lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2
InChIKey: YKPIVRMIFPFYRZ-UONOGXRCSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of (+/-)-[3H]epibatidine from alpha4beta2 nicotinic acetylcholine receptor in rat brain cortex membrane homogenates
Measurement: Ki = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 260.38, ALogP 2.46, HBA 3, HBD 0, PSA 25.24, QED 0.78
Compound (SMILES): Cl.Clc1ccc(N2C[C@H]3CNC[C@H]3C2)cn1
InChIKey: NLLHPPSMSXOWHV-UFIFRZAQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha4beta2 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 223.71, ALogP 1.39, HBA 3, HBD 1, PSA 28.16, QED 0.73
Compound (SMILES): CN1C[C@@H]2CN(c3ccc(Cl)nc3)C[C@@H]2C1
InChIKey: QZPCTRNKBFDOCH-AOOOYVTPSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha4beta2 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 237.73, ALogP 1.73, HBA 3, HBD 0, PSA 19.37, QED 0.69
Compound (SMILES): Brc1ccc(N2C[C@H]3CNC[C@H]3C2)cn1.O=C(O)C(F)(F)F
InChIKey: RLYDOISMZKXPGD-UFIFRZAQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha4beta2 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 268.16, ALogP 1.5, HBA 3, HBD 1, PSA 28.16, QED 0.78
Compound (SMILES): Brc1cncc(N2C[C@H]3CNC[C@H]3C2)c1.O=C(O)C(F)(F)F
InChIKey: HYLBWYXHCHUAGL-UFIFRZAQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha4beta2 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 268.16, ALogP 1.5, HBA 3, HBD 1, PSA 28.16, QED 0.84
Compound (SMILES): CCCOc1cncc(N2C[C@H]3CNC[C@H]3C2)c1.O=C(O)/C=C/C(=O)O
InChIKey: RGERNULCPOUWJV-HPJNZGNTSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha4beta2 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane
Measurement: Ki = 0.041 nM (pChEMBL 10.390000343322754)
Descriptors: MW 247.34, ALogP 1.53, HBA 4, HBD 1, PSA 37.39, QED 0.88
Compound (SMILES): O=C(O)C(F)(F)F.c1ccc(-c2ccc(N3C[C@H]4CNC[C@H]4C3)cn2)cc1
InChIKey: ABQUBNUKMFUKME-KBGJBQQCSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha4beta2 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 265.36, ALogP 2.4, HBA 3, HBD 1, PSA 28.16, QED 0.9
Compound (SMILES): O=C(O)C(F)(F)F.c1ccc(-c2ccc(N3C[C@H]4CNC[C@H]4C3)nc2)cc1
InChIKey: NMKDIOUDWUZSTM-FAESNJTISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha4beta2 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 265.36, ALogP 2.4, HBA 3, HBD 1, PSA 28.16, QED 0.9
Compound (SMILES): CN1C[C@@H]2CN(c3ccc(-c4ccccc4)cn3)C[C@@H]2C1.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: PHVVZOUZVXDZHS-OKZTUQRJSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha4beta2 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 279.39, ALogP 2.75, HBA 3, HBD 0, PSA 19.37, QED 0.84
Compound (SMILES): O=C(O)C(F)(F)F.c1ccc(-c2ccc(N3C[C@H]4CNC[C@H]4C3)cc2)cc1
InChIKey: HFGLEOIPHFAAGV-OKZTUQRJSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha4beta2 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 264.37, ALogP 3.01, HBA 2, HBD 1, PSA 15.27, QED 0.9
Compound (SMILES): O=C(O)C(F)(F)F.c1ccc(-c2ccc(N3C[C@H]4CNC[C@H]4C3)nn2)cc1
InChIKey: BTASEPMAZPXBOD-KAECKJJSSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha4beta2 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane
Measurement: Ki = 5320 nM (pChEMBL 5.269999980926514)
Descriptors: MW 266.35, ALogP 1.8, HBA 4, HBD 1, PSA 41.05, QED 0.9
Compound (SMILES): CN1C[C@@H]2CN(c3ccc(-c4ccccc4)nn3)C[C@@H]2C1
InChIKey: GTMRUYCIJSNXGB-GASCZTMLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha4beta2 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 280.38, ALogP 2.14, HBA 4, HBD 0, PSA 32.26, QED 0.84
Compound (SMILES): CCN1C[C@@H]2CN(c3ccc(-c4ccccc4)nn3)C[C@@H]2C1.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: UEDZYDRVYUUPIE-FAESNJTISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha4beta2 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 294.4, ALogP 2.53, HBA 4, HBD 0, PSA 32.26, QED 0.87
Compound (SMILES): C[N+]1(C)C[C@H]2CN(c3ccc(-c4ccccc4)nn3)C[C@H]2C1.[I-]
InChIKey: QTGSYYACZZPPQD-FAESNJTISA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha4beta2 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 295.41, ALogP 2.29, HBA 3, HBD 0, PSA 29.02, QED 0.8
Compound (SMILES): N#Cc1ccc2cc1Oc1ccc3c(c1)[C@@H](CCC3)N1CC[C@@H](NCc3cncn3C2)C1=O
InChIKey: VWNBOOIWICWEPL-DNQXCXABSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of HDJ2 farnesylation in PSN-1 cells over 7 hr assay in the presence of 50% human serum
Measurement: EC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 439.52, ALogP 3.68, HBA 6, HBD 1, PSA 83.18, QED 0.58
