lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1c(F)cccc1C(=O)N1C[C@@H](C)CC[C@H]1CNc1ccc(Br)cn1
InChIKey: TWCRHJLMMAYSTE-ZFWWWQNUSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H]4-(2,6-Difluoro-4-methoxybenzyl)-2-(5,6-dimethoxypyridin-3-yl)-2H-1,2,4-benzothiadiazin-3(4H)-one 1,1-dioxide from human wild-type OX2 receptor expressed in baculovirus infected Sf21 insect cell membranes measured after 90 mins by liquid scintillation counting method
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 436.33, ALogP 4.34, HBA 4, HBD 1, PSA 54.46, QED 0.76
Compound (SMILES): CC(C)N(CCOc1ccc(-c2nc3ccccc3[nH]2)cc1)C(C)C
InChIKey: PYQMEKHFZSJYQR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins before substrate addition by Ellman's method
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 337.47, ALogP 4.73, HBA 3, HBD 1, PSA 41.15, QED 0.68
Compound (SMILES): c1ccc2[nH]c(-c3ccc(OCCN4CCCC4)cc3)nc2c1
InChIKey: GPCCQUBMGXQCPH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins before substrate addition by Ellman's method
Measurement: IC50 = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 307.4, ALogP 3.7, HBA 3, HBD 1, PSA 41.15, QED 0.78
Compound (SMILES): c1ccc2[nH]c(-c3ccc(OCCN4CCCCC4)cc3)nc2c1
InChIKey: DQHHGJIDSIEIRK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins before substrate addition by Ellman's method
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 321.42, ALogP 4.09, HBA 3, HBD 1, PSA 41.15, QED 0.77
Compound (SMILES): c1ccc2[nH]c(-c3ccc(OCCN4CCOCC4)cc3)nc2c1
InChIKey: FVWQPWJWXDUYOX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins before substrate addition by Ellman's method
Measurement: IC50 = 18790 nM (pChEMBL 4.730000019073486)
Descriptors: MW 323.4, ALogP 2.94, HBA 4, HBD 1, PSA 50.38, QED 0.78
Compound (SMILES): O=[N+]([O-])c1ccccc1C(O)c1ccccc1
InChIKey: AIHHQWUKHCUKLJ-UHFFFAOYSA-N
Target: 2-heptyl-4(1H)-quinolone synthase PqsD (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: A0A0C7ACN7
Assay: Inhibition of recombinant His6-tagged Pseudomonas aeruginosa PqsD expressed in Escherichia coli BL21 (deltaDE3) using anthraniloyl-CoA/beta-ketodecanoic acid as substrate assessed as HHQ formation preincubated for 10 mins followed by substrate addition by HPLC/MS-MS analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 229.24, ALogP 2.68, HBA 3, HBD 1, PSA 63.37, QED 0.65
Compound (SMILES): Cc1ccc2[nH]c(-c3ccc(O)cc3)nc2c1
InChIKey: CPQLMFZCFVDANN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins before substrate addition by Ellman's method
Measurement: IC50 = 15930 nM (pChEMBL 4.800000190734863)
Descriptors: MW 224.26, ALogP 3.24, HBA 2, HBD 2, PSA 48.91, QED 0.67
Compound (SMILES): Cc1ccc2[nH]c(-c3ccc(OCCN(C)C)cc3)nc2c1
InChIKey: LXOFWGQRZZFMFP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins before substrate addition by Ellman's method
Measurement: IC50 = 5060 nM (pChEMBL 5.300000190734863)
Descriptors: MW 295.39, ALogP 3.48, HBA 3, HBD 1, PSA 41.15, QED 0.78
Compound (SMILES): CCN(CC)CCOc1ccc(-c2nc3cc(C)ccc3[nH]2)cc1
InChIKey: FRSWFNMTSFMEFA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins before substrate addition by Ellman's method
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 323.44, ALogP 4.26, HBA 3, HBD 1, PSA 41.15, QED 0.71
Compound (SMILES): Cc1ccc2[nH]c(-c3ccc(OCCN4CCCC4)cc3)nc2c1
InChIKey: ULFZHPSKEWCTNR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins before substrate addition by Ellman's method
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 321.42, ALogP 4.01, HBA 3, HBD 1, PSA 41.15, QED 0.77
Compound (SMILES): Cc1ccc2[nH]c(-c3ccc(OCCN4CCCCC4)cc3)nc2c1
InChIKey: XVWGGOXBAAKLJP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins before substrate addition by Ellman's method
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 335.45, ALogP 4.4, HBA 3, HBD 1, PSA 41.15, QED 0.75
Compound (SMILES): Cc1ccc2[nH]c(-c3ccc(OCCN4CCOCC4)cc3)nc2c1
InChIKey: JNNLSQKEHIMVGD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins before substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 337.42, ALogP 3.25, HBA 4, HBD 1, PSA 50.38, QED 0.78
Compound (SMILES): Oc1ccc(-c2nc3cc(Cl)ccc3[nH]2)cc1
InChIKey: GGUHTGJGVJGBEI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins before substrate addition by Ellman's method
Measurement: IC50 = 14590 nM (pChEMBL 4.840000152587891)
Descriptors: MW 244.68, ALogP 3.59, HBA 2, HBD 2, PSA 48.91, QED 0.69
Compound (SMILES): CN(C)CCOc1ccc(-c2nc3cc(Cl)ccc3[nH]2)cc1
