lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(-c2cn[nH]c(=O)c2)cc1
InChIKey: DNVBBWNTRFFIHW-CQSZACIVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-Nalpha-methylhistamine from human histamine H3 receptor expressed in CHO cells after 4 hrs by scintillation proximity assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 313.4, ALogP 2.69, HBA 4, HBD 1, PSA 58.22, QED 0.83
Compound (SMILES): Clc1ccc([C@]23CCCC[C@H]2CNC3)cc1Cl
InChIKey: UIBIRCANCAKLIN-SMDDNHRTSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 = 8390 nM (pChEMBL 5.079999923706055)
Descriptors: MW 270.2, ALogP 4.02, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): CN1C[C@@H]2CCC[C@]2(c2ccc(Cl)c(Cl)c2)C1
InChIKey: RCJIOMDJRBCHJE-SMDDNHRTSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 270.2, ALogP 3.98, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CN1CCN(c2ccc(-c3cc4c(c(N)nn4C)c(=O)[nH]3)cc2)CC1
InChIKey: VLEQHZKBZRDDGS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC by microfluidic mobility shift assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 338.42, ALogP 1.26, HBA 6, HBD 2, PSA 83.18, QED 0.74
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3scc(-c4ccccc4)c23)c(F)c1)c1cccn(-c2ccc(F)cc2)c1=O
InChIKey: JSDFIHRUQVWHKK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-SRC
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 552.56, ALogP 6.83, HBA 7, HBD 1, PSA 86.11, QED 0.24
Compound (SMILES): N[C@@H](CCCCB(O)O)C(=O)O
InChIKey: HFKKMXCOJQIYAH-YFKPBYRVSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of recombinant human arginase 1 using L-arginine as substrate measured after 60 mins in presence of manganese chloride by o-phthaldialdehyde/primaquine diphosphate reagent based colorimetric assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 174.99
Compound (SMILES): CC(=O)Nc1cccc(Nc2ncnc(N3CCC(OCc4ccc(OC(F)(F)F)cc4)CC3)n2)c1C
InChIKey: QLKAFHZJICDACE-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of fully inactivated TTX-resistant human sodium channel Nav1.5 expressed in human HEK293 cells at 1 uM by patch-clamp electrophysiological assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 516.52, ALogP 4.97, HBA 8, HBD 2, PSA 101.5, QED 0.43
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(-c2cn[nH]c(=O)c2)cc1
InChIKey: DNVBBWNTRFFIHW-CQSZACIVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]-Nalpha-methylhistamine from rat histamine H3 receptor expressed in CHO-A3 cells after 4 hrs by scintillation proximity assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 313.4, ALogP 2.69, HBA 4, HBD 1, PSA 58.22, QED 0.83
Compound (SMILES): Clc1ccc([C@]23CCCC[C@H]2CNC3)cc1Cl
InChIKey: UIBIRCANCAKLIN-SMDDNHRTSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by high throughput single cell planar patch clamp method
Measurement: IC50 = 6480 nM (pChEMBL 5.190000057220459)
Descriptors: MW 270.2, ALogP 4.02, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): CN1C[C@@H]2CCC[C@]2(c2ccc(Cl)c(Cl)c2)C1
InChIKey: RCJIOMDJRBCHJE-SMDDNHRTSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by high throughput single cell planar patch clamp method
Measurement: IC50 = 5640 nM (pChEMBL 5.25)
Descriptors: MW 270.2, ALogP 3.98, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3scc(-c4ccccc4)c23)c(F)c1)c1cccn(-c2ccc(F)cc2)c1=O
InChIKey: JSDFIHRUQVWHKK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 552.56, ALogP 6.83, HBA 7, HBD 1, PSA 86.11, QED 0.24
Compound (SMILES): N[C@@H](CCCCB(O)O)C(=O)O
InChIKey: HFKKMXCOJQIYAH-YFKPBYRVSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human arginase1 in presence of DNTB by thio ornithine generation assay
Measurement: IC50 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 174.99
Compound (SMILES): CC(=O)Nc1cccc(Nc2ncnc(N3CCC(OCc4ccc(OC(F)(F)F)cc4)CC3)n2)c1C
InChIKey: QLKAFHZJICDACE-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62968
Assay: Inhibition of 20% inactivated TTX-resistant rat sodium channel Nav1.8 expressed in human HEK293 cells at 1 uM by patch-clamp electrophysiological assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 516.52, ALogP 4.97, HBA 8, HBD 2, PSA 101.5, QED 0.43
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(-c2cn[nH]c(=O)c2)cc1
InChIKey: DNVBBWNTRFFIHW-CQSZACIVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 313.4, ALogP 2.69, HBA 4, HBD 1, PSA 58.22, QED 0.83
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3scc(-c4ccccc4)c23)c(F)c1)c1cccn(-c2ccc(F)cc2)c1=O
InChIKey: JSDFIHRUQVWHKK-UHFFFAOYSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of EPHA2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 552.56, ALogP 6.83, HBA 7, HBD 1, PSA 86.11, QED 0.24
