lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4cccnc4)c3Cl)c2n1.Cl.Cl
InChIKey: MUVHTUJUFQLMEW-IGUOPLJTSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Concentration required to inhibit specific binding of [ 3H]BK (0.06 nM) to Bradykinin receptor B2 in guinea pig ileum membrane preparations by 50%.
Measurement: IC50 = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 535.43, ALogP 5.62, HBA 5, HBD 1, PSA 84.42, QED 0.3
Compound (SMILES): CCc1cccc(N(C)C(=N)Nc2cc(CC)cc(CC)c2Br)c1.Cl
InChIKey: YWVLJWQPMSRFCU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding assay for the sigma receptor sites is performed by utilizing [3H]N,N-di-o-tolylguanidine ([3H]DTG) and guinea pig brain membrane suspensions
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 388.35, ALogP 5.62, HBA 1, HBD 2, PSA 39.12, QED 0.52
Compound (SMILES): Cl.NCCNC(=O)c1cnn(-c2nc(-c3cccc(C(F)(F)F)c3)cs2)c1C(F)(F)F
InChIKey: FWLPVALVBUYPPT-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of thrombin-induced platelet aggregation at 50 uM
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 449.38, ALogP 3.72, HBA 6, HBD 2, PSA 85.83, QED 0.58
Compound (SMILES): Cl.Nc1cccc(OCCCNCC2CCc3ccc(O)cc3O2)c1
InChIKey: JBQUELVYYOJDAP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat striatal Dopamine receptor D2 was determined using the agonist [3H]quinpirole to label the high affinity state (D2 high)
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 328.41, ALogP 2.73, HBA 5, HBD 3, PSA 76.74, QED 0.54
Compound (SMILES): CCc1cccc(N(C)C(=N)Nc2ccccc2Br)c1.Cl
InChIKey: ZETKGTOYSAUJGF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding assay for the sigma receptor sites is performed by utilizing [3H]N,N-di-o-tolylguanidine ([3H]DTG) and guinea pig brain membrane suspensions
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 332.25, ALogP 4.49, HBA 1, HBD 2, PSA 39.12, QED 0.64
Compound (SMILES): CCc1cccc(NC(=N)Nc2cc(SC)cc(CC)c2Cl)c1.Cl
InChIKey: HELYBVKMVREKPG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding assay for the sigma receptor sites is performed by utilizing [3H]N,N-di-o-tolylguanidine ([3H]DTG) and guinea pig brain membrane suspensions
Measurement: IC50 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 347.92, ALogP 5.65, HBA 2, HBD 3, PSA 47.91, QED 0.37
Compound (SMILES): CCc1cccc(N(C)C(=N)Nc2cc(CC)cc(CC)c2Cl)c1.Cl
InChIKey: XNPAAAIPHJPIII-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding assay for the sigma receptor sites is performed by utilizing [3H]N,N-di-o-tolylguanidine ([3H]DTG) and guinea pig brain membrane suspensions
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 343.9, ALogP 5.51, HBA 1, HBD 2, PSA 39.12, QED 0.55
Compound (SMILES): CCc1cccc(N(C)C(=N)Nc2cc(CC)cc(C(F)(F)F)c2Br)c1.Cl
InChIKey: GSFJGGDCKCGFJD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding assay for the sigma receptor sites is performed by utilizing [3H]N,N-di-o-tolylguanidine ([3H]DTG) and guinea pig brain membrane suspensions
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 428.3, ALogP 6.08, HBA 1, HBD 2, PSA 39.12, QED 0.46
Compound (SMILES): Cl.N#CC(c1cccnc1)N1CCN(CCNC(=O)CC(c2ccccc2)c2ccccc2)CC1
InChIKey: JPUROQKGBGSPHK-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Concentration tested in vitro to inhibit PAF-induced maximum aggregation (PAF-Antagonistic activity) by 50%.
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 453.59, ALogP 3.6, HBA 5, HBD 1, PSA 72.26, QED 0.54
Compound (SMILES): Cl.NCCCNC(=O)c1cnn(-c2nc(-c3cccc(C(F)(F)F)c3)cs2)c1C(F)(F)F
InChIKey: NZXYSSSPZGQVFP-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of [125I]fibrinogen binding to human Fibrinogen Receptor.
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 463.41, ALogP 4.11, HBA 6, HBD 2, PSA 85.83, QED 0.43
Compound (SMILES): Cl.NCCCCNC(=O)c1cnn(-c2nc(-c3cccc(C(F)(F)F)c3)cs2)c1C(F)(F)F
InChIKey: BXLKUPRPSVAVQD-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of [125I]fibrinogen binding to human Fibrinogen Receptor.
Measurement: IC50 = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 477.43, ALogP 4.5, HBA 6, HBD 2, PSA 85.83, QED 0.39
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2cccc(CN3CCCCC3=O)n2)CC1.Cl
InChIKey: XZTXUGMHNLJGSF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity was determined against Dopamine receptor D2 using [3H]spiperone
Measurement: Ki = 2415 nM (pChEMBL 5.619999885559082)
Descriptors: MW 422.57, ALogP 3.7, HBA 5, HBD 0, PSA 48.91, QED 0.68
Compound (SMILES): COc1cc2ncnc(Nc3cc(OC)c(OC)c(OC)c3)c2cc1OC.Cl
InChIKey: WMNKNJMZZZHKMH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 lck tyrosine kinase
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 371.39, ALogP 3.42, HBA 8, HBD 1, PSA 83.96, QED 0.68
Compound (SMILES): CC(NCC(=O)N1CCN(C(C#N)c2cccnc2)CC1)c1ccccc1.Cl
InChIKey: GRPBQCXWXZCPQH-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Concentration tested in vitro to inhibit PAF-induced maximum aggregation (PAF-Antagonistic activity) by 50%.