InChIKey: UFPXLIINJWSSMV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins before substrate addition by Ellman's method
Measurement: IC50 = 2680 nM (pChEMBL 5.570000171661377)
Descriptors: MW 315.8, ALogP 3.82, HBA 3, HBD 1, PSA 41.15, QED 0.78
Compound (SMILES): CCN(CC)CCOc1ccc(-c2nc3cc(Cl)ccc3[nH]2)cc1
InChIKey: MRCUDDHDPPYVCN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins before substrate addition by Ellman's method
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 343.86, ALogP 4.6, HBA 3, HBD 1, PSA 41.15, QED 0.68
Compound (SMILES): CC(C)N(CCOc1ccc(-c2nc3cc(Cl)ccc3[nH]2)cc1)C(C)C
InChIKey: QEGIKSFQWDYIPY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins before substrate addition by Ellman's method
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 371.91, ALogP 5.38, HBA 3, HBD 1, PSA 41.15, QED 0.61
Compound (SMILES): Clc1ccc2[nH]c(-c3ccc(OCCN4CCCC4)cc3)nc2c1
InChIKey: BBTOCHYFQHOWFS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins before substrate addition by Ellman's method
Measurement: IC50 = 3240 nM (pChEMBL 5.489999771118164)
Descriptors: MW 341.84, ALogP 4.36, HBA 3, HBD 1, PSA 41.15, QED 0.75
Compound (SMILES): Clc1ccc2[nH]c(-c3ccc(OCCN4CCCCC4)cc3)nc2c1
InChIKey: JWMNDJKJQTZJKT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins before substrate addition by Ellman's method
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 355.87, ALogP 4.75, HBA 3, HBD 1, PSA 41.15, QED 0.72
Compound (SMILES): Clc1ccc2[nH]c(-c3ccc(OCCN4CCOCC4)cc3)nc2c1
InChIKey: MKCZJPWVOINYIU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins before substrate addition by Ellman's method
Measurement: IC50 = 11050 nM (pChEMBL 4.960000038146973)
Descriptors: MW 357.84, ALogP 3.59, HBA 4, HBD 1, PSA 50.38, QED 0.76
Compound (SMILES): CCN(CC)CCOc1ccc(-c2nc3ccccc3[nH]2)cc1
InChIKey: YOVHNJSQWZOPJV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins before substrate addition by Ellman's method
Measurement: IC50 = 15640 nM (pChEMBL 4.809999942779541)
Descriptors: MW 309.41, ALogP 3.95, HBA 3, HBD 1, PSA 41.15, QED 0.72
Compound (SMILES): CN(C)CCOc1ccc(-c2nc3ccccc3[nH]2)cc1
InChIKey: LUBUSRLQUIHRJC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins before substrate addition by Ellman's method
Measurement: IC50 = 13120 nM (pChEMBL 4.880000114440918)
Descriptors: MW 281.36, ALogP 3.17, HBA 3, HBD 1, PSA 41.15, QED 0.78
Compound (SMILES): CN(C)[C@H]1CCCC[C@@H]1OCCCc1ccccc1
InChIKey: CLQICLOLCAXNFR-IRXDYDNUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in CHO cells after 120 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 261.41, ALogP 3.51, HBA 2, HBD 0, PSA 12.47, QED 0.73
Compound (SMILES): CN(C)[C@H]1CCCC[C@@H]1OC/C=C/c1ccccc1
InChIKey: HYFJQSQZTSOCBD-BAMWUGHESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in CHO cells after 120 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 259.39, ALogP 3.59, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N3CCC(CC(C)(C)O)CC3)cc2c1
InChIKey: QGUMEWLTIYRZFH-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 314.43, ALogP 3.49, HBA 2, HBD 2, PSA 56.33, QED 0.91
Compound (SMILES): CN(CCc1ccccc1)[C@H]1CCCC[C@@H]1O
InChIKey: KKNRPCNNONKUOA-GJZGRUSLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in CHO cells after 120 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 233.35, ALogP 2.46, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CN(CCc1ccccc1)[C@H]1CCCC[C@@H]1OCCCc1ccccc1
InChIKey: LBBXDOHVWNDUIR-ZEQRLZLVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in CHO cells after 120 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 351.53, ALogP 5.12, HBA 2, HBD 0, PSA 12.47, QED 0.58
Compound (SMILES): CN(CCCc1ccccc1)[C@H]1CCCC[C@@H]1O
InChIKey: JGCZBDZBMDXUDD-HOTGVXAUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in CHO cells after 120 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 247.38, ALogP 2.85, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CN(CCCc1ccccc1)[C@H]1CCCC[C@@H]1OCCCc1ccccc1
InChIKey: XIFANNFHTKRAPG-DQEYMECFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in CHO cells after 120 mins by liquid scintillation counting
Measurement: Ki = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 365.56, ALogP 5.51, HBA 2, HBD 0, PSA 12.47, QED 0.51
Compound (SMILES): CCN(CC)C(c1cccc(Nc2ccnc3cc(Cl)ccc23)c1)c1nnnn1C(C)(C)C
InChIKey: SZTUUDCVQNNFRD-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of CYP2A6 in human liver microsomes assessed as coumarin 7-hydroxylation after 20 mins by LC-MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 464.02, ALogP 5.8, HBA 7, HBD 1, PSA 71.76, QED 0.37
