lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CC2C=C(c3cncc(OCc4ccccc4)c3)CC(C2)C1
InChIKey: JASZEBXICKBENQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]nicotine from human alpha4beta2 nAChR expressed in human SH-EP1 cells
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 320.44, ALogP 4.02, HBA 3, HBD 0, PSA 25.36, QED 0.85
Compound (SMILES): COc1cc(C2=CC3CNCC(C2)C3)cnc1Cl
InChIKey: IMWUFTIDVKJBTJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]nicotine from human alpha4beta2 nAChR expressed in human SH-EP1 cells
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 264.76, ALogP 2.76, HBA 3, HBD 1, PSA 34.15, QED 0.83
Compound (SMILES): COc1cc(C2=CC3CC(C2)CN(C)C3)cnc1Cl
InChIKey: DRZJLSBEDUUOBI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]nicotine from human alpha4beta2 nAChR expressed in human SH-EP1 cells
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 278.78, ALogP 3.1, HBA 3, HBD 0, PSA 25.36, QED 0.78
Compound (SMILES): Fc1cncc(C2=CC3CNCC(C2)C3)c1
InChIKey: ZLLCEWCZDFPICU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]nicotine from human alpha4beta2 nAChR expressed in human SH-EP1 cells
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 218.28, ALogP 2.23, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): Fc1cncc(C2=C[C@H]3CNC[C@@H](C2)C3)c1
InChIKey: ZLLCEWCZDFPICU-VHSXEESVSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR high sensitivity form expressed in human SH-EP1 cells assessed as increase in calcium flux by FLIPR
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 218.28, ALogP 2.23, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): Fc1cncc(C2=C[C@@H]3CNC[C@H](C2)C3)c1
InChIKey: ZLLCEWCZDFPICU-ZJUUUORDSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR high sensitivity form expressed in human SH-EP1 cells assessed as increase in calcium flux by FLIPR
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 218.28, ALogP 2.23, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): CN1CC2C=C(c3cncc(F)c3)CC(C2)C1
InChIKey: ZMEGTXPZASMCHV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]nicotine from human alpha4beta2 nAChR expressed in human SH-EP1 cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 232.3, ALogP 2.58, HBA 2, HBD 0, PSA 16.13, QED 0.74
Compound (SMILES): Clc1cncc(C2=CC3CNCC(C2)C3)c1
InChIKey: PQBYYZBQJKBZMS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]nicotine from human alpha4beta2 nAChR expressed in human SH-EP1 cells
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 234.73, ALogP 2.75, HBA 2, HBD 1, PSA 24.92, QED 0.81
Compound (SMILES): CN1C[C@H](C(=O)Nc2ccc(Cl)cc2)[C@@H](c2ccc(/C=C/C(=O)Nc3ccccc3N)cc2F)C1
InChIKey: PZYNOSYZPXJRNG-NAHVQIJJSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes in presence of NADPH by LC-MS/MS method
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 492.98, ALogP 5, HBA 4, HBD 3, PSA 87.46, QED 0.33
Compound (SMILES): CN1C[C@H](C(=O)Nc2ccc(Cl)cc2)[C@@H](c2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)C1
InChIKey: CTJRRDKOXVXXEW-HNAOKYFASA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes in presence of NADPH by LC-MS/MS method
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 474.99, ALogP 4.86, HBA 4, HBD 3, PSA 87.46, QED 0.35
Compound (SMILES): CN1C[C@@H](C(=O)Nc2ccc(Cl)cc2)[C@H](c2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)C1
InChIKey: CTJRRDKOXVXXEW-RNMWKOHKSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes in presence of NADPH by LC-MS/MS method
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 474.99, ALogP 4.86, HBA 4, HBD 3, PSA 87.46, QED 0.35
Compound (SMILES): CC(C)(C)c1c(C(=O)NC2C3CC4CC(C3)CC2C4)cnn1-c1ccc(C(=O)O)cc1
InChIKey: XWBXJBSVYVJAMZ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of N-terminal 6-His tagged full length mouse 11betaHSD1 incubated for 25 mins by HTRF assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 421.54, ALogP 4.42, HBA 4, HBD 2, PSA 84.22, QED 0.77
Compound (SMILES): C[C@@]1(CO)NC[C@H](O)[C@H]1O
InChIKey: LDCCTFVPMAHPSF-JKUQZMGJSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal isomaltase assessed as release of p-nitrophenol using p-nitrophenyl glycoside as substrate by spectrometric assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 147.17, ALogP -1.94, HBA 4, HBD 4, PSA 72.72, QED 0.35
Compound (SMILES): OC[C@@H]1N[C@@H](CCCCc2ccccc2)[C@H](O)[C@H]1O
InChIKey: CATONQSSWBTCAE-AJNGGQMLSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of rat intestinal maltase using moltose as substrate
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 265.35, ALogP 0.45, HBA 4, HBD 4, PSA 72.72, QED 0.56
Compound (SMILES): CC(C)CCC[C@@H]1N[C@@H](CO)[C@H](O)[C@H]1O
