lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCNc1c2c(nc3cc(C)ccc13)CCCC2
InChIKey: KQKYQZVPBJYHCD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Experimental pIC50 values for the inhibition of acetylcholinesterase
Measurement: IC50 = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 310.49, ALogP 5.8, HBA 2, HBD 1, PSA 24.92, QED 0.65
Compound (SMILES): COc1ccc(C(=O)Nc2nc(-c3ccccc3)cs2)cc1
InChIKey: FVWGKRAXWKLEHX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]ZM-241385 from A2A receptor in rat striatal membrane
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 310.38, ALogP 4.07, HBA 4, HBD 1, PSA 51.22, QED 0.79
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCCNc1ccc(OCCn2ccnc2)cc1
InChIKey: FFXFVLXCASZGIZ-VWLOTQADSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity against recombinant human cathepsin L activity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 493.61, ALogP 3.83, HBA 7, HBD 3, PSA 106.51, QED 0.29
Compound (SMILES): Fc1cccc(C#CCSc2nsnc2C23CN4CC2C3C4)c1
InChIKey: SODRRRZUYQZNNF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Stimulation of phosphoinositol hydrolysis in the mouse fibroblast cell line A9L-M1 expressing Muscarinic acetylcholine receptor M1.
Measurement: EC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 343.45, ALogP 2.63, HBA 5, HBD 0, PSA 29.02, QED 0.63
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCCNc1ccc(OC2CCN(C)CC2)cc1
InChIKey: KSKVIZXIXFRARN-SANMLTNESA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity against recombinant human cathepsin L activity
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 496.65, ALogP 4.03, HBA 6, HBD 3, PSA 91.93, QED 0.38
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@@H]1CCCC[C@@H]1N1CCCC1
InChIKey: VQLPLYSROCPWFF-MSOLQXFVSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Compound was evaluated for binding affinity towards sigma opioid receptor using [3H](+)-3-PPP in guinea pig ileum
Measurement: Ki = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 369.34, ALogP 4.4, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): CN(C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCNC(=O)c1ccc2cc(O)ccc2c1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: RPNVENCCLVKRAM-GTKRZRNESA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of specific binding of [125I]BH-CCK-8 in guinea pig cortex
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 878, ALogP 4.06, HBA 9, HBD 8, PSA 262.35, QED 0.05
Compound (SMILES): CCCCCCNC(=O)Oc1ccc2c(c1)C1CCN(C)C2C1
InChIKey: KFWGKECULQNZER-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibitory activity against acetylcholinesterase in mice at the dose of 5.0 mg/kg via peroral administration
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 316.45, ALogP 4.22, HBA 3, HBD 1, PSA 41.57, QED 0.8
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)NCCNc1ccc(OCc2ccccc2)cc1
InChIKey: KALFEJDRRGDYIW-MHZLTWQESA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity against recombinant human cathepsin L activity
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 498.63, ALogP 5.12, HBA 4, HBD 4, PSA 95.25, QED 0.2
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)NCCNc1ccc(OCC2CCCC2)cc1
InChIKey: PNKXLJDDFHZRNW-SANMLTNESA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity against recombinant human cathepsin L activity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 490.65, ALogP 5.11, HBA 4, HBD 4, PSA 95.25, QED 0.27
Compound (SMILES): COC(=O)C1C2CCC3CCC1N(C/C2=C\c1ccc(-c2ccc(N(C)C)cc2)cc1)C3
InChIKey: VZQMDJANNYGGGA-XQNSMLJCSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to inhibit [3H]5-HT reuptake at serotonin transporter from rat brain
Measurement: Ki = 1002 nM (pChEMBL 6)
Descriptors: MW 430.59, ALogP 5.1, HBA 4, HBD 0, PSA 32.78, QED 0.63
Compound (SMILES): COC(=O)C1C2CCC3CCC1N(C/C2=C\c1ccc(-c2cc(Cl)cc(Cl)c2)cc1)C3
InChIKey: BYSMWZCBEVBFDX-KEBDBYFISA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to inhibit [3H]5-HT reuptake at serotonin transporter from rat brain
Measurement: Ki = 383 nM (pChEMBL 6.420000076293945)
Descriptors: MW 456.41, ALogP 6.34, HBA 3, HBD 0, PSA 29.54, QED 0.51
Compound (SMILES): CCN(CC)C(=O)c1cccc(CN2CCN(c3ccccc3OC(C)C)CC2)c1
