lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(-c2cn(-c3ccc(O)c(C(=O)Nc4cccc(C(F)(F)F)c4)c3)nn2)c1
InChIKey: ULYHOTNHXDNDAI-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin) using [33P]-ATP and 10 uM ATP after 2 hrs
Measurement: IC50 = 3830 nM (pChEMBL 5.420000076293945)
Descriptors: MW 438.41, ALogP 5.22, HBA 5, HBD 2, PSA 80.04, QED 0.46
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1cc(-n2cc(-c3ccsc3)nn2)ccc1O
InChIKey: OMYUXUYWURCKAG-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin) using [33P]-ATP and 10 uM ATP after 2 hrs
Measurement: IC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 430.41, ALogP 4.97, HBA 6, HBD 2, PSA 80.04, QED 0.48
Compound (SMILES): CC(=O)Nc1cccc(-c2cn(-c3ccc(O)c(C(=O)Nc4cccc(C(F)(F)F)c4)c3)nn2)c1
InChIKey: GGJCZPLBRALOLX-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin) using [33P]-ATP and 10 uM ATP after 2 hrs
Measurement: IC50 = 4160 nM (pChEMBL 5.380000114440918)
Descriptors: MW 481.43, ALogP 4.87, HBA 6, HBD 3, PSA 109.14, QED 0.38
Compound (SMILES): COC(=O)c1cccc(-c2cn(-c3ccc(O)c(C(=O)Nc4cccc(C(F)(F)F)c4)c3)nn2)c1
InChIKey: FLDLNYXMGZXDNZ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin) using [33P]-ATP and 10 uM ATP after 2 hrs
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 482.42, ALogP 4.7, HBA 7, HBD 2, PSA 106.34, QED 0.4
Compound (SMILES): c1cc2c(cc1OCCCN1CCCCC1)CN1CCCC1=N2
InChIKey: UVYNECUSQBZMSD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 66.5 nM (pChEMBL 7.179999828338623)
Descriptors: MW 313.45, ALogP 3.58, HBA 4, HBD 0, PSA 28.07, QED 0.78
Compound (SMILES): O=c1c2cc(OCCCN3CCCCC3)ccc2nc2n1Cc1ccccc1-2
InChIKey: GDJCEVNDAZNLPF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 375.47, ALogP 3.68, HBA 5, HBD 0, PSA 47.36, QED 0.5
Compound (SMILES): O=c1c2cc(OCCCN3CCCCCC3)ccc2nc2n1Cc1ccccc1-2
InChIKey: PAUUUEWXSGQDRD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 389.5, ALogP 4.07, HBA 5, HBD 0, PSA 47.36, QED 0.48
Compound (SMILES): O=c1c2cc(OCCCN3CCCC3)ccc2nc2n1Cc1ccccc1-2
InChIKey: QYRYFILGDDFGJJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 361.45, ALogP 3.29, HBA 5, HBD 0, PSA 47.36, QED 0.51
Compound (SMILES): CCN(CC)CCCOc1ccc2nc3n(c(=O)c2c1)Cc1ccccc1-3
InChIKey: MIPWRXSZLNVAKQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 363.46, ALogP 3.54, HBA 5, HBD 0, PSA 47.36, QED 0.47
Compound (SMILES): O=c1c2cc(OCCCN3CCc4ccccc4C3)ccc2nc2n1Cc1ccccc1-2
InChIKey: VKOZVVGTANTLFS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 423.52, ALogP 4.25, HBA 5, HBD 0, PSA 47.36, QED 0.4
Compound (SMILES): O=c1c2cc(OCCCn3ccnc3)ccc2nc2n1Cc1ccccc1-2
InChIKey: FNPVIOSBFNALDE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 454 nM (pChEMBL 6.340000152587891)
Descriptors: MW 358.4, ALogP 3.09, HBA 6, HBD 0, PSA 61.94, QED 0.45
Compound (SMILES): O=c1c2cc(OCCCN3CCCCC3)ccc2nc2n1CCc1ccccc1-2
InChIKey: MIQVJQGPYICMPP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 389.5, ALogP 3.87, HBA 5, HBD 0, PSA 47.36, QED 0.62
Compound (SMILES): CCN(CC)CCCOc1ccc2nc3n(c(=O)c2c1)CCc1ccccc1-3
InChIKey: VCKXKSQVWHZQHR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 47.5 nM (pChEMBL 7.320000171661377)
Descriptors: MW 377.49, ALogP 3.73, HBA 5, HBD 0, PSA 47.36, QED 0.59
Compound (SMILES): O=c1c2cc(OCCCN3CCc4ccccc4C3)ccc2nc2n1CCc1ccccc1-2
InChIKey: WGNYJTRBJZWNOW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 625 nM (pChEMBL 6.199999809265137)
Descriptors: MW 437.54, ALogP 4.45, HBA 5, HBD 0, PSA 47.36, QED 0.43
Compound (SMILES): O=c1c2cc(OCCCn3ccnc3)ccc2nc2n1CCc1ccccc1-2
InChIKey: WYDAWNYRRQAAEA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 372.43, ALogP 3.29, HBA 6, HBD 0, PSA 61.94, QED 0.5
Compound (SMILES): O=c1c2cc(OCCCN3CCCCC3)ccc2nc2n1CCCc1ccccc1-2
InChIKey: PFYRGBJRPBPVMS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 57.1 nM (pChEMBL 7.239999771118164)
Descriptors: MW 403.53, ALogP 4.26, HBA 5, HBD 0, PSA 47.36, QED 0.6
Compound (SMILES): O=c1c2cc(OCCCN3CCCCCC3)ccc2nc2n1CCCc1ccccc1-2
InChIKey: XSSSDRLEDOFMQY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 53.4 nM (pChEMBL 7.269999980926514)
Descriptors: MW 417.55, ALogP 4.65, HBA 5, HBD 0, PSA 47.36, QED 0.57
Compound (SMILES): O=c1c2cc(OCCCN3CCCC3)ccc2nc2n1CCCc1ccccc1-2