Compound (SMILES): N[C@@H](CCCCB(O)O)C(=O)O
InChIKey: HFKKMXCOJQIYAH-YFKPBYRVSA-N
Target: Arginase-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07824
Assay: Inhibition of rat Arg1 at pH 7.4
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 174.99
Compound (SMILES): CC(=O)Nc1cccc(Nc2ncnc(N3CCC(OCc4ccc(OC(F)(F)F)cc4)CC3)n2)c1C
InChIKey: QLKAFHZJICDACE-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of 20% inactivated TTX-resistant human sodium channel Nav1.5 expressed in human HEK293 cells at 1 uM by patch-clamp electrophysiological assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 516.52, ALogP 4.97, HBA 8, HBD 2, PSA 101.5, QED 0.43
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3scc(-c4ccccc4)c23)c(F)c1)c1cccn(-c2ccc(F)cc2)c1=O
InChIKey: JSDFIHRUQVWHKK-UHFFFAOYSA-N
Target: Ephrin type-B receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29323
Assay: Inhibition of EPHB2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 552.56, ALogP 6.83, HBA 7, HBD 1, PSA 86.11, QED 0.24
Compound (SMILES): N[C@@H](CCCCB(O)O)C(=O)O
InChIKey: HFKKMXCOJQIYAH-YFKPBYRVSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Binding affinity to human ARG1 assessed as dissociation constant
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 174.99
Compound (SMILES): CC(=O)Nc1cccc(Nc2ncnc(N3CCC(OCc4ccc(OC(F)(F)F)cc4)CC3)n2)c1C
InChIKey: QLKAFHZJICDACE-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of fully inactivated human sodium channel Nav1.7 expressed in human HEK293 cells by patch-clamp electrophysiological assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 516.52, ALogP 4.97, HBA 8, HBD 2, PSA 101.5, QED 0.43
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3scc(-c4ccccc4)c23)c(F)c1)c1cccn(-c2ccc(F)cc2)c1=O
InChIKey: JSDFIHRUQVWHKK-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 552.56, ALogP 6.83, HBA 7, HBD 1, PSA 86.11, QED 0.24
Compound (SMILES): N[C@@H](CCCCB(O)O)C(=O)O
InChIKey: HFKKMXCOJQIYAH-YFKPBYRVSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: Binding affinity to human ARG2 assessed as inhibition constant
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 174.99
Compound (SMILES): CC(=O)Nc1cccc(Nc2ncnc(N3CCC(OCc4ccc(OC(F)(F)F)cc4)CC3)n2)c1C
InChIKey: QLKAFHZJICDACE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg expressed in human HEK293 cells by patch-clamp electrophysiological assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 516.52, ALogP 4.97, HBA 8, HBD 2, PSA 101.5, QED 0.43
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3scc(-c4ccccc4)c23)c(F)c1)c1cccn(-c2ccc(F)cc2)c1=O
InChIKey: JSDFIHRUQVWHKK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 552.56, ALogP 6.83, HBA 7, HBD 1, PSA 86.11, QED 0.24
Compound (SMILES): N[C@@H](CCCCB(O)O)C(=O)O
InChIKey: HFKKMXCOJQIYAH-YFKPBYRVSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of Arg1 (unknown origin)
Measurement: IC50 = 473 nM (pChEMBL 6.329999923706055)
Descriptors: MW 174.99
Compound (SMILES): CC(=O)Nc1cccc(Nc2ncnc(N3CCC(OCc4ccc(OC(F)(F)F)cc4)CC3)n2)c1C
InChIKey: QLKAFHZJICDACE-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human cardiac sodium channel Nav1.5 expressed in human HEK293 cells by patch-clamp electrophysiological assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 516.52, ALogP 4.97, HBA 8, HBD 2, PSA 101.5, QED 0.43
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3scc(-c4ccccc4)c23)c(F)c1)c1cccn(-c2ccc(F)cc2)c1=O
InChIKey: JSDFIHRUQVWHKK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of FLT1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 552.56, ALogP 6.83, HBA 7, HBD 1, PSA 86.11, QED 0.24
Compound (SMILES): N[C@@H](CCCCB(O)O)C(=O)O
InChIKey: HFKKMXCOJQIYAH-YFKPBYRVSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: Inhibition of Arg2 (unknown origin)
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 174.99
Compound (SMILES): CC(=O)Nc1cccc(Nc2ncnc(N3CCC(OCc4ccc(OC(F)(F)F)cc4)CC3)n2)c1C
InChIKey: QLKAFHZJICDACE-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human sodium channel Nav1.7 expressed in human HEK293 cells by patch-clamp electrophysiological assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 516.52, ALogP 4.97, HBA 8, HBD 2, PSA 101.5, QED 0.43
Compound (SMILES): CC(=O)Nc1cccc(Nc2ncnc(N3CCC(OCc4ccc(OC(F)(F)F)cc4)CC3)n2)c1C
InChIKey: QLKAFHZJICDACE-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of 20% inactivated human sodium channel Nav1.7 expressed in human HEK293 cells by patch-clamp electrophysiological assay in presence of 5% human serum albumin