InChIKey: OWBKZJDQODQYJR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Compound was evaluated for its binding affinity against 5-hydroxytryptamine 1A receptor from rat cerebral cortex
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 409.57, ALogP 4.28, HBA 4, HBD 0, PSA 36.02, QED 0.65
Compound (SMILES): NCCOc1cccc2c1CC(=O)N2
InChIKey: JZOOPCSBOXTVMN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro low binding affinity towards Dopamine receptor D2 by the displacement of [3H]spiperone radioligand in rat striatal membranes
Measurement: Ki = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 192.22, ALogP 0.52, HBA 3, HBD 2, PSA 64.35, QED 0.73
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2cccc(C(=O)N3CCCCCCC3)c2)CC1
InChIKey: LAZZWNWLZKNZQI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Compound was evaluated for its binding affinity against 5-hydroxytryptamine 1A receptor from rat cerebral cortex
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 449.64, ALogP 5.2, HBA 4, HBD 0, PSA 36.02, QED 0.61
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2cccc(C(=O)N3CCCC3)c2)CC1
InChIKey: XRXBJPTUUYTFJY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Compound was evaluated for its binding affinity against 5-hydroxytryptamine 1A receptor from rat cerebral cortex
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 407.56, ALogP 4.03, HBA 4, HBD 0, PSA 36.02, QED 0.72
Compound (SMILES): Fc1ccc(C#CCSc2nsnc2C23CN4CC2C3C4)cc1
InChIKey: DCPILGGEARJJCN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Stimulation of phosphoinositol hydrolysis in the mouse fibroblast cell line A9L-M1 expressing Muscarinic acetylcholine receptor M1.
Measurement: EC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 343.45, ALogP 2.63, HBA 5, HBD 0, PSA 29.02, QED 0.63
Compound (SMILES): CCc1ccc(C(=O)N[C@@H](CC(C)C)C(=O)NCCNc2ccc(OCc3ccccc3)cc2)cc1
InChIKey: WALQYOULPGRLLM-NDEPHWFRSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity against recombinant human cathepsin L activity
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 487.64, ALogP 5.2, HBA 4, HBD 3, PSA 79.46, QED 0.29
Compound (SMILES): C(#Cc1ccccc1)CSc1nsnc1C12CN3CC1C2C3
InChIKey: YRHXYFPBQSSIPM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Stimulation of phosphoinositol hydrolysis in the mouse fibroblast cell line A9L-M1 expressing Muscarinic acetylcholine receptor M1.
Measurement: EC50 = 61.9 nM (pChEMBL 7.210000038146973)
Descriptors: MW 325.46, ALogP 2.49, HBA 5, HBD 0, PSA 29.02, QED 0.64
Compound (SMILES): COC(=O)C1C2CCC3CCC1N(C/C2=C\c1ccc(-c2ccc(I)cc2)cc1)C3
InChIKey: KGJDXAAGCHWOKN-KGENOOAVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to inhibit [3H]5-HT reuptake at serotonin transporter from rat brain
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 513.42, ALogP 5.64, HBA 3, HBD 0, PSA 29.54, QED 0.39
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H]1CCCC[C@H]1N1CCCC1
InChIKey: VQLPLYSROCPWFF-ZWKOTPCHSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Compound was evaluated for binding affinity towards sigma opioid receptor using [3H](+)-3-PPP in guinea pig ileum
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 369.34, ALogP 4.4, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2cccc(C(=O)N(C)C3CCCCC3)c2)CC1
InChIKey: OWAFKUCCSIAXDM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Compound was evaluated for its binding affinity against 5-hydroxytryptamine 1A receptor from rat cerebral cortex
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 449.64, ALogP 5.2, HBA 4, HBD 0, PSA 36.02, QED 0.58
Compound (SMILES): CCc1ccc(Cc2cnc(N)nc2N)cc1C(C)C
InChIKey: GWBRWFAQHGJNAN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) enzyme from rat liver
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 270.38, ALogP 2.92, HBA 4, HBD 2, PSA 77.82, QED 0.9
Compound (SMILES): CCCCCCCNC(=O)Oc1ccc2c(c1)C1CCN(CC)C2C1
InChIKey: RNLWFDRAYXSZPJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibitory activity against acetylcholinesterase in mice at the dose of 4.4 mg/kg via intraperitoneal administration
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 344.5, ALogP 5, HBA 3, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2cccc(C(=O)NC3CCCCC3)c2)CC1