InChIKey: ILRYAGJOBSWSSP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 529 nM (pChEMBL 6.28000020980835)
Descriptors: MW 389.5, ALogP 3.87, HBA 5, HBD 0, PSA 47.36, QED 0.62
Compound (SMILES): CCN(CC)CCCOc1ccc2nc3n(c(=O)c2c1)CCCc1ccccc1-3
InChIKey: GLVFHGWUKQPBOF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 72.1 nM (pChEMBL 7.139999866485596)
Descriptors: MW 391.52, ALogP 4.12, HBA 5, HBD 0, PSA 47.36, QED 0.57
Compound (SMILES): O=c1c2cc(OCCCN3CCc4ccccc4C3)ccc2nc2n1CCCc1ccccc1-2
InChIKey: SRUBEYBHGYYIOR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 451.57, ALogP 4.84, HBA 5, HBD 0, PSA 47.36, QED 0.41
Compound (SMILES): O=c1c2cc(OCCCn3ccnc3)ccc2nc2n1CCCc1ccccc1-2
InChIKey: YGMTUJWKFDIKGP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: IC50 = 56493.7 nM (pChEMBL 4.25)
Descriptors: MW 386.46, ALogP 3.68, HBA 6, HBD 0, PSA 61.94, QED 0.49
Compound (SMILES): O=c1c2cc(OCCCN3CCCCC3)ccc2nc2n1CCC2
InChIKey: FFIZZPFJAXHTDR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: IC50 = 1081.43 nM (pChEMBL 5.96999979019165)
Descriptors: MW 327.43, ALogP 2.6, HBA 5, HBD 0, PSA 47.36, QED 0.79
Compound (SMILES): O=c1c2cc(OCCCN3CCCCCC3)ccc2nc2n1CCC2
InChIKey: LXPSFEADEMEYEK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 50.2 nM (pChEMBL 7.300000190734863)
Descriptors: MW 341.46, ALogP 2.99, HBA 5, HBD 0, PSA 47.36, QED 0.78
Compound (SMILES): O=c1c2cc(OCCCN3CCCC3)ccc2nc2n1CCC2
InChIKey: JQHVEQJVOICSCX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 313.4, ALogP 2.21, HBA 5, HBD 0, PSA 47.36, QED 0.79
Compound (SMILES): CCN(CC)CCCOc1ccc2nc3n(c(=O)c2c1)CCC3
InChIKey: DWOXBDXTFVOWJF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: IC50 = 1244.51 nM (pChEMBL 5.909999847412109)
Descriptors: MW 315.42, ALogP 2.45, HBA 5, HBD 0, PSA 47.36, QED 0.74
Compound (SMILES): O=c1c2cc(OCCCN3CCc4ccccc4C3)ccc2nc2n1CCC2
InChIKey: NAWSEIOAWKWGFQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 868 nM (pChEMBL 6.059999942779541)
Descriptors: MW 375.47, ALogP 3.17, HBA 5, HBD 0, PSA 47.36, QED 0.64
Compound (SMILES): O=c1c2cc(OCCCn3ccnc3)ccc2nc2n1CCC2
InChIKey: JURKPKKPJKIBGL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 310.36, ALogP 2.01, HBA 6, HBD 0, PSA 61.94, QED 0.68
Compound (SMILES): O=c1c2cc(OCCCN3CCCCC3)ccc2nc2n1CCCC2
InChIKey: SWZRIMBMJKPHQJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: IC50 = 224.91 nM (pChEMBL 6.650000095367432)
Descriptors: MW 341.46, ALogP 2.99, HBA 5, HBD 0, PSA 47.36, QED 0.78
Compound (SMILES): O=c1c2cc(OCCCN3CCCCCC3)ccc2nc2n1CCCC2
InChIKey: ZYVJJXKJIKGMMS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 58.5 nM (pChEMBL 7.230000019073486)
Descriptors: MW 355.48, ALogP 3.38, HBA 5, HBD 0, PSA 47.36, QED 0.77
Compound (SMILES): O=c1c2cc(OCCCN3CCCC3)ccc2nc2n1CCCC2
InChIKey: RXRWWFXXATZQFX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 327.43, ALogP 2.6, HBA 5, HBD 0, PSA 47.36, QED 0.79
Compound (SMILES): CCN(CC)CCCOc1ccc2nc3n(c(=O)c2c1)CCCC3
InChIKey: DNOBRQKRZLULQE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: IC50 = 1531.09 nM (pChEMBL 5.820000171661377)
Descriptors: MW 329.44, ALogP 2.84, HBA 5, HBD 0, PSA 47.36, QED 0.73
Compound (SMILES): O=c1c2cc(OCCCN3CCc4ccccc4C3)ccc2nc2n1CCCC2
InChIKey: OHYQAMLTLFYMHA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 723 nM (pChEMBL 6.139999866485596)
Descriptors: MW 389.5, ALogP 3.56, HBA 5, HBD 0, PSA 47.36, QED 0.63
Compound (SMILES): O=c1c2cc(OCCCn3ccnc3)ccc2nc2n1CCCC2
InChIKey: NOIILUZHCRLIDA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 4240 nM (pChEMBL 5.369999885559082)
Descriptors: MW 324.38, ALogP 2.4, HBA 6, HBD 0, PSA 61.94, QED 0.68
Compound (SMILES): O=c1c2cc(OCCCN3CCCCC3)ccc2nc2n1CCCCC2
InChIKey: DYDMQTJZQBAGEY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: IC50 = 820.35 nM (pChEMBL 6.090000152587891)
Descriptors: MW 355.48, ALogP 3.38, HBA 5, HBD 0, PSA 47.36, QED 0.77
Compound (SMILES): O=c1c2cc(OCCCN3CCCCCC3)ccc2nc2n1CCCCC2
InChIKey: UHHRCQCMWYTYSN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 39.2 nM (pChEMBL 7.409999847412109)
Descriptors: MW 369.51, ALogP 3.77, HBA 5, HBD 0, PSA 47.36, QED 0.75
Compound (SMILES): O=c1c2cc(OCCCN3CCCC3)ccc2nc2n1CCCCC2
InChIKey: CPAVPSHQFQQOQC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 341.46, ALogP 2.99, HBA 5, HBD 0, PSA 47.36, QED 0.78
