lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Fc1ccc(Oc2cncc(C3=CC4CNCC(C3)C4)c2)cc1
InChIKey: OHTDTNHLFFCQRH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine from human alpha7 nAChR expressed in human HEK/RIC3 cells
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 310.37, ALogP 4.03, HBA 3, HBD 1, PSA 34.15, QED 0.93
Compound (SMILES): COc1ccccc1Oc1cncc(C2=CC3CNCC(C2)C3)c1
InChIKey: TWVKXXKMLUVNDJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine from human alpha7 nAChR expressed in human HEK/RIC3 cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 322.41, ALogP 3.9, HBA 4, HBD 1, PSA 43.38, QED 0.93
Compound (SMILES): C1=C(c2ccc3nccnc3c2)CC2CNCC1C2
InChIKey: HGGAFEZREIVLAZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine from human alpha7 nAChR expressed in human HEK/RIC3 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 251.33, ALogP 2.64, HBA 3, HBD 1, PSA 37.81, QED 0.85
Compound (SMILES): Clc1ccc(C2=CC3CNCC(C2)C3)nn1
InChIKey: BEXHXBAKDDOWBF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR low sensitivity form expressed in human SH-EP1 cells assessed as increase in calcium flux by FLIPR
Measurement: EC50 = 595 nM (pChEMBL 6.21999979019165)
Descriptors: MW 235.72, ALogP 2.14, HBA 3, HBD 1, PSA 37.81, QED 0.81
Compound (SMILES): C1=C(c2cnccn2)CC2CNCC1C2
InChIKey: ACHWGHFEAPJMKT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine from human alpha7 nAChR expressed in human HEK/RIC3 cells
Measurement: Ki = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 201.27, ALogP 1.49, HBA 3, HBD 1, PSA 37.81, QED 0.75
Compound (SMILES): C1=C(c2cncnc2)CC2CNCC1C2
InChIKey: BOLXMIIYJAOMEO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR low sensitivity form expressed in human SH-EP1 cells assessed as increase in calcium flux by FLIPR
Measurement: EC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 201.27, ALogP 1.49, HBA 3, HBD 1, PSA 37.81, QED 0.75
Compound (SMILES): C1=C(c2ccncc2)CC2CNCC1C2
InChIKey: DYJPSVCASDBOSA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine from human alpha7 nAChR expressed in human HEK/RIC3 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 200.29, ALogP 2.09, HBA 2, HBD 1, PSA 24.92, QED 0.75
Compound (SMILES): CN1CC2C=C(c3cnccc3C#N)CC(C2)C1
InChIKey: VSQMVWXIXKDVEZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]nicotine from human alpha4beta2 nAChR expressed in human SH-EP1 cells
Measurement: Ki = 3418 nM (pChEMBL 5.46999979019165)
Descriptors: MW 239.32, ALogP 2.31, HBA 3, HBD 0, PSA 39.92, QED 0.75
Compound (SMILES): N#Cc1ccncc1C1=CC2CNCC(C1)C2
InChIKey: CHUVPNWRFUBJRL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR low sensitivity form expressed in human SH-EP1 cells assessed as increase in calcium flux by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 225.3, ALogP 1.97, HBA 3, HBD 1, PSA 48.71, QED 0.79
Compound (SMILES): Fc1ccc(C2=CC3CNCC(C2)C3)cn1
InChIKey: CRPBMTGSCRKOBR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR low sensitivity form expressed in human SH-EP1 cells assessed as increase in calcium flux by FLIPR
Measurement: EC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 218.28, ALogP 2.23, HBA 2, HBD 1, PSA 24.92, QED 0.73
Compound (SMILES): CN1CC2C=C(c3ccc(F)nc3)CC(C2)C1
InChIKey: GITHBFKKVBHLFE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR low sensitivity form expressed in human SH-EP1 cells assessed as increase in calcium flux by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 232.3, ALogP 2.58, HBA 2, HBD 0, PSA 16.13, QED 0.69
Compound (SMILES): Clc1ccc(C2=CC3CNCC(C2)C3)cn1
InChIKey: QCSSDCOJCQOKNU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR low sensitivity form expressed in human SH-EP1 cells assessed as increase in calcium flux by FLIPR
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 234.73, ALogP 2.75, HBA 2, HBD 1, PSA 24.92, QED 0.76
Compound (SMILES): CN1CC2C=C(c3ccc(Cl)nc3)CC(C2)C1
InChIKey: XOEJXZGEXAMGIL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine from human alpha7 nAChR expressed in human HEK/RIC3 cells
Measurement: Ki = 6530 nM (pChEMBL 5.179999828338623)
Descriptors: MW 248.76, ALogP 3.09, HBA 2, HBD 0, PSA 16.13, QED 0.71
Compound (SMILES): COc1ccc(C2=CC3CNCC(C2)C3)cn1
InChIKey: PMMKTOLCURGBKI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine from human alpha7 nAChR expressed in human HEK/RIC3 cells
Measurement: Ki = 1849 nM (pChEMBL 5.730000019073486)
Descriptors: MW 230.31, ALogP 2.1, HBA 3, HBD 1, PSA 34.15, QED 0.84
Compound (SMILES): COc1ccc(C2=CC3CC(C2)CN(C)C3)cn1
InChIKey: XZMYNLLVUGBWFQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR low sensitivity form expressed in human SH-EP1 cells assessed as increase in calcium flux by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 244.34, ALogP 2.45, HBA 3, HBD 0, PSA 25.36, QED 0.8
