHDEZWEFBOGNZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of [3H]spiperone binding to human Dopamine receptor D2 in CHO cell membranes
Measurement: Ki = 81.8 nM (pChEMBL 7.090000152587891)
Descriptors: MW 266.34, ALogP 3.34, HBA 2, HBD 2, PSA 37.05, QED 0.67
Compound (SMILES): Clc1ccc(CNCCOc2ccc(Cl)c3[nH]cc(Cl)c23)cc1
InChIKey: ZCVWXRHTDZMYSR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro high binding affinity towards Dopamine receptor D2 by the displacement of [3H]quinpirole radioligand in rat striatal membranes
Measurement: Ki = 77.1 nM (pChEMBL 7.110000133514404)
Descriptors: MW 369.68, ALogP 5.3, HBA 2, HBD 2, PSA 37.05, QED 0.58
Compound (SMILES): Fc1ccc(-n2cc(CCCCN3CCC4(CCc5ccccc5O4)CC3)c3ccccc32)cc1
InChIKey: YWGRJLZNPVVUFX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Compound was evaluated for the binding affinity towards Sigma receptor type 1 using radioligand ([3H]-(+)- Pentazocine) binding assay.
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 468.62, ALogP 6.95, HBA 3, HBD 0, PSA 17.4, QED 0.28
Compound (SMILES): CC(Cn1nnc2ccccc21)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCCc1ccccc1
InChIKey: FSNWQBMLDARLKU-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]- Bolton-Hunter labeled CCK-8 to CCK-A receptor in the rat pancreas
Measurement: IC50 = 3620 nM (pChEMBL 5.440000057220459)
Descriptors: MW 501.63, ALogP 4.1, HBA 6, HBD 2, PSA 98.14, QED 0.48
Compound (SMILES): O=S(=O)(O)OC(COc1nc2ccccc2s1)Cc1ccccc1
InChIKey: RVCARJPDEKDNRA-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Concentration required for its inhibitory activity against Cdc25A phosphatase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.43, ALogP 3.11, HBA 6, HBD 1, PSA 85.72, QED 0.65
Compound (SMILES): CCN(CCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1)CC(=O)[O-].[Li+]
InChIKey: BSLASWYAMCESRI-UHFFFAOYSA-M
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake using CHO cells transfected with GlyT-1b transporter
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 381.39, ALogP 4.62, HBA 3, HBD 1, PSA 49.77, QED 0.69
Compound (SMILES): COC(=O)NCCCOc1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1
InChIKey: ISHBMVDGWKRQFH-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Ability to displace [3H]- Arginine Vasopressin (AVP) from its specific binding sites in rat liver (V1 receptor)
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 465.55, ALogP 3.4, HBA 5, HBD 1, PSA 88.18, QED 0.63
Compound (SMILES): CN(CCC(Oc1ccc(Cl)cc1)c1ccccc1)CC(=O)[O-].[Li+]
InChIKey: MKFOIINRHRHQDJ-UHFFFAOYSA-M
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake using CHO cells transfected with GlyT-1b transporter
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 333.81, ALogP 3.87, HBA 3, HBD 1, PSA 49.77, QED 0.8
Compound (SMILES): Cn1c(=O)sc2cc(CCN3CCN(c4ccccc4)CC3)ccc21
InChIKey: DGHMFEZDVIXRST-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Affinity towards 5-hydroxytryptamine 1A receptor in membranes from bovine hippocampus using [3H]OH-DPAT
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 353.49, ALogP 2.96, HBA 5, HBD 0, PSA 28.48, QED 0.72
Compound (SMILES): CN1C(=O)C(O)N=C(c2ccccc2)c2cc(Cl)ccc21
InChIKey: SEQDDYPDSLOBDC-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 300.75, ALogP 2.47, HBA 3, HBD 1, PSA 52.9, QED 0.88
Compound (SMILES): O=C(CCCCc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)CCl
InChIKey: CTIRDQCDXVGUSG-IBGZPJMESA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human serine protease chymase
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 357.88, ALogP 3.93, HBA 2, HBD 1, PSA 46.17, QED 0.52
Compound (SMILES): COc1cc2nc3c(c(N)c2cc1OC)CCCC3
InChIKey: KZBQUUNPSWNEND-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against human erythrocyte acetylcholinesterase
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 258.32, ALogP 2.71, HBA 4, HBD 1, PSA 57.37, QED 0.9
Compound (SMILES): Nc1c2c(nc3cc(Cl)c(Cl)cc13)CCCC2
InChIKey: VZEYMLANIVXUNX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against human erythrocyte acetylcholinesterase
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 267.16, ALogP 4, HBA 2, HBD 1, PSA 38.91, QED 0.78
Compound (SMILES): O=C(O)/C=C\C(=O)O.c1ccc(COCCCc2c[nH]cn2)cc1
InChIKey: JQCZPVBHMZGGAV-BTJKTKAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro antagonistic activity against histamine H3-receptor in an assay with K+-evoked depolarisation-induced release of [3H]histamine of synaptosomes of rat cerebral cortex
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 216.28, ALogP 2.56, HBA 2, HBD 1, PSA 37.91, QED 0.75
Compound (SMILES): Fc1ccc(C(OCCCc2c[nH]cn2)c2ccccc2)cc1.O=C(O)/C=C\C(=O)O
InChIKey: WMXYQVQGNDDQIL-BTJKTKAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro antagonistic activity against histamine H3-receptor in an assay with K+-evoked depolarisation-induced release of [3H]histamine of synaptosomes of rat cerebral cortex
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 310.37, ALogP 4.29, HBA 2, HBD 1, PSA 37.91, QED 0.66
Compound (SMILES): Clc1ccc(C(OCCCc2c[nH]cn2)c2ccccc2)cc1.O=C(O)/C=C\C(=O)O
InChIKey: PYRDJAJVPHKYGO-BTJKTKAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro antagonistic activity against histamine H3-receptor in an assay with K+-evoked depolarisation-induced release of [3H]histamine of synaptosomes of rat cerebral cortex
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 326.83, ALogP 4.8, HBA 2, HBD 1, PSA 37.91, QED 0.63
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc2c(c1)Cc1ccccc1-2
InChIKey: YJPWVCIGSHWNON-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity towards rat Dopamine receptor D3 in Sf9 cells expressing in recombinant baculovirus (Bv) using [125I]IABN as radioligand
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 494.47, ALogP 5.9, HBA 3, HBD 1, PSA 35.58, QED 0.33
Compound (SMILES): O=C1Cc2c(OCCNCc3ccc(F)cc3)ccc(Cl)c2N1
InChIKey: LYCHDJRJSBEWKP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro high binding affinity towards Dopamine receptor D2 by the displacement of [3H]quinpirole radioligand in rat striatal membranes
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 334.78, ALogP 3.14, HBA 3, HBD 2, PSA 50.36, QED 0.8