lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1Cc2cc(OCCCN3CCCCC3)ncc2C(c2ccc(Cl)c(Cl)c2)C1
InChIKey: HFOWUCXCCMJFIB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to rat SERT
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 434.41, ALogP 5.22, HBA 4, HBD 0, PSA 28.6, QED 0.58
Compound (SMILES): N#Cc1c(-c2ccccc2Cl)c2c([nH]c1=O)-c1ccccc1SC2
InChIKey: BZKDRBWTJZBOKF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 kinase
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 350.83, ALogP 4.84, HBA 3, HBD 1, PSA 56.65, QED 0.68
Compound (SMILES): Clc1ccc(C2CNCc3cc(OCCCN4CCCCC4)ncc32)cc1
InChIKey: PSPXVYVVQAMREV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to rat SERT
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 385.94, ALogP 4.22, HBA 4, HBD 1, PSA 37.39, QED 0.76
Compound (SMILES): N#Cc1c(-c2ccc(F)cc2)c2c([nH]c1=O)-c1ccccc1SC2
InChIKey: BJVKUBOMYHLBHT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 kinase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 334.38, ALogP 4.33, HBA 3, HBD 1, PSA 56.65, QED 0.72
Compound (SMILES): CN1Cc2cc(OCCCN3CCCCC3)ncc2C(c2ccc(Cl)cc2)C1
InChIKey: FLZMPXADQFZKGE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to rat SERT
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 399.97, ALogP 4.57, HBA 4, HBD 0, PSA 28.6, QED 0.67
Compound (SMILES): Clc1ccccc1C1CNCc2cc(OCCCN3CCCCC3)ncc21
InChIKey: KIFGUYTXOHEXTE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to rat SERT
Measurement: Ki = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 385.94, ALogP 4.22, HBA 4, HBD 1, PSA 37.39, QED 0.76
Compound (SMILES): CN1Cc2cc(OCCCN3CCCCC3)ncc2C(c2cccc(Cl)c2)C1
InChIKey: GQEPEMYIRJCODM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to rat SERT
Measurement: Ki = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 399.97, ALogP 4.57, HBA 4, HBD 0, PSA 28.6, QED 0.67
Compound (SMILES): Cc1ccc(S(=O)(=O)n2c3ccccc3c3ccc(OCC(=O)O)cc32)cc1
InChIKey: CFUDBEWJWALWEI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-40 formation LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 395.44, ALogP 3.8, HBA 5, HBD 1, PSA 85.6, QED 0.56
Compound (SMILES): O=C(O)COc1ccc2c3ccccc3n(S(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2c1
InChIKey: RRRMRJSUUORMPE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in Amyloid beta-38 formation by LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 517.4, ALogP 5.53, HBA 5, HBD 1, PSA 85.6, QED 0.35
Compound (SMILES): O=C(O)COc1ccc2c3ccccc3n(S(=O)(=O)c3ccc(-c4ccccc4)cc3)c2c1
InChIKey: POMCERGJMULPOH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in Amyloid beta-38 formation by LPECL assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 457.51, ALogP 5.16, HBA 5, HBD 1, PSA 85.6, QED 0.38
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)n2c3ccccc3c3ccc(OCC(=O)O)cc32)c(C(C)C)c1
InChIKey: HIBABEJMUKTQOY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in Amyloid beta-38 formation by LPECL assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 507.65, ALogP 6.87, HBA 5, HBD 1, PSA 85.6, QED 0.28
Compound (SMILES): N#Cc1c(-c2ccncc2)c2c([nH]c1=O)-c1ccccc1CC2
InChIKey: FBKDBPHOQQNTOQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 kinase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 299.33, ALogP 3.07, HBA 3, HBD 1, PSA 69.54, QED 0.75
Compound (SMILES): CCOC(=O)C1=C2C(=O)Oc3ccccc3C2N(C)C(=O)C1
InChIKey: YQUCNCKNGPDWCY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 kinase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 301.3, ALogP 1.37, HBA 5, HBD 0, PSA 72.91, QED 0.61
Compound (SMILES): CCCc1ccc(S(=O)(=O)n2c3ccccc3c3ccc(OCC(=O)O)cc32)cc1
InChIKey: RBBNVYWJKJXKAJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-40 formation LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 423.49, ALogP 4.45, HBA 5, HBD 1, PSA 85.6, QED 0.47
Compound (SMILES): CCCCCCCCc1ccc(S(=O)(=O)n2c3ccccc3c3ccc(OCC(=O)O)cc32)cc1
InChIKey: VALVUQVVKIETHX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-40 formation LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 493.63, ALogP 6.4, HBA 5, HBD 1, PSA 85.6, QED 0.23
Compound (SMILES): O=C(O)COc1ccc2c3ccccc3n(S(=O)(=O)c3ccc(Cl)cc3)c2c1
InChIKey: HAWPNNNMKONTBI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in Amyloid beta-38 formation by LPECL assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 415.85, ALogP 4.15, HBA 5, HBD 1, PSA 85.6, QED 0.53