Compound (SMILES): CC(C)(C)n1nnnc1C(c1cccc(Nc2ccnc3cc(Cl)ccc23)c1)N1CCCC1
InChIKey: ZIJAFBZNFLICHW-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of CYP2A6 in human liver microsomes assessed as coumarin 7-hydroxylation after 20 mins by LC-MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 462, ALogP 5.56, HBA 7, HBD 1, PSA 71.76, QED 0.42
Compound (SMILES): COc1ccccc1-c1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)no1
InChIKey: YCZPYDVNSNZYLX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55,940 from human CB2 receptor expressed in CHO membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 70.1 nM (pChEMBL 7.150000095367432)
Descriptors: MW 352.43, ALogP 4.05, HBA 4, HBD 1, PSA 64.36, QED 0.9
Compound (SMILES): CCCOc1ccccc1-c1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)no1
InChIKey: RIXLFUGVKSPBOE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55,940 from human CB2 receptor expressed in CHO membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 79.6 nM (pChEMBL 7.099999904632568)
Descriptors: MW 380.49, ALogP 4.83, HBA 4, HBD 1, PSA 64.36, QED 0.78
Compound (SMILES): CCCCOc1ccccc1-c1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)no1
InChIKey: RQHZLXLERRGKBY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55,940 from human CB2 receptor expressed in CHO membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 394.52, ALogP 5.22, HBA 4, HBD 1, PSA 64.36, QED 0.65
Compound (SMILES): CCCCCOc1ccccc1-c1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)no1
InChIKey: QQYXKQTWUNAINA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55,940 from human CB2 receptor expressed in CHO membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 408.54, ALogP 5.61, HBA 4, HBD 1, PSA 64.36, QED 0.58
Compound (SMILES): CCCCCCOc1ccccc1-c1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)no1
InChIKey: KZUDHSJIWYUQLC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55,940 from human CB2 receptor expressed in CHO membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 30.5 nM (pChEMBL 7.519999980926514)
Descriptors: MW 422.57, ALogP 6, HBA 4, HBD 1, PSA 64.36, QED 0.5
Compound (SMILES): CCCCCOc1ccc(-c2cc(C(=O)NC34CC5CC(CC(C5)C3)C4)no2)cc1
InChIKey: RVXQNANFCJHVPP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from recombinant human CB2 receptor expressed in CHO cells incubated for 90 mins by scintillation counting method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 408.54, ALogP 5.61, HBA 4, HBD 1, PSA 64.36, QED 0.58
Compound (SMILES): CCCCCOc1ccccc1-c1cc(C(=O)NC2C3CC4CC(C3)CC2C4)no1
InChIKey: TUCWNLRRBGGNRB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55,940 from human CB2 receptor expressed in CHO membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 60.1 nM (pChEMBL 7.21999979019165)
Descriptors: MW 408.54, ALogP 5.47, HBA 4, HBD 1, PSA 64.36, QED 0.59
Compound (SMILES): CCCCCOc1ccccc1-c1cc(C(=O)NC23CC4CC(CC2C4)C3)no1
InChIKey: QOEZMLSBDIWUCR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55,940 from human CB2 receptor expressed in CHO membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 394.52, ALogP 5.22, HBA 4, HBD 1, PSA 64.36, QED 0.62
Compound (SMILES): CCCCCOc1ccccc1-c1cc(C(=O)NC2CCC2)no1
InChIKey: JZLUUJWAKUHZAL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55,940 from human CB2 receptor expressed in CHO membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 412 nM (pChEMBL 6.380000114440918)
Descriptors: MW 328.41, ALogP 4.19, HBA 4, HBD 1, PSA 64.36, QED 0.74
Compound (SMILES): CCCCCOc1ccccc1-c1cc(C(=O)NC2CCCC2)no1
InChIKey: OXXLHXHQPVNGIL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55,940 from human CB2 receptor expressed in CHO membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 60.9 nM (pChEMBL 7.210000038146973)
Descriptors: MW 342.44, ALogP 4.58, HBA 4, HBD 1, PSA 64.36, QED 0.71
Compound (SMILES): CCCCCOc1ccccc1-c1cc(C(=O)NC2CCCCC2)no1
InChIKey: YSXOIXMWQLINBB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55,940 from human CB2 receptor expressed in CHO membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 22.8 nM (pChEMBL 7.639999866485596)
Descriptors: MW 356.47, ALogP 4.97, HBA 4, HBD 1, PSA 64.36, QED 0.68
Compound (SMILES): CCCCCOc1ccccc1-c1cc(C(=O)NC2CCCCCC2)no1
InChIKey: PXNXWXIDTURTAX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55,940 from human CB2 receptor expressed in CHO membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 60.8 nM (pChEMBL 7.21999979019165)
