lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC#C[C@@]1(O)CC[C@@]2(CC)c3ccc(OCc4ccncc4)cc3CC[C@@H]2C1
InChIKey: GUJAUKQZCIPIBV-NQHRYMMQSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at GR in human SW1353 cells assessed as inhibition of IL1-stimulated MMP13 production after 24 hrs by whole cell ELISA
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 375.51, ALogP 4.81, HBA 3, HBD 1, PSA 42.35, QED 0.78
Compound (SMILES): CC#C[C@@]1(O)CC[C@@]2(CC)c3ccc(OCc4cccnc4C)cc3CC[C@@H]2C1
InChIKey: QURQZQPYRJKKHS-DNRSQYFGSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at GR in human SW1353 cells assessed as inhibition of IL1-stimulated MMP13 production after 24 hrs by whole cell ELISA
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 389.54, ALogP 5.12, HBA 3, HBD 1, PSA 42.35, QED 0.74
Compound (SMILES): CC(C)NC(=O)c1cccc(Oc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)c1
InChIKey: UAHUOJIWTDTEMT-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant N-terminal biotinylated tagged LXRbeta ligand binding domain expressed in Escherichia coli
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 540.59, ALogP 8.44, HBA 3, HBD 1, PSA 51.22, QED 0.23
Compound (SMILES): CCN(CC)C(=O)c1cccc(Oc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)c1
InChIKey: GEDMLXRPUQZAAS-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant N-terminal biotinylated tagged LXRbeta ligand binding domain expressed in Escherichia coli
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 554.61, ALogP 8.79, HBA 3, HBD 0, PSA 42.43, QED 0.19
Compound (SMILES): O=C(c1cccc(Oc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)c1)N1CCCC1
InChIKey: QQNXCYFWSCPJOI-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant N-terminal biotinylated tagged LXRbeta ligand binding domain expressed in Escherichia coli
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 552.6, ALogP 8.54, HBA 3, HBD 0, PSA 42.43, QED 0.21
Compound (SMILES): O=C(c1cccc(Oc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)c1)N1CCCCC1
InChIKey: DDVQRICMCZPTNJ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant N-terminal biotinylated tagged LXRbeta ligand binding domain expressed in Escherichia coli
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 566.62, ALogP 8.93, HBA 3, HBD 0, PSA 42.43, QED 0.21
Compound (SMILES): O=C(c1cccc(Oc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)c1)N1CCOCC1
InChIKey: USWOEXHVBVCJOR-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant N-terminal biotinylated tagged LXRbeta ligand binding domain expressed in Escherichia coli
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 568.6, ALogP 7.78, HBA 4, HBD 0, PSA 51.66, QED 0.21
Compound (SMILES): COC(=O)c1cccc(Oc2cccc(-c3c(C)cnc4c(Cl)cccc34)c2)c1
InChIKey: DUSQUBZCYLLKHT-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant LXRbeta ligand binding domain
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 403.87, ALogP 6.44, HBA 4, HBD 0, PSA 48.42, QED 0.37
Compound (SMILES): CNC(=O)c1cccc(Oc2cccc(-c3c(C)cnc4c(Cl)cccc34)c2)c1
InChIKey: CGUCJIOARZYDCJ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant N-terminal biotinylated tagged LXRbeta ligand binding domain expressed in Escherichia coli
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 402.88, ALogP 6.02, HBA 3, HBD 1, PSA 51.22, QED 0.45
Compound (SMILES): CCNC(=O)c1cccc(Oc2cccc(-c3c(C)cnc4c(Cl)cccc34)c2)c1
InChIKey: DFAPREYFHSKSRA-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant N-terminal biotinylated tagged LXRbeta ligand binding domain expressed in Escherichia coli