Compound (SMILES): Cc1ccc(C2=CC3CNCC(C2)C3)cn1
InChIKey: BEBIEORUESJWFE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR low sensitivity form expressed in human SH-EP1 cells assessed as increase in calcium flux by FLIPR
Measurement: EC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 214.31, ALogP 2.4, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): C1=C(c2ccc(-c3ccccc3)nc2)CC2CNCC1C2
InChIKey: ULUVSICUEWOINW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR low sensitivity form expressed in human SH-EP1 cells assessed as increase in calcium flux by FLIPR
Measurement: EC50 = 9660 nM (pChEMBL 5.010000228881836)
Descriptors: MW 276.38, ALogP 3.76, HBA 2, HBD 1, PSA 24.92, QED 0.9
Compound (SMILES): Clc1ccncc1C1=CC2CNCC(C1)C2
InChIKey: BHFQBHBXODOWRO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR low sensitivity form expressed in human SH-EP1 cells assessed as increase in calcium flux by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 234.73, ALogP 2.75, HBA 2, HBD 1, PSA 24.92, QED 0.81
Compound (SMILES): CN1CC2C=C(c3cnccc3Cl)CC(C2)C1
InChIKey: BHIGQRNBSBBYCZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine from human alpha7 nAChR expressed in human HEK/RIC3 cells
Measurement: Ki = 1421 nM (pChEMBL 5.849999904632568)
Descriptors: MW 248.76, ALogP 3.09, HBA 2, HBD 0, PSA 16.13, QED 0.76
Compound (SMILES): C1=C(c2cncc(-c3ccccc3)c2)CC2CNCC1C2
InChIKey: KEJDQVGYGBHLMC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR low sensitivity form expressed in human SH-EP1 cells assessed as increase in calcium flux by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 276.38, ALogP 3.76, HBA 2, HBD 1, PSA 24.92, QED 0.9
Compound (SMILES): FC(F)(F)c1cncc(C2=CC3CNCC(C2)C3)c1
InChIKey: DNTSAGFCYYBUKZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine from human alpha7 nAChR expressed in human HEK/RIC3 cells
Measurement: Ki = 641 nM (pChEMBL 6.190000057220459)
Descriptors: MW 268.28, ALogP 3.11, HBA 2, HBD 1, PSA 24.92, QED 0.85
Compound (SMILES): CN1CC2C=C(c3cncc(C#N)c3)CC(C2)C1
InChIKey: SMBPQHQVCQWZFD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine from human alpha7 nAChR expressed in human HEK/RIC3 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 239.32, ALogP 2.31, HBA 3, HBD 0, PSA 39.92, QED 0.75
Compound (SMILES): N#Cc1cncc(C2=C[C@@H]3CNC[C@H](C2)C3)c1
InChIKey: DEXLAAAKAUMETM-MNOVXSKESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR low sensitivity form expressed in human SH-EP1 cells assessed as increase in calcium flux by FLIPR
Measurement: EC50 = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 225.3, ALogP 1.97, HBA 3, HBD 1, PSA 48.71, QED 0.79
Compound (SMILES): C1=C(c2cccnc2)CC2CNCC1C2
InChIKey: RCSZDVCUNQPLHO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine from human alpha7 nAChR expressed in human HEK/RIC3 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): C1=C(c2cccnc2)C[C@@H]2CNC[C@H]1C2
InChIKey: RCSZDVCUNQPLHO-WDEREUQCSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta2/beta3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12391
Assay: Agonist activity at alpha6/alpha3beta2beta3 nAChR in Sprague-Dawley rat striatal synaptosomes assessed as induction of dopamine release
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 200.29, ALogP 2.09, HBA 2, HBD 1, PSA 24.92, QED 0.75
Compound (SMILES): C1=C(c2cccnc2)C[C@H]2CNC[C@@H]1C2
InChIKey: RCSZDVCUNQPLHO-MNOVXSKESA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta2/beta3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12391
Assay: Agonist activity at alpha6/alpha3beta2beta3 nAChR in Sprague-Dawley rat striatal synaptosomes assessed as induction of dopamine release
Measurement: EC50 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 200.29, ALogP 2.09, HBA 2, HBD 1, PSA 24.92, QED 0.75
Compound (SMILES): CN1C[C@@H]2C=C(c3cccnc3)C[C@@H](C2)C1
InChIKey: PWXQAVZNBKKQOF-NWDGAFQWSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta2/beta3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12391
Assay: Agonist activity at alpha6/alpha3beta2beta3 nAChR in Sprague-Dawley rat striatal synaptosomes assessed as induction of dopamine release
Measurement: EC50 = 855 nM (pChEMBL 6.070000171661377)
Descriptors: MW 214.31, ALogP 2.44, HBA 2, HBD 0, PSA 16.13, QED 0.71
Compound (SMILES): CN1C[C@H]2C=C(c3cccnc3)C[C@H](C2)C1
InChIKey: PWXQAVZNBKKQOF-NEPJUHHUSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta2/beta3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12391
Assay: Agonist activity at alpha6/alpha3beta2beta3 nAChR in Sprague-Dawley rat striatal synaptosomes assessed as induction of dopamine release
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 214.31, ALogP 2.44, HBA 2, HBD 0, PSA 16.13, QED 0.71