Descriptors: MW 370.49, ALogP 5.36, HBA 4, HBD 1, PSA 64.36, QED 0.5
Compound (SMILES): CCCCCOc1ccccc1-c1cc(C(=O)NC2CCCCCCC2)no1
InChIKey: WYYDNWZOELTRCO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55,940 from human CB2 receptor expressed in CHO membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 73.5 nM (pChEMBL 7.130000114440918)
Descriptors: MW 384.52, ALogP 5.75, HBA 4, HBD 1, PSA 64.36, QED 0.59
Compound (SMILES): Cc1cccc(-n2cc(-c3ccc(S(N)(=O)=O)s3)nn2)c1
InChIKey: HPMFMCWGVQDJQQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 320.4, ALogP 1.95, HBA 6, HBD 1, PSA 90.87, QED 0.8
Compound (SMILES): Cc1ccc(-n2cc(-c3ccc(S(N)(=O)=O)s3)nn2)cc1
InChIKey: SEKFZZJSHYKIBE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 320.4, ALogP 1.95, HBA 6, HBD 1, PSA 90.87, QED 0.8
Compound (SMILES): CC(C)(C)c1ccc(-n2cc(-c3ccc(S(N)(=O)=O)s3)nn2)cc1
InChIKey: ROCHYJQHRDSAMT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 362.48, ALogP 2.94, HBA 6, HBD 1, PSA 90.87, QED 0.78
Compound (SMILES): COc1ccc(-n2cc(-c3ccc(S(N)(=O)=O)s3)nn2)cc1
InChIKey: VMVUOOHEBHJELO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 336.4, ALogP 1.65, HBA 7, HBD 1, PSA 100.1, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cn(-c3cccc4ccccc34)nn2)s1
InChIKey: KNFVNHRBTIJTNM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 356.43, ALogP 2.8, HBA 6, HBD 1, PSA 90.87, QED 0.61
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cn(-c3ccc(C(F)(F)F)cc3)nn2)s1
InChIKey: SUSBDOQEFZSXTE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 374.37, ALogP 2.66, HBA 6, HBD 1, PSA 90.87, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cn(-c3cccc(Br)c3)nn2)s1
InChIKey: YNSOFSMLBOWLQR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 385.27, ALogP 2.41, HBA 6, HBD 1, PSA 90.87, QED 0.75
Compound (SMILES): N#Cc1cccc(-n2cc(-c3ccc(S(N)(=O)=O)s3)nn2)c1
InChIKey: SUOSUWXLPRQCMG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 331.38, ALogP 1.51, HBA 7, HBD 1, PSA 114.66, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cn(-c3ccc(Cl)c(Cl)c3)nn2)s1
InChIKey: DOHMQSKSQLORCI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 375.26, ALogP 2.95, HBA 6, HBD 1, PSA 90.87, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cn(-c3ccc(F)c(Cl)c3)nn2)s1
InChIKey: FTBDJPKWQGOUDB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 358.81, ALogP 2.44, HBA 6, HBD 1, PSA 90.87, QED 0.78
Compound (SMILES): COc1ccc(-n2cc(-c3ccc(S(N)(=O)=O)s3)nn2)cc1Cl
InChIKey: CHPPSRXVHUMCEP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 370.84, ALogP 2.31, HBA 7, HBD 1, PSA 100.1, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cn(-c3ccc(I)cc3)nn2)s1
InChIKey: JJWPTVJWSMJVMO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 432.27, ALogP 2.25, HBA 6, HBD 1, PSA 90.87, QED 0.64
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cc(-c3ccc(S(N)(=O)=O)s3)nn2)c(F)c1
InChIKey: LZUOQRPFMHVHNP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 402.45, ALogP 1.19, HBA 8, HBD 1, PSA 125.01, QED 0.7
Compound (SMILES): N#Cc1ccc(-n2cc(-c3ccc(S(N)(=O)=O)s3)nn2)cc1C(F)(F)F
InChIKey: RBPMGTXZIWMAFA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 399.38, ALogP 2.53, HBA 7, HBD 1, PSA 114.66, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cn(-c3ccccc3)nn2)s1
InChIKey: UOARDPLCODJNDR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 306.37, ALogP 1.64, HBA 6, HBD 1, PSA 90.87, QED 0.8
Compound (SMILES): O=C(NCc1ccccc1Cl)C(CCO)N1CCC(C(c2ccccc2)c2ccccc2)CC1
InChIKey: XDYVCRAAZIRFNS-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1-mediated [3H]GABA uptake stably transfected in HEK293 cells
Measurement: IC50 = 19498.45 nM (pChEMBL 4.710000038146973)
Descriptors: MW 477.05, ALogP 5.25, HBA 3, HBD 2, PSA 52.57, QED 0.44
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)C(CCO)N1CCC(C(c2ccccc2)c2ccccc2)CC1
InChIKey: RFTVPSPXEFTMPZ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1-mediated [3H]GABA uptake stably transfected in HEK293 cells
Measurement: IC50 = 23988.33 nM (pChEMBL 4.619999885559082)
Descriptors: MW 477.05, ALogP 5.25, HBA 3, HBD 2, PSA 52.57, QED 0.44
Compound (SMILES): O=C(NCc1ccc(F)cc1)C(CCO)N1CCC(C(c2ccccc2)c2ccccc2)CC1
InChIKey: RSDRRZSLZAUPDY-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1-mediated [3H]GABA uptake stably transfected in HEK293 cells
Measurement: IC50 = 18197.01 nM (pChEMBL 4.739999771118164)
Descriptors: MW 460.59, ALogP 4.74, HBA 3, HBD 2, PSA 52.57, QED 0.49