Compound (SMILES): CN1C[C@@H]2CN(c3ccc(-c4cccc(-c5ccccc5)c4)nc3)C[C@@H]2C1.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: CEERZMPJDYYSSQ-WHXBIKBMSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha4beta2 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane
Measurement: Ki = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 355.49, ALogP 4.41, HBA 3, HBD 0, PSA 19.37, QED 0.69
Compound (SMILES): COc1ccc(-c2ccc(N3C[C@H]4CN(C)C[C@H]4C3)nn2)cc1.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: VBLZFRIZOVOAOP-KBGJBQQCSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha4beta2 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 310.4, ALogP 2.15, HBA 5, HBD 0, PSA 41.49, QED 0.87
Compound (SMILES): CN1C[C@@H]2CN(c3ccc(-c4ccc(O)cc4)nn3)C[C@@H]2C1.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: VMIIBZFWBCYVPU-KAECKJJSSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha4beta2 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 296.37, ALogP 1.85, HBA 5, HBD 1, PSA 52.49, QED 0.92
Compound (SMILES): N#Cc1ccc2cc1Oc1cccc(c1)CN1CC[C@@H](NCc3cncn3C2)C1=O
InChIKey: PCMOPVSFMUOUFR-OAQYLSRUSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of HDJ2 farnesylation in PSN-1 cells over 7 hr assay
Measurement: EC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 399.45, ALogP 2.8, HBA 6, HBD 1, PSA 83.18, QED 0.63
Compound (SMILES): CN1C[C@@H]2CN(c3ccc(-c4cccc([N+](=O)[O-])c4)nc3)C[C@@H]2C1.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: DITGEDFDOGHAER-KBGJBQQCSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha4beta2 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 324.38, ALogP 2.65, HBA 5, HBD 0, PSA 62.51, QED 0.64
Compound (SMILES): CN1C[C@@H]2CN(c3ccc(-c4ccc5[nH]ccc5c4)nn3)C[C@@H]2C1.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: ZSZAAIMFYZCLFR-FAESNJTISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha4beta2 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 319.41, ALogP 2.62, HBA 4, HBD 1, PSA 48.05, QED 0.79
Compound (SMILES): O=c1cccc2n1C[C@@H]1CNC[C@H]2C1
InChIKey: ANJTVLIZGCUXLD-DTWKUNHWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]epibatidine from human alpha4beta2 nAChR extracted from HEK293 cell membrane assessed as inhibition constant incubated for 240 mins by liquid scintillation counting method
Measurement: Ki = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 190.25, ALogP 0.56, HBA 3, HBD 1, PSA 34.03, QED 0.65
Compound (SMILES): CN1CCc2cncn2Cc2ccc(C#N)c(c2)Oc2ccc3cccc(c3c2)N2CC[C@H]1C2=O
InChIKey: WLEUBRYSZJGDFY-SANMLTNESA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of HDJ2 farnesylation in PSN-1 cells over 7 hr assay in the presence of 50% human serum.
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 463.54, ALogP 4.34, HBA 6, HBD 0, PSA 74.39, QED 0.39
Compound (SMILES): N#Cc1ccc2cc1Oc1ccc3c(c1)[C@@H](CC3)N1CC[C@@H](NCc3cncn3C2)C1=O
InChIKey: DFXJFEAHWLUMQK-DHIUTWEWSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of HDJ2 farnesylation in PSN-1 cells over 7 hr assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 425.49, ALogP 3.29, HBA 6, HBD 1, PSA 83.18, QED 0.6
Compound (SMILES): O=c1cccc2n1C[C@H]1C[C@@H]2CN(CCCCc2ccccc2)C1
InChIKey: RGGAGOSFRSBJOB-RBUKOAKNSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha4beta2 nicotinic acetylcholine receptor in rat brain cortex membrane homogenates
Measurement: Ki = 2222 nM (pChEMBL 5.650000095367432)
Descriptors: MW 322.45, ALogP 3.29, HBA 3, HBD 0, PSA 25.24, QED 0.79
Compound (SMILES): N#Cc1ccc2cc1Oc1ccc3c(c1)[C@@H](CCC3)N1CC[C@H](NCc3cncn3C2)C1=O
InChIKey: VWNBOOIWICWEPL-BJKOFHAPSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of HDJ2 farnesylation in PSN-1 cells over 7 hr assay in the presence of 50% human serum.
Measurement: EC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 439.52, ALogP 3.68, HBA 6, HBD 1, PSA 83.18, QED 0.58
Compound (SMILES): O=C(CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)c1ccc(F)cc1
InChIKey: OYDHYNPQPQRMCX-DZGCQCFKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha4beta2 nicotinic acetylcholine receptor in rat brain cortex membrane homogenates
Measurement: Ki = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 326.37, ALogP 2.29, HBA 4, HBD 0, PSA 42.31, QED 0.81
Compound (SMILES): N#Cc1ccc2cc1Oc1ccc3c(c1)[C@@H](CCO3)N1CC[C@@H](NCc3cncn3C2)C1=O
InChIKey: OBKQMZCTGOCMFK-FGZHOGPDSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of HDJ2 farnesylation in PSN-1 cells over 7 hr assay in the presence of 50% human serum.