Compound (SMILES): COc1cncc(C2=CC3CNCC(C2)C3)c1
InChIKey: YSVOMDFBWJGXEL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR low sensitivity form expressed in human SH-EP1 cells assessed as increase in calcium flux by FLIPR
Measurement: EC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 230.31, ALogP 2.1, HBA 3, HBD 1, PSA 34.15, QED 0.84
Compound (SMILES): COc1cncc(C2=CC3CC(C2)CN(C)C3)c1
InChIKey: PMQMQOADOYNRNP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR low sensitivity form expressed in human SH-EP1 cells assessed as increase in calcium flux by FLIPR
Measurement: EC50 = 5133 nM (pChEMBL 5.289999961853027)
Descriptors: MW 244.34, ALogP 2.45, HBA 3, HBD 0, PSA 25.36, QED 0.8
Compound (SMILES): CC(C)Oc1cncc(C2=CC3CNCC(C2)C3)c1
InChIKey: LYGZRGMHPFAAMR-UHFFFAOYSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta2/beta3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12391
Assay: Agonist activity at alpha6/alpha3beta2beta3 nAChR in Sprague-Dawley rat striatal synaptosomes assessed as induction of dopamine release
Measurement: EC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 258.37, ALogP 2.88, HBA 3, HBD 1, PSA 34.15, QED 0.9
Compound (SMILES): CC(C)Oc1cncc(C2=CC3CC(C2)CN(C)C3)c1
InChIKey: XKGJHXYHHLQEGC-UHFFFAOYSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta2/beta3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12391
Assay: Agonist activity at alpha6/alpha3beta2beta3 nAChR in Sprague-Dawley rat striatal synaptosomes assessed as induction of dopamine release
Measurement: EC50 = 879 nM (pChEMBL 6.059999942779541)
Descriptors: MW 272.39, ALogP 3.22, HBA 3, HBD 0, PSA 25.36, QED 0.84
Compound (SMILES): C1=C(c2cncc(Oc3ccccc3)c2)CC2CNCC1C2
InChIKey: GTVWKLSULFFQST-UHFFFAOYSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta2/beta3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12391
Assay: Agonist activity at alpha6/alpha3beta2beta3 nAChR in Sprague-Dawley rat striatal synaptosomes assessed as induction of dopamine release
Measurement: EC50 = 718 nM (pChEMBL 6.139999866485596)
Descriptors: MW 292.38, ALogP 3.89, HBA 3, HBD 1, PSA 34.15, QED 0.93
Compound (SMILES): CN1CC2C=C(c3cncc(Oc4ccccc4)c3)CC(C2)C1
InChIKey: JPNUKJAOPRHHRY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR low sensitivity form expressed in human SH-EP1 cells assessed as increase in calcium flux by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 306.41, ALogP 4.23, HBA 3, HBD 0, PSA 25.36, QED 0.85
Compound (SMILES): C1=C(c2cncc(OCc3ccccc3)c2)CC2CNCC1C2
InChIKey: YCKUJRLTYLJWTR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine from human alpha7 nAChR expressed in human HEK/RIC3 cells
Measurement: Ki = 43.9 nM (pChEMBL 7.360000133514404)
Descriptors: MW 306.41, ALogP 3.67, HBA 3, HBD 1, PSA 34.15, QED 0.94
Compound (SMILES): CN1CC2C=C(c3cncc(OCc4ccccc4)c3)CC(C2)C1
InChIKey: JASZEBXICKBENQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine from human alpha7 nAChR expressed in human HEK/RIC3 cells
Measurement: Ki = 4545 nM (pChEMBL 5.340000152587891)
Descriptors: MW 320.44, ALogP 4.02, HBA 3, HBD 0, PSA 25.36, QED 0.85
Compound (SMILES): COc1cc(C2=CC3CNCC(C2)C3)cnc1Cl
InChIKey: IMWUFTIDVKJBTJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine from human alpha7 nAChR expressed in human HEK/RIC3 cells
Measurement: Ki = 111.4 nM (pChEMBL 6.949999809265137)
Descriptors: MW 264.76, ALogP 2.76, HBA 3, HBD 1, PSA 34.15, QED 0.83
Compound (SMILES): COc1cc(C2=CC3CC(C2)CN(C)C3)cnc1Cl
InChIKey: DRZJLSBEDUUOBI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine from human alpha7 nAChR expressed in human HEK/RIC3 cells
Measurement: Ki = 7565 nM (pChEMBL 5.119999885559082)
Descriptors: MW 278.78, ALogP 3.1, HBA 3, HBD 0, PSA 25.36, QED 0.78
Compound (SMILES): Fc1cncc(C2=CC3CNCC(C2)C3)c1
InChIKey: ZLLCEWCZDFPICU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine from human alpha7 nAChR expressed in human HEK/RIC3 cells
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 218.28, ALogP 2.23, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): Fc1cncc(C2=C[C@H]3CNC[C@@H](C2)C3)c1
InChIKey: ZLLCEWCZDFPICU-VHSXEESVSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR low sensitivity form expressed in human SH-EP1 cells assessed as increase in calcium flux by FLIPR
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 218.28, ALogP 2.23, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): Fc1cncc(C2=C[C@@H]3CNC[C@H](C2)C3)c1
InChIKey: ZLLCEWCZDFPICU-ZJUUUORDSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR low sensitivity form expressed in human SH-EP1 cells assessed as increase in calcium flux by FLIPR
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 218.28, ALogP 2.23, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): CN1CC2C=C(c3cncc(F)c3)CC(C2)C1