InChIKey: JLFGJGJPCNORDM-NAKRPEOUSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of rat intestinal maltase using moltose as substrate
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 217.31, ALogP -0.13, HBA 4, HBD 4, PSA 72.72, QED 0.52
Compound (SMILES): CCC[C@H](O)[C@@H]1N[C@@H](CO)[C@H](O)[C@H]1O
InChIKey: ADHBBGZXYNTTLK-LJASKYJCSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of rat intestinal maltase using moltose as substrate
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 205.25, ALogP -1.8, HBA 5, HBD 5, PSA 92.95, QED 0.37
Compound (SMILES): CCCCCCCC[C@H]1N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: IIHXPVAHXKBRBL-RKQHYHRCSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of rat intestinal maltase using moltose as substrate
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 275.39, ALogP 0.15, HBA 5, HBD 5, PSA 92.95, QED 0.41
Compound (SMILES): CCCCN1C[C@H](O)[C@@H](O)[C@@H]1CO
InChIKey: AORXTDSJOOFVRB-CIUDSAMLSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of rat intestinal maltase using moltose as substrate
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 189.25, ALogP -0.82, HBA 4, HBD 3, PSA 63.93, QED 0.54
Compound (SMILES): N#Cc1cc(C(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)ccn1
InChIKey: IENQHTKISQTRDU-XGTKUTNFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]NTI from delta opioid receptor expressed in CHO cells after 1 hr
Measurement: Ki = 75.3 nM (pChEMBL 7.119999885559082)
Descriptors: MW 472.55, ALogP 2.02, HBA 7, HBD 3, PSA 118.71, QED 0.62
Compound (SMILES): CCN(C)C(=O)Oc1ccc2c(c1)NCC2CCC(=O)OC.Cl
InChIKey: WQMIOYNNESWTOQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BuChE in equine serum using butylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 306.36, ALogP 2.6, HBA 5, HBD 1, PSA 67.87, QED 0.85
Compound (SMILES): CCN(C)C(=O)Oc1cccc2c1CCN2CCC(=O)OC.Cl
InChIKey: QAXOVWJBIIWDPM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BuChE in equine serum using butylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 306.36, ALogP 2.06, HBA 5, HBD 0, PSA 59.08, QED 0.78
Compound (SMILES): NC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc(-n2nccn2)c1
InChIKey: TXGKRVFSSHPBAJ-JKSUJKDBSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 393.45, ALogP 1.58, HBA 9, HBD 4, PSA 149.66, QED 0.49
Compound (SMILES): COc1ccc(Nc2nc(-c3cccc(C(=O)Nc4ccc(C(=O)O)cc4)c3)nc3scnc23)cc1OC
InChIKey: GMIREKPIMOCOBW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human whole blood
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 527.56, ALogP 5.46, HBA 9, HBD 3, PSA 135.56, QED 0.24
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc(CCSCCc2nnc(NC(=O)Cc3ccccc3)s2)s1
InChIKey: MDJIPXYRSZHCFS-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13264
Assay: Inhibition of rat kidney type GLS1
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 524.7, ALogP 4.27, HBA 9, HBD 2, PSA 109.76, QED 0.27
Compound (SMILES): O=C(O)C[C@H]1C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(CC2CC2)C1=O
InChIKey: OMAPWASVHLHIRY-NQSCKRDGSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 in human SJSA1 cells assessed as upregulation of p21 transcript level after 7 hrs by qRT-PCR analysis in presence of 10% serum
Measurement: IC50 = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 432.35, ALogP 5.55, HBA 2, HBD 1, PSA 57.61, QED 0.65
Compound (SMILES): COc1ccc(S(=O)(=O)N2Cc3cc(-c4ccc(C#N)o4)ccc3N(Cc3cncn3C)C[C@H]2Cc2ccc(OC(=O)NCc3ccccc3)cc2)cc1
InChIKey: UNJUKEICOWKRIH-MGBGTMOVSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human GGTase1 in human Burkitt lymphoma (Daudi) cell supernatant using [3H]geranylgeranyl
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 742.86, ALogP 6.67, HBA 10, HBD 1, PSA 142.93, QED 0.15
Compound (SMILES): FC(F)C[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1.O=C(O)C(F)(F)F
InChIKey: IWUOUDPNEVLDBK-RWRFGJHHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2-nAChRs after 4 hrs by scintillation counting
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 268.31, ALogP 2.58, HBA 3, HBD 1, PSA 34.15, QED 0.86
Compound (SMILES): FCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1.O=C(O)C(F)(F)F
InChIKey: POOAXPWKQOIRAX-NPLJWMOXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at high sensitivity and low sensitivity alpha4beta2-nAChR expressed in human SH-EP1 cells assessed as inhibition of carbamylcholine-induced stimulation effect measured after 10 mins carbamylcholine challenge by 86Rb+ ion flux assay
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 250.32, ALogP 2.29, HBA 3, HBD 1, PSA 34.15, QED 0.84
Compound (SMILES): CC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1.O=C(O)C(F)(F)F
