lovingscience/chembl-v37-raw-activities huggingface dataset:
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 = 389.05 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: Antagonist activity at human SSTR3 expressed in CHO cells assessed as cAMP level by fluorescence analysis
Measurement: IC50 = 1.97 nM (pChEMBL 8.710000038146973)
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: Antagonist activity at human SSTR3 expressed in CHO cells assessed as cAMP level by fluorescence analysis
Measurement: IC50 = 5.36 nM (pChEMBL 8.270000457763672)
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: Antagonist activity at human SSTR3 expressed in CHO cells assessed as cAMP level by fluorescence analysis
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)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: Antagonist activity at human SSTR3 expressed in CHO cells assessed as cAMP level by fluorescence analysis
Measurement: IC50 = 47.1 nM (pChEMBL 7.329999923706055)
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: Antagonist activity at human SSTR3 expressed in CHO cells assessed as cAMP level by fluorescence analysis
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
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: Antagonist activity at human SSTR3 expressed in CHO cells assessed as cAMP level by fluorescence analysis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
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: Antagonist activity at human SSTR3 expressed in CHO cells assessed as cAMP level by fluorescence analysis
Measurement: IC50 = 5.25 nM (pChEMBL 8.279999732971191)
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: Antagonist activity at human SSTR3 expressed in CHO cells assessed as cAMP level by fluorescence analysis
Measurement: IC50 = 31.6 nM (pChEMBL 7.5)
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: Antagonist activity at human SSTR3 expressed in CHO cells assessed as cAMP level by fluorescence analysis
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
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: Antagonist activity at human SSTR3 expressed in CHO cells assessed as cAMP level by fluorescence analysis
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
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: Antagonist activity at human SSTR3 expressed in CHO cells assessed as cAMP level by fluorescence analysis
Measurement: IC50 = 1.71 nM (pChEMBL 8.770000457763672)
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: Antagonist activity at human SSTR3 expressed in CHO cells assessed as cAMP level by fluorescence analysis
Measurement: IC50 = 52.3 nM (pChEMBL 7.28000020980835)
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: 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 = 1.22 nM (pChEMBL 8.90999984741211)
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: Antagonist activity at human SSTR3 expressed in CHO cells assessed as cAMP level by fluorescence analysis
Measurement: IC50 = 6.12 nM (pChEMBL 8.210000038146973)
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: Antagonist activity at human SSTR3 expressed in CHO cells assessed as cAMP level by fluorescence analysis
Measurement: IC50 = 87.2 nM (pChEMBL 7.059999942779541)
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: Antagonist activity at human SSTR3 expressed in CHO cells assessed as cAMP level by fluorescence analysis
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
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 dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN 35,428 from human DAT expressed in HEK293E cells after 1 hr by liquid scintillation counting
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
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 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 = 2.6 nM (pChEMBL 8.59000015258789)
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 dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN 35,428 from human DAT expressed in HEK293E cells after 1 hr by liquid scintillation counting
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