Measurement: EC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 441.49, ALogP 3.12, HBA 7, HBD 1, PSA 92.41, QED 0.58
Compound (SMILES): O=C(O)C(F)(F)F.c1ccc(-c2cncc(N3C[C@H]4CNC[C@H]4C3)c2)cc1
InChIKey: YLXVCKPALXOVRF-FAESNJTISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human recombinant alpha4beta2 nicotinic acetylcholine receptor expressed in HEK293 cells assessed as changes in intracellular calcium level by FLIPR
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 265.36, ALogP 2.4, HBA 3, HBD 1, PSA 28.16, QED 0.9
Compound (SMILES): O=C(O)C(F)(F)F.c1ccc(-c2ccc(N3C[C@H]4CNC[C@H]4C3)nn2)cc1
InChIKey: BTASEPMAZPXBOD-KAECKJJSSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human recombinant alpha4beta2 nicotinic acetylcholine receptor expressed in HEK293 cells assessed as changes in intracellular calcium level by FLIPR
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 266.35, ALogP 1.8, HBA 4, HBD 1, PSA 41.05, QED 0.9
Compound (SMILES): CN1C[C@@H]2CN(c3ccc(-c4ccccc4)nn3)C[C@@H]2C1
InChIKey: GTMRUYCIJSNXGB-GASCZTMLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human recombinant alpha4beta2 nicotinic acetylcholine receptor expressed in HEK293 cells assessed as changes in intracellular calcium level by FLIPR
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 280.38, ALogP 2.14, HBA 4, HBD 0, PSA 32.26, QED 0.84
Compound (SMILES): N#Cc1ccc2cc1Oc1cccc(c1)CN1CC[C@@H](NCc3cncn3C2)C1=O
InChIKey: PCMOPVSFMUOUFR-OAQYLSRUSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of HDJ2 farnesylation in PSN-1 cells over 7 hr assay in the presence of 50% human serum
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 399.45, ALogP 2.8, HBA 6, HBD 1, PSA 83.18, QED 0.63
Compound (SMILES): CN1C[C@@H]2CN(c3ccc(-c4ccc5[nH]ccc5c4)nn3)C[C@@H]2C1.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: ZSZAAIMFYZCLFR-FAESNJTISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human recombinant alpha4beta2 nicotinic acetylcholine receptor expressed in HEK293 cells assessed as changes in intracellular calcium level by FLIPR
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 319.41, ALogP 2.62, HBA 4, HBD 1, PSA 48.05, QED 0.79
Compound (SMILES): O=c1cccc2n1C[C@@H]1CNC[C@H]2C1
InChIKey: ANJTVLIZGCUXLD-DTWKUNHWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]epibatidine from human alpha4beta2 nAChR extracted from HEK293 cell membrane assessed as dissociation constant incubated for 240 mins by liquid scintillation counting method
Measurement: Kd = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 190.25, ALogP 0.56, HBA 3, HBD 1, PSA 34.03, QED 0.65
Compound (SMILES): O=c1cccc2n1C[C@H]1C[C@@H]2CN(Cc2ccccc2)C1
InChIKey: OKPJEOSIUJHZFG-JKSUJKDBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha4beta2 nicotinic acetylcholine receptor in rat brain cortex membrane homogenates
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 280.37, ALogP 2.47, HBA 3, HBD 0, PSA 25.24, QED 0.84
Compound (SMILES): O=c1cccc2n1C[C@H]1C[C@@H]2CN(Cc2ccc(F)cc2)C1
InChIKey: SAIIUQKGOHHUHH-LSDHHAIUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha4beta2 nicotinic acetylcholine receptor in rat brain cortex membrane homogenates
Measurement: Ki = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 298.36, ALogP 2.61, HBA 3, HBD 0, PSA 25.24, QED 0.85
Compound (SMILES): O=c1cccc2n1C[C@H]1C[C@@H]2CN(CCc2ccccc2)C1
InChIKey: DZMYQTJLGDPNDM-DLBZAZTESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha4beta2 nicotinic acetylcholine receptor in rat brain cortex membrane homogenates
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 294.4, ALogP 2.51, HBA 3, HBD 0, PSA 25.24, QED 0.87
Compound (SMILES): N#Cc1ccc2cc1Oc1ccc3c(c1)[C@@H](CC3)N1CC[C@@H](NCc3cncn3C2)C1=O
InChIKey: DFXJFEAHWLUMQK-DHIUTWEWSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of HDJ2 farnesylation in PSN-1 cells over 7 hr assay in the presence of 50% human serum.