InChIKey: GXYMMJJWHHCTCY-NPLJWMOXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at high sensitivity and low sensitivity alpha4beta2-nAChR expressed in human SH-EP1 cells assessed as inhibition of carbamylcholine-induced stimulation effect measured after 10 mins carbamylcholine challenge by 86Rb+ ion flux assay
Measurement: IC50 = 22.2 nM (pChEMBL 7.650000095367432)
Descriptors: MW 232.33, ALogP 2.34, HBA 3, HBD 1, PSA 34.15, QED 0.85
Compound (SMILES): c1cncc(N2CC3CNCC(C3)C2)c1
InChIKey: QGPJNUIJAGMDMT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in human SH-SY5Y cells
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 203.29, ALogP 1.13, HBA 3, HBD 1, PSA 28.16, QED 0.74
Compound (SMILES): Clc1ccc(Oc2cncc(C3=CC4CNCC(C3)C4)c2)cc1
InChIKey: GKNSLBAHDKWDHQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in human SH-SY5Y cells
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 326.83, ALogP 4.54, HBA 3, HBD 1, PSA 34.15, QED 0.9
Compound (SMILES): Fc1ccc(Oc2cncc(C3=CC4CNCC(C3)C4)c2)cc1
InChIKey: OHTDTNHLFFCQRH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in human SH-SY5Y cells
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 310.37, ALogP 4.03, HBA 3, HBD 1, PSA 34.15, QED 0.93
Compound (SMILES): COc1ccccc1Oc1cncc(C2=CC3CNCC(C2)C3)c1
InChIKey: TWVKXXKMLUVNDJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in human SH-SY5Y cells
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 322.41, ALogP 3.9, HBA 4, HBD 1, PSA 43.38, QED 0.93
Compound (SMILES): C1=C(c2ccc3nccnc3c2)CC2CNCC1C2
InChIKey: HGGAFEZREIVLAZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in human SH-SY5Y cells
Measurement: Ki = 5736 nM (pChEMBL 5.239999771118164)
Descriptors: MW 251.33, ALogP 2.64, HBA 3, HBD 1, PSA 37.81, QED 0.85
Compound (SMILES): Clc1ccc(C2=CC3CNCC(C2)C3)nn1
InChIKey: BEXHXBAKDDOWBF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at human alpha3beta4 nAChR expressed in human SH-SY5Y cells assessed as increase in calcium flux by FLIPR
Measurement: EC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 235.72, ALogP 2.14, HBA 3, HBD 1, PSA 37.81, QED 0.81
Compound (SMILES): C1=C(c2cnccn2)CC2CNCC1C2
InChIKey: ACHWGHFEAPJMKT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in human SH-SY5Y cells
Measurement: Ki = 828 nM (pChEMBL 6.079999923706055)
Descriptors: MW 201.27, ALogP 1.49, HBA 3, HBD 1, PSA 37.81, QED 0.75
Compound (SMILES): C1=C(c2cncnc2)CC2CNCC1C2
InChIKey: BOLXMIIYJAOMEO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at human alpha3beta4 nAChR expressed in human SH-SY5Y cells assessed as increase in calcium flux by FLIPR
Measurement: EC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 201.27, ALogP 1.49, HBA 3, HBD 1, PSA 37.81, QED 0.75
Compound (SMILES): C1=C(c2ccncc2)CC2CNCC1C2
InChIKey: DYJPSVCASDBOSA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in human SH-SY5Y cells
Measurement: Ki = 459 nM (pChEMBL 6.340000152587891)
Descriptors: MW 200.29, ALogP 2.09, HBA 2, HBD 1, PSA 24.92, QED 0.75
Compound (SMILES): N#Cc1ccncc1C1=CC2CNCC(C1)C2
InChIKey: CHUVPNWRFUBJRL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at human alpha3beta4 nAChR expressed in human SH-SY5Y cells assessed as increase in calcium flux by FLIPR
Measurement: EC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 225.3, ALogP 1.97, HBA 3, HBD 1, PSA 48.71, QED 0.79
Compound (SMILES): Fc1ccc(C2=CC3CNCC(C2)C3)cn1
InChIKey: CRPBMTGSCRKOBR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at human alpha3beta4 nAChR expressed in human SH-SY5Y cells assessed as increase in calcium flux by FLIPR
Measurement: EC50 = 99 nM (pChEMBL 7)
Descriptors: MW 218.28, ALogP 2.23, HBA 2, HBD 1, PSA 24.92, QED 0.73
Compound (SMILES): CN1CC2C=C(c3ccc(F)nc3)CC(C2)C1
InChIKey: GITHBFKKVBHLFE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at human alpha3beta4 nAChR expressed in human SH-SY5Y cells assessed as increase in calcium flux by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 232.3, ALogP 2.58, HBA 2, HBD 0, PSA 16.13, QED 0.69
Compound (SMILES): Clc1ccc(C2=CC3CNCC(C2)C3)cn1
InChIKey: QCSSDCOJCQOKNU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at human alpha3beta4 nAChR expressed in human SH-SY5Y cells assessed as increase in calcium flux by FLIPR
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 234.73, ALogP 2.75, HBA 2, HBD 1, PSA 24.92, QED 0.76
Compound (SMILES): CN1CC2C=C(c3ccc(Cl)nc3)CC(C2)C1
InChIKey: XOEJXZGEXAMGIL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in human SH-SY5Y cells
Measurement: Ki = 986 nM (pChEMBL 6.010000228881836)
Descriptors: MW 248.76, ALogP 3.09, HBA 2, HBD 0, PSA 16.13, QED 0.71
Compound (SMILES): COc1ccc(C2=CC3CNCC(C2)C3)cn1
InChIKey: PMMKTOLCURGBKI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in human SH-SY5Y cells