InChIKey: QFEOODXDJUNLCP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Compound was evaluated for its binding affinity against 5-hydroxytryptamine 1A receptor from rat cerebral cortex
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 435.61, ALogP 4.86, HBA 4, HBD 1, PSA 44.81, QED 0.67
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](CC(C)C)NC(=O)c2ccc(C)cc2)cc1
InChIKey: BMDHIXFGIMLKSR-NRFANRHFSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity against recombinant human cathepsin L activity
Measurement: IC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 397.52, ALogP 3.38, HBA 4, HBD 3, PSA 79.46, QED 0.54
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](CC(C)C)NC(=O)c2cccc(C)c2)cc1
InChIKey: BCHIMBJKORTZTR-NRFANRHFSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity against recombinant human cathepsin L activity
Measurement: IC50 < 32 nM (pChEMBL 7.494999885559082)
Descriptors: MW 397.52, ALogP 3.38, HBA 4, HBD 3, PSA 79.46, QED 0.54
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](CC(C)C)NC(=O)c2ccccc2)cc1
InChIKey: CBACKTMMJCDOHA-FQEVSTJZSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity against recombinant human cathepsin L activity
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 383.49, ALogP 3.07, HBA 4, HBD 3, PSA 79.46, QED 0.55
Compound (SMILES): COC(=O)C1C2CCC3CCC1N(C/C2=C\c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C3
InChIKey: ZYHCYMHJNGYMOI-KGENOOAVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to inhibit [3H]5-HT reuptake at serotonin transporter from rat brain
Measurement: Ki = 2215 nM (pChEMBL 5.659999847412109)
Descriptors: MW 455.52, ALogP 6.05, HBA 3, HBD 0, PSA 29.54, QED 0.53
Compound (SMILES): COc1ccc2c(c1)CC[C@@H]2[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: YJSMEONIEBYZRH-VWPQPMDRSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibition of Angiotensin I converting enzyme.
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 438.55, ALogP 3.56, HBA 4, HBD 4, PSA 91.42, QED 0.4
Compound (SMILES): CCc1ccc(C(=O)N[C@@H](CC(C)C)C(=O)NCCNc2ccc(OC)cc2)cc1
InChIKey: QHPIGRYLFNRDAQ-QFIPXVFZSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity against recombinant human cathepsin L activity
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 411.55, ALogP 3.63, HBA 4, HBD 3, PSA 79.46, QED 0.49
Compound (SMILES): COc1ccc(-c2cc(NC(=O)Cc3ccc4ccccc4c3)[nH]n2)cc1OC
InChIKey: MWDDVVWQCWTAJY-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63634
Assay: The compound was tested for the binding affinity against Neuropeptide Y receptor type 5 in rat
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 387.44, ALogP 4.43, HBA 4, HBD 2, PSA 76.24, QED 0.51
Compound (SMILES): CN(C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCNC(=O)/C=C/c1cccnc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: KSEULEJGJDECHB-ACQHGOFLSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of specific binding of [125I]BH-CCK-8 in guinea pig cortex
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 838.96, ALogP 3, HBA 9, HBD 7, PSA 255.01, QED 0.05
Compound (SMILES): CC(=O)Oc1ccc2cc(C(=O)NCCCC[C@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N(C)[C@@H](Cc3ccccc3)C(N)=O)ccc2c1
InChIKey: UFHHKCDGLUBGJY-MFDNGWNGSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of specific binding of [125I]BH-CCK-8 in guinea pig cortex
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 920.03, ALogP 4.28, HBA 10, HBD 7, PSA 268.42, QED 0.03
Compound (SMILES): COc1ccc(C(=O)N[C@@H](CC(C)C)C(=O)NCCNc2ccc(OCC3CCCC3)cc2)cc1
InChIKey: YIEQKSSVMDZCNO-SANMLTNESA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity against recombinant human cathepsin L activity
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 481.64, ALogP 4.64, HBA 5, HBD 3, PSA 88.69, QED 0.36
Compound (SMILES): COC(=O)C1C2CCC3CCC1N(C/C2=C\c1ccc(-c2ccc(OC)cc2)cc1)C3
InChIKey: AMHYXJZDPUGVJV-PXLXIMEGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to inhibit [3H]5-HT reuptake at serotonin transporter from rat brain
Measurement: Ki = 3394 nM (pChEMBL 5.46999979019165)
Descriptors: MW 417.55, ALogP 5.04, HBA 4, HBD 0, PSA 38.77, QED 0.65
Compound (SMILES): c1ccc2c(c1)COC21CCN(CCCCc2c[nH]c3ccccc23)CC1
InChIKey: GOIYUNROIAKNAE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor binding site using [3H]8-OH-DPAT. 