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 dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN 35,428 from human DAT expressed in HEK293E cells after 1 hr by liquid scintillation counting
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
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 dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN 35,428 from human DAT expressed in HEK293E cells after 1 hr by liquid scintillation counting
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
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 dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN 35,428 from human DAT expressed in HEK293E cells after 1 hr by liquid scintillation counting
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
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 dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN 35,428 from human DAT expressed in HEK293E cells after 1 hr by liquid scintillation counting
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
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 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 = 5.1 nM (pChEMBL 8.289999961853027)
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 dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN 35,428 from human DAT expressed in HEK293E cells after 1 hr by liquid scintillation counting
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
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 dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN 35,428 from human DAT expressed in HEK293E cells after 1 hr by liquid scintillation counting
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
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 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 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 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 = 110 nM (pChEMBL 6.960000038146973)
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 dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN 35,428 from human DAT expressed in HEK293E cells after 1 hr by liquid scintillation counting
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
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 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 = 12 nM (pChEMBL 7.920000076293945)
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 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 = 23 nM (pChEMBL 7.639999866485596)
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 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 = 270 nM (pChEMBL 6.570000171661377)
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 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 = 53 nM (pChEMBL 7.28000020980835)
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 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 = 78 nM (pChEMBL 7.110000133514404)
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 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 = 44 nM (pChEMBL 7.360000133514404)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]-RTI-55 from recombinant SERT (unknown origin) expressed in HEK cells by saturation binding analysis
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
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 wild type human D3R expressed in HEK293 cell membranes by gamma counting method
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human D2LR expressed in HEK293 cell membranes by gamma counting method
Measurement: Ki = 934 nM (pChEMBL 6.03000020980835)
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 wild type human D3R expressed in HEK293 cell membranes by gamma counting method
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human D2LR expressed in HEK293 cell membranes by gamma counting method
Measurement: Ki = 809 nM (pChEMBL 6.090000152587891)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human D2LR expressed in HEK293 cell membranes by gamma counting method
Measurement: Ki = 337 nM (pChEMBL 6.46999979019165)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human D2LR expressed in HEK293 cell membranes by gamma counting method
Measurement: Ki = 1510 nM (pChEMBL 5.820000171661377)
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)cc1OCCCCOc1ccccc1