Compound (SMILES): CCN(CC)CCCOc1ccc2nc3n(c(=O)c2c1)CCCCC3
InChIKey: KNXGHTSSGIZTSA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: IC50 = 12078.14 nM (pChEMBL 4.920000076293945)
Descriptors: MW 343.47, ALogP 3.23, HBA 5, HBD 0, PSA 47.36, QED 0.72
Compound (SMILES): O=c1c2cc(OCCCN3CCc4ccccc4C3)ccc2nc2n1CCCCC2
InChIKey: GIAHRJPZCNIJBQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 653 nM (pChEMBL 6.179999828338623)
Descriptors: MW 403.53, ALogP 3.95, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): O=c1c2cc(OCCCn3ccnc3)ccc2nc2n1CCCCC2
InChIKey: IEJALPDEEYDFTC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 3950 nM (pChEMBL 5.400000095367432)
Descriptors: MW 338.41, ALogP 2.79, HBA 6, HBD 0, PSA 61.94, QED 0.67
Compound (SMILES): O=c1c2cc(OCCCCCCCCCN3CCCCC3)ccc2nc2n1CCC2
InChIKey: KYOYXRRRLHKOKN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 411.59, ALogP 4.94, HBA 5, HBD 0, PSA 47.36, QED 0.49
Compound (SMILES): CCOC(=O)c1cccc([C@]2(c3cnn(C)c3)N[C@@H](c3nc(-c4ccc(F)cc4)c[nH]3)Cc3c2[nH]c2ccccc32)n1
InChIKey: SEOMUFTWAUVWQZ-DICHSLLOSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]SS-14 from human SSTR3 expressed in CHO cells by TopCount analyzer
Measurement: IC50 = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 561.62, ALogP 5.18, HBA 7, HBD 3, PSA 113.51, QED 0.24
Compound (SMILES): CCOC(=O)c1cccc([C@@]2(c3cnn(C)c3)N[C@@H](c3nc(-c4ccc(F)cc4)c[nH]3)Cc3c2[nH]c2ccccc32)n1
InChIKey: SEOMUFTWAUVWQZ-HVIPQOSHSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]SS-14 from human SSTR3 expressed in CHO cells by TopCount analyzer
Measurement: IC50 = 1.52 nM (pChEMBL 8.819999694824219)
Descriptors: MW 561.62, ALogP 5.18, HBA 7, HBD 3, PSA 113.51, QED 0.24
Compound (SMILES): CCOC(=O)c1ccnc([C@]2(c3cnn(C)c3)N[C@@H](c3nc(-c4ccc(F)cc4)c[nH]3)Cc3c2[nH]c2ccccc32)c1
InChIKey: XUEDXKOJFFAPRP-DICHSLLOSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]SS-14 from human SSTR3 expressed in CHO cells by TopCount analyzer
Measurement: IC50 = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 561.62, ALogP 5.18, HBA 7, HBD 3, PSA 113.51, QED 0.24
Compound (SMILES): CCOC(=O)c1ccnc([C@@]2(c3cnn(C)c3)N[C@@H](c3nc(-c4ccc(F)cc4)c[nH]3)Cc3c2[nH]c2ccccc32)c1
InChIKey: XUEDXKOJFFAPRP-HVIPQOSHSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]SS-14 from human SSTR3 expressed in CHO cells by TopCount analyzer
Measurement: IC50 = 4.87 nM (pChEMBL 8.3100004196167)
Descriptors: MW 561.62, ALogP 5.18, HBA 7, HBD 3, PSA 113.51, QED 0.24
Compound (SMILES): CCOC(=O)c1cncc([C@]2(c3cnn(C)c3)N[C@@H](c3nc(-c4ccc(F)cc4)c[nH]3)Cc3c2[nH]c2ccccc32)c1
InChIKey: LCZYYOYHXREMSJ-WXGMZPBLSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]SS-14 from human SSTR3 expressed in CHO cells by TopCount analyzer
Measurement: IC50 = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 561.62, ALogP 5.18, HBA 7, HBD 3, PSA 113.51, QED 0.24
Compound (SMILES): CCOC(=O)c1cncc([C@@]2(c3cnn(C)c3)N[C@@H](c3nc(-c4ccc(F)cc4)c[nH]3)Cc3c2[nH]c2ccccc32)c1
InChIKey: LCZYYOYHXREMSJ-ZUKKLESISA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]SS-14 from human SSTR3 expressed in CHO cells by TopCount analyzer
Measurement: IC50 = 3.36 nM (pChEMBL 8.470000267028809)
Descriptors: MW 561.62, ALogP 5.18, HBA 7, HBD 3, PSA 113.51, QED 0.24
Compound (SMILES): CCOC(=O)c1ccc([C@]2(c3cnn(C)c3)N[C@@H](c3nc(-c4ccc(F)cc4)c[nH]3)Cc3c2[nH]c2ccccc32)nc1
InChIKey: YGHVDZPXFIJELZ-DICHSLLOSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]SS-14 from human SSTR3 expressed in CHO cells by TopCount analyzer
Measurement: IC50 = 1.72 nM (pChEMBL 8.760000228881836)
Descriptors: MW 561.62, ALogP 5.18, HBA 7, HBD 3, PSA 113.51, QED 0.24
Compound (SMILES): CCOC(=O)c1ccc([C@@]2(c3cnn(C)c3)N[C@@H](c3nc(-c4ccc(F)cc4)c[nH]3)Cc3c2[nH]c2ccccc32)nc1
InChIKey: YGHVDZPXFIJELZ-HVIPQOSHSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]SS-14 from human SSTR3 expressed in CHO cells by TopCount analyzer
Measurement: IC50 = 2.91 nM (pChEMBL 8.539999961853027)
Descriptors: MW 561.62, ALogP 5.18, HBA 7, HBD 3, PSA 113.51, QED 0.24
Compound (SMILES): Cn1cc([C@@]2(c3cccc(C(=O)O)n3)N[C@@H](c3nc(-c4ccc(F)cc4)c[nH]3)Cc3c2[nH]c2ccccc32)cn1
InChIKey: SJPXJRVMKATQCT-HLADLETHSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]SS-14 from human SSTR3 expressed in CHO cells by TopCount analyzer