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 363.46, ALogP 2.14, HBA 5, HBD 1, PSA 72.26, QED 0.85
Compound (SMILES): Cl.c1ccc2c(NCCCCCCCCCNc3c4c(nc5ccccc35)CCCC4)ccnc2c1
InChIKey: ZNHSZBLOQQUFGV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase activity in rat cerebral cortex homogenate, in the presence of a specific butyrylcholinesterase (BChE) inhibitor; ethopropazine
Measurement: IC50 = 38.7 nM (pChEMBL 7.409999847412109)
Descriptors: MW 466.67, ALogP 7.92, HBA 4, HBD 2, PSA 49.84, QED 0.21
Compound (SMILES): C=CCOc1cccc(C2(O)c3ccccc3C3=NCCCN32)c1.Cl
InChIKey: BPECPXIFGVYSCQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to displace [3H]WIN-35428 from Dopamine Transporter of rat striatal membrane
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 320.39, ALogP 2.91, HBA 4, HBD 1, PSA 45.06, QED 0.88
Compound (SMILES): Cl.OC1(c2ccc3c(c2)OCO3)c2ccccc2C2=NCCCN21
InChIKey: YEPHLOVPJHBBRN-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to displace [3H]WIN-35428 from Dopamine Transporter of rat striatal membrane
Measurement: IC50 = 1.94 nM (pChEMBL 8.710000038146973)
Descriptors: MW 308.34, ALogP 2.07, HBA 5, HBD 1, PSA 54.29, QED 0.88
Compound (SMILES): Cl.N#CC(c1ccncc1)N1CCN(CCNC(c2ccccc2)c2ccccc2)CC1
InChIKey: CGHFMVSEHYZYIM-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Concentration tested in vitro to inhibit PAF-induced maximum aggregation (PAF-Antagonistic activity) by 50%.
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 411.55, ALogP 3.64, HBA 5, HBD 1, PSA 55.19, QED 0.61
Compound (SMILES): COc1cc(C(=O)N2CCN(C(C#N)c3ccccn3)CC2)cc(OC)c1OC.Cl
InChIKey: VRLIKXKUOVKNLX-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Concentration tested in vitro to inhibit PAF-induced maximum aggregation (PAF-Antagonistic activity) by 50%.
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 396.45, ALogP 2.13, HBA 7, HBD 0, PSA 87.92, QED 0.74
Compound (SMILES): Cl.N#CC(c1cccnc1)N1CCN(C(=O)CN(Cc2ccccc2)Cc2ccccc2)CC1
InChIKey: MVVAEYVTJRNXMS-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Concentration tested in vitro to inhibit PAF-induced maximum aggregation (PAF-Antagonistic activity) by 50%.
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 439.56, ALogP 3.49, HBA 5, HBD 0, PSA 63.47, QED 0.54
Compound (SMILES): COc1cc2ncnc(Nc3ccc4c(c3)CCC4)c2cc1OC.Cl
InChIKey: WNJDJYFVFNYCDF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase in Jurkat cells where p56lck autophosphorylation is inhibited.
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 321.38, ALogP 3.88, HBA 5, HBD 1, PSA 56.27, QED 0.79
Compound (SMILES): CCCN(CCCCN1C(=O)CC2(CCCC2)CC1=O)[C@H]1CCc2c(F)ccc(OC)c2C1.Cl
InChIKey: CNFAQYMUXZNLGK-BDQAORGHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against rat hippocampal 5-hydroxytryptamine 1A (5-HT1A) receptor determined using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 458.62, ALogP 4.89, HBA 4, HBD 0, PSA 49.85, QED 0.39
Compound (SMILES): Cl.O=C(CC(c1ccccc1)c1ccccc1)N1CCN(C(=O)c2ccncc2)CC1
InChIKey: DLQKKOFCZRQLHE-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Concentration tested in vitro to inhibit PAF-induced maximum aggregation (PAF-Antagonistic activity) by 50%.
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 399.49, ALogP 3.59, HBA 3, HBD 0, PSA 53.51, QED 0.66
Compound (SMILES): CC(c1ccccc1)N(C)CC(=O)N1CCN(C(C#N)c2cccnc2)CC1.Cl
InChIKey: MFTQGPXLMCCQQX-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Concentration tested in vitro to inhibit PAF-induced maximum aggregation (PAF-Antagonistic activity) by 50%.
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 377.49, ALogP 2.48, HBA 5, HBD 0, PSA 63.47, QED 0.77
Compound (SMILES): Cl.c1ccc2c(NCCCCCCCNc3c4c(nc5ccccc35)CCCC4)ccnc2c1
InChIKey: JYXZEERFVKMSBS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase activity in rat cerebral cortex homogenate, in the presence of a specific butyrylcholinesterase (BChE) inhibitor; ethopropazine
Measurement: IC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 438.62, ALogP 7.14, HBA 4, HBD 2, PSA 49.84, QED 0.26
Compound (SMILES): COc1cc2ncnc(NCc3ccccc3)c2cc1OC.Cl
InChIKey: JVWPVUQQOSWLGC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase in Jurkat cells where p56lck autophosphorylation is inhibited.
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 295.34, ALogP 3.26, HBA 5, HBD 1, PSA 56.27, QED 0.78
Compound (SMILES): CC(=O)Nc1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(C)c(COc3cccc4ccc(C)nc34)c2C)cn1.Cl.Cl
InChIKey: HIEUPZYPDIPDNU-LPMXOWGUSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Concentration required to inhibit specific binding of [ 3H]BK (0.06 nM) to Bradykinin receptor B2 in guinea pig ileum membrane preparations by 50%.
Measurement: IC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 551.65, ALogP 4.88, HBA 6, HBD 2, PSA 113.52, QED 0.29
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccn4c(Br)c(C)nc34)c2Cl)cn1.Cl.Cl
InChIKey: BYWWEFSQWUWBCX-FCVAESPPSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Concentration required to inhibit specific binding of [3H]BK at 0.06 nM to Bradykinin receptor B2 in guinea pig ileum membrane preparations by 50%.