Measurement: Ki = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 230.31, ALogP 2.1, HBA 3, HBD 1, PSA 34.15, QED 0.84
Compound (SMILES): COc1ccc(C2=CC3CC(C2)CN(C)C3)cn1
InChIKey: XZMYNLLVUGBWFQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at human alpha3beta4 nAChR expressed in human SH-SY5Y cells assessed as increase in calcium flux by FLIPR
Measurement: EC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 244.34, ALogP 2.45, HBA 3, HBD 0, PSA 25.36, QED 0.8
Compound (SMILES): Cc1ccc(C2=CC3CNCC(C2)C3)cn1
InChIKey: BEBIEORUESJWFE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at human alpha3beta4 nAChR expressed in human SH-SY5Y cells assessed as increase in calcium flux by FLIPR
Measurement: EC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 214.31, ALogP 2.4, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): C1=C(c2ccc(-c3ccccc3)nc2)CC2CNCC1C2
InChIKey: ULUVSICUEWOINW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at human alpha3beta4 nAChR expressed in human SH-SY5Y cells assessed as increase in calcium flux by FLIPR
Measurement: EC50 = 10861 nM (pChEMBL 4.960000038146973)
Descriptors: MW 276.38, ALogP 3.76, HBA 2, HBD 1, PSA 24.92, QED 0.9
Compound (SMILES): Clc1ccncc1C1=CC2CNCC(C1)C2
InChIKey: BHFQBHBXODOWRO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at human alpha3beta4 nAChR expressed in human SH-SY5Y cells assessed as increase in calcium flux by FLIPR
Measurement: EC50 = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 234.73, ALogP 2.75, HBA 2, HBD 1, PSA 24.92, QED 0.81
Compound (SMILES): CN1CC2C=C(c3cnccc3Cl)CC(C2)C1
InChIKey: BHIGQRNBSBBYCZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in human SH-SY5Y cells
Measurement: Ki = 7234 nM (pChEMBL 5.139999866485596)
Descriptors: MW 248.76, ALogP 3.09, HBA 2, HBD 0, PSA 16.13, QED 0.76
Compound (SMILES): C1=C(c2cncc(-c3ccccc3)c2)CC2CNCC1C2
InChIKey: KEJDQVGYGBHLMC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at human alpha3beta4 nAChR expressed in human SH-SY5Y cells assessed as increase in calcium flux by FLIPR
Measurement: EC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 276.38, ALogP 3.76, HBA 2, HBD 1, PSA 24.92, QED 0.9
Compound (SMILES): FC(F)(F)c1cncc(C2=CC3CNCC(C2)C3)c1
InChIKey: DNTSAGFCYYBUKZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in human SH-SY5Y cells
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 268.28, ALogP 3.11, HBA 2, HBD 1, PSA 24.92, QED 0.85
Compound (SMILES): CN1CC2C=C(c3cncc(C#N)c3)CC(C2)C1
InChIKey: SMBPQHQVCQWZFD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in human SH-SY5Y cells
Measurement: Ki = 4502 nM (pChEMBL 5.349999904632568)
Descriptors: MW 239.32, ALogP 2.31, HBA 3, HBD 0, PSA 39.92, QED 0.75
Compound (SMILES): N#Cc1cncc(C2=C[C@@H]3CNC[C@H](C2)C3)c1
InChIKey: DEXLAAAKAUMETM-MNOVXSKESA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at human alpha3beta4 nAChR expressed in human SH-SY5Y cells assessed as increase in calcium flux by FLIPR
Measurement: EC50 = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 225.3, ALogP 1.97, HBA 3, HBD 1, PSA 48.71, QED 0.79
Compound (SMILES): C1=C(c2cccnc2)CC2CNCC1C2
InChIKey: RCSZDVCUNQPLHO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in human SH-SY5Y cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 200.29, ALogP 2.09, HBA 2, HBD 1, PSA 24.92, QED 0.75
Compound (SMILES): C1=C(c2cccnc2)C[C@@H]2CNC[C@H]1C2
InChIKey: RCSZDVCUNQPLHO-WDEREUQCSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15825
Assay: Displacement of [125I]epibatidine from human alpha6/alpha3beta2beta3 nAChR expressed in HEK293T cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 200.29, ALogP 2.09, HBA 2, HBD 1, PSA 24.92, QED 0.75
Compound (SMILES): C1=C(c2cccnc2)C[C@H]2CNC[C@@H]1C2
InChIKey: RCSZDVCUNQPLHO-MNOVXSKESA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15825
Assay: Displacement of [125I]epibatidine from human alpha6/alpha3beta2beta3 nAChR expressed in HEK293T cells
Measurement: Ki = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 200.29, ALogP 2.09, HBA 2, HBD 1, PSA 24.92, QED 0.75
Compound (SMILES): CN1C[C@@H]2C=C(c3cccnc3)C[C@@H](C2)C1
InChIKey: PWXQAVZNBKKQOF-NWDGAFQWSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15825
Assay: Displacement of [125I]epibatidine from human alpha6/alpha3beta2beta3 nAChR expressed in HEK293T cells
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 214.31, ALogP 2.44, HBA 2, HBD 0, PSA 16.13, QED 0.71
Compound (SMILES): CN1C[C@H]2C=C(c3cccnc3)C[C@H](C2)C1
InChIKey: PWXQAVZNBKKQOF-NEPJUHHUSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15825
Assay: Displacement of [125I]epibatidine from human alpha6/alpha3beta2beta3 nAChR expressed in HEK293T cells