InChIKey: ZMEGTXPZASMCHV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine from human alpha7 nAChR expressed in human HEK/RIC3 cells
Measurement: Ki = 1007 nM (pChEMBL 6)
Descriptors: MW 232.3, ALogP 2.58, HBA 2, HBD 0, PSA 16.13, QED 0.74
Compound (SMILES): Clc1cncc(C2=CC3CNCC(C2)C3)c1
InChIKey: PQBYYZBQJKBZMS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine from human alpha7 nAChR expressed in human HEK/RIC3 cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 234.73, ALogP 2.75, HBA 2, HBD 1, PSA 24.92, QED 0.81
Compound (SMILES): O=C1CC(c2ccccc2)CC2=C1C(c1ccccc1)N(C(=O)C(=O)N1c3ccccc3NC3=C(C(=O)CC(c4ccccc4)C3)C1c1ccccc1)c1ccccc1N2
InChIKey: VSTPVGPTBHNWOT-UHFFFAOYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease by spectrophotometric assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 786.93, ALogP 10.19, HBA 6, HBD 2, PSA 98.82, QED 0.17
Compound (SMILES): O=C1CC(c2ccccc2)CC2=C1C(c1ccccc1)Nc1ccccc1N2
InChIKey: CDXSQFDGKAZEGS-UHFFFAOYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease by spectrophotometric assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 366.46, ALogP 5.67, HBA 3, HBD 2, PSA 41.13, QED 0.61
Compound (SMILES): COc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc(Cl)c1O
InChIKey: OSQNVTKXOKFBHH-LMKMVOKYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease by double-reciprocal Lineweaver-Burk plot
Measurement: Ki <= 12 nM (pChEMBL 7.921000003814697)
Descriptors: MW 446.93, ALogP 6.03, HBA 5, HBD 3, PSA 70.59, QED 0.46
Compound (SMILES): CN1C[C@H](C(=O)Nc2ccc(Cl)cc2)[C@@H](c2ccc(/C=C/C(=O)Nc3ccccc3N)cc2F)C1
InChIKey: PZYNOSYZPXJRNG-NAHVQIJJSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes in presence of NADPH by LC-MS/MS method
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 492.98, ALogP 5, HBA 4, HBD 3, PSA 87.46, QED 0.33
Compound (SMILES): CN1C[C@H](C(=O)Nc2ccc(Cl)cc2)[C@@H](c2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)C1
InChIKey: CTJRRDKOXVXXEW-HNAOKYFASA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes in presence of NADPH by LC-MS/MS method
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 474.99, ALogP 4.86, HBA 4, HBD 3, PSA 87.46, QED 0.35
Compound (SMILES): CN1C[C@@H](C(=O)Nc2ccc(Cl)cc2)[C@H](c2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)C1
InChIKey: CTJRRDKOXVXXEW-RNMWKOHKSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes in presence of NADPH by LC-MS/MS method
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 474.99, ALogP 4.86, HBA 4, HBD 3, PSA 87.46, QED 0.35
Compound (SMILES): CC(C)(C)c1c(C(=O)NC2C3CC4CC(C3)CC2C4)cnn1-c1ccc(C(=O)O)cc1
InChIKey: XWBXJBSVYVJAMZ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16232
Assay: Inhibition of N-terminal 6-His tagged full length rat 11betaHSD1 incubated for 25 mins by HTRF assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 421.54, ALogP 4.42, HBA 4, HBD 2, PSA 84.22, QED 0.77
Compound (SMILES): O=C(CC(c1ccccc1)C(C(=O)O)C(=O)O)c1ccc(C(F)(F)F)cc1
InChIKey: MLJPLHGJBUWCBA-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1 (unknown origin) using AKT(Thr-308)-tide substrate
Measurement: AC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 380.32, ALogP 3.85, HBA 3, HBD 2, PSA 91.67, QED 0.56
Compound (SMILES): C[C@@]1(CO)NC[C@H](O)[C@H]1O
InChIKey: LDCCTFVPMAHPSF-JKUQZMGJSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of rat intestinal maltase assessed as release of D-glucose using maltose as substrate by colorimetric analysis
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 147.17, ALogP -1.94, HBA 4, HBD 4, PSA 72.72, QED 0.35
Compound (SMILES): OC[C@@H]1N[C@@H](CCCCc2ccccc2)[C@H](O)[C@H]1O
InChIKey: CATONQSSWBTCAE-AJNGGQMLSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal isomaltase using isomaltase as substrate
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 265.35, ALogP 0.45, HBA 4, HBD 4, PSA 72.72, QED 0.56
Compound (SMILES): CC(C)CCC[C@@H]1N[C@@H](CO)[C@H](O)[C@H]1O
InChIKey: JLFGJGJPCNORDM-NAKRPEOUSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal isomaltase using isomaltase as substrate
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 217.31, ALogP -0.13, HBA 4, HBD 4, PSA 72.72, QED 0.52
Compound (SMILES): CCC[C@H](O)[C@@H]1N[C@@H](CO)[C@H](O)[C@H]1O
InChIKey: ADHBBGZXYNTTLK-LJASKYJCSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal isomaltase using isomaltase as substrate
Measurement: IC50 = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 205.25, ALogP -1.8, HBA 5, HBD 5, PSA 92.95, QED 0.37
Compound (SMILES): CCC[C@@H](O)[C@@H]1N[C@@H](CO)[C@H](O)[C@H]1O
InChIKey: ADHBBGZXYNTTLK-BGKGJTHRSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of rat intestinal maltase using moltose as substrate
