lovingscience/chembl-v37-raw-activities huggingface dataset:
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: Agonist activity at high sensitivity and low sensitivity alpha4beta2-nAChR expressed in human SH-EP1 cells by 86Rb+ ion flux assay
Measurement: EC50 = 19.1 nM (pChEMBL 7.71999979019165)
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), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]-cytisine from alpha4beta2 nicotine acetylcholine receptor in rat brain homogenates after 60 mins
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 203.29, ALogP 1.13, HBA 3, HBD 1, PSA 28.16, QED 0.74
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: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in human SH-SY5Y cells
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
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; 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 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 201.27, ALogP 1.49, HBA 3, HBD 1, PSA 37.81, 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: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in human SH-SY5Y cells
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
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: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in human SH-SY5Y cells
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
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: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in human SH-SY5Y cells
Measurement: Ki = 1305 nM (pChEMBL 5.880000114440918)
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: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in human SH-SY5Y cells
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
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; 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 > 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; 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 = 25 nM (pChEMBL 7.599999904632568)
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: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in human SH-SY5Y cells
Measurement: Ki = 507 nM (pChEMBL 6.289999961853027)
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: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in human SH-SY5Y cells
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
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; 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 = 17 nM (pChEMBL 7.769999980926514)
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; 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 = 17 nM (pChEMBL 7.769999980926514)
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: 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 = 73 nM (pChEMBL 7.139999866485596)
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/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 = 37 nM (pChEMBL 7.429999828338623)
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/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 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/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 = 7531 nM (pChEMBL 5.119999885559082)
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: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in human SH-SY5Y cells
Measurement: Ki = 14.3 nM (pChEMBL 7.840000152587891)
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: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in human SH-SY5Y cells
Measurement: Ki = 596 nM (pChEMBL 6.21999979019165)
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/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 = 69 nM (pChEMBL 7.159999847412109)
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/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 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/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 = 23 nM (pChEMBL 7.639999866485596)
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: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in human SH-SY5Y cells
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
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; 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 = 8.3 nM (pChEMBL 8.079999923706055)
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: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in human SH-SY5Y cells
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
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/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha2beta2-nAChRs after 4 hrs by scintillation counting
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
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 alpha2beta2-nAChRs after 4 hrs by scintillation counting
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
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 alpha2beta2-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): C1=C(c2cccnc2)C[C@@H]2CNC[C@H]1C2
InChIKey: RCSZDVCUNQPLHO-WDEREUQCSA-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 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; 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 = 12 nM (pChEMBL 7.920000076293945)
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; 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 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; 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 = 7664 nM (pChEMBL 5.119999885559082)
Descriptors: MW 214.31, ALogP 2.44, HBA 2, HBD 0, PSA 16.13, QED 0.71
Compound (SMILES): CC(C)Oc1cncc(C2=CC3CNCC(C2)C3)c1
InChIKey: LYGZRGMHPFAAMR-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 = 562 nM (pChEMBL 6.25)