Measurement: IC50 = 4.41 nM (pChEMBL 8.359999656677246)
Descriptors: MW 533.57, ALogP 4.7, HBA 6, HBD 4, PSA 124.51, QED 0.25
Compound (SMILES): Cn1cc([C@]2(c3cccc(C(=O)O)n3)N[C@@H](c3nc(-c4ccc(F)cc4)c[nH]3)Cc3c2[nH]c2ccccc32)cn1
InChIKey: SJPXJRVMKATQCT-AYWVHJORSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]SS-14 from human SSTR3 expressed in CHO cells by TopCount analyzer
Measurement: IC50 = 74.7 nM (pChEMBL 7.130000114440918)
Descriptors: MW 533.57, ALogP 4.7, HBA 6, HBD 4, PSA 124.51, QED 0.25
Compound (SMILES): Cn1cc([C@@]2(c3cc(C(=O)O)ccn3)N[C@@H](c3nc(-c4ccc(F)cc4)c[nH]3)Cc3c2[nH]c2ccccc32)cn1
InChIKey: UHWQSESKOKODEV-HLADLETHSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]SS-14 from human SSTR3 expressed in CHO cells by TopCount analyzer
Measurement: IC50 = 2.13 nM (pChEMBL 8.670000076293945)
Descriptors: MW 533.57, ALogP 4.7, HBA 6, HBD 4, PSA 124.51, QED 0.25
Compound (SMILES): Cn1cc([C@]2(c3cc(C(=O)O)ccn3)N[C@@H](c3nc(-c4ccc(F)cc4)c[nH]3)Cc3c2[nH]c2ccccc32)cn1
InChIKey: UHWQSESKOKODEV-AYWVHJORSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]SS-14 from human SSTR3 expressed in CHO cells by TopCount analyzer
Measurement: IC50 = 72.7 nM (pChEMBL 7.139999866485596)
Descriptors: MW 533.57, ALogP 4.7, HBA 6, HBD 4, PSA 124.51, QED 0.25
Compound (SMILES): Cn1cc([C@@]2(c3cncc(C(=O)O)c3)N[C@@H](c3nc(-c4ccc(F)cc4)c[nH]3)Cc3c2[nH]c2ccccc32)cn1
InChIKey: SWKJCRBTZSASTH-FYBSXPHGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by functional patch clamp assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 533.57, ALogP 4.7, HBA 6, HBD 4, PSA 124.51, QED 0.25
Compound (SMILES): Cn1cc([C@]2(c3cncc(C(=O)O)c3)N[C@@H](c3nc(-c4ccc(F)cc4)c[nH]3)Cc3c2[nH]c2ccccc32)cn1
InChIKey: SWKJCRBTZSASTH-RNAHPLFWSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]SS-14 from human SSTR3 expressed in CHO cells by TopCount analyzer
Measurement: IC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 533.57, ALogP 4.7, HBA 6, HBD 4, PSA 124.51, QED 0.25
Compound (SMILES): Cn1cc([C@@]2(c3ccc(C(=O)O)cn3)N[C@@H](c3nc(-c4ccc(F)cc4)c[nH]3)Cc3c2[nH]c2ccccc32)cn1
InChIKey: USKMQJPSLXOQLF-HLADLETHSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]SS-14 from human SSTR3 expressed in CHO cells by TopCount analyzer
Measurement: IC50 = 23.7 nM (pChEMBL 7.619999885559082)
Descriptors: MW 533.57, ALogP 4.7, HBA 6, HBD 4, PSA 124.51, QED 0.25
Compound (SMILES): Cn1cc([C@]2(c3ccc(C(=O)O)cn3)N[C@@H](c3nc(-c4ccc(F)cc4)c[nH]3)Cc3c2[nH]c2ccccc32)cn1
InChIKey: USKMQJPSLXOQLF-AYWVHJORSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]SS-14 from human SSTR3 expressed in CHO cells by TopCount analyzer
Measurement: IC50 = 409 nM (pChEMBL 6.389999866485596)
Descriptors: MW 533.57, ALogP 4.7, HBA 6, HBD 4, PSA 124.51, QED 0.25
Compound (SMILES): Cc1ccc2c(c1)CN(C)CC2c1ccc(F)cc1
InChIKey: APTVKHQLUJFYAC-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]Nisoxetine from human NET expressed in HEK293E cells after 1 hr by liquid scintillation counting
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 255.34, ALogP 3.71, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CN1Cc2ccccc2C(c2ccc3occc3c2)C1
InChIKey: YSXLAKJPPGTIOK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding Assay: In order to evaluate the relative affinity of the various compounds at the NE, DA and 5HT transporters, HEK293E cell lines were developed to express each of the three human transporters. cDNAs containing the complete coding regions of each transporter were amplified by PCR from human brain libraries. The cDNAs contained in pCRII vectors were sequenced to verify their identity and then subcloned into an Epstein-Barr virus based expression plasmid (Shen et al., Gene 156:235-239 (1995), which is hereby incorporated by reference in its entirety). This plasmid containing the coding sequence for one of the human transporters was transfected into HEK93E cells. Successful transfection was verified by the ability of known reuptake blockers to inhibit the uptake of tritiated NE, DA or 5HT.For binding, cells were homogenized, centrifuged, and then resuspended in incubation buffer (5 mM Tris, 120 mM NaCl, 5 mM KCl, pH 7.4). Then, the appropriate radioligand was added.