InChIKey: OGVVVHXXDFPPNX-FEHRVWHQSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B expressed in Sf21 cells using cAMP substrate by scintillation proximity assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 423.51, ALogP 4.97, HBA 5, HBD 1, PSA 88.78, QED 0.54
Compound (SMILES): Cc1ccc2c(c1)CN(C)CC2c1ccc2sccc2c1
InChIKey: KILGJUZHPOSPFN-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN 35,428 from human DAT expressed in HEK293E cells after 1 hr by liquid scintillation counting
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 293.44, ALogP 4.79, HBA 2, HBD 0, PSA 3.24, QED 0.62
Compound (SMILES): COc1ccc2c(c1)CN(C)CC2c1ccc2sccc2c1
InChIKey: DELHGKQNJWIBFE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN 35,428 from human DAT expressed in HEK293E cells after 1 hr by liquid scintillation counting
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 309.43, ALogP 4.49, HBA 3, HBD 0, PSA 12.47, QED 0.69
Compound (SMILES): CN1Cc2cc(O)ccc2C(c2ccc3sccc3c2)C1
InChIKey: ZDZGDSLKDOSHHZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN 35,428 from human DAT expressed in HEK293E cells after 1 hr by liquid scintillation counting
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 295.41, ALogP 4.18, HBA 3, HBD 1, PSA 23.47, QED 0.73
Compound (SMILES): CN1Cc2cc(F)ccc2C(c2ccc3sccc3c2)C1
InChIKey: RQGSUGDPXICJIV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]-RTI-55 from recombinant SERT (unknown origin) expressed in HEK cells by saturation binding analysis
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 297.4, ALogP 4.62, HBA 2, HBD 0, PSA 3.24, QED 0.63
Compound (SMILES): CN1Cc2cc(C#N)ccc2C(c2ccc3sccc3c2)C1
InChIKey: VBHKUWHGDVHSSQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]-RTI-55 from recombinant SERT (unknown origin) expressed in HEK cells by saturation binding analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 304.42, ALogP 4.35, HBA 3, HBD 0, PSA 27.03, QED 0.67
Compound (SMILES): CN1Cc2cc(CN)ccc2C(c2ccc3sccc3c2)C1
InChIKey: REFDLFNZTJITBX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN 35,428 from human DAT expressed in HEK293E cells after 1 hr by liquid scintillation counting
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 308.45, ALogP 3.94, HBA 3, HBD 1, PSA 29.26, QED 0.78
Compound (SMILES): CN(C)Cc1ccc2c(c1)CN(C)CC2c1ccc2sccc2c1
InChIKey: BDLAKWIEWPJWSY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN 35,428 from human DAT expressed in HEK293E cells after 1 hr by liquid scintillation counting
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 336.5, ALogP 4.54, HBA 3, HBD 0, PSA 6.48, QED 0.69
Compound (SMILES): CN1Cc2cc(N3CCOCC3)ccc2[C@@H](c2ccc3sccc3c2)C1
InChIKey: QLQQUDCJVQOCBW-OAQYLSRUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]-RTI-55 from recombinant SERT (unknown origin) expressed in HEK cells by saturation binding analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 364.51, ALogP 4.32, HBA 4, HBD 0, PSA 15.71, QED 0.67
Compound (SMILES): CN1Cc2cc(N3CCOCC3)ccc2C(c2ccc3sccc3c2)C1
InChIKey: QLQQUDCJVQOCBW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]-RTI-55 from recombinant SERT (unknown origin) expressed in HEK cells by saturation binding analysis
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 364.51, ALogP 4.32, HBA 4, HBD 0, PSA 15.71, QED 0.67
Compound (SMILES): CN1Cc2cc(N3CCOCC3)ccc2C(c2ccc3ccsc3c2)C1
InChIKey: RAPYOTFVDQSFNZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN 35,428 from human DAT expressed in HEK293E cells after 1 hr by liquid scintillation counting
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 364.51, ALogP 4.32, HBA 4, HBD 0, PSA 15.71, QED 0.67
Compound (SMILES): CN1Cc2cc(N3CCOCC3)ccc2C(c2cc3ccccc3s2)C1
InChIKey: ZRXUBWRDOKMUIN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]-RTI-55 from recombinant SERT (unknown origin) expressed in HEK cells by saturation binding analysis
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 364.51, ALogP 4.32, HBA 4, HBD 0, PSA 15.71, QED 0.67
Compound (SMILES): CN1Cc2cc(N3CCCCC3)ccc2C(c2cc3ccccc3s2)C1
InChIKey: ULLMROULDBOCOZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN 35,428 from human DAT expressed in HEK293E cells after 1 hr by liquid scintillation counting