Compound (SMILES): O=C(O)COc1ccc2c3ccccc3n(S(=O)(=O)c3cc(F)cc(F)c3)c2c1
InChIKey: OGQZMLOPDSCEAL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in Amyloid beta-38 formation by LPECL assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 417.39, ALogP 3.77, HBA 5, HBD 1, PSA 85.6, QED 0.53
Compound (SMILES): O=C(O)COc1ccc2c3ccccc3n(S(=O)(=O)c3ccccc3Br)c2c1
InChIKey: LGKHXEPZJVGRCP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in Amyloid beta-38 formation by LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 460.31, ALogP 4.26, HBA 5, HBD 1, PSA 85.6, QED 0.48
Compound (SMILES): O=C(O)COc1ccc2c3ccccc3n(S(=O)(=O)c3cccc([N+](=O)[O-])c3)c2c1
InChIKey: UWDXUXSHFXKFMW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in Amyloid beta-38 formation by LPECL assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 426.41, ALogP 3.4, HBA 7, HBD 1, PSA 128.74, QED 0.37
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OCC(=O)O)cc21
InChIKey: LVYIDHZDGXAAGB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in Amyloid beta-38 formation by LPECL assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 353.46, ALogP 5.62, HBA 3, HBD 1, PSA 51.46, QED 0.48
Compound (SMILES): CCCCCCCCCn1c2ccccc2c2ccc(OCC(=O)O)cc21
InChIKey: NRQVCAPJPIGXGU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in Amyloid beta-38 formation by LPECL assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 367.49, ALogP 6.01, HBA 3, HBD 1, PSA 51.46, QED 0.42
Compound (SMILES): CCCCCCCCCCn1c2ccccc2c2ccc(OCC(=O)O)cc21
InChIKey: RMTDSWBVIRVIRY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-40 formation LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 381.52, ALogP 6.4, HBA 3, HBD 1, PSA 51.46, QED 0.37
Compound (SMILES): O=C(O)COc1ccc2c(c1)[nH]c1ccccc12
InChIKey: DBTXBCCOKOKVMR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in Amyloid beta-38 formation by LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 241.25, ALogP 2.78, HBA 2, HBD 2, PSA 62.32, QED 0.74
Compound (SMILES): CN1Cc2cc(OCCCN3CCCCC3)ncc2C(c2ccc(Cl)c(F)c2)C1
InChIKey: PJDNBOOJSSZQPJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to rat SERT
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 417.96, ALogP 4.71, HBA 4, HBD 0, PSA 28.6, QED 0.64
Compound (SMILES): COc1cc(O)cc(/C=C2\SC(=S)NC2=O)c1
InChIKey: LSVTZBNOOSOZLV-WTKPLQERSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) assessed as decrease in fluorescence intensity using phosphorylated substrate
Measurement: IC50 = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 267.33, ALogP 1.89, HBA 5, HBD 2, PSA 58.56, QED 0.63
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc2c(c1)N(Cc1ccccc1)C(=O)CO2
InChIKey: KTQTXGKMUFUSOE-SXGWCWSVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) assessed as decrease in fluorescence intensity using phosphorylated substrate
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 382.47, ALogP 3.1, HBA 5, HBD 1, PSA 58.64, QED 0.65
Compound (SMILES): COc1cccc(C2CN(C)Cc3cc(OCCCN4CCCCC4)ncc32)c1
InChIKey: FINNTOGAVZWNGL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to rat SERT
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 395.55, ALogP 3.92, HBA 5, HBD 0, PSA 37.83, QED 0.66
Compound (SMILES): COc1ccc(C2CNCc3cc(OCCCN4CCCCC4)ncc32)cc1
InChIKey: OQGUTEKSOMCPOG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to rat SERT
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 381.52, ALogP 3.58, HBA 5, HBD 1, PSA 46.62, QED 0.74
Compound (SMILES): CC(C)(Oc1ccc(F)cc1Cl)C(=O)N[C@H]1C2CC3CC1C[C@](S(C)(=O)=O)(C3)C2
InChIKey: ULLPKOZNMAWTIP-RXAJHBGNSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human HSD1 assessed as interconversion of cortisone to cortisol
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 443.97, ALogP 3.74, HBA 4, HBD 1, PSA 72.47, QED 0.75
Compound (SMILES): Cc1ccc(CN2C(=O)COc3ccc(/C=C4\SC(=S)NC4=O)cc32)cc1
InChIKey: HOIXYULKWJTYHJ-MFOYZWKCSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) assessed as decrease in fluorescence intensity using phosphorylated substrate
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 396.49, ALogP 3.41, HBA 5, HBD 1, PSA 58.64, QED 0.64
Compound (SMILES): CCS(=O)(=O)[C@]12CC3CC(C1)[C@@H](NC(=O)C(C)(C)Oc1ccc(F)cc1Cl)C(C3)C2
InChIKey: BPIBIOIIJZPFME-TXBRZDKCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human HSD1 assessed as interconversion of cortisone to cortisol