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 263.34, ALogP 4.01, HBA 2, HBD 0, PSA 16.38, QED 0.66
Compound (SMILES): CN1Cc2ccccc2C(c2ccc3ccoc3c2)C1
InChIKey: FKCXCDFQELSYLK-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]Nisoxetine from human NET expressed in HEK293E cells after 1 hr by liquid scintillation counting
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 263.34, ALogP 4.01, HBA 2, HBD 0, PSA 16.38, QED 0.66
Compound (SMILES): CN1Cc2ccccc2C(c2cc3ccccc3o2)C1
InChIKey: HXJTYROTEDEIBT-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]Nisoxetine from human NET expressed in HEK293E cells after 1 hr by liquid scintillation counting
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 263.34, ALogP 4.01, HBA 2, HBD 0, PSA 16.38, QED 0.66
Compound (SMILES): CN1Cc2ccccc2C(c2coc3ccccc23)C1
InChIKey: HGTGGWUXBQZEBH-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]Nisoxetine from human NET expressed in HEK293E cells after 1 hr by liquid scintillation counting
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 263.34, ALogP 4.01, HBA 2, HBD 0, PSA 16.38, QED 0.66
Compound (SMILES): CN1Cc2ccccc2C(c2cccc3occc23)C1
InChIKey: CZRBQWFOPMBTQM-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]Nisoxetine from human NET expressed in HEK293E cells after 1 hr by liquid scintillation counting
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 263.34, ALogP 4.01, HBA 2, HBD 0, PSA 16.38, QED 0.66
Compound (SMILES): CN1Cc2ccccc2C(c2cccc3ccoc23)C1
InChIKey: SCNQXZMXILXZRI-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]Nisoxetine from human NET expressed in HEK293E cells after 1 hr by liquid scintillation counting
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 263.34, ALogP 4.01, HBA 2, HBD 0, PSA 16.38, QED 0.66
Compound (SMILES): CN1Cc2ccccc2C(c2ccc3sccc3c2)C1
InChIKey: MHFUBIDIXOMIAL-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]-RTI-55 from recombinant NET (unknown origin) expressed in HEK cells by saturation binding analysis
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 279.41, ALogP 4.48, HBA 2, HBD 0, PSA 3.24, QED 0.63
Compound (SMILES): CN1Cc2ccccc2C(c2ccc3ccsc3c2)C1
InChIKey: WHFIZFJGGYNLFH-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]Nisoxetine from human NET expressed in HEK293E cells after 1 hr by liquid scintillation counting
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 279.41, ALogP 4.48, HBA 2, HBD 0, PSA 3.24, QED 0.63
Compound (SMILES): CN1Cc2ccccc2C(c2cc3ccccc3s2)C1
InChIKey: OADBNBUTUOPDJD-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]Nisoxetine from human NET expressed in HEK293E cells after 1 hr by liquid scintillation counting
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 279.41, ALogP 4.48, HBA 2, HBD 0, PSA 3.24, QED 0.63
Compound (SMILES): CN1Cc2ccccc2C(c2cccc3sccc23)C1
InChIKey: RLPCKFFTXOAFOK-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding Assay: In order to evaluate the relative affinity of the various compounds at the NE, DA and 5HT transporters, HEK293E cell lines were developed to express each of the three human transporters. cDNAs containing the complete coding regions of each transporter were amplified by PCR from human brain libraries. The cDNAs contained in pCRII vectors were sequenced to verify their identity and then subcloned into an Epstein-Barr virus based expression plasmid (Shen et al., Gene 156:235-239 (1995), which is hereby incorporated by reference in its entirety). This plasmid containing the coding sequence for one of the human transporters was transfected into HEK93E cells. Successful transfection was verified by the ability of known reuptake blockers to inhibit the uptake of tritiated NE, DA or 5HT.For binding, cells were homogenized, centrifuged, and then resuspended in incubation buffer (5 mM Tris, 120 mM NaCl, 5 mM KCl, pH 7.4). Then, the appropriate radioligand was added.
Measurement: Ki = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 279.41, ALogP 4.48, HBA 2, HBD 0, PSA 3.24, QED 0.63
Compound (SMILES): CN1Cc2ccccc2C(c2cccc3ccsc23)C1
InChIKey: CFUHORQJAJFNTA-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]-RTI-55 from recombinant NET (unknown origin) expressed in HEK cells by saturation binding analysis
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 279.41, ALogP 4.48, HBA 2, HBD 0, PSA 3.24, QED 0.63
Compound (SMILES): CN1Cc2ccccc2C(c2ccc3[nH]ccc3c2)C1
InChIKey: AAHLCKVWZXFMPB-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]Nisoxetine from human NET expressed in HEK293E cells after 1 hr by liquid scintillation counting
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 262.36, ALogP 3.75, HBA 1, HBD 1, PSA 19.03, QED 0.71
Compound (SMILES): CN1Cc2ccccc2C(c2ccc3cc[nH]c3c2)C1
InChIKey: CUFCKDTWFRBJEK-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]-RTI-55 from recombinant NET (unknown origin) expressed in HEK cells by saturation binding analysis
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 262.36, ALogP 3.75, HBA 1, HBD 1, PSA 19.03, QED 0.71
Compound (SMILES): CN1Cc2ccccc2C(c2ccc3[nH]ncc3c2)C1
InChIKey: JRUNWUCFSINWFW-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]-RTI-55 from recombinant NET (unknown origin) expressed in HEK cells by saturation binding analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 263.34, ALogP 3.14, HBA 2, HBD 1, PSA 31.92, QED 0.73