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 362.54, ALogP 5.47, HBA 3, HBD 0, PSA 6.48, QED 0.6
Compound (SMILES): CN1Cc2cc(NCCO)ccc2C(c2ccc3sccc3c2)C1
InChIKey: AKCCORFIPGKYKO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]Citolapram from human SERT expressed in HEK293E cells after 1 hr by liquid scintillation counting
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 338.48, ALogP 3.88, HBA 4, HBD 2, PSA 35.5, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)NNS(=O)(=O)c2ccccc2)cc1
InChIKey: RPRQANPMHNCYGO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 41.2 nM (pChEMBL 7.380000114440918)
Descriptors: MW 370.41, ALogP 0.35, HBA 5, HBD 4, PSA 147.46, QED 0.56
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)NNS(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: MTFPIMOQHHYBBV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 82.3 nM (pChEMBL 7.079999923706055)
Descriptors: MW 388.4, ALogP 0.49, HBA 5, HBD 4, PSA 147.46, QED 0.55
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)NNS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: SBFNIWKGJOSMEH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 40.2 nM (pChEMBL 7.400000095367432)
Descriptors: MW 404.86, ALogP 1, HBA 5, HBD 4, PSA 147.46, QED 0.55
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)NNS(=O)(=O)c2ccc(Br)cc2)cc1
InChIKey: GGJUMCWGRMWAST-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 48.9 nM (pChEMBL 7.309999942779541)
Descriptors: MW 449.31, ALogP 1.11, HBA 5, HBD 4, PSA 147.46, QED 0.51
Compound (SMILES): Cc1ccc(S(=O)(=O)NNC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: LHWDKMHEPGNLOH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 47.7 nM (pChEMBL 7.320000171661377)
Descriptors: MW 384.44, ALogP 0.66, HBA 5, HBD 4, PSA 147.46, QED 0.56
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)NNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: ZCAQMQIJBXYWCF-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 nM (pChEMBL 8.220000267028809)
Descriptors: MW 415.41, ALogP 0.26, HBA 7, HBD 4, PSA 190.6, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)NNS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIKey: UZDWRDBTUKXZLE-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 = 71.8 nM (pChEMBL 7.139999866485596)
Descriptors: MW 449.85, ALogP 0.91, HBA 7, HBD 4, PSA 190.6, QED 0.37
Compound (SMILES): COc1ccc(S(=O)(=O)NNC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: XLWRSEWDCQYEBB-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 400.44, ALogP 0.36, HBA 6, HBD 4, PSA 156.69, QED 0.51
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NNC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: SLXISPBWGNJGMA-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 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 427.46, ALogP 0.31, HBA 6, HBD 5, PSA 176.56, QED 0.41
Compound (SMILES): CC(=O)N1CCC(c2nccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1
InChIKey: ZNPDAYJZIRPRFQ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 441.49, ALogP 4.1, HBA 6, HBD 1, PSA 101.07, QED 0.47
Compound (SMILES): N=C(N)NCCCCC(=O)NCC(=O)NC(CC(=O)O)c1cccnc1
InChIKey: CQDWPOURVPAZAM-UHFFFAOYSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at alpha5beta1 integrin receptor (unknown origin) by cell-based ELISA
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 364.41, ALogP -0.52, HBA 5, HBD 6, PSA 170.29, QED 0.17
Compound (SMILES): O=C(N[C@@H](CNC(=O)c1ccc(CN(Cc2nc3ccccc3[nH]2)C(=O)NC2CCCCC2)cc1)C(=O)O)OCc1ccccc1
InChIKey: HIKCELHIZSKMGI-LJAQVGFWSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at alpha5beta1 integrin receptor (unknown origin) by cell-free ELISA
Measurement: IC50 = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 626.71, ALogP 4.72, HBA 6, HBD 5, PSA 165.75, QED 0.15
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@@H](CNc2nc(C)nc(N3CCC(c4ccc5c(n4)NCCC5)CC3)c2C)C(=O)O)cc1
InChIKey: CXHCNOMGODVIKB-VWLOTQADSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at alpha5beta1 integrin receptor (unknown origin) by cell-free ELISA
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 595.73, ALogP 3.08, HBA 10, HBD 4, PSA 158.67, QED 0.27
Compound (SMILES): CC(C)(C)c1cc(Br)cc([C@H](CC(=O)O)NC(=O)CNC(=O)c2cc(O)cc(NC3=NCC(O)CN3)c2)c1