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 660.36, ALogP 4.84, HBA 7, HBD 2, PSA 117.93, QED 0.25
Compound (SMILES): Cl.N#CC(c1cccnc1)N1CCN(C(=O)CNC(c2ccccc2)c2ccccc2)CC1
InChIKey: XGDWTQSBHYAMGO-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Concentration tested in vitro to inhibit PAF-induced maximum aggregation (PAF-Antagonistic activity) by 50%.
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 425.54, ALogP 3.17, HBA 5, HBD 1, PSA 72.26, QED 0.63
Compound (SMILES): Cl.N#CC(c1cccnc1)N1CCN(C(=O)CNC(Cc2ccccc2)c2ccccc2)CC1
InChIKey: GVUANOUOFMHRPI-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Concentration tested in vitro to inhibit PAF-induced maximum aggregation (PAF-Antagonistic activity) by 50%.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 439.56, ALogP 3.36, HBA 5, HBD 1, PSA 72.26, QED 0.58
Compound (SMILES): Cl.NCCCCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: DHVVDUOZKPRGRE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase activity in rat cerebral cortex homogenate, in the presence of a specific butyrylcholinesterase (BChE) inhibitor; ethopropazine
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 339.53, ALogP 5.21, HBA 3, HBD 2, PSA 50.94, QED 0.58
Compound (SMILES): Cl.c1ccc2c(NCCCCCCCNc3ccncc3)c3c(nc2c1)CCCC3
InChIKey: MMKFHTQZGUXLBE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase activity in rat cerebral cortex homogenate, in the presence of a specific butyrylcholinesterase (BChE) inhibitor; ethopropazine
Measurement: IC50 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 388.56, ALogP 5.98, HBA 4, HBD 2, PSA 49.84, QED 0.42
Compound (SMILES): Cl.c1ccc2c(NCCCCCCCCNc3c4c(nc5ccccc35)CCCC4)ccnc2c1
InChIKey: LLBWIYUIYOFYFV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase activity in rat cerebral cortex homogenate, in the presence of a specific butyrylcholinesterase (BChE) inhibitor; ethopropazine
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 452.65, ALogP 7.53, HBA 4, HBD 2, PSA 49.84, QED 0.23
Compound (SMILES): COc1cc2nc(Cl)nc(Nc3cc(OC)c(OC)c(OC)c3)c2cc1OC.Cl
InChIKey: CIXGFIGFKIGPAP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase in Jurkat cells where p56lck autophosphorylation is inhibited.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 405.84, ALogP 4.07, HBA 8, HBD 1, PSA 83.96, QED 0.59
Compound (SMILES): CCc1cccc(NC(=N)Nc2cc(Br)cc(CC)c2Br)c1.Cl
InChIKey: KAQUGPXSDXYOSA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding assay for the sigma receptor sites is performed by utilizing [3H]N,N-di-o-tolylguanidine ([3H]DTG) and guinea pig brain membrane suspensions
Measurement: IC50 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 425.17, ALogP 5.8, HBA 1, HBD 3, PSA 47.91, QED 0.43
Compound (SMILES): Cl.c1ccc2c(NCCCCCCCCCCCCNc3ccncc3)c3c(nc2c1)CCCC3
InChIKey: XEYLKIZMZMOEAD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase activity in rat cerebral cortex homogenate, in the presence of a specific butyrylcholinesterase (BChE) inhibitor; ethopropazine
Measurement: IC50 = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 458.69, ALogP 7.93, HBA 4, HBD 2, PSA 49.84, QED 0.23
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2cc(C(=O)N3CCCCC3)cs2)CC1.Cl
InChIKey: OIEFIANSJNOBPN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity was determined against Dopamine receptor D2 using [3H]spiperone
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 427.61, ALogP 4.48, HBA 5, HBD 0, PSA 36.02, QED 0.68
Compound (SMILES): COc1ccc2ncnc(Nc3cc(OC)c(OC)c(OC)c3)c2c1.Cl
InChIKey: QMAUSGZWIZJPFT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase in Jurkat cells where p56lck autophosphorylation is inhibited.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 341.37, ALogP 3.41, HBA 7, HBD 1, PSA 74.73, QED 0.74
Compound (SMILES): CCc1cccc(N(C)C(=N)Nc2cc(CC)cc(OC(F)(F)F)c2Br)c1.Cl
InChIKey: MGQMMQBBRZGBTD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding assay for the sigma receptor sites is performed by utilizing [3H]N,N-di-o-tolylguanidine ([3H]DTG) and guinea pig brain membrane suspensions
Measurement: IC50 = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 444.3, ALogP 5.96, HBA 2, HBD 2, PSA 48.35, QED 0.44
Compound (SMILES): CCc1cccc(NC(=N)Nc2cc(C)cc(CC)c2Cl)c1.Cl
InChIKey: UWFTYVCIRRAMBZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding assay for the sigma receptor sites is performed by utilizing [3H]N,N-di-o-tolylguanidine ([3H]DTG) and guinea pig brain membrane suspensions
Measurement: IC50 = 30.7 nM (pChEMBL 7.510000228881836)
Descriptors: MW 315.85, ALogP 5.23, HBA 1, HBD 3, PSA 47.91, QED 0.53
Compound (SMILES): Cl.N#CC(c1cccnc1)N1CCN(CCC(c2ccccc2)c2ccccc2)CC1
InChIKey: CBKUSTUOZZYUMO-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Concentration tested in vitro to inhibit PAF-induced maximum aggregation (PAF-Antagonistic activity) by 50%.