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 425.49, ALogP 3.29, HBA 6, HBD 1, PSA 83.18, QED 0.6
Compound (SMILES): O=c1cccc2n1C[C@H]1C[C@@H]2CN(CCCc2ccccc2)C1
InChIKey: DUOFXVIBBHREMX-ZWKOTPCHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha4beta2 nicotinic acetylcholine receptor in rat brain cortex membrane homogenates
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 308.42, ALogP 2.9, HBA 3, HBD 0, PSA 25.24, QED 0.87
Compound (SMILES): O=c1cccc2n1C[C@H]1C[C@@H]2CN(CCCc2ccc(F)cc2)C1
InChIKey: CUPLVGMPOUXCKN-DLBZAZTESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha4beta2 nicotinic acetylcholine receptor in rat brain cortex membrane homogenates
Measurement: Ki = 611 nM (pChEMBL 6.210000038146973)
Descriptors: MW 326.42, ALogP 3.04, HBA 3, HBD 0, PSA 25.24, QED 0.86
Compound (SMILES): O=C(CCN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)c1ccccc1
InChIKey: NEDQYJFRGKHUBM-DOTOQJQBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha4beta2 nicotinic acetylcholine receptor in rat brain cortex membrane homogenates
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 322.41, ALogP 2.54, HBA 4, HBD 0, PSA 42.31, QED 0.81
Compound (SMILES): O=C(CCN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)c1ccc(F)cc1
InChIKey: AHYIHKOHMXQFAV-GOEBONIOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha4beta2 nicotinic acetylcholine receptor in rat brain cortex membrane homogenates
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 340.4, ALogP 2.68, HBA 4, HBD 0, PSA 42.31, QED 0.8
Compound (SMILES): O=C(CCCN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)c1ccc(F)cc1
InChIKey: NMIDWQFQCDTCMT-DOTOQJQBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha4beta2 nicotinic acetylcholine receptor in rat brain cortex membrane homogenates
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 354.42, ALogP 3.07, HBA 4, HBD 0, PSA 42.31, QED 0.78
Compound (SMILES): CCCCCN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2
InChIKey: YKPIVRMIFPFYRZ-UONOGXRCSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha4beta2 nicotinic acetylcholine receptor in rat brain cortex membrane homogenates
Measurement: Ki = 43.5 nM (pChEMBL 7.360000133514404)
Descriptors: MW 260.38, ALogP 2.46, HBA 3, HBD 0, PSA 25.24, QED 0.78
Compound (SMILES): O=c1cccc2n1C[C@@H]1CNC[C@H]2C1
InChIKey: ANJTVLIZGCUXLD-DTWKUNHWSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR extracted from HEK293 cell membrane assessed as inhibition constant incubated for 60 to 120 mins by liquid scintillation counting method
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 190.25, ALogP 0.56, HBA 3, HBD 1, PSA 34.03, QED 0.65
Compound (SMILES): COc1cc2c3cc1Oc1cc(ccc1O)C[C@@H]1c4c(cc(OC)c(O)c4Oc4ccc(cc4)C[C@@H]3N(C)CC2)CC[N+]1(C)C.[Cl-]
InChIKey: MHXYWXHKLBMJKL-QBYKQQEBSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in HEK-tsA201 cells assessed as inhibition of epibatidine-induced intracellular calcium level by fluorescence plate reader analysis
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 609.74, ALogP 6.7, HBA 7, HBD 2, PSA 80.62, QED 0.24
Compound (SMILES): N#Cc1ccc2cc1Oc1ccc3c(c1)[C@@H](CCC3)N1CC[C@@H](NCc3cncn3C2)C1=O
InChIKey: VWNBOOIWICWEPL-DNQXCXABSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant FTase using [3H]farnesyldiphosphate
Measurement: IC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 439.52, ALogP 3.68, HBA 6, HBD 1, PSA 83.18, QED 0.58
Compound (SMILES): O=c1cccc2n1C[C@@H]1CNC[C@H]2C1
InChIKey: ANJTVLIZGCUXLD-DTWKUNHWSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR extracted from HEK293 cell membrane assessed as inhibition constant incubated for 60 to 120 mins by liquid scintillation counting method
Measurement: Ki = 107.15 nM (pChEMBL 6.96999979019165)
Descriptors: MW 190.25, ALogP 0.56, HBA 3, HBD 1, PSA 34.03, QED 0.65
Compound (SMILES): COc1cc2c3cc1Oc1cc(ccc1O)C[C@@H]1c4c(cc(OC)c(O)c4Oc4ccc(cc4)C[C@@H]3N(C)CC2)CC[N+]1(C)C.[Cl-]
InChIKey: MHXYWXHKLBMJKL-QBYKQQEBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in HEK-tsA201 cells assessed as inhibition of epibatidine-induced intracellular calcium level by fluorescence plate reader analysis
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 609.74, ALogP 6.7, HBA 7, HBD 2, PSA 80.62, QED 0.24
Compound (SMILES): O=c1cccc2n1C[C@@H]1CNC[C@H]2C1
InChIKey: ANJTVLIZGCUXLD-DTWKUNHWSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR extracted from HEK293 cell membrane assessed as dissociation constant incubated for 60 to 120 mins by liquid scintillation counting method
Measurement: Kd = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 190.25, ALogP 0.56, HBA 3, HBD 1, PSA 34.03, QED 0.65
Compound (SMILES): O=c1cccc2n1C[C@@H]1CNC[C@H]2C1
InChIKey: ANJTVLIZGCUXLD-DTWKUNHWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: In vitro binding affinity towards Nicotinic acetylcholine receptor alpha4-beta2 using [3H]cytisine in rat brain