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 458, ALogP 4.13, HBA 4, HBD 1, PSA 72.47, QED 0.7
Compound (SMILES): CC(C)(C)c1ccc(CN2C(=O)COc3ccc(/C=C4\SC(=S)NC4=O)cc32)cc1
InChIKey: HAXIBPHPLDMQQK-ODLFYWEKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) assessed as decrease in fluorescence intensity using phosphorylated substrate
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 438.57, ALogP 4.4, HBA 5, HBD 1, PSA 58.64, QED 0.57
Compound (SMILES): CC(C)(Oc1ccc(F)cc1Cl)C(=O)N[C@H]1C2CC3CC1C[C@](S(=O)(=O)CC(N)=O)(C3)C2
InChIKey: PEERJNNYPXHLDJ-JPWRKOPWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human HSD1 assessed as interconversion of cortisone to cortisol
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 486.99, ALogP 2.6, HBA 5, HBD 2, PSA 115.56, QED 0.61
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)CO2
InChIKey: YRVMFJOMJPNPQU-PXNMLYILSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) assessed as decrease in fluorescence intensity using phosphorylated substrate
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 416.91, ALogP 3.75, HBA 5, HBD 1, PSA 58.64, QED 0.61
Compound (SMILES): CN1Cc2cc(OCCCN3CCCCC3)ncc2C(c2ccc(F)cc2)C1
InChIKey: LWZLGSJIXYLYMG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to rat SERT
Measurement: Ki = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 383.51, ALogP 4.05, HBA 4, HBD 0, PSA 28.6, QED 0.7
Compound (SMILES): N#Cc1ccc(CN2C(=O)COc3ccc(/C=C4\SC(=S)NC4=O)cc32)cc1
InChIKey: NGMZGAYDAAMLIH-IUXPMGMMSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma assessed as inhibition of 32P-PIP3 formation
Measurement: IC50 = 36.1 nM (pChEMBL 7.440000057220459)
Descriptors: MW 407.48, ALogP 2.97, HBA 6, HBD 1, PSA 82.43, QED 0.62
Compound (SMILES): CC(C)(Oc1ccc(F)cc1Cl)C(=O)N[C@H]1C2CC3CC1C[C@](S(=O)(=O)CCCN1CCOCC1)(C3)C2
InChIKey: HVKZAAMCWANHEW-GIHQTTFSSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human HSD1 assessed as interconversion of cortisone to cortisol
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 557.13, ALogP 3.84, HBA 6, HBD 1, PSA 84.94, QED 0.5
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc2c(c1)N(Cc1ccc(C(F)(F)F)cc1)C(=O)CO2
InChIKey: XSPWCGUXWMKJFR-PXNMLYILSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) assessed as decrease in fluorescence intensity using phosphorylated substrate
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 450.46, ALogP 4.12, HBA 5, HBD 1, PSA 58.64, QED 0.56
Compound (SMILES): CC(C)(Oc1ccccc1Cl)C(=O)N[C@H]1C2CC3CC1C[C@](S(C)(=O)=O)(C3)C2
InChIKey: BOJWTWDRXNJANH-YLGPJNIESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human HSD1 assessed as interconversion of cortisone to cortisol
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 425.98, ALogP 3.61, HBA 4, HBD 1, PSA 72.47, QED 0.78
Compound (SMILES): CC(C)(Oc1cccc(Cl)c1)C(=O)N[C@H]1C2CC3CC1C[C@](S(C)(=O)=O)(C3)C2
InChIKey: ALYTWLIPCNGVIJ-YLGPJNIESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human HSD1 assessed as interconversion of cortisone to cortisol
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 425.98, ALogP 3.61, HBA 4, HBD 1, PSA 72.47, QED 0.78
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2CC3CC1C[C@](S(C)(=O)=O)(C3)C2
InChIKey: RSHUECPBXOMFTQ-YLGPJNIESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human HSD1 assessed as interconversion of cortisone to cortisol
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 425.98, ALogP 3.61, HBA 4, HBD 1, PSA 72.47, QED 0.78
Compound (SMILES): CC(C)(Oc1ccccc1C(F)(F)F)C(=O)N[C@H]1C2CC3CC1C[C@](S(C)(=O)=O)(C3)C2
InChIKey: HFZMOPIOWUPSSE-YLGPJNIESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human HSD1 assessed as interconversion of cortisone to cortisol
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 459.53, ALogP 3.97, HBA 4, HBD 1, PSA 72.47, QED 0.72
Compound (SMILES): Cc1cccc(CN2C(=O)COc3ccc(/C=C4\SC(=S)NC4=O)cc32)c1
InChIKey: AOZDBSCGMALDFO-MFOYZWKCSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) assessed as decrease in fluorescence intensity using phosphorylated substrate
Measurement: IC50 = 184.5 nM (pChEMBL 6.730000019073486)
Descriptors: MW 396.49, ALogP 3.41, HBA 5, HBD 1, PSA 58.64, QED 0.64
Compound (SMILES): Cc1ccc(CN2C(=O)COc3ccc(/C=C4\SC(=S)NC4=O)cc32)cc1C
InChIKey: JVLDBKWTUJEHJG-NVMNQCDNSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) assessed as decrease in fluorescence intensity using phosphorylated substrate