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 214.31, ALogP 2.44, HBA 2, HBD 0, PSA 16.13, QED 0.71
Compound (SMILES): COc1cncc(C2=CC3CNCC(C2)C3)c1
InChIKey: YSVOMDFBWJGXEL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at human alpha3beta4 nAChR expressed in human SH-SY5Y cells assessed as increase in calcium flux by FLIPR
Measurement: EC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 230.31, ALogP 2.1, HBA 3, HBD 1, PSA 34.15, QED 0.84
Compound (SMILES): COc1cncc(C2=CC3CC(C2)CN(C)C3)c1
InChIKey: PMQMQOADOYNRNP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at human alpha3beta4 nAChR expressed in human SH-SY5Y cells assessed as increase in calcium flux by FLIPR
Measurement: EC50 = 3641 nM (pChEMBL 5.440000057220459)
Descriptors: MW 244.34, ALogP 2.45, HBA 3, HBD 0, PSA 25.36, QED 0.8
Compound (SMILES): CC(C)Oc1cncc(C2=CC3CNCC(C2)C3)c1
InChIKey: LYGZRGMHPFAAMR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15825
Assay: Displacement of [125I]epibatidine from human alpha6/alpha3beta2beta3 nAChR expressed in HEK293T cells
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 258.37, ALogP 2.88, HBA 3, HBD 1, PSA 34.15, QED 0.9
Compound (SMILES): CC(C)Oc1cncc(C2=CC3CC(C2)CN(C)C3)c1
InChIKey: XKGJHXYHHLQEGC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15825
Assay: Displacement of [125I]epibatidine from human alpha6/alpha3beta2beta3 nAChR expressed in HEK293T cells
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 272.39, ALogP 3.22, HBA 3, HBD 0, PSA 25.36, QED 0.84
Compound (SMILES): C1=C(c2cncc(Oc3ccccc3)c2)CC2CNCC1C2
InChIKey: GTVWKLSULFFQST-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15825
Assay: Displacement of [125I]epibatidine from human alpha6/alpha3beta2beta3 nAChR expressed in HEK293T cells
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 292.38, ALogP 3.89, HBA 3, HBD 1, PSA 34.15, QED 0.93
Compound (SMILES): CN1CC2C=C(c3cncc(Oc4ccccc4)c3)CC(C2)C1
InChIKey: JPNUKJAOPRHHRY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at human alpha3beta4 nAChR expressed in human SH-SY5Y cells assessed as increase in calcium flux by FLIPR
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 306.41, ALogP 4.23, HBA 3, HBD 0, PSA 25.36, QED 0.85
Compound (SMILES): C1=C(c2cncc(OCc3ccccc3)c2)CC2CNCC1C2
InChIKey: YCKUJRLTYLJWTR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in human SH-SY5Y cells
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 306.41, ALogP 3.67, HBA 3, HBD 1, PSA 34.15, QED 0.94
Compound (SMILES): CN1CC2C=C(c3cncc(OCc4ccccc4)c3)CC(C2)C1
InChIKey: JASZEBXICKBENQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in human SH-SY5Y cells
Measurement: Ki = 711 nM (pChEMBL 6.150000095367432)
Descriptors: MW 320.44, ALogP 4.02, HBA 3, HBD 0, PSA 25.36, QED 0.85
Compound (SMILES): COc1cc(C2=CC3CNCC(C2)C3)cnc1Cl
InChIKey: IMWUFTIDVKJBTJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in human SH-SY5Y cells
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 264.76, ALogP 2.76, HBA 3, HBD 1, PSA 34.15, QED 0.83
Compound (SMILES): COc1cc(C2=CC3CC(C2)CN(C)C3)cnc1Cl
InChIKey: DRZJLSBEDUUOBI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in human SH-SY5Y cells
Measurement: Ki = 1431 nM (pChEMBL 5.840000152587891)
Descriptors: MW 278.78, ALogP 3.1, HBA 3, HBD 0, PSA 25.36, QED 0.78
Compound (SMILES): Fc1cncc(C2=CC3CNCC(C2)C3)c1
InChIKey: ZLLCEWCZDFPICU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in human SH-SY5Y cells
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 218.28, ALogP 2.23, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): Fc1cncc(C2=C[C@H]3CNC[C@@H](C2)C3)c1
InChIKey: ZLLCEWCZDFPICU-VHSXEESVSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at human alpha3beta4 nAChR expressed in human SH-SY5Y cells assessed as increase in calcium flux by FLIPR
Measurement: EC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 218.28, ALogP 2.23, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): Fc1cncc(C2=C[C@@H]3CNC[C@H](C2)C3)c1
InChIKey: ZLLCEWCZDFPICU-ZJUUUORDSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at human alpha3beta4 nAChR expressed in human SH-SY5Y cells assessed as increase in calcium flux by FLIPR
Measurement: EC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 218.28, ALogP 2.23, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): CN1CC2C=C(c3cncc(F)c3)CC(C2)C1
InChIKey: ZMEGTXPZASMCHV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in human SH-SY5Y cells
Measurement: Ki = 1639 nM (pChEMBL 5.789999961853027)
Descriptors: MW 232.3, ALogP 2.58, HBA 2, HBD 0, PSA 16.13, QED 0.74
Compound (SMILES): Clc1cncc(C2=CC3CNCC(C2)C3)c1
InChIKey: PQBYYZBQJKBZMS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in human SH-SY5Y cells