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 416.91, ALogP 6.41, HBA 3, HBD 1, PSA 51.22, QED 0.41
Compound (SMILES): O=C(C(=O)c1c[nH]c2ccc(O)cc12)c1c[nH]c2ccc(O)cc12
InChIKey: URWBQCGXPJSAQI-UHFFFAOYSA-N
Target: Isocitrate lyase (SINGLE PROTEIN), Candida albicans
UniProt: Q9P8Q7
Assay: Inhibition of Candida albicans isocitrate lyase
Measurement: IC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 320.3, ALogP 3.13, HBA 4, HBD 4, PSA 106.18, QED 0.34
Compound (SMILES): COc1cccc(C2(CNC(=O)Nc3c(C(C)C)cccc3C(C)C)CCNCC2)c1
InChIKey: YBEUOHSZZRMCCR-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT in human HepG2 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 423.6, ALogP 5.38, HBA 3, HBD 3, PSA 62.39, QED 0.56
Compound (SMILES): COCCN(C(=O)COCc1ccccc1)C1c2ccccc2C=CC1N1CCN(c2ccccc2)CC1
InChIKey: LLBRWVMYXVTZHI-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]FK33824 from human cloned mu opioid receptor
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 511.67, ALogP 4.64, HBA 5, HBD 0, PSA 45.25, QED 0.4
Compound (SMILES): COCCN(C(=O)Cc1cccc(OC)c1)C1c2ccccc2C=CC1N1CCN(c2ccccc2)CC1
InChIKey: OLJGWSMIBZZDKN-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]FK33824 from human cloned mu opioid receptor
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 511.67, ALogP 4.67, HBA 5, HBD 0, PSA 45.25, QED 0.42
Compound (SMILES): COCCN(C(=O)Cc1ccc(Cl)cc1)C1c2ccccc2C=CC1N1CCN(c2ccccc2)CC1
InChIKey: XBLICIQHPJUYCZ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]FK33824 from human cloned mu opioid receptor
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 516.09, ALogP 5.32, HBA 4, HBD 0, PSA 36.02, QED 0.41
Compound (SMILES): Cc1cc(SC/C(=C/C#N)COc2ccc(C(F)(F)F)cc2)ccc1OCC(=O)O
InChIKey: HKAXGDWKRBVNPB-OVCLIPMQSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta
Measurement: EC50 = 35.4 nM (pChEMBL 7.449999809265137)
Descriptors: MW 437.44, ALogP 5.1, HBA 5, HBD 1, PSA 79.55, QED 0.43
Compound (SMILES): Cc1cc(SCC(F)(F)COc2ccc(C(F)(F)F)cc2)ccc1OCC(=O)O
InChIKey: ZPRWRAXERILZDD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta
Measurement: EC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 436.4, ALogP 5.28, HBA 4, HBD 1, PSA 55.76, QED 0.43
Compound (SMILES): Cc1cc(SCC2(COc3ccc(C(F)(F)F)cc3)OCCCO2)ccc1OCC(=O)O
InChIKey: VHMCMZQAVPOZRX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta
Measurement: EC50 = 45.6 nM (pChEMBL 7.340000152587891)
Descriptors: MW 472.48, ALogP 4.78, HBA 6, HBD 1, PSA 74.22, QED 0.53
Compound (SMILES): CC(C)=C(COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1
InChIKey: LJCRCLUTGXIGOZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta
Measurement: EC50 = 22.3 nM (pChEMBL 7.650000095367432)
Descriptors: MW 440.48, ALogP 5.98, HBA 4, HBD 1, PSA 55.76, QED 0.38
Compound (SMILES): CCN(C(=O)Cc1ccc(OC)cc1)[C@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC1)c1ccccc1
InChIKey: UGRYBQQJOKDQHB-CIXDGQAGSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human recombinant CCR5 expressed in human HeLa-P4 cells assessed as inhibition of human HeLa-P4 cells binding to HIV1 gp160 expressing CHO cells by cell-cell fusion assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 517.71, ALogP 5.13, HBA 4, HBD 1, PSA 61.88, QED 0.45
Compound (SMILES): COc1ccc(CC(=O)NC2CCN(CC[C@H](NC(=O)C3CCC3)c3ccccc3)CC2)cc1