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 516.52, ALogP 4.97, HBA 8, HBD 2, PSA 101.5, QED 0.43
Compound (SMILES): CC(=O)Nc1cccc(Nc2ncnc(N3CCC(OCc4ccc(OC(F)(F)F)cc4)CC3)n2)c1C
InChIKey: QLKAFHZJICDACE-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Displacement of [3H]BTX from human Nav1.7 expressed in human HEK293 cells after 1 hr by MicroBeta analyzer
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 516.52, ALogP 4.97, HBA 8, HBD 2, PSA 101.5, QED 0.43
Compound (SMILES): CC(=O)Nc1cccc(Nc2ncnc(N3CCC(OCc4ccc(OC(F)(F)F)cc4)CC3)n2)c1C
InChIKey: QLKAFHZJICDACE-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Displacement of [3H]N-(3-(4-(4-(Benzyloxy)piperidin-1-yl)-1,3,5-triazin-2-ylamino)-phenyl)acetamide from human Nav1.7 expressed in human HEK293 cells after 1 hr by MicroBeta analyzer
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 516.52, ALogP 4.97, HBA 8, HBD 2, PSA 101.5, QED 0.43
Compound (SMILES): CC(=O)Nc1cccc(Nc2ncnc(N3CCC(OCc4ccc(OC(F)(F)F)cc4)CC3)n2)c1C
InChIKey: QLKAFHZJICDACE-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Binding affinity to inactivated human sodium channel Nav1.7 expressed in human HEK293 cells by patch-clamp electrophysiological assay
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 516.52, ALogP 4.97, HBA 8, HBD 2, PSA 101.5, QED 0.43
Compound (SMILES): CC(=O)Nc1cccc(Nc2ncnc(N3CCC(OCc4ccc(OC(F)(F)F)cc4)CC3)n2)c1C
InChIKey: QLKAFHZJICDACE-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08562
Assay: Inhibition of rat Nav1.7 in 20% inactivated condition by manual patch-clamp assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 516.52, ALogP 4.97, HBA 8, HBD 2, PSA 101.5, QED 0.43
Compound (SMILES): Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)OC(C)C)N3C)cc1
InChIKey: YKXMGNSTADTLNN-MLHJIOFPSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P02708
Assay: Antagonist activity against human muscle-type alpha1beta1gammadelta nAChR in TE671/RD cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 301.43, ALogP 3.51, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)OC2CCC2)N3C)cc1
InChIKey: LBLVIDUIWXYVNG-AITUJVMLSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P02708
Assay: Antagonist activity against human muscle-type alpha1beta1gammadelta nAChR in TE671/RD cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 313.44, ALogP 3.66, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CCc1cc([C@H]2[C@@H](c3ccc(C)cc3)C[C@@H]3CC[C@H]2N3C)on1
InChIKey: JZWBQZKHNDUSFQ-XFKSJGNHSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P02708
Assay: Antagonist activity against human muscle-type alpha1beta1gammadelta nAChR in TE671/RD cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 310.44, ALogP 4.28, HBA 3, HBD 0, PSA 29.27, QED 0.85
Compound (SMILES): Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2c2cc(-c4ccc(Cl)cc4)no2)N3C)cc1
InChIKey: MUVQRHMVRFZUGP-IKJKNFHUSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P02708
Assay: Antagonist activity against human muscle-type alpha1beta1gammadelta nAChR in TE671/RD cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 392.93, ALogP 6.04, HBA 3, HBD 0, PSA 29.27, QED 0.54
Compound (SMILES): COc1ccc(-c2cc([C@H]3[C@@H](c4ccc(Cl)cc4)C[C@@H]4CC[C@H]3N4C)on2)cc1
InChIKey: MZBDCJWEXVZTQQ-AYEZKCMBSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P02708
Assay: Antagonist activity against human muscle-type alpha1beta1gammadelta nAChR in TE671/RD cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 408.93, ALogP 5.74, HBA 4, HBD 0, PSA 38.5, QED 0.55
Compound (SMILES): Cc1cc2nc([C@H]3[C@@H](c4ccc(Cl)cc4)C[C@@H]4CC[C@H]3N4C)[nH]c2cc1C
InChIKey: ZONWPEAFLDQJPL-KKXYHZGYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P02708
Assay: Antagonist activity against human muscle-type alpha1beta1gammadelta nAChR in TE671/RD cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 379.94, ALogP 5.57, HBA 2, HBD 1, PSA 31.92, QED 0.63
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccc(Cl)c(C)c2)C[C@@H]2CC[C@H]1N2C
InChIKey: VMITZEMDDZVHBZ-XNISGKROSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P02708
Assay: Antagonist activity against human muscle-type alpha1beta1gammadelta nAChR in TE671/RD cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 307.82, ALogP 3.39, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccc(Cl)c(C)c2)C[C@@H]2CC[C@H]1N2
InChIKey: YBVYVIFNGYOFSX-MXYBEHONSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P02708
Assay: Antagonist activity against human muscle-type alpha1beta1gammadelta nAChR in TE671/RD cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 293.79, ALogP 3.05, HBA 3, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): Cc1cc([C@H]2[C@@H](c3ccc(Cl)c(C)c3)C[C@@H]3CC[C@H]2N3C)on1