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 396.54, ALogP 4.49, HBA 4, HBD 0, PSA 43.16, QED 0.59
Compound (SMILES): CN(C)CCCCCCCNc1c2c(nc3ccccc13)CCCC2.Cl
InChIKey: BIGLGTIIYAHYSX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase activity in rat cerebral cortex homogenate, in the presence of a specific butyrylcholinesterase (BChE) inhibitor; ethopropazine
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 339.53, ALogP 5.04, HBA 3, HBD 1, PSA 28.16, QED 0.65
Compound (SMILES): Cl.O=C(O)[C@@H]1CCCN(CCOCC=C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1
InChIKey: UVEVGEMNJRVUDN-FSRHSHDFSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: In vitro inhibition of [3H]GABA uptake in rat synaptosomes
Measurement: IC50 = 955 nM (pChEMBL 6.019999980926514)
Descriptors: MW 434.36, ALogP 5.24, HBA 3, HBD 1, PSA 49.77, QED 0.58
Compound (SMILES): CCc1cccc(NC(=N)Nc2cc(Cl)cc(Cl)c2)c1.Cl
InChIKey: UXVLFFLUOXMTNZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding assay for the sigma receptor sites is performed by utilizing [3H]N,N-di-o-tolylguanidine ([3H]DTG) and guinea pig brain membrane suspensions
Measurement: IC50 = 69.9 nM (pChEMBL 7.159999847412109)
Descriptors: MW 308.21, ALogP 5.01, HBA 1, HBD 3, PSA 47.91, QED 0.55
Compound (SMILES): Cc1ccccc1/C(=C/COCCN1CCC[C@@H](C(=O)O)C1)c1ccccc1.Cl
InChIKey: SIIPFGMKKDNUNA-KCFKZHOMSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: In vitro inhibition of [3H]GABA uptake in rat synaptosomes
Measurement: IC50 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 379.5, ALogP 4.24, HBA 3, HBD 1, PSA 49.77, QED 0.7
Compound (SMILES): COc1cc2ncnc(N(C)c3ccc(Cl)cc3)c2cc1OC.Cl
InChIKey: JHTXJTIBWNCKQK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Antagonism towards Epidermal growth factor receptor
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 329.79, ALogP 4.07, HBA 5, HBD 0, PSA 47.48, QED 0.72
Compound (SMILES): CCc1cccc(N(C)C(=N)Nc2cc(Cl)cc(SC)c2Cl)c1.Cl
InChIKey: AOWUHJUTLOYJCL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding assay for the sigma receptor sites is performed by utilizing [3H]N,N-di-o-tolylguanidine ([3H]DTG) and guinea pig brain membrane suspensions
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 368.33, ALogP 5.76, HBA 2, HBD 2, PSA 39.12, QED 0.41
Compound (SMILES): CCc1cccc(N(C)C(=N)Nc2cc(Br)cc(SC)c2Br)c1.Cl
InChIKey: PVNWIYTTYRRYGT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding assay for the sigma receptor sites is performed by utilizing [3H]N,N-di-o-tolylguanidine ([3H]DTG) and guinea pig brain membrane suspensions
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 457.24, ALogP 5.98, HBA 2, HBD 2, PSA 39.12, QED 0.34
Compound (SMILES): Cc1cccc2c(NCCCCCCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc12)CCCC3.Cl
InChIKey: AWFIWUFRHCAXMF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase activity in rat cerebral cortex homogenate, in the presence of a specific butyrylcholinesterase (BChE) inhibitor; ethopropazine
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 506.74, ALogP 8.32, HBA 4, HBD 2, PSA 49.84, QED 0.21
Compound (SMILES): COc1cc(Nc2ncnc3c(OC)c(OC)c(OC)cc23)cc(OC)c1OC.Cl
InChIKey: AORDWUVOZGCMIZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase in Jurkat cells where p56lck autophosphorylation is inhibited.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 401.42, ALogP 3.43, HBA 9, HBD 1, PSA 93.19, QED 0.61
Compound (SMILES): CCc1cccc(NC(=N)Nc2ccc(Cl)c(Cl)c2)c1.Cl
InChIKey: RAUDNUHZAXDFFS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding assay for the sigma receptor sites is performed by utilizing [3H]N,N-di-o-tolylguanidine ([3H]DTG) and guinea pig brain membrane suspensions
Measurement: IC50 = 31.8 nM (pChEMBL 7.5)
Descriptors: MW 308.21, ALogP 5.01, HBA 1, HBD 3, PSA 47.91, QED 0.55
Compound (SMILES): CCc1cccc(NC(=N)Nc2ccc(Cl)cc2)c1.Cl
InChIKey: VIIFPBWIGGTWSC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding assay for the sigma receptor sites is performed by utilizing [3H]N,N-di-o-tolylguanidine ([3H]DTG) and guinea pig brain membrane suspensions
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 273.77, ALogP 4.36, HBA 1, HBD 3, PSA 47.91, QED 0.57
Compound (SMILES): CCc1cccc(NC(=N)Nc2c(Cl)cccc2Cl)c1.Cl
InChIKey: HCULZJHUMXBCIY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding assay for the sigma receptor sites is performed by utilizing [3H]N,N-di-o-tolylguanidine ([3H]DTG) and guinea pig brain membrane suspensions
Measurement: IC50 = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 308.21, ALogP 5.01, HBA 1, HBD 3, PSA 47.91, QED 0.55
Compound (SMILES): Cl.c1ccc2c(NCCCCCCCCCNc3ccncc3)c3c(nc2c1)CCCC3
InChIKey: LLHDJHAXNVOUND-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase activity in rat cerebral cortex homogenate, in the presence of a specific butyrylcholinesterase (BChE) inhibitor; ethopropazine
Measurement: IC50 = 83.6 nM (pChEMBL 7.079999923706055)
Descriptors: MW 416.61, ALogP 6.76, HBA 4, HBD 2, PSA 49.84, QED 0.32
Compound (SMILES): COc1cc2ncnc(N(C)c3ccccc3)c2cc1OC.Cl
InChIKey: LPXMNVUTNCZLBT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor autophosphorylation.