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 360.5, ALogP 5.01, HBA 2, HBD 1, PSA 28.26, QED 0.65
Compound (SMILES): COC(=O)/C=C1/C(=O)N2C1S(=O)(=O)[C@@](C)(COC(=O)CSc1nnnn1C)[C@@H]2C(=O)[O-].[Na+]
InChIKey: PMPTYOUJFOJQFI-WRYRMAMHSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P00807
Assay: Inhibitory activity against serine Beta-lactamase TEM derived from Staphylococcus aureus
Measurement: IC50 = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 475.46, ALogP -2.25, HBA 13, HBD 1, PSA 187.95, QED 0.19
Compound (SMILES): CCCCN(CCCC)C(=O)c1cccc(CN2CCN(c3ccccc3OC(C)C)CC2)c1
InChIKey: MPYXUZCMIJMANC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Compound was evaluated for its binding affinity against 5-hydroxytryptamine 1A receptor from rat cerebral cortex
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 465.68, ALogP 5.84, HBA 4, HBD 0, PSA 36.02, QED 0.39
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CCNC3=O
InChIKey: PWARHDUWOJUADN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 216.24, ALogP 1.46, HBA 2, HBD 2, PSA 54.12, QED 0.76
Compound (SMILES): Clc1ccc(OCc2nc3c(OCCCN4CCCCC4)cccc3n2CCCC2CCCNC2)cc1
InChIKey: SHFZELZOQAXTFF-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity at cloned Neuropeptide Y receptor type 1 expressed in AV-12 cells is evaluated.
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 525.14, ALogP 6.3, HBA 6, HBD 1, PSA 51.55, QED 0.28
Compound (SMILES): O=C(c1ccncc1)N1CCC(N2C(=O)CCc3ccccc32)CC1
InChIKey: FCFIXKIPVHSFDC-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Ability to displace [3H]- Arginine Vasopressin (AVP) from its specific binding sites in rat liver (V2 receptor)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 335.41, ALogP 2.67, HBA 3, HBD 0, PSA 53.51, QED 0.85
Compound (SMILES): COc1ccc2[nH]c(C(=O)NCCCC[C@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc3ccccc3)C(N)=O)cc2c1
InChIKey: JNSFETXMWXPRFP-VEVNFNBLSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of specific binding of [125I]BH-CCK-8 in guinea pig cortex
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 866.97, ALogP 3.35, HBA 9, HBD 9, PSA 275.93, QED 0.05
Compound (SMILES): C[C@]1(COC(=O)Cc2ccc(O)c(O)c2)[C@H](C(=O)[O-])N2C(=O)/C(=C/C(=O)[O-])C2S1(=O)=O.[Na+].[Na+]
InChIKey: XZQRONZZBGMCAL-OKOOVYLRSA-L
Target: Beta-lactamase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P00807
Assay: Inhibitory activity against serine Beta-lactamase TEM derived from Staphylococcus aureus
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 455.4, ALogP -1, HBA 9, HBD 4, PSA 195.81, QED 0.18
Compound (SMILES): C[C@]1(COC(=O)Cc2ccc(O)c(O)c2)[C@H](C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)C2S1(=O)=O.[Na+]
InChIKey: OISRDGHGSAOFKW-HQMOCYJASA-M
Target: Beta-lactamase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P00807
Assay: Inhibitory activity against serine Beta-lactamase TEM derived from Staphylococcus aureus
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 488.47, ALogP 0.47, HBA 9, HBD 3, PSA 171.4, QED 0.22
Compound (SMILES): CC(=O)OC[C@@]1(C)[C@H](C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)C2S1(=O)=O.[Na+]
InChIKey: LXDHZRTUYAIKTN-REVAVSARSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P00807
Assay: Inhibitory activity against serine Beta-lactamase TEM derived from Staphylococcus aureus
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 380.38, ALogP -0.16, HBA 7, HBD 1, PSA 130.94, QED 0.43
Compound (SMILES): Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c12
InChIKey: APRRQJCCBSJQOQ-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human recombinant ecto-5'-nucleotidase expressed in african green monkey COS7 cells using adenosine monophosphate as substrate preincubated for 10 mins before substrate addition measured after 10 mins by capillary electrophoresis
Measurement: IC50 = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 319.32, ALogP 0.62, HBA 6, HBD 4, PSA 154.99, QED 0.46
Compound (SMILES): Cc1ccccc1CCC(=O)N[C@@H](Cc1ccccc1)C(=O)CCl
InChIKey: HFKXVGCPIICBSU-SFHVURJKSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory activity against alpha-chymotrypsin (alpha-CT)
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 343.85, ALogP 3.46, HBA 2, HBD 1, PSA 46.17, QED 0.75
Compound (SMILES): CCc1ccc(Cc2cnc(N)nc2N)cc1
InChIKey: XQPXBKQHMJVIHI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) enzyme from rat liver