InChIKey: ZSEXNBSYJGXEIW-MGTHKWJCSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P02708
Assay: Antagonist activity against human muscle-type alpha1beta1gammadelta nAChR in TE671/RD cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 330.86, ALogP 4.68, HBA 3, HBD 0, PSA 29.27, QED 0.8
Compound (SMILES): Cc1cc([C@H]2C[C@@H]3CC[C@H]([C@H]2c2cc(-c4ccccc4)no2)N3C)ccc1Cl
InChIKey: QGJBJCQWBZDANK-WGWURMLHSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P02708
Assay: Antagonist activity against human muscle-type alpha1beta1gammadelta nAChR in TE671/RD cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 392.93, ALogP 6.04, HBA 3, HBD 0, PSA 29.27, QED 0.54
Compound (SMILES): COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@H]1c1ccc(Cl)c(C)c1)N2C
InChIKey: VMITZEMDDZVHBZ-UGQVUOCMSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P02708
Assay: Antagonist activity against human muscle-type alpha1beta1gammadelta nAChR in TE671/RD cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 307.82, ALogP 3.39, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@H]1c1ccc(C)c(F)c1)N2
InChIKey: QDZIBQWKRRRXAL-VIRABCJISA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P02708
Assay: Antagonist activity against human muscle-type alpha1beta1gammadelta nAChR in TE671/RD cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 277.34, ALogP 2.53, HBA 3, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): C=CCc1cc(NC(C)=O)c(O)c(-c2ccc(OC)c(CC=C)c2)c1
InChIKey: KNYQXFHNRYTONS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Allosteric modulation of GABAAalpha1beta2gamma2s receptor (unknown origin) expressed in Xenopus laevis oocytes assessed as potentiation of GABA-induced chloride current by two-microelectrode voltage-clamp method
Measurement: EC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 337.42, ALogP 4.48, HBA 3, HBD 2, PSA 58.56, QED 0.58
Compound (SMILES): Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)OC(C)C)N3C)cc1
InChIKey: YKXMGNSTADTLNN-MLHJIOFPSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity against human alpha4beta4 nAChR in SHEP1 cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 301.43, ALogP 3.51, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)OC2CCC2)N3C)cc1
InChIKey: LBLVIDUIWXYVNG-AITUJVMLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity against human alpha4beta4 nAChR in SHEP1 cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 313.44, ALogP 3.66, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CCc1cc([C@H]2[C@@H](c3ccc(C)cc3)C[C@@H]3CC[C@H]2N3C)on1
InChIKey: JZWBQZKHNDUSFQ-XFKSJGNHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity against human alpha4beta4 nAChR in SHEP1 cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 310.44, ALogP 4.28, HBA 3, HBD 0, PSA 29.27, QED 0.85
Compound (SMILES): Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2c2cc(-c4ccc(Cl)cc4)no2)N3C)cc1
InChIKey: MUVQRHMVRFZUGP-IKJKNFHUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity against human alpha4beta4 nAChR in SHEP1 cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 392.93, ALogP 6.04, HBA 3, HBD 0, PSA 29.27, QED 0.54
Compound (SMILES): COc1ccc(-c2cc([C@H]3[C@@H](c4ccc(Cl)cc4)C[C@@H]4CC[C@H]3N4C)on2)cc1
InChIKey: MZBDCJWEXVZTQQ-AYEZKCMBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity against human alpha4beta4 nAChR in SHEP1 cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 408.93, ALogP 5.74, HBA 4, HBD 0, PSA 38.5, QED 0.55
Compound (SMILES): Cc1cc2nc([C@H]3[C@@H](c4ccc(Cl)cc4)C[C@@H]4CC[C@H]3N4C)[nH]c2cc1C
InChIKey: ZONWPEAFLDQJPL-KKXYHZGYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity against human alpha4beta4 nAChR in SHEP1 cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 379.94, ALogP 5.57, HBA 2, HBD 1, PSA 31.92, QED 0.63
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccc(Cl)c(C)c2)C[C@@H]2CC[C@H]1N2C
InChIKey: VMITZEMDDZVHBZ-XNISGKROSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity against human alpha4beta4 nAChR in SHEP1 cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 307.82, ALogP 3.39, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccc(Cl)c(C)c2)C[C@@H]2CC[C@H]1N2
InChIKey: YBVYVIFNGYOFSX-MXYBEHONSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity against human alpha4beta4 nAChR in SHEP1 cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 293.79, ALogP 3.05, HBA 3, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): Cc1cc([C@H]2[C@@H](c3ccc(Cl)c(C)c3)C[C@@H]3CC[C@H]2N3C)on1