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 295.34, ALogP 3.41, HBA 5, HBD 0, PSA 47.48, QED 0.74
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2ccc(C(=O)N3CCCCC3)n2C)CC1.Cl
InChIKey: SLVQVLBQVHBUSY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity was determined against Dopamine receptor D2 using [3H]spiperone
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 424.59, ALogP 3.76, HBA 5, HBD 0, PSA 40.95, QED 0.71
Compound (SMILES): Cl.c1ccc2c(NCCCCCCCCNc3ccncc3)c3c(nc2c1)CCCC3
InChIKey: OVPRELDLUCICOG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase activity in rat cerebral cortex homogenate, in the presence of a specific butyrylcholinesterase (BChE) inhibitor; ethopropazine
Measurement: IC50 = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 402.59, ALogP 6.37, HBA 4, HBD 2, PSA 49.84, QED 0.37
Compound (SMILES): CCc1cccc(N(C)C(=N)Nc2cc(Br)cc(S(C)(=O)=O)c2Br)c1.Cl
InChIKey: OVCLKXQQGAXMDE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding assay for the sigma receptor sites is performed by utilizing [3H]N,N-di-o-tolylguanidine ([3H]DTG) and guinea pig brain membrane suspensions
Measurement: IC50 = 3378 nM (pChEMBL 5.46999979019165)
Descriptors: MW 489.23, ALogP 4.66, HBA 3, HBD 2, PSA 73.26, QED 0.48
Compound (SMILES): Cl.c1ccc2c(NCCCCCCCCCCNc3ccncc3)c3c(nc2c1)CCCC3
InChIKey: QOIONERWUAEEJX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase activity in rat cerebral cortex homogenate, in the presence of a specific butyrylcholinesterase (BChE) inhibitor; ethopropazine
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 430.64, ALogP 7.15, HBA 4, HBD 2, PSA 49.84, QED 0.28
Compound (SMILES): CCc1cccc(N(C)C(=N)Nc2cc(C(F)(F)F)cc(CC)c2Br)c1.Cl
InChIKey: RJNVBTCQJDRRNN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding assay for the sigma receptor sites is performed by utilizing [3H]N,N-di-o-tolylguanidine ([3H]DTG) and guinea pig brain membrane suspensions
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 428.3, ALogP 6.08, HBA 1, HBD 2, PSA 39.12, QED 0.46
Compound (SMILES): Cl.O=C(c1ccc(CN2CCN(c3cccc4ccoc34)CC2)s1)N1CCCCC1
InChIKey: YGLIUTRVNRHXPM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity was determined against Dopamine receptor D2 using [3H]spiperone
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 409.56, ALogP 4.44, HBA 5, HBD 0, PSA 39.93, QED 0.64
Compound (SMILES): Br.O=C(CC1CCN(CC2CC2)CC1)c1ccc(-c2ccccc2)cc1
InChIKey: GAVAABUMEPVDJB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: In vitro binding affinity for the mouse sigma opioid receptor
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 333.48, ALogP 5.05, HBA 2, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2cc(C(=O)N3CCCCCC3)cs2)CC1.Cl
InChIKey: MMFRGMRSZIXVND-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity was determined against Dopamine receptor D2 using [3H]spiperone
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 441.64, ALogP 4.87, HBA 5, HBD 0, PSA 36.02, QED 0.64
Compound (SMILES): Cl.O=C(O)[C@@H]1CCCN(CCOCCC(c2ccc(F)cc2)c2cccc(F)c2)C1
InChIKey: RAAQOFDWUJIYDD-AQURJOKPSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: In vitro inhibition of [3H]GABA uptake in rat synaptosomes
Measurement: IC50 = 675 nM (pChEMBL 6.170000076293945)
Descriptors: MW 403.47, ALogP 4.3, HBA 3, HBD 1, PSA 49.77, QED 0.63
Compound (SMILES): CN1CCC=C(c2nsnc2OCCOCCOCCOCCO)C1.Cl
InChIKey: ASRHWSTTYDTPRV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of [3H](R)-QNB to Muscarinic acetylcholine receptor M1 expressed in A9 L cells
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 373.48, ALogP 0.68, HBA 9, HBD 1, PSA 86.17, QED 0.51
Compound (SMILES): CCc1cccc(NC(=N)Nc2cccc(Br)c2)c1.Cl
InChIKey: FGSHNSGUJYIPIQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding assay for the sigma receptor sites is performed by utilizing [3H]N,N-di-o-tolylguanidine ([3H]DTG) and guinea pig brain membrane suspensions
Measurement: IC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 318.22, ALogP 4.47, HBA 1, HBD 3, PSA 47.91, QED 0.58
Compound (SMILES): CCOC(=O)C1(c2ccccc2)CCN(C)CC1.Cl
InChIKey: WCNLCIJMFAJCPX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to rat dopamine transporter
Measurement: Ki = 17800 nM (pChEMBL 4.75)
Descriptors: MW 247.34, ALogP 2.21, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): CCc1cccc(N(C)C(=N)N(C)c2cc(CC)ccc2Cl)c1.Cl
InChIKey: RZQXCDGAQUSZBL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding assay for the sigma receptor sites is performed by utilizing [3H]N,N-di-o-tolylguanidine ([3H]DTG) and guinea pig brain membrane suspensions
Measurement: IC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 329.88, ALogP 4.97, HBA 1, HBD 1, PSA 30.33, QED 0.63
Compound (SMILES): CN1CCC=C(c2nsnc2OCCCCCCCCCCCCO)C1.Cl
InChIKey: VUTKBVZTSXWIQM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of [3H](R)-QNB to Muscarinic acetylcholine receptor M1 expressed in A9 L cells
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 381.59, ALogP 4.53, HBA 6, HBD 1, PSA 58.48, QED 0.48