InChIKey: ASIKSLWAHFCDDC-SANMLTNESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human recombinant CCR5 expressed in human HeLa-P4 cells assessed as inhibition of human HeLa-P4 cells binding to HIV1 gp160 expressing CHO cells by cell-cell fusion assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 463.62, ALogP 3.87, HBA 4, HBD 2, PSA 70.67, QED 0.56
Compound (SMILES): CCN(C(=O)Cc1ccc(OC)cc1)C1CCN(C(C)C[C@H](NC(=O)C2CCC2)c2ccccc2)CC1
InChIKey: PNXKMCURLAXERN-IZCXSWDTSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human recombinant CCR5 expressed in human HeLa-P4 cells assessed as inhibition of human HeLa-P4 cells binding to HIV1 gp160 expressing CHO cells by cell-cell fusion assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 505.7, ALogP 4.99, HBA 4, HBD 1, PSA 61.88, QED 0.47
Compound (SMILES): CCN(C(=O)Cc1ccc(Cl)c(Cl)c1)C1CCN(C(C)C[C@H](NC(=O)C2CCC2)c2ccccc2)CC1
InChIKey: ZAOPQQSGRPEDAY-QVWGJOIVSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human recombinant CCR5 expressed in human HeLa-P4 cells assessed as inhibition of human HeLa-P4 cells binding to HIV1 gp160 expressing CHO cells by cell-cell fusion assay
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 544.57, ALogP 6.29, HBA 3, HBD 1, PSA 52.65, QED 0.38
Compound (SMILES): NCC1CCC(c2ccc(Br)cc2)O1
InChIKey: NZCDMSTWUUULEH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from human DAT expressed in HEK cells
Measurement: Ki = 6117 nM (pChEMBL 5.210000038146973)
Descriptors: MW 256.14, ALogP 2.63, HBA 2, HBD 1, PSA 35.25, QED 0.88
Compound (SMILES): COc1ccc(C2CCC(CN)O2)cc1
InChIKey: SUAFTJAVJHXARK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from human DAT expressed in HEK cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 207.27, ALogP 1.87, HBA 3, HBD 1, PSA 44.48, QED 0.82
Compound (SMILES): CC(C)(C)c1ccc(C2CCC(CN)O2)cc1
InChIKey: OOZOQFAQHUVOAM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from human DAT expressed in HEK cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 233.35, ALogP 3.16, HBA 2, HBD 1, PSA 35.25, QED 0.85
Compound (SMILES): NCC1CCC(c2ccc3ccccc3c2)O1
InChIKey: BVTKYAZPIRQNNS-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from human DAT expressed in HEK cells
Measurement: Ki = 512 nM (pChEMBL 6.289999961853027)
Descriptors: MW 227.31, ALogP 3.02, HBA 2, HBD 1, PSA 35.25, QED 0.86
Compound (SMILES): NCC1CCC(c2cccc3ccccc23)O1
InChIKey: HDLNQDARKJUPIY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from human DAT expressed in HEK cells
Measurement: Ki = 8519 nM (pChEMBL 5.070000171661377)
Descriptors: MW 227.31, ALogP 3.02, HBA 2, HBD 1, PSA 35.25, QED 0.86
Compound (SMILES): NCC1CCC(CCc2ccccc2)O1
InChIKey: LKTJWDXCFJJUGY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from human DAT expressed in HEK cells
Measurement: Ki = 1505 nM (pChEMBL 5.820000171661377)
Descriptors: MW 205.3, ALogP 2.13, HBA 2, HBD 1, PSA 35.25, QED 0.82
Compound (SMILES): NCC1CCC(CCc2cccc3ccccc23)O1
InChIKey: QLXIMJBRAWACSR-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from human DAT expressed in HEK cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 255.36, ALogP 3.28, HBA 2, HBD 1, PSA 35.25, QED 0.91
Compound (SMILES): NCC1CCC(CCc2c(F)c(F)c(F)c(F)c2F)O1
InChIKey: IBMMANZZPBFJNC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from human DAT expressed in HEK cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 295.25, ALogP 2.82, HBA 2, HBD 1, PSA 35.25, QED 0.53
Compound (SMILES): CC1(C)CNC(=O)c2cc3n(c2C1)CCc1cc(F)ccc1-3
InChIKey: OTQGPWVKAJHEHE-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta expressed in Sf9 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 298.36, ALogP 3.16, HBA 2, HBD 1, PSA 34.03, QED 0.8