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; 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 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; 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 = 654 nM (pChEMBL 6.179999828338623)
Descriptors: MW 292.38, ALogP 3.89, HBA 3, HBD 1, PSA 34.15, QED 0.93
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; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]epibatidine from rat alpha2beta4-nAChRs after 4 hrs by scintillation counting
Measurement: Ki = 85.4 nM (pChEMBL 7.070000171661377)
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; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]epibatidine from rat alpha2beta4-nAChRs after 4 hrs by scintillation counting
Measurement: Ki = 137.6 nM (pChEMBL 6.860000133514404)
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; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]epibatidine from rat alpha2beta4-nAChRs after 4 hrs by scintillation counting
Measurement: Ki = 41.8 nM (pChEMBL 7.380000114440918)
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: Displacement of [3H]nicotine from human alpha4beta2 nAChR expressed in human SH-EP1 cells
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
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: Displacement of [3H]nicotine from human alpha4beta2 nAChR expressed in human SH-EP1 cells
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 201.27, ALogP 1.49, HBA 3, HBD 1, PSA 37.81, 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: Displacement of [3H]nicotine from human alpha4beta2 nAChR expressed in human SH-EP1 cells
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
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: Displacement of [3H]nicotine from human alpha4beta2 nAChR expressed in human SH-EP1 cells
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
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: Displacement of [3H]nicotine from human alpha4beta2 nAChR expressed in human SH-EP1 cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
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: 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 0.76
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: Displacement of [3H]nicotine from human alpha4beta2 nAChR expressed in human SH-EP1 cells
Measurement: Ki = 797 nM (pChEMBL 6.099999904632568)
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: Displacement of [3H]nicotine from human alpha4beta2 nAChR expressed in human SH-EP1 cells
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
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: Displacement of [3H]nicotine from human alpha4beta2 nAChR expressed in human SH-EP1 cells
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
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: Displacement of [3H]nicotine from human alpha4beta2 nAChR expressed in human SH-EP1 cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
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: Displacement of [3H]nicotine from human alpha4beta2 nAChR expressed in human SH-EP1 cells
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
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: Displacement of [3H]nicotine from human alpha4beta2 nAChR expressed in human SH-EP1 cells
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
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: 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 = 2.3 nM (pChEMBL 8.640000343322754)
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; 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 = 2.3 nM (pChEMBL 8.640000343322754)
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; 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 = 6661 nM (pChEMBL 5.179999828338623)
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; 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 > 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: Displacement of [3H]nicotine from human alpha4beta2 nAChR expressed in human SH-EP1 cells
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
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: Displacement of [3H]nicotine from human alpha4beta2 nAChR expressed in human SH-EP1 cells
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
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; 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 = 164 nM (pChEMBL 6.789999961853027)
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; 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 > 10000 nM (pChEMBL 5)
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; 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 = 62 nM (pChEMBL 7.210000038146973)
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: Displacement of [3H]nicotine from human alpha4beta2 nAChR expressed in human SH-EP1 cells
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
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: Displacement of [3H]nicotine from human alpha4beta2 nAChR expressed in human SH-EP1 cells
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
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: Displacement of [3H]nicotine from human alpha4beta2 nAChR expressed in human SH-EP1 cells
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
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; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4-nAChRs after 4 hrs by scintillation counting
Measurement: Ki = 1976 nM (pChEMBL 5.699999809265137)
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; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4-nAChRs after 4 hrs by scintillation counting
Measurement: Ki = 3224 nM (pChEMBL 5.489999771118164)