Compound (SMILES): CCc1cccc(N(C)C(=N)Nc2cc(CC)cc(SC)c2Cl)c1.Cl
InChIKey: VYLCPOQZVLAOEM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding assay for the sigma receptor sites is performed by utilizing [3H]N,N-di-o-tolylguanidine ([3H]DTG) and guinea pig brain membrane suspensions
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 361.94, ALogP 5.67, HBA 2, HBD 2, PSA 39.12, QED 0.41
Compound (SMILES): Cl.OCCCNCC1CCc2ccccc2O1
InChIKey: JUKQXQAIODMUQU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat striatal Dopamine receptor D2 was determined using the agonist [3H]quinpirole to label the high affinity state (D2 high)
Measurement: Ki = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 221.3, ALogP 1.35, HBA 3, HBD 2, PSA 41.49, QED 0.74
Compound (SMILES): CCc1cccc(N(C)C(=N)Nc2cc(CC)cc(C(F)(F)F)c2Cl)c1.Cl
InChIKey: WLLWKYFAIHFWBS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding assay for the sigma receptor sites is performed by utilizing [3H]N,N-di-o-tolylguanidine ([3H]DTG) and guinea pig brain membrane suspensions
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 383.85, ALogP 5.97, HBA 1, HBD 2, PSA 39.12, QED 0.5
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(NC(=O)c2cccnc2)cc1-c1ccccc1)C(=O)O.Cl
InChIKey: IUEJPEUIAUVTQD-BOXHHOBZSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: In vitro inhibition of farnesyltransferase from bovine brain
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 449.53, ALogP 3.94, HBA 5, HBD 3, PSA 108.39, QED 0.46
Compound (SMILES): Cl.O=C(O)[C@@H]1CCCN(CCCCOCCN(c2ccccc2)c2ccccc2)C1
InChIKey: GLTPZVKMSBUXJQ-ZMBIFBSDSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: In vitro inhibition of [3H]GABA uptake in rat synaptosomes
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 396.53, ALogP 4.42, HBA 4, HBD 1, PSA 53.01, QED 0.57
Compound (SMILES): CCc1cccc(NC(=N)Nc2ccccc2Cl)c1.Cl
InChIKey: YHQINYBPDYMRRH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding assay for the sigma receptor sites is performed by utilizing [3H]N,N-di-o-tolylguanidine ([3H]DTG) and guinea pig brain membrane suspensions
Measurement: IC50 = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 273.77, ALogP 4.36, HBA 1, HBD 3, PSA 47.91, QED 0.57
Compound (SMILES): CCc1cccc(N(C)C(=N)Nc2cc(SC)cc(SC)c2Br)c1.Cl
InChIKey: LKDQEBPNENMKBD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding assay for the sigma receptor sites is performed by utilizing [3H]N,N-di-o-tolylguanidine ([3H]DTG) and guinea pig brain membrane suspensions
Measurement: IC50 = 1034 nM (pChEMBL 5.989999771118164)
Descriptors: MW 424.43, ALogP 5.94, HBA 3, HBD 2, PSA 39.12, QED 0.35
Compound (SMILES): CCc1cccc(N(C)C(=N)Nc2cc(SC)cc(SC)c2Cl)c1.Cl
InChIKey: XSNBYAYCLAVWLE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding assay for the sigma receptor sites is performed by utilizing [3H]N,N-di-o-tolylguanidine ([3H]DTG) and guinea pig brain membrane suspensions
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 379.98, ALogP 5.83, HBA 3, HBD 2, PSA 39.12, QED 0.39
Compound (SMILES): CCc1cccc(N(C)C(=N)Nc2cc(Br)cc(CC)c2Br)c1.Cl
InChIKey: HKQQHCLIVUUEAS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding assay for the sigma receptor sites is performed by utilizing [3H]N,N-di-o-tolylguanidine ([3H]DTG) and guinea pig brain membrane suspensions
Measurement: IC50 = 40.2 nM (pChEMBL 7.400000095367432)
Descriptors: MW 439.2, ALogP 5.82, HBA 1, HBD 2, PSA 39.12, QED 0.47
Compound (SMILES): CCc1cccc(NC(=N)Nc2ccccc2C)c1.Cl
InChIKey: MKJGYAHGAVGJCF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding assay for the sigma receptor sites is performed by utilizing [3H]N,N-di-o-tolylguanidine ([3H]DTG) and guinea pig brain membrane suspensions
Measurement: IC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 253.35, ALogP 4.02, HBA 1, HBD 3, PSA 47.91, QED 0.57
Compound (SMILES): CCc1cccc(N(C)C(=N)Nc2cc(C)cc(CC)c2Cl)c1.Cl
InChIKey: AXQMZSINRQVQOY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding assay for the sigma receptor sites is performed by utilizing [3H]N,N-di-o-tolylguanidine ([3H]DTG) and guinea pig brain membrane suspensions
Measurement: IC50 = 45.3 nM (pChEMBL 7.340000152587891)
Descriptors: MW 329.88, ALogP 5.26, HBA 1, HBD 2, PSA 39.12, QED 0.59
Compound (SMILES): CCc1cccc(N(C)C(=N)Nc2ccc(Cl)c(Cl)c2)c1.Cl
InChIKey: RXUMPJYLBWNLEI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding assay for the sigma receptor sites is performed by utilizing [3H]N,N-di-o-tolylguanidine ([3H]DTG) and guinea pig brain membrane suspensions
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 322.24, ALogP 5.04, HBA 1, HBD 2, PSA 39.12, QED 0.61
Compound (SMILES): Cc1ccccc1C(=CCOCCCN1CCC[C@@H](C(=O)O)C1)c1ccccc1C.Cl
InChIKey: WQDBGUHYVRQVMC-VZYDHVRKSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: In vitro inhibition of [3H]GABA uptake in rat synaptosomes
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 407.55, ALogP 4.94, HBA 3, HBD 1, PSA 49.77, QED 0.6