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 410.52, ALogP 3.72, HBA 5, HBD 1, PSA 58.64, QED 0.62
Compound (SMILES): COc1cc(F)ccc1OC(C)(C)C(=O)N[C@H]1C2CC3CC1C[C@](S(C)(=O)=O)(C3)C2
InChIKey: OXJFVFXQQOZVHD-TXBRZDKCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human HSD1 assessed as interconversion of cortisone to cortisol
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 439.55, ALogP 3.1, HBA 5, HBD 1, PSA 81.7, QED 0.74
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc2c(c1)N(CCc1ccccc1)C(=O)CO2
InChIKey: UEJKWDBDXKUUFQ-BOPFTXTBSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) assessed as decrease in fluorescence intensity using phosphorylated substrate
Measurement: IC50 = 103.4 nM (pChEMBL 6.989999771118164)
Descriptors: MW 396.49, ALogP 3.14, HBA 5, HBD 1, PSA 58.64, QED 0.64
Compound (SMILES): Cc1cc(C)cc(CCN2C(=O)COc3ccc(/C=C4\SC(=S)NC4=O)cc32)c1
InChIKey: JEHCYNLYIHOPCJ-ODLFYWEKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) assessed as decrease in fluorescence intensity using phosphorylated substrate
Measurement: IC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 424.55, ALogP 3.76, HBA 5, HBD 1, PSA 58.64, QED 0.6
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1F)C(=O)N[C@H]1C2CC3CC1C[C@](S(C)(=O)=O)(C3)C2
InChIKey: AGGRAAZXMDOZHP-RXAJHBGNSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human HSD1 assessed as interconversion of cortisone to cortisol
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 443.97, ALogP 3.74, HBA 4, HBD 1, PSA 72.47, QED 0.75
Compound (SMILES): COc1cc(CCN2C(=O)COc3ccc(/C=C4\SC(=S)NC4=O)cc32)cc(OC)c1
InChIKey: ITBGVLAHZWSQFP-GRSHGNNSSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) assessed as decrease in fluorescence intensity using phosphorylated substrate
Measurement: IC50 = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 456.55, ALogP 3.16, HBA 7, HBD 1, PSA 77.1, QED 0.53
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc2c(c1)N(CCc1ccc(Cl)cc1)C(=O)CO2
InChIKey: KIJKAPANAPPVBR-YVLHZVERSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) assessed as decrease in fluorescence intensity using phosphorylated substrate
Measurement: IC50 = 20.1 nM (pChEMBL 7.699999809265137)
Descriptors: MW 430.94, ALogP 3.8, HBA 5, HBD 1, PSA 58.64, QED 0.59
Compound (SMILES): CC(C)(Oc1ccccc1)C(=O)N[C@H]1C2CC3CC1C[C@](S(N)(=O)=O)(C3)C2
InChIKey: RJFGXRMIXRFUOJ-UMTQXKRCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human HSD1 assessed as interconversion of cortisone to cortisol
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 392.52, ALogP 2.2, HBA 4, HBD 2, PSA 98.49, QED 0.8
Compound (SMILES): COc1ccc(CCN2C(=O)COc3ccc(/C=C4\SC(=S)NC4=O)cc32)cc1
InChIKey: NWAQEMKFNBRNFN-WQRHYEAKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma assessed as inhibition of 32P-PIP3 formation
Measurement: IC50 = 6.57 nM (pChEMBL 8.180000305175781)
Descriptors: MW 426.52, ALogP 3.15, HBA 6, HBD 1, PSA 67.87, QED 0.59
Compound (SMILES): CC(C)(Oc1ccccc1Cl)C(=O)N[C@H]1C2CC3CC1C[C@](S(N)(=O)=O)(C3)C2
InChIKey: IKXWOMITWYKYSN-OQZFIPPTSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human HSD1 assessed as interconversion of cortisone to cortisol
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 426.97, ALogP 2.85, HBA 4, HBD 2, PSA 98.49, QED 0.76
Compound (SMILES): Cc1ccc(CCN2C(=O)COc3ccc(/C=C4\SC(=S)NC4=O)cc32)cc1
InChIKey: WBKNJNSJKXANLP-WQRHYEAKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) assessed as decrease in fluorescence intensity using phosphorylated substrate
Measurement: IC50 = 37.3 nM (pChEMBL 7.429999828338623)
Descriptors: MW 410.52, ALogP 3.45, HBA 5, HBD 1, PSA 58.64, QED 0.62
Compound (SMILES): CC(C)(Oc1cccc(Cl)c1)C(=O)N[C@H]1C2CC3CC1C[C@](S(N)(=O)=O)(C3)C2
InChIKey: ZZXWSNKEDMSRRS-OQZFIPPTSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human HSD1 assessed as interconversion of cortisone to cortisol
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 426.97, ALogP 2.85, HBA 4, HBD 2, PSA 98.49, QED 0.76
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc2c(c1)N(CCc1ccc(Br)cc1)C(=O)CO2
InChIKey: WTAJFCWEMDZSLI-YVLHZVERSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) assessed as decrease in fluorescence intensity using phosphorylated substrate
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 475.39, ALogP 3.91, HBA 5, HBD 1, PSA 58.64, QED 0.54
Compound (SMILES): CNS(=O)(=O)[C@]12CC3CC(C1)[C@@H](NC(=O)C(C)(C)Oc1ccc(Cl)cc1)C(C3)C2