InChIKey: ZSEXNBSYJGXEIW-MGTHKWJCSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity against human alpha4beta4 nAChR in SHEP1 cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 330.86, ALogP 4.68, HBA 3, HBD 0, PSA 29.27, QED 0.8
Compound (SMILES): Cc1cc([C@H]2C[C@@H]3CC[C@H]([C@H]2c2cc(-c4ccccc4)no2)N3C)ccc1Cl
InChIKey: QGJBJCQWBZDANK-WGWURMLHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity against human alpha4beta4 nAChR in SHEP1 cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 392.93, ALogP 6.04, HBA 3, HBD 0, PSA 29.27, QED 0.54
Compound (SMILES): COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@H]1c1ccc(Cl)c(C)c1)N2C
InChIKey: VMITZEMDDZVHBZ-UGQVUOCMSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity against human alpha4beta4 nAChR in SHEP1 cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 307.82, ALogP 3.39, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@H]1c1ccc(C)c(F)c1)N2
InChIKey: QDZIBQWKRRRXAL-VIRABCJISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity against human alpha4beta4 nAChR in SHEP1 cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 277.34, ALogP 2.53, HBA 3, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): C=CCc1cc(NC(C)=O)c(O)c(-c2ccc(OC)c(CC=C)c2)c1
InChIKey: KNYQXFHNRYTONS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Partial agonist activity at GABAAalpha1beta2gamma2s receptor (unknown origin) expressed in Xenopus laevis oocytes assessed as induction of chloride current by two-microelectrode voltage-clamp method
Measurement: EC50 = 68100 nM (pChEMBL 4.170000076293945)
Descriptors: MW 337.42, ALogP 4.48, HBA 3, HBD 2, PSA 58.56, QED 0.58
Compound (SMILES): Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)OC(C)C)N3C)cc1
InChIKey: YKXMGNSTADTLNN-MLHJIOFPSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity against human alpha4beta2 nAChR in SHEP1 cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 301.43, ALogP 3.51, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)OC2CCC2)N3C)cc1
InChIKey: LBLVIDUIWXYVNG-AITUJVMLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity against human alpha4beta2 nAChR in SHEP1 cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 313.44, ALogP 3.66, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CCc1cc([C@H]2[C@@H](c3ccc(C)cc3)C[C@@H]3CC[C@H]2N3C)on1
InChIKey: JZWBQZKHNDUSFQ-XFKSJGNHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity against human alpha4beta2 nAChR in SHEP1 cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 310.44, ALogP 4.28, HBA 3, HBD 0, PSA 29.27, QED 0.85
Compound (SMILES): Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2c2cc(-c4ccc(Cl)cc4)no2)N3C)cc1
InChIKey: MUVQRHMVRFZUGP-IKJKNFHUSA-N
Target: Integrin alpha-5/Neuronal acetylcholine receptor subunit alpha-3/Neuronal acetylcholine receptor subunit beta-2/Neuronal acetylcholine receptor subunit beta-4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity against human ganglionic alpha3beta4alpha5beta2 nAChR in SHSY5Y cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 392.93, ALogP 6.04, HBA 3, HBD 0, PSA 29.27, QED 0.54
Compound (SMILES): COc1ccc(-c2cc([C@H]3[C@@H](c4ccc(Cl)cc4)C[C@@H]4CC[C@H]3N4C)on2)cc1
InChIKey: MZBDCJWEXVZTQQ-AYEZKCMBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity against human alpha4beta2 nAChR in SHEP1 cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 408.93, ALogP 5.74, HBA 4, HBD 0, PSA 38.5, QED 0.55
Compound (SMILES): Cc1cc2nc([C@H]3[C@@H](c4ccc(Cl)cc4)C[C@@H]4CC[C@H]3N4C)[nH]c2cc1C
InChIKey: ZONWPEAFLDQJPL-KKXYHZGYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity against human alpha4beta2 nAChR in SHEP1 cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 379.94, ALogP 5.57, HBA 2, HBD 1, PSA 31.92, QED 0.63
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccc(Cl)c(C)c2)C[C@@H]2CC[C@H]1N2C
InChIKey: VMITZEMDDZVHBZ-XNISGKROSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity against human alpha4beta2 nAChR in SHEP1 cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 307.82, ALogP 3.39, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccc(Cl)c(C)c2)C[C@@H]2CC[C@H]1N2
InChIKey: YBVYVIFNGYOFSX-MXYBEHONSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity against human alpha4beta2 nAChR in SHEP1 cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 293.79, ALogP 3.05, HBA 3, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): Cc1cc([C@H]2[C@@H](c3ccc(Cl)c(C)c3)C[C@@H]3CC[C@H]2N3C)on1
InChIKey: ZSEXNBSYJGXEIW-MGTHKWJCSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity against human alpha4beta2 nAChR in SHEP1 cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 330.86, ALogP 4.68, HBA 3, HBD 0, PSA 29.27, QED 0.8