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 228.3, ALogP 1.79, HBA 4, HBD 2, PSA 77.82, QED 0.84
Compound (SMILES): O=c1c(-c2ccc(Cl)cc2)cccn1C(CN1CCCC1)c1ccccc1
InChIKey: XTHNRGZLGVFIMJ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards delta opioid receptor by the displacement of [125I]deltorphin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.9, ALogP 4.85, HBA 3, HBD 0, PSA 25.24, QED 0.63
Compound (SMILES): O=c1c(-c2ccc(F)cc2)cccn1C(CN1CCCC1)c1ccccc1
InChIKey: OVYHMFCSGFXUKP-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards delta opioid receptor by the displacement of [125I]deltorphin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.45, ALogP 4.34, HBA 3, HBD 0, PSA 25.24, QED 0.67
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: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Affinity against Cholecystokinin type A receptor on guinea pig pancreatic membranes.
Measurement: Ki = 11900 nM (pChEMBL 4.920000076293945)
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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Stimulation of phosphoinositol hydrolysis in the mouse fibroblast cell line A9L-M1 expressing Muscarinic acetylcholine receptor M1.
Measurement: EC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 361.44, ALogP 2.77, HBA 5, HBD 0, PSA 29.02, QED 0.62
Compound (SMILES): COc1ccc(F)cc1-c1cccn(C(CN2CCCC2)c2ccccc2)c1=O
InChIKey: YMQYXUZWOQEIQD-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards delta opioid receptor by the displacement of [125I]deltorphin
Measurement: IC50 = 4350 nM (pChEMBL 5.360000133514404)
Descriptors: MW 392.47, ALogP 4.35, HBA 4, HBD 0, PSA 34.47, QED 0.63
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](CC(C)C)NC(=O)c2cc3ccccc3[nH]2)cc1
InChIKey: SRYPGDMXSHZMAX-NRFANRHFSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity against recombinant human cathepsin L activity
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
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 V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Ability to displace [3H]- Arginine Vasopressin (AVP) from its specific binding sites in rat liver (V2 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: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory activity against alpha-chymotrypsin (alpha-CT)
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
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 V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Ability to displace [3H]- Arginine Vasopressin (AVP) from its specific binding sites in rat liver (V2 receptor)
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory activity against alpha-chymotrypsin (alpha-CT)
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
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: Chymotrypsin-like elastase family member 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P08419
Assay: Inhibitory activity against porcine pancreatic elastase (PPE)
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
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: Experimental pIC50 values for the inhibition of acetylcholinesterase
Measurement: IC50 = 741.31 nM (pChEMBL 6.130000114440918)
Descriptors: MW 302.42, ALogP 5.03, HBA 2, HBD 1, PSA 24.92, QED 0.73
Compound (SMILES): CC(C)Oc1ccccc1C1CCN(Cc2cccc(C(=O)N3CCCCC3)c2)CC1
InChIKey: VYXVWGFEAFGRIW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Compound was evaluated for its binding affinity against 5-hydroxytryptamine 1A receptor from rat cerebral cortex
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), Mus musculus
UniProt: P21836
Assay: Inhibitory activity against acetylcholinesterase in mice at the dose of 3.6 mg/kg via intraperitoneal administration
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 330.47, ALogP 4.61, HBA 3, HBD 1, PSA 41.57, QED 0.74
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCCNc1ccc(OC2CCOCC2)cc1
InChIKey: LHIKIUGGPSXLJE-VWLOTQADSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity against recombinant human cathepsin L activity
Measurement: IC50 = 10000 nM (pChEMBL 5)
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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Stimulation of phosphoinositol hydrolysis in the mouse fibroblast cell line A9L-M1 expressing Muscarinic acetylcholine receptor M1.