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 234.73, ALogP 2.75, HBA 2, HBD 1, PSA 24.92, QED 0.81
Compound (SMILES): COc1ccc(S(=O)(=O)N2Cc3cc(-c4ccc(C#N)o4)ccc3N(Cc3cncn3C)C[C@H]2Cc2ccc(OC(=O)NCc3ccccc3)cc2)cc1
InChIKey: UNJUKEICOWKRIH-MGBGTMOVSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant FTase using [3H]farnesyldiphosphate
Measurement: IC50 > 9700 nM (pChEMBL 5.013000011444092)
Descriptors: MW 742.86, ALogP 6.67, HBA 10, HBD 1, PSA 142.93, QED 0.15
Compound (SMILES): FC(F)C[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1.O=C(O)C(F)(F)F
InChIKey: IWUOUDPNEVLDBK-RWRFGJHHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta4-nAChRs after 4 hrs by scintillation counting
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 268.31, ALogP 2.58, HBA 3, HBD 1, PSA 34.15, QED 0.86
Compound (SMILES): FCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1.O=C(O)C(F)(F)F
InChIKey: POOAXPWKQOIRAX-NPLJWMOXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2-nAChRs after 4 hrs by scintillation counting
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 250.32, ALogP 2.29, HBA 3, HBD 1, PSA 34.15, QED 0.84
Compound (SMILES): CC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1.O=C(O)C(F)(F)F
InChIKey: GXYMMJJWHHCTCY-NPLJWMOXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2-nAChRs after 4 hrs by scintillation counting
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 232.33, ALogP 2.34, HBA 3, HBD 1, PSA 34.15, QED 0.85
Compound (SMILES): Clc1ccc(C2=CC3CNCC(C2)C3)nn1
InChIKey: BEXHXBAKDDOWBF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nAChR low sensitivity form expressed in human SH-EP1 cells assessed as increase in calcium flux by FLIPR
Measurement: EC50 = 595 nM (pChEMBL 6.21999979019165)
Descriptors: MW 235.72, ALogP 2.14, HBA 3, HBD 1, PSA 37.81, QED 0.81
Compound (SMILES): C1=C(c2cncnc2)CC2CNCC1C2
InChIKey: BOLXMIIYJAOMEO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nAChR low sensitivity form expressed in human SH-EP1 cells assessed as increase in calcium flux by FLIPR
Measurement: EC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 201.27, ALogP 1.49, HBA 3, HBD 1, PSA 37.81, QED 0.75
Compound (SMILES): CN1CC2C=C(c3cnccc3C#N)CC(C2)C1
InChIKey: VSQMVWXIXKDVEZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]nicotine from human alpha4beta2 nAChR expressed in human SH-EP1 cells
Measurement: Ki = 3418 nM (pChEMBL 5.46999979019165)
Descriptors: MW 239.32, ALogP 2.31, HBA 3, HBD 0, PSA 39.92, QED 0.75
Compound (SMILES): N#Cc1ccncc1C1=CC2CNCC(C1)C2
InChIKey: CHUVPNWRFUBJRL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nAChR low sensitivity form expressed in human SH-EP1 cells assessed as increase in calcium flux by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 225.3, ALogP 1.97, HBA 3, HBD 1, PSA 48.71, QED 0.79
Compound (SMILES): Fc1ccc(C2=CC3CNCC(C2)C3)cn1
InChIKey: CRPBMTGSCRKOBR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nAChR low sensitivity form expressed in human SH-EP1 cells assessed as increase in calcium flux by FLIPR
Measurement: EC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 218.28, ALogP 2.23, HBA 2, HBD 1, PSA 24.92, QED 0.73
Compound (SMILES): CN1CC2C=C(c3ccc(F)nc3)CC(C2)C1
InChIKey: GITHBFKKVBHLFE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nAChR low sensitivity form expressed in human SH-EP1 cells assessed as increase in calcium flux by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 232.3, ALogP 2.58, HBA 2, HBD 0, PSA 16.13, QED 0.69
Compound (SMILES): Clc1ccc(C2=CC3CNCC(C2)C3)cn1
InChIKey: QCSSDCOJCQOKNU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nAChR low sensitivity form expressed in human SH-EP1 cells assessed as increase in calcium flux by FLIPR
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 234.73, ALogP 2.75, HBA 2, HBD 1, PSA 24.92, QED 0.76
Compound (SMILES): COc1ccc(C2=CC3CC(C2)CN(C)C3)cn1
InChIKey: XZMYNLLVUGBWFQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nAChR low sensitivity form expressed in human SH-EP1 cells assessed as increase in calcium flux by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 244.34, ALogP 2.45, HBA 3, HBD 0, PSA 25.36, QED 0.8
Compound (SMILES): Cc1ccc(C2=CC3CNCC(C2)C3)cn1
InChIKey: BEBIEORUESJWFE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nAChR low sensitivity form expressed in human SH-EP1 cells assessed as increase in calcium flux by FLIPR
Measurement: EC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 214.31, ALogP 2.4, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): C1=C(c2ccc(-c3ccccc3)nc2)CC2CNCC1C2
InChIKey: ULUVSICUEWOINW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nAChR low sensitivity form expressed in human SH-EP1 cells assessed as increase in calcium flux by FLIPR