Compound (SMILES): CN1Cc2ccccc2C(c2ccc3cn[nH]c3c2)C1
InChIKey: DYQBWKPHLQJDJC-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]-RTI-55 from recombinant NET (unknown origin) expressed in HEK cells by saturation binding analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 263.34, ALogP 3.14, HBA 2, HBD 1, PSA 31.92, QED 0.73
Compound (SMILES): CN1Cc2ccccc2C(c2ccc3ncsc3c2)C1
InChIKey: DUMPPDQZUJJGKY-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]-RTI-55 from recombinant NET (unknown origin) expressed in HEK cells by saturation binding analysis
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 280.4, ALogP 3.87, HBA 3, HBD 0, PSA 16.13, QED 0.67
Compound (SMILES): CN1Cc2ccccc2C(c2ccc3cnsc3c2)C1
InChIKey: AQEBNLPGUGBPPZ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]-RTI-55 from recombinant NET (unknown origin) expressed in HEK cells by saturation binding analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 280.4, ALogP 3.87, HBA 3, HBD 0, PSA 16.13, QED 0.67
Compound (SMILES): CN1Cc2ccccc2C(c2ccc3ccnn3c2)C1
InChIKey: XMNGPUYPQMMGIP-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]-RTI-55 from recombinant NET (unknown origin) expressed in HEK cells by saturation binding analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 263.34, ALogP 2.91, HBA 3, HBD 0, PSA 20.54, QED 0.67
Compound (SMILES): CN1Cc2ccccc2C(c2ccc3ncccc3c2)C1
InChIKey: WXJVSDNWZOTTOK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]-RTI-55 from recombinant DAT (unknown origin) expressed in HEK cells by saturation binding analysis
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 274.37, ALogP 3.81, HBA 2, HBD 0, PSA 16.13, QED 0.67
Compound (SMILES): CN(C)Cc1c(C(=O)NCCCCN2CCN(c3cc(C(F)(F)F)nc(C(C)(C)C)n3)CC2)nc2ccccn12
InChIKey: WMXFRQFMQHQCBJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human D3R expressed in HEK293 cell membranes by gamma counting method
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 560.67, ALogP 3.83, HBA 8, HBD 1, PSA 81.9, QED 0.4
Compound (SMILES): CC(C)(C)c1nc(N2CCN(CCCCNC(=O)c3cn4c(CO)cccc4n3)CC2)cc(C(F)(F)F)n1
InChIKey: JFDSONZAQMFHCW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human D3R expressed in HEK293 cell membranes by gamma counting method
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 533.6, ALogP 3.27, HBA 8, HBD 2, PSA 98.89, QED 0.43
Compound (SMILES): CN(C)Cc1cccc2nc(C(=O)NCCCCN3CCN(c4cc(C(F)(F)F)nc(C(C)(C)C)n4)CC3)cn12
InChIKey: JUJJUAKPUFHLKF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human D3R expressed in HEK293 cell membranes by gamma counting method
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 560.67, ALogP 3.83, HBA 8, HBD 1, PSA 81.9, QED 0.4
Compound (SMILES): CC(C)(C)c1nc(N2CCN(CCCCNC(=O)C3CCN(c4ccccc4)CC3)CC2)cc(C(F)(F)F)n1
InChIKey: YFQOPLHEALSEEL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human D3R expressed in HEK293 cell membranes by gamma counting method
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 546.68, ALogP 4.73, HBA 6, HBD 1, PSA 64.6, QED 0.48
Compound (SMILES): CC(C)(C)c1nc(N2CCN(CCCCNC(=O)C3CCN(Cc4ccccc4)CC3)CC2)cc(C(F)(F)F)n1
InChIKey: HIPKZAPXNSTELT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human D3R expressed in HEK293 cell membranes by gamma counting method
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 560.71, ALogP 4.72, HBA 6, HBD 1, PSA 64.6, QED 0.45
Compound (SMILES): CC(C)(C)c1nc(N2CCN(CCCCNC(=O)[C@H]3CC[C@H](c4ccccc4)CC3)CC2)cc(C(F)(F)F)n1
InChIKey: IHTMZOURUQYLLI-RQNOJGIXSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human D3R expressed in HEK293 cell membranes by gamma counting method
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 545.69, ALogP 5.79, HBA 5, HBD 1, PSA 61.36, QED 0.43
Compound (SMILES): COc1ccc([C@]2(C#N)CC[C@@H](C(=O)O)CC2)cc1OCc1ccccc1
InChIKey: TYJCNJFXIUGDOD-VVOJOOEHSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei recombinant PDEB1 pre-incubated for 5 mins prior to substrate addition
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 365.43, ALogP 4.31, HBA 4, HBD 1, PSA 79.55, QED 0.82
Compound (SMILES): COc1ccc([C@]2(C#N)CC[C@@H](C(=O)O)CC2)cc1OCCCCOc1ccc(-c2nn[nH]n2)cc1
InChIKey: OTLGXZUSDAODEG-KQODVJPSSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei recombinant PDEB1 pre-incubated for 5 mins prior to substrate addition
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 491.55, ALogP 4.15, HBA 8, HBD 2, PSA 143.24, QED 0.38
Compound (SMILES): COc1ccc([C@]2(C#N)CC[C@@H](C(=O)O)CC2)cc1OCCCCOc1ccccc1
InChIKey: OGVVVHXXDFPPNX-FEHRVWHQSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei recombinant PDEB1 pre-incubated for 5 mins prior to substrate addition
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 423.51, ALogP 4.97, HBA 5, HBD 1, PSA 88.78, QED 0.54
Compound (SMILES): COc1ccc([C@]2(C#N)CC[C@@H](C(=O)O)CC2)cc1OCCCOc1ccccc1
InChIKey: JAYOHFWYJATQAW-XZMJRDFISA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei recombinant PDEB1 pre-incubated for 5 mins prior to substrate addition
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 409.48, ALogP 4.58, HBA 5, HBD 1, PSA 88.78, QED 0.61
Compound (SMILES): COc1ccc([C@]2(C#N)CC[C@@H](C(=O)O)CC2)cc1OCCCCCOc1ccccc1