Compound (SMILES): Cc1cc([C@H]2C[C@@H]3CC[C@H]([C@H]2c2cc(-c4ccccc4)no2)N3C)ccc1Cl
InChIKey: QGJBJCQWBZDANK-WGWURMLHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity against human alpha4beta2 nAChR in SHEP1 cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 392.93, ALogP 6.04, HBA 3, HBD 0, PSA 29.27, QED 0.54
Compound (SMILES): COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@H]1c1ccc(Cl)c(C)c1)N2C
InChIKey: VMITZEMDDZVHBZ-UGQVUOCMSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity against human alpha4beta2 nAChR in SHEP1 cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 307.82, ALogP 3.39, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@H]1c1ccc(C)c(F)c1)N2
InChIKey: QDZIBQWKRRRXAL-VIRABCJISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity against human alpha4beta2 nAChR in SHEP1 cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 277.34, ALogP 2.53, HBA 3, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)OC(C)C)N3C)cc1
InChIKey: YKXMGNSTADTLNN-MLHJIOFPSA-N
Target: Integrin alpha-5/Neuronal acetylcholine receptor subunit alpha-3/Neuronal acetylcholine receptor subunit beta-2/Neuronal acetylcholine receptor subunit beta-4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity against human ganglionic alpha3beta4alpha5beta2 nAChR in SHSY5Y cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 301.43, ALogP 3.51, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)OC2CCC2)N3C)cc1
InChIKey: LBLVIDUIWXYVNG-AITUJVMLSA-N
Target: Integrin alpha-5/Neuronal acetylcholine receptor subunit alpha-3/Neuronal acetylcholine receptor subunit beta-2/Neuronal acetylcholine receptor subunit beta-4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity against human ganglionic alpha3beta4alpha5beta2 nAChR in SHSY5Y cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 313.44, ALogP 3.66, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CCc1cc([C@H]2[C@@H](c3ccc(C)cc3)C[C@@H]3CC[C@H]2N3C)on1
InChIKey: JZWBQZKHNDUSFQ-XFKSJGNHSA-N
Target: Integrin alpha-5/Neuronal acetylcholine receptor subunit alpha-3/Neuronal acetylcholine receptor subunit beta-2/Neuronal acetylcholine receptor subunit beta-4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity against human ganglionic alpha3beta4alpha5beta2 nAChR in SHSY5Y cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 310.44, ALogP 4.28, HBA 3, HBD 0, PSA 29.27, QED 0.85
Compound (SMILES): COc1ccc(-c2cc([C@H]3[C@@H](c4ccc(Cl)cc4)C[C@@H]4CC[C@H]3N4C)on2)cc1
InChIKey: MZBDCJWEXVZTQQ-AYEZKCMBSA-N
Target: Integrin alpha-5/Neuronal acetylcholine receptor subunit alpha-3/Neuronal acetylcholine receptor subunit beta-2/Neuronal acetylcholine receptor subunit beta-4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity against human ganglionic alpha3beta4alpha5beta2 nAChR in SHSY5Y cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 408.93, ALogP 5.74, HBA 4, HBD 0, PSA 38.5, QED 0.55
Compound (SMILES): Cc1cc2nc([C@H]3[C@@H](c4ccc(Cl)cc4)C[C@@H]4CC[C@H]3N4C)[nH]c2cc1C
InChIKey: ZONWPEAFLDQJPL-KKXYHZGYSA-N
Target: Integrin alpha-5/Neuronal acetylcholine receptor subunit alpha-3/Neuronal acetylcholine receptor subunit beta-2/Neuronal acetylcholine receptor subunit beta-4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity against human ganglionic alpha3beta4alpha5beta2 nAChR in SHSY5Y cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 379.94, ALogP 5.57, HBA 2, HBD 1, PSA 31.92, QED 0.63
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccc(Cl)c(C)c2)C[C@@H]2CC[C@H]1N2C
InChIKey: VMITZEMDDZVHBZ-XNISGKROSA-N
Target: Integrin alpha-5/Neuronal acetylcholine receptor subunit alpha-3/Neuronal acetylcholine receptor subunit beta-2/Neuronal acetylcholine receptor subunit beta-4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity against human ganglionic alpha3beta4alpha5beta2 nAChR in SHSY5Y cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 307.82, ALogP 3.39, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccc(Cl)c(C)c2)C[C@@H]2CC[C@H]1N2
InChIKey: YBVYVIFNGYOFSX-MXYBEHONSA-N
Target: Integrin alpha-5/Neuronal acetylcholine receptor subunit alpha-3/Neuronal acetylcholine receptor subunit beta-2/Neuronal acetylcholine receptor subunit beta-4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity against human ganglionic alpha3beta4alpha5beta2 nAChR in SHSY5Y cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 293.79, ALogP 3.05, HBA 3, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): Cc1cc([C@H]2[C@@H](c3ccc(Cl)c(C)c3)C[C@@H]3CC[C@H]2N3C)on1
InChIKey: ZSEXNBSYJGXEIW-MGTHKWJCSA-N