Measurement: Ki = 2.78 nM (pChEMBL 8.5600004196167)
Descriptors: MW 190.25, ALogP 0.56, HBA 3, HBD 1, PSA 34.03, QED 0.65
Compound (SMILES): O=c1cccc2n1C[C@@H]1CNC[C@H]2C1
InChIKey: ANJTVLIZGCUXLD-DTWKUNHWSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Effective concentration in KXalpha-3-beta-4R2 cells expressing rat nicotinic acetylcholine receptor alpha3-beta4 subunits
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 190.25, ALogP 0.56, HBA 3, HBD 1, PSA 34.03, QED 0.65
Compound (SMILES): O=c1cccc2n1C[C@@H]1CNC[C@H]2C1
InChIKey: ANJTVLIZGCUXLD-DTWKUNHWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Change in membrane potential in K-177 cells expressing acetylcholine central neuronal receptor alpha4-beta2 subunits 
Measurement: EC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 190.25, ALogP 0.56, HBA 3, HBD 1, PSA 34.03, QED 0.65
Compound (SMILES): O=c1cccc2n1C[C@@H]1CNC[C@H]2C1
InChIKey: ANJTVLIZGCUXLD-DTWKUNHWSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P02708
Assay: Change in membrane potential in TE-671 cells expressing acetylcholine neuromuscular receptors
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 190.25, ALogP 0.56, HBA 3, HBD 1, PSA 34.03, QED 0.65
Compound (SMILES): O=c1cccc2n1C[C@@H]1CNC[C@H]2C1
InChIKey: ANJTVLIZGCUXLD-DTWKUNHWSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]epibatidine from rat alpha-2-beta-2 nACHR expressed in human HEK293 cells
Measurement: Ki = 1.07 nM (pChEMBL 8.970000267028809)
Descriptors: MW 190.25, ALogP 0.56, HBA 3, HBD 1, PSA 34.03, QED 0.65
Compound (SMILES): O=c1cccc2n1C[C@@H]1CNC[C@H]2C1
InChIKey: ANJTVLIZGCUXLD-DTWKUNHWSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]epibatidine from rat alpha-2-beta-4 nACHR expressed in human HEK293 cells
Measurement: Ki = 5.41 nM (pChEMBL 8.270000457763672)
Descriptors: MW 190.25, ALogP 0.56, HBA 3, HBD 1, PSA 34.03, QED 0.65
Compound (SMILES): O=c1cccc2n1C[C@@H]1CNC[C@H]2C1
InChIKey: ANJTVLIZGCUXLD-DTWKUNHWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha-4-beta-4 nACHR expressed in human HEK293 cells
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 190.25, ALogP 0.56, HBA 3, HBD 1, PSA 34.03, QED 0.65
Compound (SMILES): O=c1cccc2n1C[C@@H]1CNC[C@H]2C1
InChIKey: ANJTVLIZGCUXLD-DTWKUNHWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat forebrain alpha4beta2 nACHR
Measurement: Ki = 1.92 nM (pChEMBL 8.720000267028809)
Descriptors: MW 190.25, ALogP 0.56, HBA 3, HBD 1, PSA 34.03, QED 0.65
Compound (SMILES): O=c1cccc2n1C[C@@H]1CNC[C@H]2C1
InChIKey: ANJTVLIZGCUXLD-DTWKUNHWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]epibatidine from human recombinant alpha4beta2 nAChR in HEK293 cells by SPA assay
Measurement: Ki = 2.59 nM (pChEMBL 8.59000015258789)
Descriptors: MW 190.25, ALogP 0.56, HBA 3, HBD 1, PSA 34.03, QED 0.65
Compound (SMILES): O=c1cccc2n1C[C@@H]1CNC[C@H]2C1
InChIKey: ANJTVLIZGCUXLD-DTWKUNHWSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]epibatidine from human recombinant alpha-3-beta-4 nAChR in HEK293 cells by SPA assay
Measurement: Ki = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 190.25, ALogP 0.56, HBA 3, HBD 1, PSA 34.03, QED 0.65
Compound (SMILES): O=c1cccc2n1C[C@@H]1CNC[C@H]2C1
InChIKey: ANJTVLIZGCUXLD-DTWKUNHWSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Compound was evaluated for functional potencies and efficacies at human Nicotinic acetylcholine receptor subtype IMR-32 (ganglionic)
Measurement: EC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 190.25, ALogP 0.56, HBA 3, HBD 1, PSA 34.03, QED 0.65
Compound (SMILES): O=c1cccc2n1C[C@@H]1CNC[C@H]2C1
InChIKey: ANJTVLIZGCUXLD-DTWKUNHWSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Binding affinity towards rat nicotinic acetylcholine receptor alpha2-beta2 expressed in HEK293 cells using [3H]EB as radioligand
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 190.25, ALogP 0.56, HBA 3, HBD 1, PSA 34.03, QED 0.65
Compound (SMILES): O=c1cccc2n1C[C@@H]1CNC[C@H]2C1
InChIKey: ANJTVLIZGCUXLD-DTWKUNHWSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Binding affinity towards rat Nicotinic acetylcholine receptor alpha3-beta2 expressed in HEK293 cells using [3H]EB as radioligand
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 190.25, ALogP 0.56, HBA 3, HBD 1, PSA 34.03, QED 0.65
Compound (SMILES): O=c1cccc2n1C[C@@H]1CNC[C@H]2C1
InChIKey: ANJTVLIZGCUXLD-DTWKUNHWSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Binding affinity towards rat Nicotinic acetylcholine receptor alpha3-beta4 expressed in HEK293 cells using [3H]EB as radioligand
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 190.25, ALogP 0.56, HBA 3, HBD 1, PSA 34.03, QED 0.65
Compound (SMILES): O=c1cccc2n1C[C@@H]1CNC[C@H]2C1