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; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta2-nAChRs after 4 hrs by scintillation counting
Measurement: Ki = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 232.33, ALogP 2.34, HBA 3, HBD 1, PSA 34.15, QED 0.85
Compound (SMILES): C1=C(c2cccnc2)C[C@@H]2CNC[C@H]1C2
InChIKey: RCSZDVCUNQPLHO-WDEREUQCSA-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 = 23 nM (pChEMBL 7.639999866485596)
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/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in human SH-SY5Y cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
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/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in human SH-SY5Y cells
Measurement: Ki = 1796 nM (pChEMBL 5.75)
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/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in human SH-SY5Y cells
Measurement: Ki = 534 nM (pChEMBL 6.269999980926514)
Descriptors: MW 214.31, ALogP 2.44, HBA 2, HBD 0, PSA 16.13, QED 0.71
Compound (SMILES): CC(C)Oc1cncc(C2=CC3CNCC(C2)C3)c1
InChIKey: LYGZRGMHPFAAMR-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 = 4.8 nM (pChEMBL 8.319999694824219)
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/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in human SH-SY5Y cells
Measurement: Ki = 1726 nM (pChEMBL 5.760000228881836)
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/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in human SH-SY5Y cells
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 292.38, ALogP 3.89, HBA 3, HBD 1, PSA 34.15, QED 0.93
Compound (SMILES): Cc1c(-c2ccccn2)nc2cc(F)ccc2c1N1CC2(CCOCC2)c2ncc(N3CCOCC3)cc21
InChIKey: JZYCUVQYCHLFBL-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant full length N-terminal polyHis-tagged PI3K p110alpha/p85alpha (unknown origin) expressed in baculovirus infected Sf9 cells using PIP2 as substrate in presence of ATP incubated for 20 mins by Alphascreen assay
Measurement: IC50 = 4610 nM (pChEMBL 5.340000152587891)
Descriptors: MW 511.6, ALogP 5.18, HBA 7, HBD 0, PSA 63.61, QED 0.38
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; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta2-nAChRs after 4 hrs by scintillation counting
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
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; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta2-nAChRs after 4 hrs by scintillation counting
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
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; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4-nAChRs after 4 hrs by scintillation counting
Measurement: Ki = 852.1 nM (pChEMBL 6.070000171661377)
Descriptors: MW 232.33, ALogP 2.34, HBA 3, HBD 1, PSA 34.15, QED 0.85
Compound (SMILES): Cc1c(-c2ccccn2)nc2cc(F)ccc2c1N1CC2(CCOCC2)c2ncc(N3CCOCC3)cc21
InChIKey: JZYCUVQYCHLFBL-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant full length N-terminal polyHis-tagged PI3K p110beta/p85alpha (unknown origin) expressed in baculovirus infected Sf9 cells using PIP2 as substrate in presence of ATP incubated for 20 mins by Alphascreen assay
Measurement: IC50 = 78.6 nM (pChEMBL 7.110000133514404)
Descriptors: MW 511.6, ALogP 5.18, HBA 7, HBD 0, PSA 63.61, QED 0.38
Compound (SMILES): C1=C(c2cccnc2)C[C@@H]2CNC[C@H]1C2
InChIKey: RCSZDVCUNQPLHO-WDEREUQCSA-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 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; 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 = 0.2 nM (pChEMBL 9.699999809265137)
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; 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 = 9.4 nM (pChEMBL 8.029999732971191)
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; 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 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 214.31, ALogP 2.44, HBA 2, HBD 0, PSA 16.13, QED 0.71
Compound (SMILES): CC(C)Oc1cncc(C2=CC3CNCC(C2)C3)c1
InChIKey: LYGZRGMHPFAAMR-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 = 0.26 nM (pChEMBL 9.59000015258789)
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; 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 = 2.2 nM (pChEMBL 8.65999984741211)
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; 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 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 292.38, ALogP 3.89, HBA 3, HBD 1, PSA 34.15, QED 0.93
Compound (SMILES): Cc1c(-c2ccccn2)nc2cc(F)ccc2c1N1CC2(CCOCC2)c2ncc(N3CCOCC3)cc21
InChIKey: JZYCUVQYCHLFBL-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant full length N-terminal polyHis-tagged PI3K p110delta/p85alpha (unknown origin) expressed in baculovirus infected Sf9 cells using PIP2 as substrate in presence of ATP incubated for 20 mins by Alphascreen assay
Measurement: IC50 = 20.2 nM (pChEMBL 7.699999809265137)
Descriptors: MW 511.6, ALogP 5.18, HBA 7, HBD 0, PSA 63.61, QED 0.38
Compound (SMILES): O=C1Nc2ccccc2Nc2cc(-c3ccncc3)ccc21
InChIKey: WQEJLZRJDSKLCZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP4K4
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 287.32, ALogP 4.06, HBA 3, HBD 2, PSA 54.02, QED 0.71
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@@H](CCSC)n3cc(CCO)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H]([C@@H](C)CC)n3cc(CCCCN=C(N)N)nn3)CC2)n1
InChIKey: OXQHTVRMFATSBN-FUHXMSDJSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 1306.78
Compound (SMILES): O=C(c1coc(C2CC2)n1)N(C1CCCCC1)C1CCCCC1
InChIKey: XXKUOUAAFYMOTQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose-response cell-based counterscreen assay to identify agonists of the Sphingosine 1-Phosphate Receptor 3 (S1P3): Sphingosine 1-Phosphate Receptor 2 (S1P2) agonist assay. (Class of assay: confirmatory) 