Target: Integrin alpha-5/Neuronal acetylcholine receptor subunit alpha-3/Neuronal acetylcholine receptor subunit beta-2/Neuronal acetylcholine receptor subunit beta-4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity against human ganglionic alpha3beta4alpha5beta2 nAChR in SHSY5Y cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 330.86, ALogP 4.68, HBA 3, HBD 0, PSA 29.27, QED 0.8
Compound (SMILES): Cc1cc([C@H]2C[C@@H]3CC[C@H]([C@H]2c2cc(-c4ccccc4)no2)N3C)ccc1Cl
InChIKey: QGJBJCQWBZDANK-WGWURMLHSA-N
Target: Integrin alpha-5/Neuronal acetylcholine receptor subunit alpha-3/Neuronal acetylcholine receptor subunit beta-2/Neuronal acetylcholine receptor subunit beta-4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity against human ganglionic alpha3beta4alpha5beta2 nAChR in SHSY5Y cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 392.93, ALogP 6.04, HBA 3, HBD 0, PSA 29.27, QED 0.54
Compound (SMILES): COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@H]1c1ccc(Cl)c(C)c1)N2C
InChIKey: VMITZEMDDZVHBZ-UGQVUOCMSA-N
Target: Integrin alpha-5/Neuronal acetylcholine receptor subunit alpha-3/Neuronal acetylcholine receptor subunit beta-2/Neuronal acetylcholine receptor subunit beta-4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity against human ganglionic alpha3beta4alpha5beta2 nAChR in SHSY5Y cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 307.82, ALogP 3.39, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@H]1c1ccc(C)c(F)c1)N2
InChIKey: QDZIBQWKRRRXAL-VIRABCJISA-N
Target: Integrin alpha-5/Neuronal acetylcholine receptor subunit alpha-3/Neuronal acetylcholine receptor subunit beta-2/Neuronal acetylcholine receptor subunit beta-4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity against human ganglionic alpha3beta4alpha5beta2 nAChR in SHSY5Y cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 277.34, ALogP 2.53, HBA 3, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)OC(C)C)N3C)cc1
InChIKey: YKXMGNSTADTLNN-MLHJIOFPSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P07510
Assay: Antagonist activity against human muscle-type alpha1beta1gammadelta nAChR in TE671/RD cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 301.43, ALogP 3.51, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)OC2CCC2)N3C)cc1
InChIKey: LBLVIDUIWXYVNG-AITUJVMLSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P07510
Assay: Antagonist activity against human muscle-type alpha1beta1gammadelta nAChR in TE671/RD cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 313.44, ALogP 3.66, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CCc1cc([C@H]2[C@@H](c3ccc(C)cc3)C[C@@H]3CC[C@H]2N3C)on1
InChIKey: JZWBQZKHNDUSFQ-XFKSJGNHSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P07510
Assay: Antagonist activity against human muscle-type alpha1beta1gammadelta nAChR in TE671/RD cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 310.44, ALogP 4.28, HBA 3, HBD 0, PSA 29.27, QED 0.85
Compound (SMILES): Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2c2cc(-c4ccc(Cl)cc4)no2)N3C)cc1
InChIKey: MUVQRHMVRFZUGP-IKJKNFHUSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P07510
Assay: Antagonist activity against human muscle-type alpha1beta1gammadelta nAChR in TE671/RD cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 392.93, ALogP 6.04, HBA 3, HBD 0, PSA 29.27, QED 0.54
Compound (SMILES): COc1ccc(-c2cc([C@H]3[C@@H](c4ccc(Cl)cc4)C[C@@H]4CC[C@H]3N4C)on2)cc1
InChIKey: MZBDCJWEXVZTQQ-AYEZKCMBSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P07510
Assay: Antagonist activity against human muscle-type alpha1beta1gammadelta nAChR in TE671/RD cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 408.93, ALogP 5.74, HBA 4, HBD 0, PSA 38.5, QED 0.55
Compound (SMILES): Cc1cc2nc([C@H]3[C@@H](c4ccc(Cl)cc4)C[C@@H]4CC[C@H]3N4C)[nH]c2cc1C
InChIKey: ZONWPEAFLDQJPL-KKXYHZGYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P07510
Assay: Antagonist activity against human muscle-type alpha1beta1gammadelta nAChR in TE671/RD cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 379.94, ALogP 5.57, HBA 2, HBD 1, PSA 31.92, QED 0.63
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccc(Cl)c(C)c2)C[C@@H]2CC[C@H]1N2C
InChIKey: VMITZEMDDZVHBZ-XNISGKROSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P07510
Assay: Antagonist activity against human muscle-type alpha1beta1gammadelta nAChR in TE671/RD cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 307.82, ALogP 3.39, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccc(Cl)c(C)c2)C[C@@H]2CC[C@H]1N2
InChIKey: YBVYVIFNGYOFSX-MXYBEHONSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P07510