InChIKey: YDHAGPCZRFQPOI-NRFANRHFSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at alphavbeta3 integrin receptor (unknown origin) by cell-based ELISA
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 590.48, ALogP 2.25, HBA 8, HBD 7, PSA 172.38, QED 0.25
Compound (SMILES): O=C(Nc1ccc2cn[nH]c2c1)c1cnc(N2CCOCC2)c(Cl)c1
InChIKey: IIGYXXRHHHAJHJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus-infected insect cells using p-tyraimne substrate
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 357.8, ALogP 2.7, HBA 5, HBD 2, PSA 83.14, QED 0.75
Compound (SMILES): Cn1cc(C(=O)Nc2ccc3[nH]ncc3c2)ccc1=O
InChIKey: GMHJBZASTRHBNV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus-infected insect cells using p-tyraimne substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 268.28, ALogP 1.51, HBA 4, HBD 2, PSA 79.78, QED 0.74
Compound (SMILES): O=C(Nc1ccc2[nH]ncc2c1)c1c(F)cccc1Cl
InChIKey: MNTDTISHGOCURB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus-infected insect cells using p-tyraimne substrate
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 289.7, ALogP 3.61, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): O=C(Nc1ccc2[nH]ncc2c1)c1cccc(Cl)c1Cl
InChIKey: SQQKRJSVRXBKQB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus-infected insect cells using p-tyraimne substrate
Measurement: IC50 = 2590 nM (pChEMBL 5.590000152587891)
Descriptors: MW 306.15, ALogP 4.12, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): O=C(Nc1ccc2[nH]ncc2c1)c1ccc(Cl)c(Cl)c1
InChIKey: BJQHXAMROLGKSV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus-infected insect cells using p-tyraimne substrate
Measurement: IC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 306.15, ALogP 4.12, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)Nc1ccc2[nH]ncc2c1
InChIKey: XULJEZJHASYQSP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus-infected insect cells using p-tyraimne substrate
Measurement: IC50 = 882 nM (pChEMBL 6.050000190734863)
Descriptors: MW 320.18, ALogP 4.05, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc2[nH]ncc2c1
InChIKey: IQCPUPDYBUPHRL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus-infected insect cells using p-tyraimne substrate
Measurement: IC50 = 0.586 nM (pChEMBL 9.229999542236328)
Descriptors: MW 306.15, ALogP 4.12, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): O=C(Nc1ccccc1)c1ccc2[nH]ncc2c1
InChIKey: PAIBVFBAWSNBDY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus-infected insect cells using p-tyraimne substrate
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 237.26, ALogP 2.82, HBA 2, HBD 2, PSA 57.78, QED 0.72
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)c1ccc2[nH]ncc2c1
InChIKey: XXLZLPDHTLLSMN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus-infected insect cells using p-tyraimne substrate
Measurement: IC50 = 2.75 nM (pChEMBL 8.5600004196167)
Descriptors: MW 306.15, ALogP 4.12, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): O=C(Nc1ccc(F)c(Cl)c1)c1ccc2[nH]ncc2c1
InChIKey: IMFUMEKCOMLOPY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus-infected insect cells using p-tyraimne substrate
Measurement: IC50 = 0.679 nM (pChEMBL 9.170000076293945)
Descriptors: MW 289.7, ALogP 3.61, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): O=C(Nc1ccc(Cl)c(F)c1)c1ccc2[nH]ncc2c1
InChIKey: CLGYEVZIDPLGSU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus-infected insect cells using p-tyraimne substrate
Measurement: IC50 = 0.668 nM (pChEMBL 9.180000305175781)
Descriptors: MW 289.7, ALogP 3.61, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): O=C(Nc1ccc(F)c(F)c1)c1ccc2[nH]ncc2c1
InChIKey: SFDOMGAQGMFHNI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus-infected insect cells using p-tyraimne substrate
Measurement: IC50 = 1.59 nM (pChEMBL 8.800000190734863)
Descriptors: MW 273.24, ALogP 3.09, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): COc1ccc(NC(=O)c2ccc3[nH]ncc3c2)cc1OC
InChIKey: VKFHYWJSMXLPSP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus-infected insect cells using p-tyraimne substrate
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 297.31, ALogP 2.83, HBA 4, HBD 2, PSA 76.24, QED 0.78