Compound (SMILES): Cc1ccc(CNC(=O)C(CCO)N2CCC(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: YZMYQRUJNPJLOG-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1-mediated [3H]GABA uptake stably transfected in HEK293 cells
Measurement: IC50 = 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 456.63, ALogP 4.91, HBA 3, HBD 2, PSA 52.57, QED 0.48
Compound (SMILES): O=C(CCCCCCc1nc2ccc(Br)cc2[nH]1)NO
InChIKey: KGEJYSFIEAQAKU-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of HDAC9 (unknown origin)
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 340.22, ALogP 3.32, HBA 3, HBD 3, PSA 78.01, QED 0.41
Compound (SMILES): C[C@H](O)C[C@H](C(=O)NCc1ccccc1)N1CCC(=C(c2ccccc2)c2ccccc2)CC1
InChIKey: CFPONYZAVITLFJ-NEKDWFFYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1-mediated [3H]GABA uptake stably transfected in HEK293 cells
Measurement: IC50 = 23988.33 nM (pChEMBL 4.619999885559082)
Descriptors: MW 454.61, ALogP 5.04, HBA 3, HBD 2, PSA 52.57, QED 0.5
Compound (SMILES): C[C@H](O)C[C@H](C(=O)NCc1ccc(Cl)cc1)N1CCC(=C(c2ccccc2)c2ccccc2)CC1
InChIKey: GSCSSGYOAYJJIU-RBISFHTESA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1-mediated [3H]GABA uptake stably transfected in HEK293 cells
Measurement: IC50 = 66069.34 nM (pChEMBL 4.179999828338623)
Descriptors: MW 489.06, ALogP 5.69, HBA 3, HBD 2, PSA 52.57, QED 0.43
Compound (SMILES): C[C@H](O)C[C@H](C(=O)NCc1ccc(F)cc1)N1CCC(=C(c2ccccc2)c2ccccc2)CC1
InChIKey: YILCVYZMGWZDMI-RBISFHTESA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1-mediated [3H]GABA uptake stably transfected in HEK293 cells
Measurement: IC50 = 34673.69 nM (pChEMBL 4.460000038146973)
Descriptors: MW 472.6, ALogP 5.18, HBA 3, HBD 2, PSA 52.57, QED 0.48
Compound (SMILES): Cc1ccc(CNC(=O)[C@@H](C[C@H](C)O)N2CCC(=C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: VTCRXKGSWHHHRX-PWUYWRBVSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1-mediated [3H]GABA uptake stably transfected in HEK293 cells
Measurement: IC50 = 53703.18 nM (pChEMBL 4.269999980926514)
Descriptors: MW 468.64, ALogP 5.35, HBA 3, HBD 2, PSA 52.57, QED 0.47
Compound (SMILES): C[C@@H](O)C[C@H](C(=O)NCc1ccccc1)N1CCC(=C(c2ccccc2)c2ccccc2)CC1
InChIKey: CFPONYZAVITLFJ-QDPGVEIFSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1-mediated [3H]GABA uptake stably transfected in HEK293 cells
Measurement: IC50 = 7762.47 nM (pChEMBL 5.110000133514404)
Descriptors: MW 454.61, ALogP 5.04, HBA 3, HBD 2, PSA 52.57, QED 0.5
Compound (SMILES): C[C@@H](O)C[C@H](C(=O)NCc1ccc(F)cc1)N1CCC(=C(c2ccccc2)c2ccccc2)CC1
InChIKey: YILCVYZMGWZDMI-SKCUWOTOSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT2-mediated [3H]GABA uptake stably transfected in HEK293 cells
Measurement: IC50 = 64565.42 nM (pChEMBL 4.190000057220459)
Descriptors: MW 472.6, ALogP 5.18, HBA 3, HBD 2, PSA 52.57, QED 0.48
Compound (SMILES): CN(CCC=C(c1ccccc1)c1ccccc1)C(CCO)C(=O)NCc1ccccc1
InChIKey: QHHLOQUILWIHPD-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1-mediated [3H]GABA uptake stably transfected in HEK293 cells
Measurement: IC50 = 10471.29 nM (pChEMBL 4.980000019073486)
Descriptors: MW 428.58, ALogP 4.51, HBA 3, HBD 2, PSA 52.57, QED 0.47
Compound (SMILES): CN(CCC=C(c1ccccc1)c1ccccc1)C(CCO)C(=O)NCc1ccccc1Cl
InChIKey: MOVIWRDBUGATOV-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1-mediated [3H]GABA uptake stably transfected in HEK293 cells
Measurement: IC50 = 19054.61 nM (pChEMBL 4.71999979019165)
Descriptors: MW 463.02, ALogP 5.16, HBA 3, HBD 2, PSA 52.57, QED 0.41
Compound (SMILES): CN(CCC=C(c1ccccc1)c1ccccc1)C(CCO)C(=O)NCc1ccc(Cl)cc1
InChIKey: SWYDTHIAMWZQFL-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1-mediated [3H]GABA uptake stably transfected in HEK293 cells
Measurement: IC50 = 23442.29 nM (pChEMBL 4.630000114440918)
Descriptors: MW 463.02, ALogP 5.16, HBA 3, HBD 2, PSA 52.57, QED 0.41
Compound (SMILES): CN(CCC=C(c1ccccc1)c1ccccc1)C(CCO)C(=O)NCc1ccc(F)cc1
InChIKey: HTCBPZDCLWJCEI-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1-mediated [3H]GABA uptake stably transfected in HEK293 cells
Measurement: IC50 = 21877.62 nM (pChEMBL 4.659999847412109)
Descriptors: MW 446.57, ALogP 4.65, HBA 3, HBD 2, PSA 52.57, QED 0.45
Compound (SMILES): Cc1ccc(CNC(=O)C(CCO)N(C)CCC=C(c2ccccc2)c2ccccc2)cc1
InChIKey: VEPFRORGXQDQSV-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1-mediated [3H]GABA uptake stably transfected in HEK293 cells
Measurement: IC50 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 442.6, ALogP 4.82, HBA 3, HBD 2, PSA 52.57, QED 0.45
Compound (SMILES): CN(CCCC(c1ccccc1)c1ccccc1)C(CCO)C(=O)NCc1ccccc1
InChIKey: DINGUEBHCAGFJR-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1-mediated [3H]GABA uptake stably transfected in HEK293 cells