InChIKey: LAWOOLSGJUVOSC-YLGPJNIESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human HSD1 assessed as interconversion of cortisone to cortisol
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 440.99, ALogP 3.11, HBA 4, HBD 2, PSA 84.5, QED 0.71
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc2c(c1)N(CCc1cccc(Cl)c1)C(=O)CO2
InChIKey: FYUPPUJTABBBOV-YVLHZVERSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) assessed as decrease in fluorescence intensity using phosphorylated substrate
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 430.94, ALogP 3.8, HBA 5, HBD 1, PSA 58.64, QED 0.59
Compound (SMILES): CN(C)S(=O)(=O)[C@]12CC3CC(C1)[C@@H](NC(=O)C(C)(C)Oc1ccc(Cl)cc1)C(C3)C2
InChIKey: VJHGNFUYSRHHAB-IDNYSXLCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human HSD1 assessed as interconversion of cortisone to cortisol
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 455.02, ALogP 3.45, HBA 4, HBD 1, PSA 75.71, QED 0.71
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc2c(c1)N(CCc1ccc(Cl)c(Cl)c1)C(=O)CO2
InChIKey: KXQCDTUADRYVRS-MFOYZWKCSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) assessed as decrease in fluorescence intensity using phosphorylated substrate
Measurement: IC50 = 18.4 nM (pChEMBL 7.739999771118164)
Descriptors: MW 465.38, ALogP 4.45, HBA 5, HBD 1, PSA 58.64, QED 0.53
Compound (SMILES): CC(C)(C)c1ccc(CCN2C(=O)COc3ccc(/C=C4\SC(=S)NC4=O)cc32)cc1
InChIKey: LSTPILCEEFKKAM-MOSHPQCFSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) assessed as decrease in fluorescence intensity using phosphorylated substrate
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 452.6, ALogP 4.44, HBA 5, HBD 1, PSA 58.64, QED 0.55
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc2c(c1)N(CCc1ccc(C(F)(F)F)cc1)C(=O)CO2
InChIKey: YUQBXATVVVPFPH-YVLHZVERSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) assessed as decrease in fluorescence intensity using phosphorylated substrate
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 464.49, ALogP 4.16, HBA 5, HBD 1, PSA 58.64, QED 0.54
Compound (SMILES): CC(=O)NS(=O)(=O)[C@]12CC3CC(C1)[C@@H](NC(=O)C(C)(C)Oc1ccc(Cl)cc1)C(C3)C2
InChIKey: QPXZHAPJUUJCHB-IDNYSXLCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human HSD1 assessed as interconversion of cortisone to cortisol
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 469, ALogP 3.03, HBA 5, HBD 2, PSA 101.57, QED 0.67
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc2c(c1)N(CCc1ccc(Cl)cc1Cl)C(=O)CO2
InChIKey: KEVAKISGKYXASI-IUXPMGMMSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) assessed as decrease in fluorescence intensity using phosphorylated substrate
Measurement: IC50 = 18.1 nM (pChEMBL 7.739999771118164)
Descriptors: MW 465.38, ALogP 4.45, HBA 5, HBD 1, PSA 58.64, QED 0.53
Compound (SMILES): CC(C)(C(=O)N[C@H]1C2CC3CC1C[C@](S(N)(=O)=O)(C3)C2)c1ccccc1
InChIKey: NNKZNDAYDMLMIA-UMTQXKRCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human HSD1 assessed as interconversion of cortisone to cortisol
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 376.52, ALogP 2.32, HBA 3, HBD 2, PSA 89.26, QED 0.84
Compound (SMILES): Cc1cccc(CCN2C(=O)COc3ccc(/C=C4\SC(=S)NC4=O)cc32)c1
InChIKey: VNHMVUOZUOIGQC-WQRHYEAKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma assessed as inhibition of 32P-PIP3 formation
Measurement: IC50 = 4.96 nM (pChEMBL 8.300000190734863)
Descriptors: MW 410.52, ALogP 3.45, HBA 5, HBD 1, PSA 58.64, QED 0.62
Compound (SMILES): CC(C)(Oc1ccccc1OC(F)(F)F)C(=O)N[C@H]1C2CC3CC1C[C@](S(N)(=O)=O)(C3)C2
InChIKey: KBPAWKAPWANKIO-OQZFIPPTSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human HSD1 assessed as interconversion of cortisone to cortisol
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 476.52, ALogP 3.09, HBA 5, HBD 2, PSA 107.72, QED 0.66
Compound (SMILES): COc1cccc(CCN2C(=O)COc3ccc(/C=C4\SC(=S)NC4=O)cc32)c1
InChIKey: UTIVWGUNTRBKGY-WQRHYEAKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) assessed as decrease in fluorescence intensity using phosphorylated substrate
Measurement: IC50 = 11.22 nM (pChEMBL 7.949999809265137)
Descriptors: MW 426.52, ALogP 3.15, HBA 6, HBD 1, PSA 67.87, QED 0.59
Compound (SMILES): CC(C)(Oc1ccc(F)cc1Cl)C(=O)N[C@H]1C2CC3CC1C[C@](S(N)(=O)=O)(C3)C2
InChIKey: SKQLNVOBAKAAKC-LURQHNEFSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human HSD1 assessed as interconversion of cortisone to cortisol
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 444.96, ALogP 2.99, HBA 4, HBD 2, PSA 98.49, QED 0.73