Compound (SMILES): CC(C)(C)C(NC(=O)C[C@@H](N)C(=O)N1CCC[C@H]1C#N)c1ccccc1
InChIKey: MDZKYXKTFWHKLJ-SWQDIRLTSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 356.47, ALogP 2.12, HBA 4, HBD 2, PSA 99.22, QED 0.84
Compound (SMILES): N#Cc1ccc(N[C@@H]2CN[C@H](C(=O)N3[C@@H]4C[C@@H]4C[C@@H]3C#N)C2)cc1Cl
InChIKey: DVEIKFQBMOORMY-BQHCWPDZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 355.83, ALogP 1.87, HBA 5, HBD 2, PSA 91.95, QED 0.86
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)c3ccc4ccccc4c3)[C@H]21)C(C)(C)C
InChIKey: JFFMYRPQVOGSQN-YBAXTEPTSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to XIAP-BIR3 domain by fluorescence polarization competitive assay
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 478.64, ALogP 3.09, HBA 4, HBD 3, PSA 90.54, QED 0.6
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)c3ccccc3)[C@H]21)C(C)(C)C
InChIKey: IWYPEHHCCCPVAX-HHUCQEJWSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to XIAP-BIR3 domain by fluorescence polarization competitive assay
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 428.58, ALogP 1.93, HBA 4, HBD 3, PSA 90.54, QED 0.65
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)c3cccc(S(C)(=O)=O)c3)[C@H]21)C(C)(C)C
InChIKey: ALJBEHLNJJTYSS-CEDHKZHLSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to XIAP-BIR3 domain by fluorescence polarization competitive assay
Measurement: Ki = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 506.67, ALogP 1.34, HBA 6, HBD 3, PSA 124.68, QED 0.51
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)c3cccc4cccnc34)[C@H]21)C(C)(C)C
InChIKey: DBSBFQYSCGHURJ-GHRKFHRNSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to XIAP-BIR3 domain by fluorescence polarization competitive assay
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 479.63, ALogP 2.48, HBA 5, HBD 3, PSA 103.43, QED 0.59
Compound (SMILES): CC#C[C@]1(O)C[C@H]2CCc3cc(O)ccc3[C@]2(CC)C[C@@H]1O
InChIKey: LENKTUVVULSELH-FDPIWHGQSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at GR in human SW1353 cells assessed as inhibition of IL1-stimulated MMP13 production after 24 hrs by whole cell ELISA
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 300.4, ALogP 2.51, HBA 3, HBD 3, PSA 60.69, QED 0.7
Compound (SMILES): CC#C[C@]1(O)C[C@H]2CCc3cc(OCc4cccnc4C)ccc3[C@]2(CC)C[C@@H]1O
InChIKey: BTHZQGVEPROJRV-DMKHAHDWSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at GR in human SW1353 cells assessed as inhibition of IL1-stimulated MMP13 production after 24 hrs by whole cell ELISA
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 405.54, ALogP 4.09, HBA 4, HBD 2, PSA 62.58, QED 0.75
Compound (SMILES): CC#C[C@]1(O)C[C@H]2CCc3cc(O)ccc3[C@]2(CC)[C@H](O)C1
InChIKey: MOCTXVIWIDNVDO-DQEVTTJGSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human androgen receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 300.4, ALogP 2.51, HBA 3, HBD 3, PSA 60.69, QED 0.7
Compound (SMILES): CC[C@@]12CC[C@](O)(c3ccccc3)C[C@H]1CCc1cc(O)ccc12
InChIKey: QTOLHRDDANXQPI-STZQEDGTSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at GR in human SW1353 cells assessed as inhibition of IL1-stimulated MMP13 production after 24 hrs by whole cell ELISA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 322.45, ALogP 4.67, HBA 2, HBD 2, PSA 40.46, QED 0.84
Compound (SMILES): CC[C@@]12CC[C@](O)(c3ccccc3)C[C@H]1CCc1cc(OCc3cccnc3C)ccc12
InChIKey: QAPGDQZHOLUJSE-MOZWKJSSSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at GR in human SW1353 cells assessed as inhibition of IL1-stimulated MMP13 production after 24 hrs by whole cell ELISA