Assay: Antagonist activity against human muscle-type alpha1beta1gammadelta nAChR in TE671/RD cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 293.79, ALogP 3.05, HBA 3, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): Cc1cc([C@H]2[C@@H](c3ccc(Cl)c(C)c3)C[C@@H]3CC[C@H]2N3C)on1
InChIKey: ZSEXNBSYJGXEIW-MGTHKWJCSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P07510
Assay: Antagonist activity against human muscle-type alpha1beta1gammadelta nAChR in TE671/RD cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 330.86, ALogP 4.68, HBA 3, HBD 0, PSA 29.27, QED 0.8
Compound (SMILES): Cc1cc([C@H]2C[C@@H]3CC[C@H]([C@H]2c2cc(-c4ccccc4)no2)N3C)ccc1Cl
InChIKey: QGJBJCQWBZDANK-WGWURMLHSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P07510
Assay: Antagonist activity against human muscle-type alpha1beta1gammadelta nAChR in TE671/RD cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 392.93, ALogP 6.04, HBA 3, HBD 0, PSA 29.27, QED 0.54
Compound (SMILES): COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@H]1c1ccc(Cl)c(C)c1)N2C
InChIKey: VMITZEMDDZVHBZ-UGQVUOCMSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P07510
Assay: Antagonist activity against human muscle-type alpha1beta1gammadelta nAChR in TE671/RD cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 307.82, ALogP 3.39, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@H]1c1ccc(C)c(F)c1)N2
InChIKey: QDZIBQWKRRRXAL-VIRABCJISA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P07510
Assay: Antagonist activity against human muscle-type alpha1beta1gammadelta nAChR in TE671/RD cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 277.34, ALogP 2.53, HBA 3, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): C=CCc1cc(NC(C)=O)c(O)c(-c2ccc(OC)c(CC=C)c2)c1
InChIKey: KNYQXFHNRYTONS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Allosteric modulation of GABAAalpha1beta2gamma2s receptor (unknown origin) expressed in Xenopus laevis oocytes assessed as potentiation of GABA-induced chloride current by two-microelectrode voltage-clamp method
Measurement: EC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 337.42, ALogP 4.48, HBA 3, HBD 2, PSA 58.56, QED 0.58
Compound (SMILES): C=CCc1cc(NC(C)=O)c(O)c(-c2ccc(OC)c(CC=C)c2)c1
InChIKey: KNYQXFHNRYTONS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Partial agonist activity at GABAAalpha1beta2gamma2s receptor (unknown origin) expressed in Xenopus laevis oocytes assessed as induction of chloride current by two-microelectrode voltage-clamp method
Measurement: EC50 = 68100 nM (pChEMBL 4.170000076293945)
Descriptors: MW 337.42, ALogP 4.48, HBA 3, HBD 2, PSA 58.56, QED 0.58
Compound (SMILES): Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2c2cc(-c4ccc(Cl)cc4)no2)N3C)cc1
InChIKey: MUVQRHMVRFZUGP-IKJKNFHUSA-N
Target: Integrin alpha-5/Neuronal acetylcholine receptor subunit alpha-3/Neuronal acetylcholine receptor subunit beta-2/Neuronal acetylcholine receptor subunit beta-4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity against human ganglionic alpha3beta4alpha5beta2 nAChR in SHSY5Y cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 392.93, ALogP 6.04, HBA 3, HBD 0, PSA 29.27, QED 0.54
Compound (SMILES): Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)OC(C)C)N3C)cc1
InChIKey: YKXMGNSTADTLNN-MLHJIOFPSA-N
Target: Integrin alpha-5/Neuronal acetylcholine receptor subunit alpha-3/Neuronal acetylcholine receptor subunit beta-2/Neuronal acetylcholine receptor subunit beta-4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity against human ganglionic alpha3beta4alpha5beta2 nAChR in SHSY5Y cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 301.43, ALogP 3.51, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)OC2CCC2)N3C)cc1
InChIKey: LBLVIDUIWXYVNG-AITUJVMLSA-N
Target: Integrin alpha-5/Neuronal acetylcholine receptor subunit alpha-3/Neuronal acetylcholine receptor subunit beta-2/Neuronal acetylcholine receptor subunit beta-4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity against human ganglionic alpha3beta4alpha5beta2 nAChR in SHSY5Y cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 313.44, ALogP 3.66, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CCc1cc([C@H]2[C@@H](c3ccc(C)cc3)C[C@@H]3CC[C@H]2N3C)on1
InChIKey: JZWBQZKHNDUSFQ-XFKSJGNHSA-N
Target: Integrin alpha-5/Neuronal acetylcholine receptor subunit alpha-3/Neuronal acetylcholine receptor subunit beta-2/Neuronal acetylcholine receptor subunit beta-4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity against human ganglionic alpha3beta4alpha5beta2 nAChR in SHSY5Y cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 310.44, ALogP 4.28, HBA 3, HBD 0, PSA 29.27, QED 0.85