InChIKey: OJJUIHKECCXLHJ-AEEMYVKYSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei recombinant PDEB1 pre-incubated for 5 mins prior to substrate addition
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 437.54, ALogP 5.36, HBA 5, HBD 1, PSA 88.78, QED 0.48
Compound (SMILES): COc1ccc([C@]2(C#N)CC[C@@H](C(=O)O)CC2)cc1OCCCCOc1ccc(C#N)cc1
InChIKey: IOTIJAMVAISEKW-AEEMYVKYSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei recombinant PDEB1 pre-incubated for 5 mins prior to substrate addition
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 448.52, ALogP 4.84, HBA 6, HBD 1, PSA 112.57, QED 0.52
Compound (SMILES): COc1ccc(OCCCCOc2cc([C@]3(C#N)CC[C@@H](C(=O)O)CC3)ccc2OC)cc1
InChIKey: ZKSBAKDUMFZUDF-KQODVJPSSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei recombinant PDEB1 pre-incubated for 5 mins prior to substrate addition
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 453.54, ALogP 4.98, HBA 6, HBD 1, PSA 98.01, QED 0.48
Compound (SMILES): COc1ccc([C@]2(C#N)CC[C@@H](C(=O)O)CC2)cc1OCCCCOc1ccc(C)cc1
InChIKey: XEENZDULJAIBMC-AEEMYVKYSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei recombinant PDEB1 pre-incubated for 5 mins prior to substrate addition
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 437.54, ALogP 5.28, HBA 5, HBD 1, PSA 88.78, QED 0.51
Compound (SMILES): COc1ccc([C@]2(C#N)CC[C@@H](C(=O)O)CC2)cc1OCCCCOc1ccc(F)cc1
InChIKey: FPTKMWXVSWDFKE-YGFACIEFSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei recombinant PDEB1 pre-incubated for 5 mins prior to substrate addition
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 441.5, ALogP 5.11, HBA 5, HBD 1, PSA 88.78, QED 0.52
Compound (SMILES): N=C(CCl)NCCCCNCCCCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: DWPILXRCIKXUGW-UHFFFAOYSA-N
Target: Putative agmatine deiminase (SINGLE PROTEIN), Streptococcus mutans serotype c (strain ATCC 700610 / UA159)
UniProt: Q8DW17
Assay: Inhibition of Streptococcus mutans agmatine deiminase expressed in Escherichia coli pre-incubated for 15 mins before agmatine substrate addition
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 638.19, ALogP 5.6, HBA 7, HBD 7, PSA 159.71, QED 0.02
Compound (SMILES): N=C(CCl)NCCCCN
InChIKey: NKWKQENSIQASKC-UHFFFAOYSA-N
Target: Putative agmatine deiminase (SINGLE PROTEIN), Streptococcus mutans serotype c (strain ATCC 700610 / UA159)
UniProt: Q8DW17
Assay: Inhibition of Streptococcus mutans agmatine deiminase expressed in Escherichia coli pre-incubated for 15 mins before agmatine substrate addition
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 163.65, ALogP 0.53, HBA 2, HBD 3, PSA 61.9, QED 0.24
Compound (SMILES): CCOC(=O)c1cc2cc(N3CCN(C(=O)Cc4ccccc4)CC3)ccc2o1
InChIKey: VAQDFTZBTBUNCH-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of 6-His-tagged Mycobacterium smegmatis GyrB expressed in Escherichia coli BL21 (DE3) pLysS cells incubated for 100 mins in presence of ATP by malachite green dye based ATP assay
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 392.46, ALogP 3.5, HBA 5, HBD 0, PSA 62.99, QED 0.62
Compound (SMILES): CCOC(=O)c1cc2cc(N3CCN(C(=O)Cc4ccc(Cl)cc4)CC3)ccc2o1
InChIKey: SUMHQFMMRRAIMV-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of 6-His-tagged Mycobacterium smegmatis GyrB expressed in Escherichia coli BL21 (DE3) pLysS cells incubated for 100 mins in presence of ATP by malachite green dye based ATP assay
Measurement: IC50 = 14460 nM (pChEMBL 4.840000152587891)
Descriptors: MW 426.9, ALogP 4.15, HBA 5, HBD 0, PSA 62.99, QED 0.57
Compound (SMILES): CCOC(=O)c1cc2cc(N3CCN(C(=O)Cc4ccc(F)cc4)CC3)ccc2o1
InChIKey: LREQHIDDRHSWGN-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of 6-His-tagged Mycobacterium smegmatis GyrB expressed in Escherichia coli BL21 (DE3) pLysS cells incubated for 100 mins in presence of ATP by malachite green dye based ATP assay
Measurement: IC50 = 38380 nM (pChEMBL 4.420000076293945)
Descriptors: MW 410.45, ALogP 3.64, HBA 5, HBD 0, PSA 62.99, QED 0.6
Compound (SMILES): CCOC(=O)c1cc2cc(N3CCN(C(=O)Cc4c(F)cc(F)cc4F)CC3)ccc2o1
InChIKey: FYEZYDPXJPPTLL-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of 6-His-tagged Mycobacterium smegmatis GyrB expressed in Escherichia coli BL21 (DE3) pLysS cells incubated for 100 mins in presence of ATP by malachite green dye based ATP assay
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 446.43, ALogP 3.92, HBA 5, HBD 0, PSA 62.99, QED 0.56
Compound (SMILES): CCOC(=O)c1cc2cc(N3CCN(C(=O)Cc4ccc(Br)cc4)CC3)ccc2o1
InChIKey: BJXNDGCZAWVUKE-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of 6-His-tagged Mycobacterium smegmatis GyrB expressed in Escherichia coli BL21 (DE3) pLysS cells incubated for 100 mins in presence of ATP by malachite green dye based ATP assay
Measurement: IC50 = 16630 nM (pChEMBL 4.78000020980835)
Descriptors: MW 471.35, ALogP 4.26, HBA 5, HBD 0, PSA 62.99, QED 0.52
Compound (SMILES): CCOC(=O)c1cc2cc(N3CCN(C(=O)Cc4ccc(OC)cc4)CC3)ccc2o1
InChIKey: PVZXHSXUCLIVKI-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of 6-His-tagged Mycobacterium smegmatis GyrB expressed in Escherichia coli BL21 (DE3) pLysS cells incubated for 100 mins in presence of ATP by malachite green dye based ATP assay
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 422.48, ALogP 3.51, HBA 6, HBD 0, PSA 72.22, QED 0.57