Measurement: IC50 = 58884.37 nM (pChEMBL 4.230000019073486)
Descriptors: MW 430.59, ALogP 4.6, HBA 3, HBD 2, PSA 52.57, QED 0.44
Compound (SMILES): CN(CCCC(c1ccccc1)c1ccccc1)C(CCO)C(=O)NCc1ccccc1Cl
InChIKey: BXRZLTFFZLBNLH-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1-mediated [3H]GABA uptake stably transfected in HEK293 cells
Measurement: IC50 = 37153.52 nM (pChEMBL 4.429999828338623)
Descriptors: MW 465.04, ALogP 5.25, HBA 3, HBD 2, PSA 52.57, QED 0.38
Compound (SMILES): CN(CCCC(c1ccccc1)c1ccccc1)C(CCO)C(=O)NCc1ccc(Cl)cc1
InChIKey: OWBCQWKVXPTWNE-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1-mediated [3H]GABA uptake stably transfected in HEK293 cells
Measurement: IC50 = 38904.51 nM (pChEMBL 4.409999847412109)
Descriptors: MW 465.04, ALogP 5.25, HBA 3, HBD 2, PSA 52.57, QED 0.38
Compound (SMILES): CN(CCCC(c1ccccc1)c1ccccc1)C(CCO)C(=O)NCc1ccc(F)cc1
InChIKey: SCSYZVGTVGSWHO-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1-mediated [3H]GABA uptake stably transfected in HEK293 cells
Measurement: IC50 = 97723.72 nM (pChEMBL 4.010000228881836)
Descriptors: MW 448.58, ALogP 4.74, HBA 3, HBD 2, PSA 52.57, QED 0.42
Compound (SMILES): Cc1ccc(CNC(=O)C(CCO)N(C)CCCC(c2ccccc2)c2ccccc2)cc1
InChIKey: RYBSEJJKRWIQHV-UHFFFAOYSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT2-mediated [3H]GABA uptake stably transfected in HEK293 cells
Measurement: IC50 = 28840.32 nM (pChEMBL 4.539999961853027)
Descriptors: MW 444.62, ALogP 4.91, HBA 3, HBD 2, PSA 52.57, QED 0.42
Compound (SMILES): O=C(NCc1ccccc1)C(CCO)NCCCC(c1ccccc1)c1ccccc1
InChIKey: YSYQQVYTALDEBG-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1-mediated [3H]GABA uptake stably transfected in HEK293 cells
Measurement: IC50 = 61659.5 nM (pChEMBL 4.210000038146973)
Descriptors: MW 416.57, ALogP 4.26, HBA 3, HBD 3, PSA 61.36, QED 0.39
Compound (SMILES): O=C(NCc1ccccc1Cl)C(CCO)NCCCC(c1ccccc1)c1ccccc1
InChIKey: JNYNQGYEOCHGSW-UHFFFAOYSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT2-mediated [3H]GABA uptake stably transfected in HEK293 cells
Measurement: IC50 = 21877.62 nM (pChEMBL 4.659999847412109)
Descriptors: MW 451.01, ALogP 4.91, HBA 3, HBD 3, PSA 61.36, QED 0.34
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)C(CCO)NCCCC(c1ccccc1)c1ccccc1
InChIKey: AGZVNMPXTHSCIH-UHFFFAOYSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT2-mediated [3H]GABA uptake stably transfected in HEK293 cells
Measurement: IC50 = 10964.78 nM (pChEMBL 4.960000038146973)
Descriptors: MW 451.01, ALogP 4.91, HBA 3, HBD 3, PSA 61.36, QED 0.34
Compound (SMILES): O=C(NCc1ccc(F)cc1)C(CCO)NCCCC(c1ccccc1)c1ccccc1
InChIKey: QCMRWJQKOMPJOC-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1-mediated [3H]GABA uptake stably transfected in HEK293 cells
Measurement: IC50 = 38904.51 nM (pChEMBL 4.409999847412109)
Descriptors: MW 434.56, ALogP 4.39, HBA 3, HBD 3, PSA 61.36, QED 0.37
Compound (SMILES): Cc1ccc(CNC(=O)C(CCO)NCCCC(c2ccccc2)c2ccccc2)cc1
InChIKey: IMMJZNNHCPCRRW-UHFFFAOYSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT2-mediated [3H]GABA uptake stably transfected in HEK293 cells
Measurement: IC50 = 16982.44 nM (pChEMBL 4.769999980926514)
Descriptors: MW 430.59, ALogP 4.56, HBA 3, HBD 3, PSA 61.36, QED 0.37
Compound (SMILES): O=C(NCc1ccccc1)C(CCO)N1CCC(=C(c2ccccc2)c2ccccc2)CC1
InChIKey: TWSOJFGJOGAQAX-UHFFFAOYSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT2-mediated [3H]GABA uptake stably transfected in HEK293 cells
Measurement: IC50 = 46773.51 nM (pChEMBL 4.329999923706055)
Descriptors: MW 440.59, ALogP 4.65, HBA 3, HBD 2, PSA 52.57, QED 0.54
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)C(CCO)N1CCC(=C(c2ccccc2)c2ccccc2)CC1
InChIKey: WQOZEWRVEYRTTA-UHFFFAOYSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT2-mediated [3H]GABA uptake stably transfected in HEK293 cells
Measurement: IC50 = 19498.45 nM (pChEMBL 4.710000038146973)
Descriptors: MW 475.03, ALogP 5.31, HBA 3, HBD 2, PSA 52.57, QED 0.47
Compound (SMILES): O=C(NCc1ccc(F)cc1)C(CCO)N1CCC(=C(c2ccccc2)c2ccccc2)CC1
InChIKey: GKPAFQFQYVEMJQ-UHFFFAOYSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT2-mediated [3H]GABA uptake stably transfected in HEK293 cells
Measurement: IC50 = 16595.87 nM (pChEMBL 4.78000020980835)
Descriptors: MW 458.58, ALogP 4.79, HBA 3, HBD 2, PSA 52.57, QED 0.51
Compound (SMILES): Cc1ccc(CNC(=O)C(CCO)N2CCC(=C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: DFHUIBOWKKVBAK-UHFFFAOYSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT2-mediated [3H]GABA uptake stably transfected in HEK293 cells