Measurement: IC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 205.25, ALogP -1.8, HBA 5, HBD 5, PSA 92.95, QED 0.37
Compound (SMILES): CCCCCCCC[C@H]1N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: IIHXPVAHXKBRBL-RKQHYHRCSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal isomaltase using isomaltase as substrate
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 275.39, ALogP 0.15, HBA 5, HBD 5, PSA 92.95, QED 0.41
Compound (SMILES): CCCCN1C[C@H](O)[C@@H](O)[C@@H]1CO
InChIKey: AORXTDSJOOFVRB-CIUDSAMLSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal isomaltase using isomaltase as substrate
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 189.25, ALogP -0.82, HBA 4, HBD 3, PSA 63.93, QED 0.54
Compound (SMILES): N#Cc1cc(C(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)ccn1
InChIKey: IENQHTKISQTRDU-XGTKUTNFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]-GTP-gammaS binding
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 472.55, ALogP 2.02, HBA 7, HBD 3, PSA 118.71, QED 0.62
Compound (SMILES): CCN(C)C(=O)Oc1cccc2c1C(CCC(=O)OC)CN2C.Cl
InChIKey: LMUIGNVZNKCFIM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine AChE after 120 mins by Ellman's method
Measurement: IC50 = 58700 nM (pChEMBL 4.230000019073486)
Descriptors: MW 320.39, ALogP 2.62, HBA 5, HBD 0, PSA 59.08, QED 0.78
Compound (SMILES): CCOC(=O)CCC1CNc2cccc(OC(=O)N(C)CC)c21.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIKey: UQCHUGQYUQVCDJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine AChE after 120 mins by Ellman's method
Measurement: IC50 = 40200 nM (pChEMBL 4.400000095367432)
Descriptors: MW 320.39, ALogP 2.99, HBA 5, HBD 1, PSA 67.87, QED 0.82
Compound (SMILES): CCN(C)C(=O)Oc1cccc2c1C(CCC(=O)O)CN2.Cl
InChIKey: WISYKHVUMOKRMA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine AChE after 120 mins by Ellman's method
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 292.34, ALogP 2.51, HBA 4, HBD 2, PSA 78.87, QED 0.87
Compound (SMILES): CCN(C)C(=O)Oc1cccc2c1C(CCC(N)=O)CN2.Cl
InChIKey: GFQVQAUXSJJAAH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine AChE after 120 mins by Ellman's method
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 291.35, ALogP 1.91, HBA 4, HBD 2, PSA 84.66, QED 0.87
Compound (SMILES): COC(=O)CCC1CNc2cccc(OC(=O)N(C)c3ccc(OC)cc3)c21.Cl
InChIKey: BQVYQYLLSTYSJW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine AChE after 120 mins by Ellman's method
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 384.43, ALogP 3.79, HBA 6, HBD 1, PSA 77.1, QED 0.76
Compound (SMILES): CCN(C)C(=O)Oc1ccc2c(c1)NCC2CCC(=O)OC.Cl
InChIKey: WQMIOYNNESWTOQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine AChE after 120 mins by Ellman's method
Measurement: IC50 = 55200 nM (pChEMBL 4.260000228881836)
Descriptors: MW 306.36, ALogP 2.6, HBA 5, HBD 1, PSA 67.87, QED 0.85
Compound (SMILES): COC(=O)CCC1CNc2cc(OC(=O)N(C)c3ccc(OC)cc3)ccc21.Cl
InChIKey: WRDDIIBXFGMMIR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine AChE after 120 mins by Ellman's method
Measurement: IC50 = 38200 nM (pChEMBL 4.420000076293945)
Descriptors: MW 384.43, ALogP 3.79, HBA 6, HBD 1, PSA 77.1, QED 0.76
Compound (SMILES): CCN(C)C(=O)Oc1cccc2c1NCC2CCC(=O)OC.Cl
InChIKey: VVXDWCFPUVRIPU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine AChE after 120 mins by Ellman's method
Measurement: IC50 = 61600 nM (pChEMBL 4.210000038146973)
Descriptors: MW 306.36, ALogP 2.6, HBA 5, HBD 1, PSA 67.87, QED 0.85
Compound (SMILES): CN(C)C(=O)Oc1cccc2c1CCN2.Cl
InChIKey: SIXHZFPXNVKJEC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine AChE after 120 mins by Ellman's method
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 206.25, ALogP 1.72, HBA 3, HBD 1, PSA 41.57, QED 0.76
Compound (SMILES): CCN(C)C(=O)Oc1cccc2c1CCN2.Cl
InChIKey: OXHZNBHPPOMDRM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine AChE after 120 mins by Ellman's method
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 220.27, ALogP 2.11, HBA 3, HBD 1, PSA 41.57, QED 0.83
Compound (SMILES): CCN(C)C(=O)Oc1cccc2c1CCN2CCC(=O)OC.Cl
InChIKey: QAXOVWJBIIWDPM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine AChE after 120 mins by Ellman's method
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 306.36, ALogP 2.06, HBA 5, HBD 0, PSA 59.08, QED 0.78
Compound (SMILES): CCN(C)C(=O)Oc1ccc2c(c1)N(CCC(=O)OC)CC2.Cl
InChIKey: VAEXNFTZJHEBJB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BuChE in equine serum using butylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 6780 nM (pChEMBL 5.170000076293945)
Descriptors: MW 306.36, ALogP 2.06, HBA 5, HBD 0, PSA 59.08, QED 0.78
Compound (SMILES): CCN(C)C(=O)Oc1cccc2[nH]cc(CCC(=O)OC)c12
InChIKey: VYEDEGWIJABQRY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine AChE after 120 mins by Ellman's method