InChIKey: ANJTVLIZGCUXLD-DTWKUNHWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Binding affinity towards rat Nicotinic acetylcholine receptor alpha4-beta2 expressed in HEK293 cells using [3H]EB as radioligand
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 190.25, ALogP 0.56, HBA 3, HBD 1, PSA 34.03, QED 0.65
Compound (SMILES): O=c1cccc2n1C[C@@H]1CNC[C@H]2C1
InChIKey: ANJTVLIZGCUXLD-DTWKUNHWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity towards rat Nicotinic acetylcholine receptor alpha4-beta4 expressed in HEK293 cells using [3H]EB as radioligand
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 190.25, ALogP 0.56, HBA 3, HBD 1, PSA 34.03, QED 0.65
Compound (SMILES): O=c1cccc2n1C[C@@H]1CNC[C@H]2C1
InChIKey: ANJTVLIZGCUXLD-DTWKUNHWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of (+/-)-[3H]epibatidine from alpha4beta2 nicotinic acetylcholine receptor in rat brain cortex membrane homogenates
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 190.25, ALogP 0.56, HBA 3, HBD 1, PSA 34.03, QED 0.65
Compound (SMILES): O=c1cccc2n1C[C@@H]1CNC[C@H]2C1
InChIKey: ANJTVLIZGCUXLD-DTWKUNHWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha4beta2 nicotinic acetylcholine receptor in rat brain cortex membrane homogenates
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 190.25, ALogP 0.56, HBA 3, HBD 1, PSA 34.03, QED 0.65
Compound (SMILES): O=c1cccc2n1C[C@@H]1CNC[C@H]2C1
InChIKey: ANJTVLIZGCUXLD-DTWKUNHWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: in vitro binding affinity by inhibiting [3H]cytisine binding in rat brain tissue at Nicotinic acetylcholine receptor alpha4-beta2
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 190.25, ALogP 0.56, HBA 3, HBD 1, PSA 34.03, QED 0.65
Compound (SMILES): O=c1cccc2n1C[C@@H]1CNC[C@H]2C1
InChIKey: ANJTVLIZGCUXLD-DTWKUNHWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: In vitro binding affinity by inhibiting [3H]dopamine release in rat brain tissue at Nicotinic acetylcholine receptor alpha4-beta2
Measurement: EC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 190.25, ALogP 0.56, HBA 3, HBD 1, PSA 34.03, QED 0.65
Compound (SMILES): O=c1cccc2n1C[C@@H]1CNC[C@H]2C1
InChIKey: ANJTVLIZGCUXLD-DTWKUNHWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR
Measurement: IC50 = 69.18 nM (pChEMBL 7.159999847412109)
Descriptors: MW 190.25, ALogP 0.56, HBA 3, HBD 1, PSA 34.03, QED 0.65
Compound (SMILES): O=c1cccc2n1C[C@@H]1CNC[C@H]2C1
InChIKey: ANJTVLIZGCUXLD-DTWKUNHWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Binding affinity against nicotinic acetylcholine receptor alpha4-beta2 in human HEK293 cells using [3H]- nicotine as radioligand
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 190.25, ALogP 0.56, HBA 3, HBD 1, PSA 34.03, QED 0.65
Compound (SMILES): O=c1cccc2n1C[C@@H]1CNC[C@H]2C1
InChIKey: ANJTVLIZGCUXLD-DTWKUNHWSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Effective concentration against Nicotinic acetylcholine receptor alpha3-beta2 expressed in xenopus oocytes
Measurement: EC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 190.25, ALogP 0.56, HBA 3, HBD 1, PSA 34.03, QED 0.65
Compound (SMILES): O=c1cccc2n1C[C@@H]1CNC[C@H]2C1
InChIKey: ANJTVLIZGCUXLD-DTWKUNHWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]nicotine binding to nicotinic acetylcholine receptor alpha4-beta2 of rat cortex
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 190.25, ALogP 0.56, HBA 3, HBD 1, PSA 34.03, QED 0.65
Compound (SMILES): O=c1cccc2n1C[C@@H]1CNC[C@H]2C1
InChIKey: ANJTVLIZGCUXLD-DTWKUNHWSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Inhibition of [3H]epibatidine binding to nicotinic acetylcholine receptor alpha3-beta4 of human IMR32 cells
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 190.25, ALogP 0.56, HBA 3, HBD 1, PSA 34.03, QED 0.65
Compound (SMILES): O=c1cccc2n1C[C@@H]1CNC[C@H]2C1
InChIKey: ANJTVLIZGCUXLD-DTWKUNHWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of (+/-)-[3H]epibatidine from alpha4beta2 nAChR in rat cortical membrane
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 190.25, ALogP 0.56, HBA 3, HBD 1, PSA 34.03, QED 0.65
Compound (SMILES): O=c1cccc2n1C[C@@H]1CNC[C@H]2C1
InChIKey: ANJTVLIZGCUXLD-DTWKUNHWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from rat alpha4beta2 nAChR in rat brain cell membrane
Measurement: Ki = 1.06 nM (pChEMBL 8.970000267028809)
Descriptors: MW 190.25, ALogP 0.56, HBA 3, HBD 1, PSA 34.03, QED 0.65
Compound (SMILES): O=c1cccc2n1C[C@@H]1CNC[C@H]2C1
InChIKey: ANJTVLIZGCUXLD-DTWKUNHWSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P02708
Assay: Binding affinity to human Nicotinic acetylcholine receptor alpha-1-beta-gamma-delta expressed in HEK 293 cells using [3H]alpha-bungarotoxin
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 190.25, ALogP 0.56, HBA 3, HBD 1, PSA 34.03, QED 0.65
Compound (SMILES): O=c1cccc2n1C[C@@H]1CNC[C@H]2C1