Compound (SMILES): CCOC(=O)c1cc2cc(N3CCN(C(=O)CCc4ccc(F)cc4)CC3)ccc2o1
InChIKey: ZSEHHIQFHZHXHO-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of 6-His-tagged Mycobacterium smegmatis GyrB expressed in Escherichia coli BL21 (DE3) pLysS cells incubated for 100 mins in presence of ATP by malachite green dye based ATP assay
Measurement: IC50 = 6140 nM (pChEMBL 5.210000038146973)
Descriptors: MW 424.47, ALogP 4.03, HBA 5, HBD 0, PSA 62.99, QED 0.56
Compound (SMILES): CCOC(=O)c1cc2cc(N3CCN(C(=O)COc4ccccc4)CC3)ccc2o1
InChIKey: BBAAYFIWBIMQMC-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of 6-His-tagged Mycobacterium smegmatis GyrB expressed in Escherichia coli BL21 (DE3) pLysS cells incubated for 100 mins in presence of ATP by malachite green dye based ATP assay
Measurement: IC50 = 3970 nM (pChEMBL 5.400000095367432)
Descriptors: MW 408.45, ALogP 3.34, HBA 6, HBD 0, PSA 72.22, QED 0.58
Compound (SMILES): CCOC(=O)c1cc2cc(N3CCN(C(=O)c4cccc5ccccc45)CC3)ccc2o1
InChIKey: GUNIGGUUZYANTD-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of 6-His-tagged Mycobacterium smegmatis GyrB expressed in Escherichia coli BL21 (DE3) pLysS cells incubated for 100 mins in presence of ATP by malachite green dye based ATP assay
Measurement: IC50 = 9080 nM (pChEMBL 5.039999961853027)
Descriptors: MW 428.49, ALogP 4.73, HBA 5, HBD 0, PSA 62.99, QED 0.44
Compound (SMILES): CCOC(=O)c1cc2cc(N3CCN(C(=O)c4ccc(C5CCOCC5)cc4)CC3)ccc2o1
InChIKey: BUIMKNRWZIHCPC-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of 6-His-tagged Mycobacterium smegmatis GyrB expressed in Escherichia coli BL21 (DE3) pLysS cells incubated for 100 mins in presence of ATP by malachite green dye based ATP assay
Measurement: IC50 = 6698 nM (pChEMBL 5.170000076293945)
Descriptors: MW 462.55, ALogP 4.47, HBA 6, HBD 0, PSA 72.22, QED 0.52
Compound (SMILES): CCOC(=O)c1cc2cc(N3CCN(C(=O)CC4CCCCC4)CC3)ccc2o1
InChIKey: HTYZTYVZOIQDBR-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of 6-His-tagged Mycobacterium smegmatis GyrB expressed in Escherichia coli BL21 (DE3) pLysS cells incubated for 100 mins in presence of ATP by malachite green dye based ATP assay
Measurement: IC50 = 36270 nM (pChEMBL 4.440000057220459)
Descriptors: MW 398.5, ALogP 4.23, HBA 5, HBD 0, PSA 62.99, QED 0.71
Compound (SMILES): CCOC(=O)c1cc2cc(N3CCN(C(=O)CCC45CC6CC(CC(C6)C4)C5)CC3)ccc2o1
InChIKey: CBSFWGHPMIGRSF-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of 6-His-tagged Mycobacterium smegmatis GyrB expressed in Escherichia coli BL21 (DE3) pLysS cells incubated for 100 mins in presence of ATP by malachite green dye based ATP assay
Measurement: IC50 = 12870 nM (pChEMBL 4.889999866485596)
Descriptors: MW 464.61, ALogP 5.25, HBA 5, HBD 0, PSA 62.99, QED 0.55
Compound (SMILES): CCOC(=O)c1cc2cc(N3CCN(C(=O)C4Cc5ccccc5N4)CC3)ccc2o1
InChIKey: OXDGRABJUSRSNQ-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of 6-His-tagged Mycobacterium smegmatis GyrB expressed in Escherichia coli BL21 (DE3) pLysS cells incubated for 100 mins in presence of ATP by malachite green dye based ATP assay
Measurement: IC50 = 3890 nM (pChEMBL 5.409999847412109)
Descriptors: MW 419.48, ALogP 3.29, HBA 6, HBD 1, PSA 75.02, QED 0.65
Compound (SMILES): CCOC(=O)c1cc2cc(N3CCN(C(=O)c4ccco4)CC3)ccc2o1
InChIKey: DWPCEKKVWGGHAV-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of 6-His-tagged Mycobacterium smegmatis GyrB expressed in Escherichia coli BL21 (DE3) pLysS cells incubated for 100 mins in presence of ATP by malachite green dye based ATP assay
Measurement: IC50 = 37300 nM (pChEMBL 4.429999828338623)
Descriptors: MW 368.39, ALogP 3.16, HBA 6, HBD 0, PSA 76.13, QED 0.66
Compound (SMILES): CCOC(=O)c1cc2cc(N3CCN(C(=O)C4CCN(C(=O)OC(C)(C)C)CC4)CC3)ccc2o1
InChIKey: JTJCZFFHKOPEJG-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of 6-His-tagged Mycobacterium smegmatis GyrB expressed in Escherichia coli BL21 (DE3) pLysS cells incubated for 100 mins in presence of ATP by malachite green dye based ATP assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 485.58, ALogP 3.91, HBA 7, HBD 0, PSA 92.53, QED 0.61
Compound (SMILES): CCOC(=O)c1cc2cc(N3CCN(C(=O)c4cccnc4Cl)CC3)ccc2o1
InChIKey: XTBUSJZSODUSOV-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of 6-His-tagged Mycobacterium smegmatis GyrB expressed in Escherichia coli BL21 (DE3) pLysS cells incubated for 100 mins in presence of ATP by malachite green dye based ATP assay
Measurement: IC50 = 7940 nM (pChEMBL 5.099999904632568)
Descriptors: MW 413.86, ALogP 3.62, HBA 6, HBD 0, PSA 75.88, QED 0.48
Compound (SMILES): CCOC(=O)c1cc2cc(N3CCN(C(=O)c4nccnc4Cl)CC3)ccc2o1
InChIKey: DKCXNLYWMQFGHQ-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of 6-His-tagged Mycobacterium smegmatis GyrB expressed in Escherichia coli BL21 (DE3) pLysS cells incubated for 100 mins in presence of ATP by malachite green dye based ATP assay
Measurement: IC50 = 12660 nM (pChEMBL 4.900000095367432)
Descriptors: MW 414.85, ALogP 3.02, HBA 7, HBD 0, PSA 88.77, QED 0.61
Compound (SMILES): Cc1ccc2c(c1)CN(C)CC2c1ccc2sccc2c1
InChIKey: KILGJUZHPOSPFN-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]Nisoxetine from human NET expressed in HEK293E cells after 1 hr by liquid scintillation counting
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 293.44, ALogP 4.79, HBA 2, HBD 0, PSA 3.24, QED 0.62