Measurement: IC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 304.35, ALogP 2.72, HBA 4, HBD 1, PSA 71.63, QED 0.86
Compound (SMILES): NC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc(-n2nccn2)c1
InChIKey: TXGKRVFSSHPBAJ-JKSUJKDBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 393.45, ALogP 1.58, HBA 9, HBD 4, PSA 149.66, QED 0.49
Compound (SMILES): COc1ccc(Nc2nc(-c3cccc(C(=O)Nc4ccc(C(=O)O)cc4)c3)nc3scnc23)cc1OC
InChIKey: GMIREKPIMOCOBW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 527.56, ALogP 5.46, HBA 9, HBD 3, PSA 135.56, QED 0.24
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc(CCSCCc2nnc(NC(=O)Cc3ccccc3)s2)s1
InChIKey: MDJIPXYRSZHCFS-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of recombinant KGA (unknown origin) using glutamine as substrate
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 524.7, ALogP 4.27, HBA 9, HBD 2, PSA 109.76, QED 0.27
Compound (SMILES): CC(C)OC(=O)N1CCC(Oc2ncnc3c2CCN3c2ccc(S(C)(=O)=O)cc2F)CC1
InChIKey: HCCOWIAORWVUEZ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in CHO-K1 cells co-expressing 6CRE-luciferase gene after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 478.55, ALogP 3.1, HBA 8, HBD 0, PSA 101.93, QED 0.65
Compound (SMILES): O=C(O)C[C@H]1C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(CC2CC2)C1=O
InChIKey: OMAPWASVHLHIRY-NQSCKRDGSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Binding affinity to MDMX (unknown origin) after 20 mins by HTRF assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 432.35, ALogP 5.55, HBA 2, HBD 1, PSA 57.61, QED 0.65
Compound (SMILES): COc1ccc(C2=NN(C3CCCCCC3)C(=O)C2(C)C)cc1OCCCCOc1ccc(-c2nn[nH]n2)cc1
InChIKey: JPXAIORZGBCHIB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B1 expressed in Sf21 insect cells assessed as reduction of [3H]-cAMP hydrolysis by scintillation proximity assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 546.67, ALogP 5.41, HBA 8, HBD 1, PSA 114.82, QED 0.25
Compound (SMILES): CCOc1ccc2c(C(C)C)cc(-c3cc4ccccc4nc3N3CCCC3)cc2n1
InChIKey: SWGZWBMKPMUYCA-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of GST-tagged recombinant Bcl2 interaction with biotinylated Bim peptide by ELISA based competitive binding assay
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 411.55, ALogP 6.57, HBA 4, HBD 0, PSA 38.25, QED 0.37
Compound (SMILES): CCOc1ccc2c(C(C)C)cc(-c3cc4ccccc4nc3N3CCOCC3)cc2n1
InChIKey: RSTOHUDMHLBFLR-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of GST-tagged recombinant Mcl1 interaction with biotinylated Bim peptide by ELISA based competitive binding assay
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 427.55, ALogP 5.81, HBA 5, HBD 0, PSA 47.48, QED 0.4
Compound (SMILES): CCCOc1ccc2c(C(C)C)cc(-c3cc4ccccc4nc3N3CCOCC3)cc2n1
InChIKey: YBYGFAJBPVSJHP-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of GST-tagged recombinant Bfl1 interaction with biotinylated Bim peptide by ELISA based competitive binding assay
Measurement: EC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 441.58, ALogP 6.2, HBA 5, HBD 0, PSA 47.48, QED 0.36
Compound (SMILES): CCCOc1nc2ccccc2cc1-c1cc(C(C)C)c2ccc(N3CCOCC3)nc2c1
InChIKey: NNSULNYBTSFDTD-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of GST-tagged recombinant Mcl1 interaction with biotinylated Bim peptide by ELISA based competitive binding assay
Measurement: EC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 441.58, ALogP 6.2, HBA 5, HBD 0, PSA 47.48, QED 0.36
Compound (SMILES): CC(C)c1cc(-c2cc3ccccc3nc2N2CCCC2)cc2nc(N3CCCC3)ccc12
InChIKey: DSHIYQICPHMNAF-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of GST-tagged recombinant Mcl1 interaction with biotinylated Bim peptide by ELISA based competitive binding assay
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 436.6, ALogP 6.77, HBA 4, HBD 0, PSA 32.26, QED 0.35
Compound (SMILES): Nc1cc2c(cn1)[nH]c1ccccc12
InChIKey: UGMPOJSWOINMDE-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Tested for its activity to inhibit the binding of [125I]gastrin to gastric glands (gastrin) in guinea pig
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 183.21, ALogP 2.3, HBA 2, HBD 2, PSA 54.7, QED 0.56
Compound (SMILES): COc1nn(-c2ccc(Oc3ccccc3)cc2)c(=O)o1
InChIKey: YAKCIFSNRAIAJM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in Sprague-Dawley rat brain microsomes assessed as N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide conversion to 4-pyren-1-ylbutanoic acid preincubated for 10 mins measured after 45 mins by HPLC analysis
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 284.27, ALogP 2.63, HBA 6, HBD 0, PSA 66.49, QED 0.74
Compound (SMILES): CNc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2C)ncc1Cl
InChIKey: QUNPHSMWVSWDRP-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 361.83, ALogP 2.7, HBA 6, HBD 2, PSA 79.38, QED 0.87