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 427.59, ALogP 6.25, HBA 3, HBD 1, PSA 42.35, QED 0.52
Compound (SMILES): CCCNC(=O)c1cccc(Oc2cccc(-c3c(C)cnc4c(Cl)cccc34)c2)c1
InChIKey: MEBPCMPPKTYENX-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant N-terminal biotinylated tagged LXRbeta ligand binding domain expressed in Escherichia coli
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 430.94, ALogP 6.8, HBA 3, HBD 1, PSA 51.22, QED 0.37
Compound (SMILES): Cc1cnc2c(Cl)cccc2c1-c1cccc(Oc2cccc(C(=O)NC(C)C)c2)c1
InChIKey: QGOMJEFGXRFUAA-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant N-terminal biotinylated tagged LXRbeta ligand binding domain expressed in Escherichia coli
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 430.94, ALogP 6.79, HBA 3, HBD 1, PSA 51.22, QED 0.38
Compound (SMILES): CCN(CC)C(=O)c1cccc(Oc2cccc(-c3c(C)cnc4c(Cl)cccc34)c2)c1
InChIKey: KWHJGYSZNVMWPZ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant N-terminal biotinylated tagged LXRbeta ligand binding domain expressed in Escherichia coli
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 444.96, ALogP 7.14, HBA 3, HBD 0, PSA 42.43, QED 0.32
Compound (SMILES): Cc1cnc2c(Cl)cccc2c1-c1cccc(Oc2cccc(C(=O)N3CCCC3)c2)c1
InChIKey: ITROVDJOIPDCOB-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant N-terminal biotinylated tagged LXRbeta ligand binding domain expressed in Escherichia coli
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 442.95, ALogP 6.89, HBA 3, HBD 0, PSA 42.43, QED 0.35
Compound (SMILES): COc1cccc(C2(CNC(=O)Nc3c(C(C)C)cccc3C(C)C)CCN(C)CC2)c1
InChIKey: XKFNBMQIZDHRGF-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT in human HepG2 cells
Measurement: IC50 = 664 nM (pChEMBL 6.179999828338623)
Descriptors: MW 437.63, ALogP 5.73, HBA 3, HBD 2, PSA 53.6, QED 0.58
Compound (SMILES): CCCN1CCC(CNC(=O)Nc2c(C(C)C)cccc2C(C)C)(c2cccc(OC)c2)CC1
InChIKey: CBQFKQDIGYVGEQ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT in human HepG2 cells
Measurement: IC50 = 547 nM (pChEMBL 6.260000228881836)
Descriptors: MW 465.68, ALogP 6.51, HBA 3, HBD 2, PSA 53.6, QED 0.44
Compound (SMILES): COc1cccc(C2(CNC(=O)Nc3c(C(C)C)cccc3C(C)C)CCN(c3ccccc3)CC2)c1
InChIKey: IYHBUYICNSDGBE-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT in human HepG2 cells
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 499.7, ALogP 7.3, HBA 3, HBD 2, PSA 53.6, QED 0.34
Compound (SMILES): COc1cccc(C2(CNC(=O)Nc3c(C(C)C)cccc3C(C)C)CCN(c3ccccc3OC)CC2)c1
InChIKey: ISXLCONDKDAKDK-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT in human HepG2 cells
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 529.73, ALogP 7.31, HBA 4, HBD 2, PSA 62.83, QED 0.31
Compound (SMILES): COc1cccc(C2(CNC(=O)Nc3c(C(C)C)cc(N)cc3C(C)C)CCN(c3ccccc3)CC2)c1.Cl.Cl
InChIKey: HVJBQKMUPHJRJY-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT in human HepG2 cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 514.71, ALogP 6.88, HBA 4, HBD 3, PSA 79.62, QED 0.29
Compound (SMILES): COc1cccc(C2(CNC(=O)Nc3c(C(C)C)ccc(N)c3C(C)C)CCN(c3ccccc3OC)CC2)c1.Cl.Cl
InChIKey: IYWPMVOAOBYSRY-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT in human HepG2 cells
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 544.74, ALogP 6.89, HBA 5, HBD 3, PSA 88.85, QED 0.26
Compound (SMILES): COc1cccc(C2(CNC(=O)Nc3c(C(C)C)cc(N)cc3C(C)C)CCN(c3ccccc3OC)CC2)c1.Cl.Cl
InChIKey: KUQDFQCADZILAJ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT in human HepG2 cells