Measurement: EC50 = 107 nM (pChEMBL 6.96999979019165)
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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Stimulation of phosphoinositol hydrolysis in the mouse fibroblast cell line A9L-M1 expressing Muscarinic acetylcholine receptor M1.
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
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-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Evaluated for its agonist activity and the binding affinity against human Beta-1 adrenergic receptor in membranes from chinese hamster ovary cell
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 484.62, ALogP 3.16, HBA 7, HBD 4, PSA 126.57, QED 0.29
Compound (SMILES): Nc1c2c(nc3cc([N+](=O)[O-])ccc13)CCCC2
InChIKey: MLEHSJMTNRGDES-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Experimental pIC50 values for the inhibition of acetylcholinesterase
Measurement: IC50 = 28.18 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: Experimental pIC50 values for the inhibition of acetylcholinesterase
Measurement: IC50 = 1584.89 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: Experimental pIC50 values for the inhibition of acetylcholinesterase
Measurement: IC50 = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 322.84, ALogP 5.38, HBA 2, HBD 1, PSA 24.92, QED 0.7
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2cccc(S(=O)(=O)N3CCCCC3)c2)CC1
InChIKey: XSDARYRXXMUVBS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Compound was evaluated for its binding affinity against 5-hydroxytryptamine 1A receptor from rat cerebral cortex
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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Stimulation of phosphoinositol hydrolysis in the mouse fibroblast cell line A9L-M1 expressing Muscarinic acetylcholine receptor M1.
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Stimulation of phosphoinositol hydrolysis in the mouse fibroblast cell line A9L-M1 expressing Muscarinic acetylcholine receptor M1.
Measurement: EC50 = 20.2 nM (pChEMBL 7.699999809265137)
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 serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to inhibit [3H]5-HT reuptake at serotonin transporter from rat brain
Measurement: Ki = 1260 nM (pChEMBL 5.900000095367432)
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 serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to inhibit [3H]5-HT reuptake at serotonin transporter from rat brain
Measurement: Ki = 393 nM (pChEMBL 6.409999847412109)
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: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity against recombinant human cathepsin L activity
Measurement: IC50 = 10000 nM (pChEMBL 5)
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: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory activity against alpha-chymotrypsin (alpha-CT)
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
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 V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Ability to displace [3H]- Arginine Vasopressin (AVP) from its specific binding sites in rat liver (V2 receptor)
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: Binding affinity towards Beta-3 adrenergic receptor
Measurement: EC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 564.6, ALogP 2.66, HBA 8, HBD 5, PSA 154.42, QED 0.15
Compound (SMILES): CCCc1ccccc1N1CCN(Cc2cccc(C(=O)N3CCCCC3)c2)CC1
InChIKey: BHGFOJKWEXFBRE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Compound was evaluated for its binding affinity against 5-hydroxytryptamine 1A receptor from rat cerebral cortex
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
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: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Compound was evaluated for its binding affinity against 5-hydroxytryptamine 1A receptor from rat cerebral cortex
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
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 V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Ability to displace [3H]- Arginine Vasopressin (AVP) from its specific binding sites in rat liver (V2 receptor)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.45, ALogP 3.2, HBA 2, HBD 0, PSA 40.62, QED 0.85
Compound (SMILES): Clc1cc(Cl)cc(C#CCOc2nsnc2C23CC4CC2C3C4)c1
InChIKey: OZBTWMRJMUUMLG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Stimulation of phosphoinositol hydrolysis in the mouse fibroblast cell line A9L-M1 expressing Muscarinic acetylcholine receptor M1.