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 316.45, ALogP 4.66, HBA 3, HBD 0, PSA 46.34, QED 0.81
Compound (SMILES): C/C(CCc1ccccc1)=N\NC(=O)c1ccccc1
InChIKey: QHCKGIHINHFNMR-NBVRZTHBSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 266.34, ALogP 3.43, HBA 2, HBD 1, PSA 41.46, QED 0.65
Compound (SMILES): N#C/C(=N\Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)C(N)=S
InChIKey: ZEKKGDYTYQNRFI-RCCKNPSSSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 385.47, ALogP 2.02, HBA 6, HBD 2, PSA 111.58, QED 0.46
Compound (SMILES): Fc1cccc(F)c1/C=N/NC(=S)Nc1cccnc1
InChIKey: YPKXLZGTGYNKFC-CAOOACKPSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 292.31, ALogP 2.68, HBA 3, HBD 2, PSA 49.31, QED 0.52
Compound (SMILES): COc1ccc(OC)c(NC(=O)CC(C)S(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)c1
InChIKey: HFPZNQJSLSLRIZ-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule Activators of Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) 
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 446.53, ALogP 2.8, HBA 6, HBD 1, PSA 102.01, QED 0.7
Compound (SMILES): CCOC(=O)C(C(=O)OCC)c1c(Cl)cnn(Cc2cccc3ccccc23)c1=O
InChIKey: BRVRNNCTGPTWPK-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based counterscreen for antagonists of the G-protein coupled receptor 7 (GPR7): cell-based dose response assay to identify antagonists of the melanin-concentrating hormone receptor 1 (MCHR1) Set 5. (Class of assay: confirmatory) 
Measurement: IC50  4030 nM (pChEMBL 5.394999980926514)
Descriptors: MW 428.87, ALogP 3.31, HBA 7, HBD 0, PSA 87.49, QED 0.42
Compound (SMILES): COc1cccc2c1C(=O)C=CC2=O
InChIKey: DBDLTJRCKGCKSK-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of DNA topoisomerase 1 (unknown origin)
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 188.18, ALogP 1.63, HBA 3, HBD 0, PSA 43.37, QED 0.67
Compound (SMILES): O=C(N/N=C/c1ccccc1Cl)c1[nH]nc2c1CCCC2
InChIKey: DWZWVADRKITVKP-RQZCQDPDSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 302.76, ALogP 2.71, HBA 3, HBD 2, PSA 70.14, QED 0.68
Compound (SMILES): COc1cc(/C=C2\S/C(=N\c3ccccc3)N(CCc3c[nH]c4ccccc34)C2=O)ccc1OC(C)C(=O)O
InChIKey: WPHNXQHKYUSFKZ-LDNBCZFNSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 541.63, ALogP 5.88, HBA 6, HBD 2, PSA 104.22, QED 0.26
Compound (SMILES): CC1(C)CC(=O)c2c(C(=O)Nc3ccc(N)cc3)coc2C1
InChIKey: HWVCCOSFFLSWTL-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NTRK3
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 298.34, ALogP 3.27, HBA 4, HBD 2, PSA 85.33, QED 0.83
Compound (SMILES): Oc1nncc(N/N=C/C=C/c2ccccc2)n1
InChIKey: KJCXVBPOBFLDQI-ZAUJTXRMSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 241.25, ALogP 1.69, HBA 6, HBD 2, PSA 83.29, QED 0.63
Compound (SMILES): COc1cc(/C=N/n2nnnc2Nc2ccccc2)cc(OC)c1OC
InChIKey: YXIYBCGMIIPAHZ-WOJGMQOQSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 354.37, ALogP 2.32, HBA 9, HBD 1, PSA 95.68, QED 0.65
Compound (SMILES): CC1CSc2c(C(=O)O)c(=O)c3cc(F)c(N4CCC(N)C4)cc3n21
InChIKey: SHNZBTHVGXHLLD-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: GSK3A
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 363.41, ALogP 2.04, HBA 6, HBD 2, PSA 88.56, QED 0.85
Compound (SMILES): COc1cc(-c2csc3c(C=CC(=O)NCCN(C)C)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
InChIKey: UQNNJYLAPYGZBD-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: GSK3A
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 568.7, ALogP 4.99, HBA 8, HBD 3, PSA 114.51, QED 0.22
Compound (SMILES): COc1ccc2c(c1OC)C[C@@H]1c3c(cc4c(c3-2)OCO4)CCN1C
InChIKey: UVDQDNQWGQFIAO-CQSZACIVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using ATCI as substrate pre-incubated for 10 mins followed by substrate addition measured after 5 mins by microplate reader analysis
Measurement: IC50 = 10510 nM (pChEMBL 4.980000019073486)
Descriptors: MW 339.39, ALogP 3.18, HBA 5, HBD 0, PSA 40.16, QED 0.84
Compound (SMILES): O=C1Nc2ccccc2Nc2cc(-c3ccncc3F)ccc21
InChIKey: PMXPVPGZZRMXIV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP4K4
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 305.31, ALogP 4.2, HBA 3, HBD 2, PSA 54.02, QED 0.71
Compound (SMILES): O=C(N/N=C\c1cc(Br)ccc1O)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: RRJSUJMFJJRYOX-BKUYFWCQSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 466.36, ALogP 3.09, HBA 5, HBD 2, PSA 99.07, QED 0.52
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)c2ccccc2n1
InChIKey: RJPFFSPMWKRWNB-YBFXNURJSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 334.34, ALogP 3.22, HBA 5, HBD 1, PSA 97.49, QED 0.45
Compound (SMILES): Cn1cc(/C=N\O)nc2c(=O)n(-c3ccccc3)c(=O)nc1-2
InChIKey: XWGOOGZGAMEPPH-CHHVJCJISA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 297.27, ALogP 0.24, HBA 8, HBD 1, PSA 102.37, QED 0.41
Compound (SMILES): C/C(=N\Nc1nc2ccccc2[nH]1)c1ccc2c(c1)OCCO2
InChIKey: DFPRJFHWJZDJFP-RGVLZGJSSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 308.34, ALogP 3.17, HBA 5, HBD 2, PSA 71.53, QED 0.58
Compound (SMILES): Cc1ccc(/C=N/NC(=O)c2cccc(S(=O)(=O)Nc3ccccc3Cl)c2)s1
InChIKey: SCXFRQINDUPWGS-CIAFOILYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 433.94, ALogP 4.27, HBA 5, HBD 2, PSA 87.63, QED 0.45
Compound (SMILES): Cc1cc(C(=O)CSc2nnc3scc(-c4ccccc4)n23)c(C)n1-c1cc(F)ccc1F
InChIKey: IOLZEQGCVCYBIR-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of APOBEC3A DNA Deaminase via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) 
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 480.57, ALogP 6.12, HBA 7, HBD 0, PSA 52.19, QED 0.22
Compound (SMILES): Cc1ccc(/N=C/c2sc(O)c3ccccc23)cc1
InChIKey: BEHVOWXUVRYFMY-LICLKQGHSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 267.35, ALogP 4.67, HBA 3, HBD 1, PSA 32.59, QED 0.67