Compound (SMILES): CNc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2OC)ncc1Br
InChIKey: CSRXXMNHPVLQFD-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of autophosphorylation of LRRK2 in human HEK293 cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 422.28, ALogP 2.51, HBA 7, HBD 2, PSA 88.61, QED 0.77
Compound (SMILES): CNc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2OC)ncc1F
InChIKey: KRGRTZALKQUTRT-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of autophosphorylation of LRRK2 in human HEK293 cells
Measurement: IC50 = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 361.38, ALogP 1.88, HBA 7, HBD 2, PSA 88.61, QED 0.84
Compound (SMILES): CNc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2OC)ncc1C(F)(F)F
InChIKey: ONQYZCIVDNVJRE-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of TTK
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 411.38, ALogP 2.76, HBA 7, HBD 2, PSA 88.61, QED 0.78
Compound (SMILES): CNc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2OC)ncc1C#N
InChIKey: LYEWAGXEEPXHOF-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of autophosphorylation of LRRK2 in human HEK293 cells
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 368.4, ALogP 1.61, HBA 8, HBD 2, PSA 112.4, QED 0.82
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N2.O=C(O)C(F)(F)F
InChIKey: ITNOYRFWEHJMOH-YRLJJAFYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells after 60 mins by liquid scintillation counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 569.66, ALogP 0.82, HBA 6, HBD 5, PSA 153.86, QED 0.28
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N2.O=C(O)C(F)(F)F
InChIKey: ITNOYRFWEHJMOH-IEYMSYQKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells after 60 mins by liquid scintillation counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 569.66, ALogP 0.82, HBA 6, HBD 5, PSA 153.86, QED 0.28
Compound (SMILES): C=C1c2ccccc2C(=O)N(C)c2ccc(O)cc21
InChIKey: VGQGXKVPVNOLEN-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Antagonist activity at human LXRalpha expressed in HEK293T cells by luciferase reporter gene assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 251.28, ALogP 3.04, HBA 2, HBD 1, PSA 40.54, QED 0.78
Compound (SMILES): Cn1c(=O)c2ccccc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIKey: VLQGBUMFAWREQH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Inverse agonist activity at human ROR-beta expressed in HEK293 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 375.27, ALogP 4, HBA 3, HBD 1, PSA 42.23, QED 0.52
Compound (SMILES): Cc1c(-c2ccccn2)nc2cc(F)ccc2c1N1CC(C)(C)c2ccc(N3CCOCC3)cc21
InChIKey: KSCBFWORETXFLG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human B cells assessed as inhibition of anti-IgM/CD40L-induced proliferation after 72 hrs by [3H]thymidine incorporation assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 468.58, ALogP 6.01, HBA 5, HBD 0, PSA 41.49, QED 0.37
Compound (SMILES): Cc1c(-c2ccccn2)nc2cccc(F)c2c1N1CC(C)(C)c2ccc(N3CCOCC3)cc21
InChIKey: DGFXYIJFVKAPMK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta using phosphatidylinositol-4,5-bisphosphate by ATP bioluminescence assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 468.58, ALogP 6.01, HBA 5, HBD 0, PSA 41.49, QED 0.37
Compound (SMILES): Cc1c(-c2cccnc2)nc2cc(F)ccc2c1N1CC(C)(C)c2ccc(N3CCOCC3)cc21
InChIKey: IGGNGGDYLDZKTR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta using phosphatidylinositol-4,5-bisphosphate by ATP bioluminescence assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 468.58, ALogP 6.01, HBA 5, HBD 0, PSA 41.49, QED 0.37
Compound (SMILES): Cc1nc2ccccc2c(N2CC3(CCOCC3)c3ccc(N4CCOCC4)cc32)c1C
InChIKey: RGAVJFDTYUBJAZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Alphascreen Assay : A PI3K Alphascreen assay (PerkinElmer, Waltham, Mass.) was used to measure the activity of a panel of four phosphoinositide 3-kinases: PI3Kα, PI3Kβ, PI3Kγ, and PI3Kδ. Enzyme reaction buffer was prepared using sterile water (Baxter, Deerfield, Ill.) and 50 mM Tris HCl pH 7, 14 mM MgCl2, 2 mM sodium cholate, and 100 mM NaCl. 2 mM DTT was added fresh the day of the experiment. The Alphascreen buffer was made using sterile water and 10 mM Tris HCl pH 7.5, 150 mM NaCl, 0.10% Tween 20, and 30 mM EDTA. 1 mM DTT was added fresh the day of the experiment. Compound source plates used for this assay were 384-well Greiner clear polypropylene plates containing test compounds at 5 mM and diluted 1:2 over 22 concentrations. Columns 23 and 24 contained only DMSO as these wells comprised the positive and negative controls, respectively. Source plates were replicated by transferring 0.5 uL per well into 384-well Optiplates (PerkinElmer, Waltham, Mass.).