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
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 serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to inhibit [3H]5-HT reuptake at serotonin transporter from rat brain
Measurement: Ki = 239 nM (pChEMBL 6.619999885559082)
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 serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to inhibit [3H]5-HT reuptake at serotonin transporter from rat brain
Measurement: Ki = 956 nM (pChEMBL 6.019999980926514)
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), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity towards sigma receptor binding site 1 using [3H](+)-pentazocine
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 468.59, ALogP 7.55, HBA 2, HBD 0, PSA 8.17, QED 0.25
Compound (SMILES): Cc1ccc2nc3c(c(NCc4ccccc4)c2c1)CCCC3
InChIKey: QBTINTSOUQAAND-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Experimental pIC50 values for the inhibition of acetylcholinesterase
Measurement: IC50 = 3715.35 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: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Compound was evaluated for its binding affinity against 5-hydroxytryptamine 1A receptor from rat cerebral cortex
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
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: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 285.77, ALogP 3.71, HBA 1, HBD 1, PSA 29.1, QED 0.83
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: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Concentration required for its inhibitory activity against PTB1B phosphatase
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
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: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Concentration required for its inhibitory activity against VHR phosphatase
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
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: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
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: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of specific binding of [125I]BH-CCK-8 in guinea pig cortex
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of human PKAC-alpha
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
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 beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of Protein kinase C beta 1
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
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 guinea pig plasma renin
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 654.77, ALogP 2.89, HBA 9, HBD 4, PSA 155.53, QED 0.24
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: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Concentration required for its inhibitory activity against PTB1B phosphatase
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
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: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Concentration required for its inhibitory activity against PTB1B phosphatase
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
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 V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Ability to displace [3H]- Arginine Vasopressin (AVP) from its specific binding sites in rat liver (V2 receptor)
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Ability to displace [3H]- Arginine Vasopressin (AVP) from its specific binding sites in rat liver (V2 receptor)
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Ability to displace [3H]- Arginine Vasopressin (AVP) from its specific binding sites in rat liver (V2 receptor)
Measurement: IC50 > 100000 nM (pChEMBL 4)
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), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of acetylcholinesterase (AChE) in electric eel (type V-S) by modified radiometric assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
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: Experimental pIC50 values for the inhibition of acetylcholinesterase
Measurement: IC50 = 8128.31 nM (pChEMBL 5.090000152587891)
Descriptors: MW 212.3, ALogP 3, HBA 2, HBD 1, PSA 38.91, QED 0.73
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 low binding affinity towards Dopamine receptor D2 by the displacement of [3H]spiperone radioligand in rat striatal membranes
Measurement: Ki = 49.6 nM (pChEMBL 7.300000190734863)
Descriptors: MW 296.37, ALogP 2.69, HBA 3, HBD 1, PSA 41.57, QED 0.89
Compound (SMILES): CC(=O)NCCCCCCCCOc1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1
InChIKey: XOEBJJNTRTZFHK-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Ability to displace [3H]- Arginine Vasopressin (AVP) from its specific binding sites in rat liver (V2 receptor)
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Concentration required for its inhibitory activity against PTB1B phosphatase
Measurement: IC50 = 96500 nM (pChEMBL 4.010000228881836)
Descriptors: MW 372.57, ALogP 5.55, HBA 3, HBD 1, PSA 63.6, QED 0.47
Compound (SMILES): Oc1nc2ccc(CCN3CCN(c4ccccc4)CC3)cc2s1
InChIKey: VIWOVTLDNLVWAU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Affinity towards 5-hydroxytryptamine 1B receptor in membranes from rat frontal cortex using [3H]5-HT
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
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(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity at dopamine receptor D3 on Sf9 cells by [125I]IABN displacement.
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
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: Binding affinity towards Sigma receptor site 2 in rat brain using [3H]DTG as radioligand
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
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: Binding affinity towards Sigma receptor site 2 in rat brain using [3H]DTG as radioligand
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
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: Binding affinity towards Sigma receptor site 2 in rat brain using [3H]DTG as radioligand
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
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 V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Ability to displace [3H]- Arginine Vasopressin (AVP) from its specific binding sites in rat liver (V2 receptor)
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of binding of [125I]- Bolton-Hunter labeled CCK-8 to CCK-B receptor in the mouse cerebral cortex
Measurement: IC50 = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 479.62, ALogP 4.5, HBA 5, HBD 2, PSA 93.46, QED 0.58
Compound (SMILES): Cc1ccc(CCC(=O)N[C@@H](Cc2ccccc2)C(=O)CCl)cc1
InChIKey: QKRIDFDTGDPMGX-SFHVURJKSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory activity against alpha-chymotrypsin (alpha-CT)
Measurement: IC50 = 97000 nM (pChEMBL 4.010000228881836)
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: Inhibition of [125I]-[Sar1,Ile8]Ang II binding at rat angiotensin II (type 2) receptor.
Measurement: IC50 = 1 nM (pChEMBL 9)
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: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory activity against alpha-chymotrypsin (alpha-CT)
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at human dopamine receptor D2
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 508.45, ALogP 5.54, HBA 4, HBD 1, PSA 52.65, QED 0.33