Measurement: EC50 = 9660 nM (pChEMBL 5.010000228881836)
Descriptors: MW 276.38, ALogP 3.76, HBA 2, HBD 1, PSA 24.92, QED 0.9
Compound (SMILES): Clc1ccncc1C1=CC2CNCC(C1)C2
InChIKey: BHFQBHBXODOWRO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nAChR low sensitivity form expressed in human SH-EP1 cells assessed as increase in calcium flux by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 234.73, ALogP 2.75, HBA 2, HBD 1, PSA 24.92, QED 0.81
Compound (SMILES): C1=C(c2cncc(-c3ccccc3)c2)CC2CNCC1C2
InChIKey: KEJDQVGYGBHLMC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nAChR low sensitivity form expressed in human SH-EP1 cells assessed as increase in calcium flux by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 276.38, ALogP 3.76, HBA 2, HBD 1, PSA 24.92, QED 0.9
Compound (SMILES): N#Cc1cncc(C2=C[C@@H]3CNC[C@H](C2)C3)c1
InChIKey: DEXLAAAKAUMETM-MNOVXSKESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nAChR low sensitivity form expressed in human SH-EP1 cells assessed as increase in calcium flux by FLIPR
Measurement: EC50 = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 225.3, ALogP 1.97, HBA 3, HBD 1, PSA 48.71, QED 0.79
Compound (SMILES): C1=C(c2cccnc2)C[C@@H]2CNC[C@H]1C2
InChIKey: RCSZDVCUNQPLHO-WDEREUQCSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta2/beta3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Agonist activity at alpha6/alpha3beta2beta3 nAChR in Sprague-Dawley rat striatal synaptosomes assessed as induction of dopamine release
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 200.29, ALogP 2.09, HBA 2, HBD 1, PSA 24.92, QED 0.75
Compound (SMILES): C1=C(c2cccnc2)C[C@H]2CNC[C@@H]1C2
InChIKey: RCSZDVCUNQPLHO-MNOVXSKESA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta2/beta3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Agonist activity at alpha6/alpha3beta2beta3 nAChR in Sprague-Dawley rat striatal synaptosomes assessed as induction of dopamine release
Measurement: EC50 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 200.29, ALogP 2.09, HBA 2, HBD 1, PSA 24.92, QED 0.75
Compound (SMILES): CN1C[C@@H]2C=C(c3cccnc3)C[C@@H](C2)C1
InChIKey: PWXQAVZNBKKQOF-NWDGAFQWSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta2/beta3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Agonist activity at alpha6/alpha3beta2beta3 nAChR in Sprague-Dawley rat striatal synaptosomes assessed as induction of dopamine release
Measurement: EC50 = 855 nM (pChEMBL 6.070000171661377)
Descriptors: MW 214.31, ALogP 2.44, HBA 2, HBD 0, PSA 16.13, QED 0.71
Compound (SMILES): CN1C[C@H]2C=C(c3cccnc3)C[C@H](C2)C1
InChIKey: PWXQAVZNBKKQOF-NEPJUHHUSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta2/beta3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Agonist activity at alpha6/alpha3beta2beta3 nAChR in Sprague-Dawley rat striatal synaptosomes assessed as induction of dopamine release
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 214.31, ALogP 2.44, HBA 2, HBD 0, PSA 16.13, QED 0.71
Compound (SMILES): COc1cncc(C2=CC3CNCC(C2)C3)c1
InChIKey: YSVOMDFBWJGXEL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nAChR low sensitivity form expressed in human SH-EP1 cells assessed as increase in calcium flux by FLIPR
Measurement: EC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 230.31, ALogP 2.1, HBA 3, HBD 1, PSA 34.15, QED 0.84
Compound (SMILES): COc1cncc(C2=CC3CC(C2)CN(C)C3)c1
InChIKey: PMQMQOADOYNRNP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nAChR low sensitivity form expressed in human SH-EP1 cells assessed as increase in calcium flux by FLIPR
Measurement: EC50 = 5133 nM (pChEMBL 5.289999961853027)
Descriptors: MW 244.34, ALogP 2.45, HBA 3, HBD 0, PSA 25.36, QED 0.8
Compound (SMILES): CC(C)Oc1cncc(C2=CC3CNCC(C2)C3)c1
InChIKey: LYGZRGMHPFAAMR-UHFFFAOYSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta2/beta3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Agonist activity at alpha6/alpha3beta2beta3 nAChR in Sprague-Dawley rat striatal synaptosomes assessed as induction of dopamine release
Measurement: EC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 258.37, ALogP 2.88, HBA 3, HBD 1, PSA 34.15, QED 0.9
Compound (SMILES): CC(C)Oc1cncc(C2=CC3CC(C2)CN(C)C3)c1
InChIKey: XKGJHXYHHLQEGC-UHFFFAOYSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta2/beta3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Agonist activity at alpha6/alpha3beta2beta3 nAChR in Sprague-Dawley rat striatal synaptosomes assessed as induction of dopamine release
Measurement: EC50 = 879 nM (pChEMBL 6.059999942779541)
Descriptors: MW 272.39, ALogP 3.22, HBA 3, HBD 0, PSA 25.36, QED 0.84
Compound (SMILES): C1=C(c2cncc(Oc3ccccc3)c2)CC2CNCC1C2