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc2c(c1)N(CCc1ccc(F)c(F)c1)C(=O)CO2
InChIKey: XJSCSMXPTMZIKX-MFOYZWKCSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma assessed as inhibition of 32P-PIP3 formation
Measurement: IC50 = 4.84 nM (pChEMBL 8.3100004196167)
Descriptors: MW 432.47, ALogP 3.42, HBA 5, HBD 1, PSA 58.64, QED 0.59
Compound (SMILES): CC(C)(Oc1c(Cl)cc(F)cc1Cl)C(=O)N[C@H]1C2CC3CC1C[C@](S(N)(=O)=O)(C3)C2
InChIKey: VUGLQUSKDGVICM-LBZAOVANSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human HSD1 assessed as interconversion of cortisone to cortisol
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 479.4, ALogP 3.64, HBA 4, HBD 2, PSA 98.49, QED 0.67
Compound (SMILES): CN1Cc2cc(OCCCN3CCCCC3)ncc2C(c2ccccc2)C1
InChIKey: PLWLFZZWHZBABG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to rat SERT
Measurement: Ki = 569 nM (pChEMBL 6.25)
Descriptors: MW 365.52, ALogP 3.91, HBA 4, HBD 0, PSA 28.6, QED 0.73
Compound (SMILES): c1ccc(C2CNCc3cc(OCCCN4CCCCC4)ncc32)cc1
InChIKey: UFTSHWLSGKIRED-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to rat SERT
Measurement: Ki = 1667 nM (pChEMBL 5.78000020980835)
Descriptors: MW 351.49, ALogP 3.57, HBA 4, HBD 1, PSA 37.39, QED 0.81
Compound (SMILES): CN1Cc2cc(OCCCN3CCCCC3)ncc2C(c2ccccc2F)C1
InChIKey: NSQUWNMLCJNORP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to rat SERT
Measurement: Ki = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 383.51, ALogP 4.05, HBA 4, HBD 0, PSA 28.6, QED 0.7
Compound (SMILES): CCN(CC)CCCOc1cc2c(cn1)C(c1ccc(Cl)c(Cl)c1)CNC2
InChIKey: JQKPNPNQXMEIDL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to rat SERT
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 408.37, ALogP 4.73, HBA 4, HBD 1, PSA 37.39, QED 0.64
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2CC3CC1C[C@](S(N)(=O)=O)(C3)C2
InChIKey: MEKFEFJATTVXSH-OQZFIPPTSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human HSD1 assessed as interconversion of cortisone to cortisol
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 426.97, ALogP 2.85, HBA 4, HBD 2, PSA 98.49, QED 0.76
Compound (SMILES): CCN(CC)CCCOc1cc2c(cn1)C(c1ccc(OC)cc1)CNC2
InChIKey: SPBSCPKJFSEOAQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to rat SERT
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 369.51, ALogP 3.44, HBA 5, HBD 1, PSA 46.62, QED 0.69
Compound (SMILES): CCN(CC)CCCOc1cc2c(cn1)C(c1ccc(OC)cc1)CN(C)C2
InChIKey: ALZTYVXVRZIERJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to rat SERT
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 383.54, ALogP 3.78, HBA 5, HBD 0, PSA 37.83, QED 0.62
Compound (SMILES): CCN(CC)CCCOc1cc2c(cn1)C(c1ccccc1)CN(C)C2
InChIKey: MVPLENCWDAZKFW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to rat SERT
Measurement: Ki = 583 nM (pChEMBL 6.230000019073486)
Descriptors: MW 353.51, ALogP 3.77, HBA 4, HBD 0, PSA 28.6, QED 0.68
Compound (SMILES): COc1ccc(C2CNCc3cc(OCCCN4CCOCC4)ncc32)cc1
InChIKey: INWLSQYDDFJBQN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to rat SERT
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 383.49, ALogP 2.43, HBA 6, HBD 1, PSA 55.85, QED 0.74
Compound (SMILES): C[C@H](c1ccc(F)cc1CCCC(=O)O)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: IZAOBRWCUGOKNH-OAHLLOKOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Displacement of [3H]L685458 from gamma-secretase in human THP1 cells
Measurement: IC50 = 25600 nM (pChEMBL 4.590000152587891)
Descriptors: MW 511.95, ALogP 6.12, HBA 3, HBD 1, PSA 74.68, QED 0.38
Compound (SMILES): COc1ccc(C2CN(C)Cc3cc(OCCCN4CCOCC4)ncc32)cc1
InChIKey: XTZKOGDXCXHQKA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to rat SERT
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 397.52, ALogP 2.77, HBA 6, HBD 0, PSA 47.06, QED 0.67
Compound (SMILES): c1ccc(C2CNCc3cc(OCCCN4CCOCC4)ncc32)cc1
InChIKey: XEZZJFIWRQIMPS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to rat SERT
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 353.47, ALogP 2.42, HBA 5, HBD 1, PSA 46.62, QED 0.81
Compound (SMILES): CC(C)N1CCC(COc2cc3c(cn2)C(c2ccc(Cl)c(Cl)c2)CNC3)CC1
InChIKey: CQWSBUJEGUSBFA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to rat SERT
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 434.41, ALogP 5.12, HBA 4, HBD 1, PSA 37.39, QED 0.71
Compound (SMILES): CC(C)N1CCC(COc2cc3c(cn2)C(c2ccc(Cl)c(Cl)c2)CN(C)C3)CC1