Measurement: IC50 = 30902.95 nM (pChEMBL 4.510000228881836)
Descriptors: MW 454.61, ALogP 4.96, HBA 3, HBD 2, PSA 52.57, QED 0.51
Compound (SMILES): CC(C)(C)n1nnnc1C(NCCNc1ccnc2cc(Cl)ccc12)c1ccc(Cl)cc1
InChIKey: IHDMNALHWVSDJE-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of CYP2A6 in human liver microsomes assessed as coumarin 7-hydroxylation after 20 mins by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 470.41, ALogP 5.07, HBA 7, HBD 2, PSA 80.55, QED 0.37
Compound (SMILES): Clc1ccc(-n2cc(COCCN3CCN(c4ccccc4)CC3)cn2)cc1
InChIKey: OATAFOSOEAZGEK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]-ketanserin from 5HT2A receptor in rat brain cortical membranes after 15 mins by liquid scintillation counting
Measurement: Ki = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 396.92, ALogP 3.86, HBA 5, HBD 0, PSA 33.53, QED 0.57
Compound (SMILES): Clc1ccc(-n2cc(COCCCN3CCN(c4ccccc4)CC3)cn2)cc1
InChIKey: STBLFBLDGSWOEM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]-ketanserin from 5HT2A receptor in rat brain cortical membranes after 15 mins by liquid scintillation counting
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 410.95, ALogP 4.25, HBA 5, HBD 0, PSA 33.53, QED 0.52
Compound (SMILES): Clc1ccc(-n2cc(CCCN3CCN(c4ccccc4)CC3)cn2)cc1
InChIKey: HIFJFKUAMBPYFD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]-ketanserin from 5HT2A receptor in rat brain cortical membranes after 15 mins by liquid scintillation counting
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 380.92, ALogP 4.28, HBA 4, HBD 0, PSA 24.3, QED 0.64
Compound (SMILES): Clc1ccc(-n2cc(CCCCN3CCN(c4ccccc4)CC3)cn2)cc1
InChIKey: UMGYDBQRRRBPHS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]-ketanserin from 5HT2A receptor in rat brain cortical membranes after 15 mins by liquid scintillation counting
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 394.95, ALogP 4.67, HBA 4, HBD 0, PSA 24.3, QED 0.54
Compound (SMILES): Clc1ccc(-n2cc(CCCCCN3CCN(c4ccccc4)CC3)cn2)cc1
InChIKey: MKRMGDJUMMLQKR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]-ketanserin from 5HT2A receptor in rat brain cortical membranes after 15 mins by liquid scintillation counting
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 408.98, ALogP 5.06, HBA 4, HBD 0, PSA 24.3, QED 0.49
Compound (SMILES): Cc1cc(N)nc(CCCCCc2cc(C)cc(N)n2)c1
InChIKey: UWCJUMUVUHRQQV-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of recombinant rat nNOS expressed in Escherichia coli using L-arginine as substrate assessed as formation of nitric oxide measured up to 60 secs by hemoglobin capture assay
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 284.41, ALogP 3.21, HBA 4, HBD 2, PSA 77.82, QED 0.8
Compound (SMILES): Cc1cc(N)nc(CCCCCCc2cc(C)cc(N)n2)c1
InChIKey: QCPNKHMVANSVGN-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of recombinant rat nNOS expressed in Escherichia coli using L-arginine as substrate assessed as formation of nitric oxide measured up to 60 secs by hemoglobin capture assay
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 298.43, ALogP 3.6, HBA 4, HBD 2, PSA 77.82, QED 0.77
Compound (SMILES): CC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1C
InChIKey: GDSQVLMYYCNAGP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 361.41, ALogP 3.19, HBA 7, HBD 3, PSA 107.14, QED 0.64
Compound (SMILES): O=C1OCc2cc([C@H]3CN4CCN(C(=O)C5CCc6cc(-n7cnnn7)ncc65)C[C@H]4CO3)ccc21
InChIKey: LWJLEEIEJFIXSK-VRTQEHCBSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35560
Assay: Thallium Flux Assay: The ROMK channel functional thallium flux assay is performed in 384 wells, using the FLIPR-Tetra instrument. HEK-hKir1.1 cells are seeded in Poly-D-Lysine microplates and kept in a 37 C.-10% CO2 incubator overnight. On the day of the experiment, the growth media is replaced with the FluxOR reagent loading buffer and incubated, protected from light, at ambient temperature (23-25 C.) for 90 min. The loading buffer is replaced with assay buffer+/-test compound followed by 30 min incubation at ambient temperature, where the Thallium/Potassium stimulant is added to the microplate.Step Protocol  1. Seed HEK-hKir1.1 cells (50 ul at 20,000 cells/well) in 384-well PDL coated Microplates  2. Allow cells to adhere overnight in humidified 37 C./10% CO2 incubator  3. Completely remove cell growth media from microplate and replace with 25 ul loading buffer  4. Incubate Microplate at room temperature, protected form light, for 90 min  5.