Compound (SMILES): COc1ccc(NC(=O)c2ccc3[nH]ncc3c2)cc1Cl
InChIKey: CLFVNPBLZVZJOW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus-infected insect cells using p-tyraimne substrate
Measurement: IC50 = 3.42 nM (pChEMBL 8.470000267028809)
Descriptors: MW 301.73, ALogP 3.48, HBA 3, HBD 2, PSA 67.01, QED 0.78
Compound (SMILES): O=C(Nc1ccc(O)c(Cl)c1)c1ccc2[nH]ncc2c1
InChIKey: VNFLUMWXDOMPIE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus-infected insect cells using p-tyraimne substrate
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 287.71, ALogP 3.17, HBA 3, HBD 3, PSA 78.01, QED 0.63
Compound (SMILES): COc1cc(NC(=O)c2ccc3[nH]ncc3c2)ccc1Cl
InChIKey: JQIIVMNCVQAULT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus-infected insect cells using p-tyraimne substrate
Measurement: IC50 = 4.36 nM (pChEMBL 8.359999656677246)
Descriptors: MW 301.73, ALogP 3.48, HBA 3, HBD 2, PSA 67.01, QED 0.78
Compound (SMILES): O=C(Nc1ccc(Cl)c(O)c1)c1ccc2[nH]ncc2c1
InChIKey: HSMCXXGJZHHZDS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus-infected insect cells using p-tyraimne substrate
Measurement: IC50 = 37.5 nM (pChEMBL 7.429999828338623)
Descriptors: MW 287.71, ALogP 3.17, HBA 3, HBD 3, PSA 78.01, QED 0.68
Compound (SMILES): O=C(Nc1cnc(Cl)c(Cl)c1)c1ccc2[nH]ncc2c1
InChIKey: JLABGNSHSHVIHC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus-infected insect cells using p-tyraimne substrate
Measurement: IC50 = 5.42 nM (pChEMBL 8.270000457763672)
Descriptors: MW 307.14, ALogP 3.52, HBA 3, HBD 2, PSA 70.67, QED 0.71
Compound (SMILES): O=C(NCc1ccc(Cl)c(Cl)c1)c1ccc2[nH]ncc2c1
InChIKey: XABWTUMBQBAZFN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus-infected insect cells using p-tyraimne substrate
Measurement: IC50 = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 320.18, ALogP 3.8, HBA 2, HBD 2, PSA 57.78, QED 0.77
Compound (SMILES): Cn1ncc2cc(C(=O)Nc3ccc(Cl)c(Cl)c3)ccc21
InChIKey: OIDIFCINLNNUKU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus-infected insect cells using p-tyraimne substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.18, ALogP 4.13, HBA 3, HBD 1, PSA 46.92, QED 0.77
Compound (SMILES): Cn1cc2cc(C(=O)Nc3ccc(Cl)c(Cl)c3)ccc2n1
InChIKey: IJGQJSMRACUEMU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus-infected insect cells using p-tyraimne substrate
Measurement: IC50 = 1.44 nM (pChEMBL 8.84000015258789)
Descriptors: MW 320.18, ALogP 4.13, HBA 3, HBD 1, PSA 46.92, QED 0.77
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc2cn[nH]c2c1
InChIKey: JBGWXRJIMNUVEN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus-infected insect cells using p-tyraimne substrate
Measurement: IC50 = 67.1 nM (pChEMBL 7.170000076293945)
Descriptors: MW 306.15, ALogP 4.12, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)c1ccc2cn[nH]c2c1
InChIKey: VRMHCKXXAOEGBR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus-infected insect cells using p-tyraimne substrate
Measurement: IC50 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 306.15, ALogP 4.12, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): O=C(Nc1ccc(F)c(Cl)c1)c1ccc2cn[nH]c2c1
InChIKey: OYHKLSRMABLLID-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus-infected insect cells using p-tyraimne substrate
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 289.7, ALogP 3.61, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): O=C(Nc1ccc(Cl)c(F)c1)c1ccc2cn[nH]c2c1
InChIKey: XAELMJIUBWECCB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus-infected insect cells using p-tyraimne substrate
Measurement: IC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 289.7, ALogP 3.61, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): O=C(Nc1ccc(F)c(F)c1)c1ccc2cn[nH]c2c1
InChIKey: AGQYCSRVBMYUHU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus-infected insect cells using p-tyraimne substrate
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 273.24, ALogP 3.09, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): COc1ccc(NC(=O)c2ccc3cn[nH]c3c2)cc1OC
InChIKey: VUENXSBJZQUDSD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus-infected insect cells using p-tyraimne substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 297.31, ALogP 2.83, HBA 4, HBD 2, PSA 76.24, QED 0.78