InChIKey: HRDUUEDPDCVSJF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to rat SERT
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 448.44, ALogP 5.46, HBA 4, HBD 0, PSA 28.6, QED 0.61
Compound (SMILES): COc1ccc(C2CNCc3cc(OCC4CCN(C(C)C)CC4)ncc32)cc1
InChIKey: CKIBSEDGQQBNJP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to rat SERT
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 395.55, ALogP 3.82, HBA 5, HBD 1, PSA 46.62, QED 0.81
Compound (SMILES): COc1ccc(C2CN(C)Cc3cc(OCC4CCN(C(C)C)CC4)ncc32)cc1
InChIKey: OLQOHRMMVIEWDK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to rat SERT
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 409.57, ALogP 4.17, HBA 5, HBD 0, PSA 37.83, QED 0.72
Compound (SMILES): COC1=C[C@@H]2[C@@H]3Cc4ccc(OC)c(O)c4[C@]2(CCN3C)CC1=O
InChIKey: INYYVPJSBIVGPH-QHRIQVFBSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 329.4, ALogP 2.02, HBA 5, HBD 1, PSA 59, QED 0.9
Compound (SMILES): CC(C)S(=O)(=O)n1cc(CCN(C)C)c2ccccc21
InChIKey: USRXVCUGGCZZCO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H] LSD from human 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 294.42, ALogP 2.33, HBA 4, HBD 0, PSA 42.31, QED 0.85
Compound (SMILES): CCCS(=O)(=O)n1cc(CCN(C)C)c2ccccc21
InChIKey: CGKILAXPMDJZSS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H] LSD from human 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 294.42, ALogP 2.33, HBA 4, HBD 0, PSA 42.31, QED 0.82
Compound (SMILES): O=C1Nc2ccccc2C1(c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: SJDACOMXKWHBOW-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 317.34, ALogP 3.38, HBA 3, HBD 3, PSA 69.56, QED 0.68
Compound (SMILES): CCCCS(=O)(=O)n1cc(CCN(C)C)c2ccccc21
InChIKey: DTKSDPDNLXRNSS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H] LSD from human 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 308.45, ALogP 2.72, HBA 4, HBD 0, PSA 42.31, QED 0.79
Compound (SMILES): CCCCCS(=O)(=O)n1cc(CCN(C)C)c2ccccc21
InChIKey: NFUYADMFKRJRMJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H] LSD from human 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 322.47, ALogP 3.11, HBA 4, HBD 0, PSA 42.31, QED 0.7
Compound (SMILES): CCCCCCCCS(=O)(=O)n1cc(CCN(C)C)c2ccccc21
InChIKey: JSKUKLAGWSMANW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H] LSD from human 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 364.56, ALogP 4.28, HBA 4, HBD 0, PSA 42.31, QED 0.56
Compound (SMILES): CN(C)CCc1cn(S(=O)(=O)C2CCCCC2)c2ccccc12
InChIKey: DTKVNMBPDFYOHI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H] LSD from human 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 334.49, ALogP 3.26, HBA 4, HBD 0, PSA 42.31, QED 0.84
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cc(CCN(C)C)c3ccccc32)cc1
InChIKey: RJGTUGOGNODPPC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H] LSD from human 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 342.46, ALogP 3.29, HBA 4, HBD 0, PSA 42.31, QED 0.71
Compound (SMILES): COc1ccc(S(=O)(=O)n2cc(CCN(C)C)c3ccccc32)cc1
InChIKey: RWVDFDWHHRWZQF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H] LSD from human 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 358.46, ALogP 2.99, HBA 5, HBD 0, PSA 51.54, QED 0.68
Compound (SMILES): CN(C)CCc1cn(S(=O)(=O)c2ccc(C(F)(F)F)cc2)c2ccccc12
InChIKey: PILGJCGURQEIFR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H] LSD from human 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 396.43, ALogP 4, HBA 4, HBD 0, PSA 42.31, QED 0.65
Compound (SMILES): CN(C)CCc1cn(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc12
InChIKey: IHKBLWSLQOSEAB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H] LSD from human 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 362.88, ALogP 3.64, HBA 4, HBD 0, PSA 42.31, QED 0.7
Compound (SMILES): Cc1ccc(Cn2cc(CCN(C)C)c3ccccc32)cc1
InChIKey: LBHHISYHYSBGNT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H] LSD from human 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 292.43, ALogP 4.1, HBA 2, HBD 0, PSA 8.17, QED 0.69
Compound (SMILES): COc1ccc(Cn2cc(CCN(C)C)c3ccccc32)cc1
InChIKey: YVYWAPLUYKTRIU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H] LSD from human 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 308.42, ALogP 3.8, HBA 3, HBD 0, PSA 17.4, QED 0.69
Compound (SMILES): CN(C)CCc1cn(Cc2ccc(N)cc2)c2ccccc12