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 487.52, ALogP 1.04, HBA 10, HBD 0, PSA 115.57, QED 0.5
Compound (SMILES): Cn1nccc1-c1cc(C(F)(F)F)ccc1-c1cn(C)c2cc(S(=O)(=O)Nc3ncns3)ccc12
InChIKey: JOZYIPJFVAJONN-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: In Vitro Assay: 293 cells stably transfected with either Nav 1.7 or with Nav 1.5 were recorded in population patch-clamp mode with the IonWorks® Quattro automated electrophysiology system in accordance with the manufacturer's specifications (Molecular Devices, LLC, Sunnyvale, Calif.). Sodium channel currents were measured in response to a train of depolarizations that induced successively greater inactivation.Cells were held at −110 mV for three seconds (Nav 1.7) or half a second (Nav 1.5) from a holding voltage of −15 mV, then put through a series of 26 pulses of 150 msec duration to −20 mV at a frequency of 5 Hz. Cells were then left unclamped for a period of 3 to 8 minutes while a single concentration of test compound was added. Cells were then reclamped and put through the same voltage protocol. Current at the end of the 26th pulse to −20 mV was subtracted from the peak current evoked by the 26th pulse to −20 mV to correct for leak current.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 518.55, ALogP 4.92, HBA 8, HBD 1, PSA 94.7, QED 0.36
Compound (SMILES): CC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(C3CC(c4ccccc4)=NO3)n2)cc1
InChIKey: GPBDAISQSIENJA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HCT116 cells assessed as reduction in histone H2AX phosphorylation by Hoechst staining-based immunofluorescence microscopic analysis
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 422.51, ALogP 3.77, HBA 7, HBD 1, PSA 107.53, QED 0.67
Compound (SMILES): COC(=O)c1nn(C(=O)c2cccc(C)c2)c2cc([N+](=O)[O-])ccc12
InChIKey: ZOKSKHWGOAWJSA-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using N-methylsuccinyl-Ala-Ala-Pro-Val-7-amino-4-methylcoumarin as substrate measured every 30 seconds for 10 mins by fluorescence microplate reader analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 339.31, ALogP 2.73, HBA 7, HBD 0, PSA 104.33, QED 0.41
Compound (SMILES): Cc1cccc(C(=O)n2nc(C#N)c3ccccc32)c1
InChIKey: KRFSMLDUZFVINX-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using N-methylsuccinyl-Ala-Ala-Pro-Val-7-amino-4-methylcoumarin as substrate measured every 30 seconds for 10 mins by fluorescence microplate reader analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 261.28, ALogP 2.9, HBA 4, HBD 0, PSA 58.68, QED 0.68
Compound (SMILES): COC(=O)c1nn(C(=O)c2ccccc2)c2ccc([N+](=O)[O-])cc12
InChIKey: DGCKICNEBFFWGE-UHFFFAOYSA-N
Target: Chymotrypsinogen B (SINGLE PROTEIN), Homo sapiens
UniProt: P17538
Assay: Inhibition of human pancreatic chymotrypsin using Suc-Ala-Ala-Pro-7-amino-4-methylcoumarin as substrate by fluorescence microplate reader analysis
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 325.28, ALogP 2.42, HBA 7, HBD 0, PSA 104.33, QED 0.42
Compound (SMILES): COC(=O)c1nn(C(=O)c2cccc(C)c2)c2ccc([N+](=O)[O-])cc12
InChIKey: WQDQVYGCTAVNKI-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using N-methylsuccinyl-Ala-Ala-Pro-Val-7-amino-4-methylcoumarin as substrate measured every 30 seconds for 10 mins by fluorescence microplate reader analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 339.31, ALogP 2.73, HBA 7, HBD 0, PSA 104.33, QED 0.41
Compound (SMILES): CCOC(=O)c1nn(C(=O)c2cccc(C)c2)c2ccc([N+](=O)[O-])cc12
InChIKey: XCGFGRFEADLGDR-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using N-methylsuccinyl-Ala-Ala-Pro-Val-7-amino-4-methylcoumarin as substrate measured every 30 seconds for 10 mins by fluorescence microplate reader analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 353.33, ALogP 3.12, HBA 7, HBD 0, PSA 104.33, QED 0.41
Compound (SMILES): CCOC(=O)c1nn(C(=O)c2cccc(OC)c2)c2ccc([N+](=O)[O-])cc12
InChIKey: SIYHDAGPPJTNHW-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using N-methylsuccinyl-Ala-Ala-Pro-Val-7-amino-4-methylcoumarin as substrate measured every 30 seconds for 10 mins by fluorescence microplate reader analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 369.33, ALogP 2.82, HBA 8, HBD 0, PSA 113.56, QED 0.39
Compound (SMILES): CCOC(=O)c1nn(C(=O)c2ccsc2)c2ccc([N+](=O)[O-])cc12
InChIKey: WFLDVBITVQPULG-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using N-methylsuccinyl-Ala-Ala-Pro-Val-7-amino-4-methylcoumarin as substrate measured every 30 seconds for 10 mins by fluorescence microplate reader analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 345.34, ALogP 2.87, HBA 8, HBD 0, PSA 104.33, QED 0.41