Compound (SMILES): CCN(c1ccccc1)c1ncnc2cc(OC)c(OC)cc12.Cl
InChIKey: ADNCIQVAAFFSDO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Antagonism towards Epidermal growth factor receptor
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 309.37, ALogP 3.81, HBA 5, HBD 0, PSA 47.48, QED 0.72
Compound (SMILES): COc1cc2ncnc(N3CCc4ccccc43)c2cc1OC.Cl
InChIKey: BIVJKOFADODEAF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Antagonism towards Epidermal growth factor receptor
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 307.35, ALogP 3.34, HBA 5, HBD 0, PSA 47.48, QED 0.74
Compound (SMILES): CCc1cccc(N(C)C(=N)Nc2cc(Br)cc([S+](C)[O-])c2Br)c1.Cl
InChIKey: WDYOYZUYUJQBEY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding assay for the sigma receptor sites is performed by utilizing [3H]N,N-di-o-tolylguanidine ([3H]DTG) and guinea pig brain membrane suspensions
Measurement: IC50 = 1947 nM (pChEMBL 5.710000038146973)
Descriptors: MW 473.23, ALogP 4.99, HBA 2, HBD 2, PSA 62.18, QED 0.37
Compound (SMILES): CCc1cccc(N(C)C(=N)Nc2cccc3ccccc23)c1.Cl
InChIKey: CKAKVKWRMCAYJD-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 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 303.41, ALogP 4.89, HBA 1, HBD 2, PSA 39.12, QED 0.53
Compound (SMILES): CCc1cccc(N(C)C(=N)Nc2cc(CC)cc(CC)c2F)c1.Cl
InChIKey: IUMRBGCFHAJLII-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding assay for the sigma receptor sites is performed by utilizing [3H]N,N-di-o-tolylguanidine ([3H]DTG) and guinea pig brain membrane suspensions
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 327.45, ALogP 5, HBA 1, HBD 2, PSA 39.12, QED 0.6
Compound (SMILES): CCc1cccc(NC(=N)Nc2cc(CC)cc(CC)c2Br)c1.Cl
InChIKey: QFKXUDOAENOBQU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding assay for the sigma receptor sites is performed by utilizing [3H]N,N-di-o-tolylguanidine ([3H]DTG) and guinea pig brain membrane suspensions
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 374.33, ALogP 5.6, HBA 1, HBD 3, PSA 47.91, QED 0.47
Compound (SMILES): CCOCCOCCOCCOc1nsnc1C1=CCCN(C)C1.Cl
InChIKey: XFADLLPVYYOQBX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of [3H](R)-QNB to Muscarinic acetylcholine receptor M1 expressed in A9 L cells
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 357.48, ALogP 1.71, HBA 8, HBD 0, PSA 65.94, QED 0.53
Compound (SMILES): Cl.O=C(O)[C@@H]1CCCN(CCCCCCC=C(c2ccccc2)c2ccccc2)C1
InChIKey: NUAGCLPYDCDMBM-GJFSDDNBSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: In vitro inhibition of [3H]GABA uptake in rat synaptosomes
Measurement: IC50 = 1359 nM (pChEMBL 5.869999885559082)
Descriptors: MW 391.56, ALogP 5.87, HBA 2, HBD 1, PSA 40.54, QED 0.52
Compound (SMILES): COc1cc2ncnc(Nc3ccccc3)c2cc1OC.Cl
InChIKey: JRDRXNJUOHNEAQ-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Inhibition of human NOD1 expressed in HEK-Blue hNOD1 cells coexpressing NF-kappaB-inducible SEAP reporter gene assessed as inhibition of NF-kappaB transcriptional activity by measuring decrease in SEAP activity preincubated for 30 mins followed by C12-iE-DAP addition and measured after 18 hrs by absorbance based spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 281.31, ALogP 3.39, HBA 5, HBD 1, PSA 56.27, QED 0.79
Compound (SMILES): Cl.O=C(O)[C@@H]1CCCN(CCCCC=C(c2ccccc2)c2ccccc2)C1
InChIKey: BMYKMXNDWNEIHJ-VZYDHVRKSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: In vitro inhibition of [3H]GABA uptake in rat synaptosomes
Measurement: IC50 = 2256 nM (pChEMBL 5.650000095367432)
Descriptors: MW 363.5, ALogP 5.09, HBA 2, HBD 1, PSA 40.54, QED 0.66
Compound (SMILES): Cl.O=C(O)[C@@H]1CCCN(CCCCCN(c2ccccc2)c2ccccc2)C1
InChIKey: ZLCSEXDMBHZNOE-VEIFNGETSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: In vitro inhibition of [3H]GABA uptake in rat synaptosomes
Measurement: IC50 = 1381 nM (pChEMBL 5.860000133514404)
Descriptors: MW 366.51, ALogP 4.79, HBA 3, HBD 1, PSA 43.78, QED 0.65
Compound (SMILES): CCc1cccc(N(C)C(=N)N(C)c2cc(Br)ccc2Br)c1.Cl
InChIKey: YSAUAMZLEULSPO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding assay for the sigma receptor sites is performed by utilizing [3H]N,N-di-o-tolylguanidine ([3H]DTG) and guinea pig brain membrane suspensions
Measurement: IC50 = 381 nM (pChEMBL 6.420000076293945)
Descriptors: MW 425.17, ALogP 5.28, HBA 1, HBD 1, PSA 30.33, QED 0.54
Compound (SMILES): CCc1cccc(NC(=N)Nc2cc(CC)cc(CC)c2Cl)c1.Cl
InChIKey: RQJMAWZPBTZWJU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding assay for the sigma receptor sites is performed by utilizing [3H]N,N-di-o-tolylguanidine ([3H]DTG) and guinea pig brain membrane suspensions
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 329.88, ALogP 5.49, HBA 1, HBD 3, PSA 47.91, QED 0.5
Compound (SMILES): CCc1cccc(NC(=N)Nc2cc(CC)cc(CC)c2F)c1.Cl
InChIKey: CRRNAZSVQWRLQV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding assay for the sigma receptor sites is performed by utilizing [3H]N,N-di-o-tolylguanidine ([3H]DTG) and guinea pig brain membrane suspensions