InChIKey: ANJTVLIZGCUXLD-DTWKUNHWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]nicotine from alpha4beta2 nAChR in Sprague-Dawley rat brain membrane
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 190.25, ALogP 0.56, HBA 3, HBD 1, PSA 34.03, QED 0.65
Compound (SMILES): O=c1cccc2n1C[C@@H]1CNC[C@H]2C1
InChIKey: ANJTVLIZGCUXLD-DTWKUNHWSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR in IMR32 cells
Measurement: Ki = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 190.25, ALogP 0.56, HBA 3, HBD 1, PSA 34.03, QED 0.65
Compound (SMILES): O=c1cccc2n1C[C@@H]1CNC[C@H]2C1
InChIKey: ANJTVLIZGCUXLD-DTWKUNHWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Binding affinity to rat alpha4beta2 nAChR
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 190.25, ALogP 0.56, HBA 3, HBD 1, PSA 34.03, QED 0.65
Compound (SMILES): O=c1cccc2n1C[C@@H]1CNC[C@H]2C1
InChIKey: ANJTVLIZGCUXLD-DTWKUNHWSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in HEK cells
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 190.25, ALogP 0.56, HBA 3, HBD 1, PSA 34.03, QED 0.65
Compound (SMILES): O=c1cccc2n1C[C@@H]1CNC[C@H]2C1
InChIKey: ANJTVLIZGCUXLD-DTWKUNHWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortex
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 190.25, ALogP 0.56, HBA 3, HBD 1, PSA 34.03, QED 0.65
Compound (SMILES): O=c1cccc2n1C[C@@H]1CNC[C@H]2C1
InChIKey: ANJTVLIZGCUXLD-DTWKUNHWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Inactivation of alpha4beta2* nAChR high affinity site (unknown origin) expressed in xenopus oocytes by electrophysiology method
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 190.25, ALogP 0.56, HBA 3, HBD 1, PSA 34.03, QED 0.65
Compound (SMILES): O=c1cccc2n1C[C@@H]1CNC[C@H]2C1
InChIKey: ANJTVLIZGCUXLD-DTWKUNHWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Inactivation of alpha4beta2* nAChR low affinity site (unknown origin) expressed in xenopus oocytes by electrophysiology method
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 190.25, ALogP 0.56, HBA 3, HBD 1, PSA 34.03, QED 0.65
Compound (SMILES): O=c1cccc2n1C[C@@H]1CNC[C@H]2C1
InChIKey: ANJTVLIZGCUXLD-DTWKUNHWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Activation of alpha4beta2* nAChR high affinity site (unknown origin) expressed in xenopus oocytes by electrophysiology method
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 190.25, ALogP 0.56, HBA 3, HBD 1, PSA 34.03, QED 0.65
Compound (SMILES): O=c1cccc2n1C[C@@H]1CNC[C@H]2C1
InChIKey: ANJTVLIZGCUXLD-DTWKUNHWSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Partial agonist activity at alpha3beta4 nAChR (unknown origin)
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 190.25, ALogP 0.56, HBA 3, HBD 1, PSA 34.03, QED 0.65
Compound (SMILES): O=c1cccc2n1C[C@@H]1CNC[C@H]2C1
InChIKey: ANJTVLIZGCUXLD-DTWKUNHWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Partial agonist activity at alpha4beta2 nAChR (unknown origin)
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 190.25, ALogP 0.56, HBA 3, HBD 1, PSA 34.03, QED 0.65
Compound (SMILES): O=c1cccc2n1C[C@@H]1CNC[C@H]2C1
InChIKey: ANJTVLIZGCUXLD-DTWKUNHWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR by Cheng-Prusoff equation analysis
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 190.25, ALogP 0.56, HBA 3, HBD 1, PSA 34.03, QED 0.65
Compound (SMILES): O=c1cccc2n1C[C@@H]1CNC[C@H]2C1
InChIKey: ANJTVLIZGCUXLD-DTWKUNHWSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Binding to Nicotinic Receptor Subtypes: The binding of a group of compounds mentioned above were tested for their affinity at different nAChR subtypes, specifically the α4β2, the α3β4 and α7. The protocol for these tests is set out below, and the results are provided at Table 1 below. Binding to Heterologously Expressed_α4β2 and α3β4 Human SubtypesHEK 293 cells were grown in Dulbecco's modified Eagle medium supplemented with 10% fetal bovine serum, 1% L-Glutamine, 100 units/ml penicillin G, and 100 μg/streptomycin in a humidified atmosphere containing 10% CO2. The cDNAs encoding α3 and β4 or α4 and β2 (were transfected into the HEK 293 cells at 30% confluency). The cell transfections were carried out in 100 mm Petri dishes using 30 μL of JetPEI (Polypus, France) (1 mg/ml, pH 7.2) and 3 μg of each cDNA. After 24 h transfection, the cells were collected, washed with PBS by centrifugation, and used for binding analysis.[3H]-epibatidine saturation binding experiments to HEK transfected α3β4 or α4β2 receptors were performed by means of overnight incubation at 4° C. at concentrations ranging from 0.005 to 1 nM in a buffer containing 50 mM Tris-HCl, pH 7, 150 mM NaCl, 5 mM KCl, 1 mM MgCl2, 2.5 mM CaCl2and 2 mg/ml BSA, in the presence (aspecific binding) or absence (total binding) of 100 nM cold epibatidine. Specific ligand binding was defined as total binding minus the binding in the presence of 100 nM cold epibatidine.