InChIKey: GTVWKLSULFFQST-UHFFFAOYSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta2/beta3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Agonist activity at alpha6/alpha3beta2beta3 nAChR in Sprague-Dawley rat striatal synaptosomes assessed as induction of dopamine release
Measurement: EC50 = 718 nM (pChEMBL 6.139999866485596)
Descriptors: MW 292.38, ALogP 3.89, HBA 3, HBD 1, PSA 34.15, QED 0.93
Compound (SMILES): CN1CC2C=C(c3cncc(Oc4ccccc4)c3)CC(C2)C1
InChIKey: JPNUKJAOPRHHRY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nAChR low sensitivity form expressed in human SH-EP1 cells assessed as increase in calcium flux by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 306.41, ALogP 4.23, HBA 3, HBD 0, PSA 25.36, QED 0.85
Compound (SMILES): Fc1cncc(C2=C[C@H]3CNC[C@@H](C2)C3)c1
InChIKey: ZLLCEWCZDFPICU-VHSXEESVSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nAChR low sensitivity form expressed in human SH-EP1 cells assessed as increase in calcium flux by FLIPR
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 218.28, ALogP 2.23, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): Fc1cncc(C2=C[C@@H]3CNC[C@H](C2)C3)c1
InChIKey: ZLLCEWCZDFPICU-ZJUUUORDSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nAChR low sensitivity form expressed in human SH-EP1 cells assessed as increase in calcium flux by FLIPR
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 218.28, ALogP 2.23, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): FC(F)C[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1.O=C(O)C(F)(F)F
InChIKey: IWUOUDPNEVLDBK-RWRFGJHHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at high sensitivity and low sensitivity alpha4beta2-nAChR expressed in human SH-EP1 cells by 86Rb+ ion flux assay
Measurement: EC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 268.31, ALogP 2.58, HBA 3, HBD 1, PSA 34.15, QED 0.86
Compound (SMILES): FCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1.O=C(O)C(F)(F)F
InChIKey: POOAXPWKQOIRAX-NPLJWMOXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta4-nAChRs after 4 hrs by scintillation counting
Measurement: Ki = 39.1 nM (pChEMBL 7.409999847412109)
Descriptors: MW 250.32, ALogP 2.29, HBA 3, HBD 1, PSA 34.15, QED 0.84
Compound (SMILES): CC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1.O=C(O)C(F)(F)F
InChIKey: GXYMMJJWHHCTCY-NPLJWMOXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta4-nAChRs after 4 hrs by scintillation counting
Measurement: Ki = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 232.33, ALogP 2.34, HBA 3, HBD 1, PSA 34.15, QED 0.85
Compound (SMILES): c1cncc(N2CC3CNCC(C3)C2)c1
InChIKey: QGPJNUIJAGMDMT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]nicotine from human alpha4beta2 nAChR expressed in human SH-EP1 cells
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 203.29, ALogP 1.13, HBA 3, HBD 1, PSA 28.16, QED 0.74
Compound (SMILES): Clc1ccc(Oc2cncc(C3=CC4CNCC(C3)C4)c2)cc1
InChIKey: GKNSLBAHDKWDHQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]nicotine from human alpha4beta2 nAChR expressed in human SH-EP1 cells
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 326.83, ALogP 4.54, HBA 3, HBD 1, PSA 34.15, QED 0.9
Compound (SMILES): Fc1ccc(Oc2cncc(C3=CC4CNCC(C3)C4)c2)cc1
InChIKey: OHTDTNHLFFCQRH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]nicotine from human alpha4beta2 nAChR expressed in human SH-EP1 cells
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 310.37, ALogP 4.03, HBA 3, HBD 1, PSA 34.15, QED 0.93
Compound (SMILES): COc1ccccc1Oc1cncc(C2=CC3CNCC(C2)C3)c1
InChIKey: TWVKXXKMLUVNDJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]nicotine from human alpha4beta2 nAChR expressed in human SH-EP1 cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 322.41, ALogP 3.9, HBA 4, HBD 1, PSA 43.38, QED 0.93
Compound (SMILES): C1=C(c2ccc3nccnc3c2)CC2CNCC1C2
InChIKey: HGGAFEZREIVLAZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]nicotine from human alpha4beta2 nAChR expressed in human SH-EP1 cells
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 251.33, ALogP 2.64, HBA 3, HBD 1, PSA 37.81, QED 0.85
Compound (SMILES): Clc1ccc(C2=CC3CNCC(C2)C3)nn1
InChIKey: BEXHXBAKDDOWBF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nAChR high sensitivity form expressed in human SH-EP1 cells assessed as increase in calcium flux by FLIPR
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 235.72, ALogP 2.14, HBA 3, HBD 1, PSA 37.81, QED 0.81
Compound (SMILES): C1=C(c2cnccn2)CC2CNCC1C2
InChIKey: ACHWGHFEAPJMKT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]nicotine from human alpha4beta2 nAChR expressed in human SH-EP1 cells
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 201.27, ALogP 1.49, HBA 3, HBD 1, PSA 37.81, QED 0.75