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 313.42, ALogP 4.97, HBA 1, HBD 3, PSA 47.91, QED 0.54
Compound (SMILES): COc1ccc(Nc2ncnc3cc(OC)c(OC)cc23)cc1.Cl
InChIKey: GLGIDXDEFGCVLP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase in Jurkat cells where p56lck autophosphorylation is inhibited.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 311.34, ALogP 3.4, HBA 6, HBD 1, PSA 65.5, QED 0.78
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2ccc(CN3CCCCC3=O)s2)CC1.Cl
InChIKey: SHPZLDOPZPEAML-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity was determined against Dopamine receptor D2 using [3H]spiperone
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 427.61, ALogP 4.37, HBA 5, HBD 0, PSA 36.02, QED 0.66
Compound (SMILES): CCc1cccc(N(C)C(=N)Nc2cc(Br)cc(C(F)(F)F)c2Br)c1.Cl
InChIKey: IDOOCPKSFHUJQL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding assay for the sigma receptor sites is performed by utilizing [3H]N,N-di-o-tolylguanidine ([3H]DTG) and guinea pig brain membrane suspensions
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 479.14, ALogP 6.28, HBA 1, HBD 2, PSA 39.12, QED 0.4
Compound (SMILES): CCc1cccc(N(C)C(=N)Nc2ccccc2)c1.Cl
InChIKey: FZOPHXLZVSZEMA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding assay for the sigma receptor sites is performed by utilizing [3H]N,N-di-o-tolylguanidine ([3H]DTG) and guinea pig brain membrane suspensions
Measurement: IC50 = 42.8 nM (pChEMBL 7.369999885559082)
Descriptors: MW 253.35, ALogP 3.73, HBA 1, HBD 2, PSA 39.12, QED 0.65
Compound (SMILES): Cl.O=C(O)[C@@H]1CCCN(CCOCC=C(c2ccccc2)c2ccccc2)C1
InChIKey: WWXHHBMCYYVJSF-ZMBIFBSDSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: In vitro inhibition of [3H]GABA uptake in rat synaptosomes
Measurement: IC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 365.47, ALogP 3.93, HBA 3, HBD 1, PSA 49.77, QED 0.72
Compound (SMILES): CCc1cccc(N(C)C(=N)Nc2cccc(Cl)c2)c1.Cl
InChIKey: ODYRVRUJHHPMFU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding assay for the sigma receptor sites is performed by utilizing [3H]N,N-di-o-tolylguanidine ([3H]DTG) and guinea pig brain membrane suspensions
Measurement: IC50 = 43.5 nM (pChEMBL 7.360000133514404)
Descriptors: MW 287.79, ALogP 4.39, HBA 1, HBD 2, PSA 39.12, QED 0.65
Compound (SMILES): CCc1cccc(N(C)C(=N)Nc2cc(SC)cc(C(F)(F)F)c2Cl)c1.Cl
InChIKey: PCHKWPWPCJGXRK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding assay for the sigma receptor sites is performed by utilizing [3H]N,N-di-o-tolylguanidine ([3H]DTG) and guinea pig brain membrane suspensions
Measurement: IC50 = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 401.89, ALogP 6.13, HBA 2, HBD 2, PSA 39.12, QED 0.37
Compound (SMILES): CCc1cccc(N(C)C(=N)Nc2cc(SC)cc(Br)c2Cl)c1.Cl
InChIKey: YKRWTNMAVHDPNE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding assay for the sigma receptor sites is performed by utilizing [3H]N,N-di-o-tolylguanidine ([3H]DTG) and guinea pig brain membrane suspensions
Measurement: IC50 = 494 nM (pChEMBL 6.309999942779541)
Descriptors: MW 412.78, ALogP 5.87, HBA 2, HBD 2, PSA 39.12, QED 0.37
Compound (SMILES): Cl.Clc1cccc(Nc2ncnc3ccccc23)c1
InChIKey: KJSNIHYRHGBGAQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56lck kinase autophosphorylation in Jurkat cells
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 255.71, ALogP 4.03, HBA 3, HBD 1, PSA 37.81, QED 0.75
Compound (SMILES): CCc1cccc(NC(=N)N(C)c2cccc(CC)c2)c1.Cl
InChIKey: UXGGEDJGEBOXRR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding assay for the sigma receptor sites is performed by utilizing [3H]N,N-di-o-tolylguanidine ([3H]DTG) and guinea pig brain membrane suspensions
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 281.4, ALogP 4.29, HBA 1, HBD 2, PSA 39.12, QED 0.65
Compound (SMILES): CCc1cccc(N(C)C(=N)Nc2cc(C(F)(F)F)cc(CC)c2Cl)c1.Cl
InChIKey: NCIPDEBEVKESPH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding assay for the sigma receptor sites is performed by utilizing [3H]N,N-di-o-tolylguanidine ([3H]DTG) and guinea pig brain membrane suspensions
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 383.85, ALogP 5.97, HBA 1, HBD 2, PSA 39.12, QED 0.5
Compound (SMILES): CCc1cccc(NC(=N)Nc2cc(Cl)ccc2Cl)c1.Cl
InChIKey: HVTQIOGXUDSVGT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding assay for the sigma receptor sites is performed by utilizing [3H]N,N-di-o-tolylguanidine ([3H]DTG) and guinea pig brain membrane suspensions
Measurement: IC50 = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 308.21, ALogP 5.01, HBA 1, HBD 3, PSA 47.91, QED 0.55
Compound (SMILES): CCc1cccc(N(C)C(=N)Nc2cc(Cl)ccc2Cl)c1.Cl
InChIKey: IPDCCWGHVGWSGH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding assay for the sigma receptor sites is performed by utilizing [3H]N,N-di-o-tolylguanidine ([3H]DTG) and guinea pig brain membrane suspensions
Measurement: IC50 = 28.5 nM (pChEMBL 7.539999961853027)
Descriptors: MW 322.24, ALogP 5.04, HBA 1, HBD 2, PSA 39.12, QED 0.61