Compound (SMILES): COc1ccc(NC(=O)c2ccc3cn[nH]c3c2)cc1Cl
InChIKey: UCJPCQKVAITNAE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus-infected insect cells using p-tyraimne substrate
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 301.73, ALogP 3.48, HBA 3, HBD 2, PSA 67.01, QED 0.78
Compound (SMILES): O=C(Nc1ccc(O)c(Cl)c1)c1ccc2cn[nH]c2c1
InChIKey: HGFLNBXSJGKOTN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus-infected insect cells using p-tyraimne substrate
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 287.71, ALogP 3.17, HBA 3, HBD 3, PSA 78.01, QED 0.63
Compound (SMILES): COc1cc(NC(=O)c2ccc3cn[nH]c3c2)ccc1Cl
InChIKey: CNKIZPGDYZQJMG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus-infected insect cells using p-tyraimne substrate
Measurement: IC50 = 2760 nM (pChEMBL 5.559999942779541)
Descriptors: MW 301.73, ALogP 3.48, HBA 3, HBD 2, PSA 67.01, QED 0.78
Compound (SMILES): O=C(Nc1ccc(Cl)c(O)c1)c1ccc2cn[nH]c2c1
InChIKey: BVYDNVRIUDIYAM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of rat recombinant MAO-A expressed in baculovirus-infected insect cells using p-tyraimne substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 287.71, ALogP 3.17, HBA 3, HBD 3, PSA 78.01, QED 0.68
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc2[nH]ccc2c1
InChIKey: JKYNYBKCPRHQEA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of rat recombinant MAO-A expressed in baculovirus-infected insect cells using p-tyraimne substrate
Measurement: IC50 = 6790 nM (pChEMBL 5.170000076293945)
Descriptors: MW 305.16, ALogP 4.73, HBA 1, HBD 2, PSA 44.89, QED 0.71
Compound (SMILES): Cn1ccc2cc(C(=O)Nc3ccc(Cl)c(Cl)c3)ccc21
InChIKey: XHTKCMHMWMUSIE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of rat recombinant MAO-A expressed in baculovirus-infected insect cells using p-tyraimne substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 319.19, ALogP 4.74, HBA 2, HBD 1, PSA 34.03, QED 0.73
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc2nccn2c1
InChIKey: UBAFMEWTIFTGLD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of rat recombinant MAO-A expressed in baculovirus-infected insect cells using p-tyraimne substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 306.15, ALogP 3.89, HBA 3, HBD 1, PSA 46.4, QED 0.78
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc2nncn2c1
InChIKey: VAENCRBATANKOE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of rat recombinant MAO-A expressed in baculovirus-infected insect cells using p-tyraimne substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 307.14, ALogP 3.29, HBA 4, HBD 1, PSA 59.29, QED 0.79
Compound (SMILES): Clc1ccc(/N=C/c2ccc3[nH]ncc3c2)cc1Cl
InChIKey: ODHPFVFFVLSYBF-REZTVBANSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of rat recombinant MAO-A expressed in baculovirus-infected insect cells using p-tyraimne substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 290.15, ALogP 4.62, HBA 2, HBD 1, PSA 41.04, QED 0.69
Compound (SMILES): Cn1ncc2cc(/C=N/c3ccc(Cl)c(Cl)c3)ccc21
InChIKey: DHVDQXWHRNTAOC-QGMBQPNBSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of rat recombinant MAO-A expressed in baculovirus-infected insect cells using p-tyraimne substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 304.18, ALogP 4.63, HBA 3, HBD 0, PSA 30.18, QED 0.63
Compound (SMILES): Cn1c(-c2cccc(NC(=O)C(=O)Nc3ccc(-c4ccsc4)cc3)c2)c(I)c2cc(C(=O)O)c(O)cc21
InChIKey: WILZWITYAQZYKV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P26045
Assay: Inhibition of PTPH1 (unknown origin)
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 637.46, ALogP 6.16, HBA 6, HBD 4, PSA 120.66, QED 0.14
Compound (SMILES): CN1CCC(S(=O)(=O)c2ccc3nc(NC(=O)NC(=O)c4cc(N5CCOCC5)ccc4Cl)sc3c2)CC1
InChIKey: XEOOLDLJXYEALJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Inhibition of alpha4 nAChR (unknown origin)
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 578.12, ALogP 3.62, HBA 9, HBD 2, PSA 120.94, QED 0.47
Compound (SMILES): COc1ccc(-c2c[nH]c3ncc(-c4cccnc4)cc23)cc1OC
InChIKey: KBDHLWBPIOODDP-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT D816V mutant (unknown origin)
Measurement: IC50 = 60.1 nM (pChEMBL 7.21999979019165)
Descriptors: MW 331.38, ALogP 4.31, HBA 4, HBD 1, PSA 60.03, QED 0.61