InChIKey: UHGXXHUSBPEPMM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H] LSD from human 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 293.41, ALogP 3.38, HBA 3, HBD 1, PSA 34.19, QED 0.73
Compound (SMILES): CN(C)CCc1cn(Cc2ccc(C(F)(F)F)cc2)c2ccccc12
InChIKey: XWPMZUIJFHMQAM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H] LSD from human 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 445 nM (pChEMBL 6.349999904632568)
Descriptors: MW 346.4, ALogP 4.81, HBA 2, HBD 0, PSA 8.17, QED 0.64
Compound (SMILES): CN(C)CCc1cn(Cc2ccc(Cl)cc2)c2ccccc12
InChIKey: JLAQXLWOQPUZAY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H] LSD from human 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 312.84, ALogP 4.45, HBA 2, HBD 0, PSA 8.17, QED 0.68
Compound (SMILES): Nc1ccc(Cn2ccc3ccccc32)cc1
InChIKey: CRNJIXJRSKNGTP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H] LSD from human 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 222.29, ALogP 3.27, HBA 2, HBD 1, PSA 30.95, QED 0.66
Compound (SMILES): O=C(NC1CCN(Cc2ccc(OCCN3CCOCC3)c(F)c2)CC1)c1cc(=O)c2ccc(F)cc2o1
InChIKey: CRHMTDYCSHOAOU-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHR1 expressed in IMR32 cells
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 527.57, ALogP 3.18, HBA 7, HBD 1, PSA 84.25, QED 0.48
Compound (SMILES): CN(C)CC1CCCc2c1c1ccccc1n2S(=O)(=O)c1ccccc1
InChIKey: DQNHIVUXRKJJAZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H] LSD from human 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 368.5, ALogP 3.86, HBA 4, HBD 0, PSA 42.31, QED 0.7
Compound (SMILES): O=C(NC1CCN(Cc2ccc(OCCN3CCCC3)c(F)c2)CC1)c1cc(=O)c2ccc(F)cc2o1
InChIKey: HLZNAQVCWPQRSV-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHR1 expressed in IMR32 cells
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 511.57, ALogP 3.94, HBA 6, HBD 1, PSA 75.02, QED 0.49
Compound (SMILES): CN(C)CCCOc1ccc(CN2CCC(NC(=O)c3cc(=O)c4ccc(F)cc4o3)CC2)cc1F
InChIKey: CNUSBABIJFXEFH-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHR1 expressed in IMR32 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 499.56, ALogP 3.8, HBA 6, HBD 1, PSA 75.02, QED 0.45
Compound (SMILES): O=C(NC1CCN(Cc2ccc(OCCCN3CCCCC3)c(F)c2)CC1)c1cc(=O)c2ccc(F)cc2o1
InChIKey: CUGSGWYMBUMSOM-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHR1 expressed in IMR32 cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 539.62, ALogP 4.72, HBA 6, HBD 1, PSA 75.02, QED 0.4
Compound (SMILES): COC(C)(C)CCOc1ccc(CN2CCC(NC(=O)c3cc(=O)c4ccc(F)cc4o3)CC2)cc1
InChIKey: IEDLKCWENXRGTD-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHR1 expressed in IMR32 cells
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 496.58, ALogP 4.52, HBA 6, HBD 1, PSA 81.01, QED 0.47
Compound (SMILES): O=C(NC1CCN(Cc2ccc(OCC(F)(F)F)c(F)c2)CC1)c1cc(=O)c2ccc(F)cc2o1
InChIKey: OWIABVFDMTYMSY-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHR1 expressed in IMR32 cells
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 496.43, ALogP 4.41, HBA 5, HBD 1, PSA 71.78, QED 0.51
Compound (SMILES): Nc1ccc(Cn2c3c(c4ccccc42)CCCC3)cc1
InChIKey: GGLYCQJZDRDYAK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H] LSD from human 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 276.38, ALogP 4.15, HBA 2, HBD 1, PSA 30.95, QED 0.7
Compound (SMILES): O=C(NC1CCN(Cc2ccc(OCCCN3CCOCC3)c(F)c2)CC1)c1cc(=O)c2ccc(F)cc2o1
InChIKey: ZXTWWNUGBNPVFC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in HEK293 cell membrane
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 541.6, ALogP 3.57, HBA 7, HBD 1, PSA 84.25, QED 0.41
Compound (SMILES): O=C(NC1CCN(Cc2ccc(OCCCN(C3CC3)C3CC3)c(F)c2)CC1)c1cc(=O)c2ccc(F)cc2o1
InChIKey: AMVUYMPRVIDZMG-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHR1 expressed in IMR32 cells
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 551.63, ALogP 4.86, HBA 6, HBD 1, PSA 75.02, QED 0.34
Compound (SMILES): CO/N=C/COc1ccc(CN2CCC(NC(=O)c3cc(=O)c4ccc(F)cc4o3)CC2)cc1F
InChIKey: FQWJOAGZEYMASE-YLKCYHHESA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHR1 expressed in IMR32 cells
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 485.49, ALogP 3.48, HBA 7, HBD 1, PSA 93.37, QED 0.39
Compound (SMILES): CC(C)CO/N=C/COc1ccc(CN2CCC(NC(=O)c3cc(=O)c4ccc(F)cc4o3)CC2)cc1F
InChIKey: WGXXTIHJEXZLJF-LODFRUGASA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHR1 expressed in IMR32 cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 527.57, ALogP 4.5, HBA 7, HBD 1, PSA 93.37, QED 0.31