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 190.25, ALogP 0.56, HBA 3, HBD 1, PSA 34.03, QED 0.65
Compound (SMILES): O=c1cccc2n1C[C@@H]1CNC[C@H]2C1
InChIKey: ANJTVLIZGCUXLD-DTWKUNHWSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P07510
Assay: Change in membrane potential in TE-671 cells expressing acetylcholine neuromuscular receptors
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 190.25, ALogP 0.56, HBA 3, HBD 1, PSA 34.03, QED 0.65
Compound (SMILES): O=c1cccc2n1C[C@@H]1CNC[C@H]2C1
InChIKey: ANJTVLIZGCUXLD-DTWKUNHWSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P07510
Assay: Binding affinity to human Nicotinic acetylcholine receptor alpha-1-beta-gamma-delta expressed in HEK 293 cells using [3H]alpha-bungarotoxin
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 190.25, ALogP 0.56, HBA 3, HBD 1, PSA 34.03, QED 0.65
Compound (SMILES): O=c1cccc2n1C[C@@H]1CNC[C@H]2C1
InChIKey: ANJTVLIZGCUXLD-DTWKUNHWSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07001
Assay: Change in membrane potential in TE-671 cells expressing acetylcholine neuromuscular receptors
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 190.25, ALogP 0.56, HBA 3, HBD 1, PSA 34.03, QED 0.65
Compound (SMILES): O=c1cccc2n1C[C@@H]1CNC[C@H]2C1
InChIKey: ANJTVLIZGCUXLD-DTWKUNHWSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07001
Assay: Binding affinity to human Nicotinic acetylcholine receptor alpha-1-beta-gamma-delta expressed in HEK 293 cells using [3H]alpha-bungarotoxin
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 190.25, ALogP 0.56, HBA 3, HBD 1, PSA 34.03, QED 0.65
Compound (SMILES): CNC(=O)NC(=N)NCCC[C@@H]1NC(=O)[C@@H](C)NC(=O)C[C@@H](C(=O)N2CCC(Cc3ccccc3)CC2)NC(=O)C[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O
InChIKey: ANIRAZOMJYMECF-OUXOSDSYSA-N
Target: Chitinase B (SINGLE PROTEIN), Serratia marcescens
UniProt: P11797
Assay: Inhibition of Serratia marcescens chitinase B
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 832.96, ALogP -0.39, HBA 9, HBD 9, PSA 271.33, QED 0.09
Compound (SMILES): CNC(=O)NC(=N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)C[C@@H](C(=O)O)NC(=O)C[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O
InChIKey: SQVAEHKWRUXXKV-UUNMLIRYSA-N
Target: Chitinase B (SINGLE PROTEIN), Serratia marcescens
UniProt: P11797
Assay: Inhibition of Serratia marcescens chitinase B
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 751.8, ALogP -1.57, HBA 9, HBD 10, PSA 288.32, QED 0.08
Compound (SMILES): Cc1cccc(CN(C)CCCn2c(=O)oc3ccccc32)c1
InChIKey: XTZHJYGDRBPZMM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor in rat liver membrane by liquid scintillation counting
Measurement: Ki = 1835 nM (pChEMBL 5.739999771118164)
Descriptors: MW 310.4, ALogP 3.43, HBA 4, HBD 0, PSA 38.38, QED 0.7
Compound (SMILES): O=C(c1cc2[nH]c(=O)c3ccccc3n2n1)N1CCN(CC2CC2)CC1
InChIKey: JAMHPTRGQYVYBY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by scintillation proximity assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 351.41, ALogP 1.34, HBA 5, HBD 1, PSA 73.71, QED 0.77
Compound (SMILES): N#Cc1cc(N2CCN(CCN3Cc4ccccc4C3)C2=O)ccc1F
InChIKey: DGTBKKBZRIVWMP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in CHO cells by [35S]GTP-gamma-S-based scintillation spectrometry
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 350.4, ALogP 2.96, HBA 3, HBD 0, PSA 50.58, QED 0.85
Compound (SMILES): COC(=O)Nc1ccc2c(c1)sc1cc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)ccc12
InChIKey: KRVMUJILUZQWCW-KRWDZBQOSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 436.51, ALogP 3.62, HBA 6, HBD 3, PSA 121.8, QED 0.54
Compound (SMILES): CCOC(=O)Nc1ccc2c(c1)sc1cc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)ccc12
InChIKey: ZURXLNWQPVEFOH-GOSISDBHSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12
Measurement: IC50 = 100.1 nM (pChEMBL 7)
Descriptors: MW 450.54, ALogP 4.01, HBA 6, HBD 3, PSA 121.8, QED 0.5
Compound (SMILES): COc1cc(/C=C/C(=O)NCCc2c[nH]c3ccc(O)cc23)ccc1O
InChIKey: WGHKJYWENWLOMY-XVNBXDOJSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase after 25 mins by spectrophotometry
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 352.39, ALogP 2.96, HBA 4, HBD 4, PSA 94.58, QED 0.51
Compound (SMILES): O=C(c1cc2[nH]c(=O)c3ccccc3n2n1)N1CCC(CN2CCOCC2)CC1
InChIKey: QEKQCZISWRPRTG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by scintillation proximity assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 395.46, ALogP 1.36, HBA 6, HBD 1, PSA 82.94, QED 0.72
Compound (SMILES): CC(C)Oc1cccc(N2CCN(CCN3Cc4ccccc4C3)C2=O)c1
InChIKey: ZDHMHTKEGJLXMO-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in CHO cells by [35S]GTP-gamma-S-based scintillation spectrometry
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 365.48, ALogP 3.73, HBA 3, HBD 0, PSA 36.02, QED 0.78
Compound (SMILES): COc1ccc(CN(C)C(C)CCn2c(=O)oc3ccccc32)cc1
InChIKey: ATYZMFRJGSXKIW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor in rat liver membrane by liquid scintillation counting
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 340.42, ALogP 3.51, HBA 5, HBD 0, PSA 47.61, QED 0.66
Compound (SMILES): CC(C)OC(=O)Nc1ccc2c(c1)sc1cc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)ccc12
InChIKey: WUJPOLIUEWWSHN-IBGZPJMESA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12
Measurement: IC50 = 23.1 nM (pChEMBL 7.639999866485596)
Descriptors: MW 464.57, ALogP 4.4, HBA 6, HBD 3, PSA 121.8, QED 0.48
Compound (SMILES): Cc1cnc(CN2CCn3c(nc(C(=O)NCc4ccc(F)cc4)c(O)c3=O)C2(C)C)o1
InChIKey: HOESTEKERCFAPI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity treated after enzyme assembly and washing
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 441.46, ALogP 2.07, HBA 8, HBD 2, PSA 113.49, QED 0.62