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 429.56, ALogP 4.89, HBA 5, HBD 0, PSA 37.83, QED 0.58
Compound (SMILES): Cc1c(-c2ccccc2)nc2ccccc2c1N1CC2(CCOCC2)c2ccc(N3CCOCC3)cc21
InChIKey: OUANTMXZBCCPJK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta using phosphatidylinositol-4,5-bisphosphate by ATP bioluminescence assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 491.64, ALogP 6.25, HBA 5, HBD 0, PSA 37.83, QED 0.34
Compound (SMILES): Cc1c(-c2ccccn2)nc2cc(F)ccc2c1N1CC2(CCOCC2)c2ccc(N3CCOCC3)cc21
InChIKey: BREVOGJQDCKZGE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta using phosphatidylinositol-4,5-bisphosphate by ATP bioluminescence assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 510.61, ALogP 5.78, HBA 6, HBD 0, PSA 50.72, QED 0.35
Compound (SMILES): Cc1c(-c2ccccn2)nc2cc(F)ccc2c1N1CC2(CS(=O)(=O)C2)c2ccc(N3CCOCC3)cc21
InChIKey: DYLIFUUUVWZNRQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta using phosphatidylinositol-4,5-bisphosphate by ATP bioluminescence assay
Measurement: Ki = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 530.63, ALogP 4.4, HBA 7, HBD 0, PSA 75.63, QED 0.39
Compound (SMILES): Cc1c(-c2ccccn2)nc2cc(F)ccc2c1N1CC(CO)(CO)c2ccc(N3CCOCC3)cc21
InChIKey: GHDPSZSZAZSGTG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta using phosphatidylinositol-4,5-bisphosphate by ATP bioluminescence assay
Measurement: Ki = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 500.57, ALogP 3.96, HBA 7, HBD 2, PSA 81.95, QED 0.43
Compound (SMILES): Cc1c(-c2ccccn2)nc2cc(F)ccc2c1N1CC(C)(C)c2ccc(-c3ccncc3)cc21
InChIKey: QZMZREOJMMPRPH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by ATP bioluminescence assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 460.56, ALogP 7.24, HBA 4, HBD 0, PSA 41.91, QED 0.28
Compound (SMILES): Cc1c(-c2ccccn2)nc2cc(F)ccc2c1N1CC(C)(C)c2ccc(-c3ccnc(N)n3)cc21
InChIKey: KGXLVFJRLHEYIM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta using phosphatidylinositol-4,5-bisphosphate by ATP bioluminescence assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 476.56, ALogP 6.21, HBA 6, HBD 1, PSA 80.82, QED 0.33
Compound (SMILES): Cc1cc(-c2ccc3c(c2)N(c2c(C)c(-c4ccccn4)nc4cc(F)ccc24)CC3(C)C)nc(N)n1
InChIKey: QYVBQWFPPJZFHA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Alphascreen Assay : A PI3K Alphascreen assay (PerkinElmer, Waltham, Mass.) was used to measure the activity of a panel of four phosphoinositide 3-kinases: PI3Kα, PI3Kβ, PI3Kγ, and PI3Kδ. Enzyme reaction buffer was prepared using sterile water (Baxter, Deerfield, Ill.) and 50 mM Tris HCl pH 7, 14 mM MgCl2, 2 mM sodium cholate, and 100 mM NaCl. 2 mM DTT was added fresh the day of the experiment. The Alphascreen buffer was made using sterile water and 10 mM Tris HCl pH 7.5, 150 mM NaCl, 0.10% Tween 20, and 30 mM EDTA. 1 mM DTT was added fresh the day of the experiment. Compound source plates used for this assay were 384-well Greiner clear polypropylene plates containing test compounds at 5 mM and diluted 1:2 over 22 concentrations. Columns 23 and 24 contained only DMSO as these wells comprised the positive and negative controls, respectively. Source plates were replicated by transferring 0.5 uL per well into 384-well Optiplates (PerkinElmer, Waltham, Mass.).
Measurement: Ki = 449.15 nM (pChEMBL 6.349999904632568)
Descriptors: MW 490.59, ALogP 6.52, HBA 6, HBD 1, PSA 80.82, QED 0.31
Compound (SMILES): Cc1c(-c2ccccn2)nc2cc(F)ccc2c1N1CC(C)(C)c2ncc(N3CCOCC3)cc21
InChIKey: SDIGQYAPYHZBDJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta using phosphatidylinositol-4,5-bisphosphate by ATP bioluminescence assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 469.56, ALogP 5.41, HBA 6, HBD 0, PSA 54.38, QED 0.4
Compound (SMILES): Cc1c(-c2ccccn2)nc2cc(F)ccc2c1N1CC(C)(C)c2ncc(-c3ccnc(N)n3)cc21
InChIKey: IHXYNQCIZAQJGQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta using phosphatidylinositol-4,5-bisphosphate by ATP bioluminescence assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 477.55, ALogP 5.61, HBA 7, HBD 1, PSA 93.71, QED 0.36
Compound (SMILES): Cc1c(-c2ccccn2)nc2cc(F)ccc2c1N1CC2(CCOCC2)c2ncc(N3CCOCC3)cc21
InChIKey: JZYCUVQYCHLFBL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta using phosphatidylinositol-4,5-bisphosphate by ATP bioluminescence assay
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 511.6, ALogP 5.18, HBA 7, HBD 0, PSA 63.61, QED 0.38
Compound (SMILES): Cc1nc2ccccc2c(N2CC(C)(C)c3ccc(N4CCOCC4)cc32)c1C
InChIKey: DUESCAIUUFXQAS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human B cells assessed as inhibition of anti-IgM/CD40L-induced proliferation after 72 hrs by [3H]thymidine incorporation assay
Measurement: IC50 = 745 nM (pChEMBL 6.130000114440918)
Descriptors: MW 387.53, ALogP 5.12, HBA 4, HBD 0, PSA 28.6, QED 0.61