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 544.74, ALogP 6.89, HBA 5, HBD 3, PSA 88.85, QED 0.26
Compound (SMILES): COc1cccc(N2CCC(CNC(=O)Nc3c(C(C)C)cc(N)cc3C(C)C)(c3cccc(OC)c3)CC2)c1.Cl.Cl
InChIKey: LEXDWHVQVSIEHM-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT in human HepG2 cells
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 544.74, ALogP 6.89, HBA 5, HBD 3, PSA 88.85, QED 0.26
Compound (SMILES): COc1ccc(N2CCC(CNC(=O)Nc3c(C(C)C)cc(N)cc3C(C)C)(c3cccc(OC)c3)CC2)cc1.Cl.Cl
InChIKey: OWVQJAFBBXXTKC-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT in human HepG2 cells
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 544.74, ALogP 6.89, HBA 5, HBD 3, PSA 88.85, QED 0.26
Compound (SMILES): CCCCn1c(=O)c(NC(=O)Nc2c(C(C)C)cc(N)cc2C(C)C)c(-c2cccc(OCCCO)c2)c2cccnc21.Cl.O
InChIKey: ZUCFGSAENWHFPO-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT in human HepG2 cells
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 585.75, ALogP 7.1, HBA 7, HBD 4, PSA 131.5, QED 0.1
Compound (SMILES): COc1ccccc1N1CCC(CNC(=O)Nc2c(C(C)C)cc(N)cc2C(C)C)(c2ccccc2)CC1.Cl.Cl
InChIKey: XVEFKGDFZMTCFA-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT in human HepG2 cells
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 514.71, ALogP 6.88, HBA 4, HBD 3, PSA 79.62, QED 0.29
Compound (SMILES): COc1ccccc1N1CCC(CNC(=O)Nc2c(C(C)C)cc(N)cc2C(C)C)(c2cccc(F)c2)CC1.Cl.Cl
InChIKey: SWDFJZZKHOKPFX-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT in human HepG2 cells
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 532.7, ALogP 7.02, HBA 4, HBD 3, PSA 79.62, QED 0.27
Compound (SMILES): COc1ccccc1N1CCC(CNC(=O)Nc2c(C(C)C)cc(N)cc2C(C)C)(c2cccc(C(F)(F)F)c2)CC1.Cl.Cl
InChIKey: PFJDRPWBBBBWMY-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT in human HepG2 cells
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 582.71, ALogP 7.9, HBA 4, HBD 3, PSA 79.62, QED 0.24
Compound (SMILES): COc1ccccc1N1CCC(CNC(=O)Nc2c(C(C)C)cc(N)cc2C(C)C)(c2ccccc2OC)CC1.Cl.Cl
InChIKey: BVQWTTXMBCFURR-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT in human HepG2 cells
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 544.74, ALogP 6.89, HBA 5, HBD 3, PSA 88.85, QED 0.26
Compound (SMILES): COCCN(C(=O)c1sccc1Cl)C1c2ccccc2C=CC1N1CCN(c2ccccc2)CC1
InChIKey: VYQHDBXDUIVOEH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]FK33824 from human cloned mu opioid receptor
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 508.09, ALogP 5.45, HBA 5, HBD 0, PSA 36.02, QED 0.43
Compound (SMILES): COCCN(C(=O)c1sccc1Cl)[C@@H]1c2ccccc2C=C[C@H]1N1CCN(c2ccccc2)CC1
InChIKey: VYQHDBXDUIVOEH-CLJLJLNGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]FK33824 from human cloned mu opioid receptor
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 508.09, ALogP 5.45, HBA 5, HBD 0, PSA 36.02, QED 0.43
Compound (SMILES): COCCN(C(=O)COc1ccc(Cl)cc1)C1c2cc(OC)c(OC)cc2CCC1N(C)C
InChIKey: URNXZPMTXANSSI-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]FK33824 from human cloned mu opioid receptor
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 477, ALogP 3.83, HBA 6, HBD 0, PSA 60.47, QED 0.52
Compound (SMILES): COCCN(C(=O)c1ccc(Cl)c(Cl)c1)C1c2cc(OC)c(OC)cc2CCC1N(C)C
InChIKey: CUZDBNKFSQWNKG-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]FK33824 from human cloned mu opioid receptor
Measurement: IC50 = 351 nM (pChEMBL 6.460000038146973)
Descriptors: MW 481.42, ALogP 4.72, HBA 5, HBD 0, PSA 51.24, QED 0.55
Compound (SMILES): Cc1cc(SCC2(COc3ccc(C(F)(F)F)cc3)CC2)ccc1OCC(=O)O
InChIKey: DHJLDTVERLSZQU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta
Measurement: EC50 = 23.3 nM (pChEMBL 7.630000114440918)
Descriptors: MW 426.46, ALogP 5.43, HBA 4, HBD 1, PSA 55.76, QED 0.54
Compound (SMILES): CCCC(CCC)(COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1
InChIKey: NYKILRIQLNWWSH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta
Measurement: EC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 484.58, ALogP 7.23, HBA 4, HBD 1, PSA 55.76, QED 0.3
Compound (SMILES): COC(=O)C1=C(C#N)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1
InChIKey: FAIIFDPAEUKBEP-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR in human cryopreserved hepatocytes assessed as induction of CYP3A4
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 385.38, ALogP 2.46, HBA 8, HBD 1, PSA 131.56, QED 0.46
Compound (SMILES): CCN(C(=O)Cc1ccc(Cl)cc1)C1CCN(C(C)C[C@H](NC(=O)C2CCC2)c2ccccc2)CC1
InChIKey: XCKZULXGGOOYNU-WNWQKLGWSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human recombinant CCR5 expressed in human HeLa-P4 cells assessed as inhibition of human HeLa-P4 cells binding to HIV1 gp160 expressing CHO cells by cell-cell fusion assay
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 510.12, ALogP 5.63, HBA 3, HBD 1, PSA 52.65, QED 0.45
Compound (SMILES): CCN(C(=O)Cc1ccc(C(F)(F)F)cc1)C1CCN(C(C)C[C@H](NC(=O)C2CCC2)c2ccccc2)CC1
InChIKey: UOMLSLXBNUUSBV-WNWQKLGWSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human recombinant CCR5 expressed in human HeLa-P4 cells assessed as inhibition of human HeLa-P4 cells binding to HIV1 gp160 expressing CHO cells by cell-cell fusion assay
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 543.67, ALogP 6, HBA 3, HBD 1, PSA 52.65, QED 0.4
Compound (SMILES): CCN(C(=O)Cc1ccc(F)cc1)C1CCN(C(C)C[C@H](NC(=O)C2CCC2)c2ccccc2)CC1
InChIKey: BGCIDNAGNOLNPE-WNWQKLGWSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human recombinant CCR5 expressed in human HeLa-P4 cells assessed as inhibition of human HeLa-P4 cells binding to HIV1 gp160 expressing CHO cells by cell-cell fusion assay
Measurement: IC50 = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 493.67, ALogP 5.12, HBA 3, HBD 1, PSA 52.65, QED 0.5
Compound (SMILES): NCC1CCC(CCc2cccnc2)O1
InChIKey: LCUQDUYHYRSPMJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from human DAT expressed in HEK cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 206.29, ALogP 1.52, HBA 3, HBD 1, PSA 48.14, QED 0.81
Compound (SMILES): NCCC1CCC(Cc2ccccc2)O1
InChIKey: FZRYLYZNENTFJM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from human DAT expressed in HEK cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 205.3, ALogP 2.13, HBA 2, HBD 1, PSA 35.25, QED 0.82
Compound (SMILES): Cc1cc(CCC2CCC(CCN)O2)ccc1F
InChIKey: TUZLHPUVXHTPCQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from human DAT expressed in HEK cells
Measurement: Ki = 6376 nM (pChEMBL 5.199999809265137)
Descriptors: MW 251.34, ALogP 2.96, HBA 2, HBD 1, PSA 35.25, QED 0.87
Compound (SMILES): NCCC1CCC(CCc2ccc(O)cc2)O1
InChIKey: XXFWDPHWYVNJQG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from human DAT expressed in HEK cells
Measurement: Ki = 5498 nM (pChEMBL 5.260000228881836)
Descriptors: MW 235.33, ALogP 2.22, HBA 3, HBD 2, PSA 55.48, QED 0.82
Compound (SMILES): NCCC1CCC(c2ccco2)O1
InChIKey: GNCUMPKNBKWCMB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from human DAT expressed in HEK cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 181.24, ALogP 1.85, HBA 3, HBD 1, PSA 48.39, QED 0.77
Compound (SMILES): COc1ccc(F)cc1[C@H]1CC[C@H](CN)O1
InChIKey: AZMKBJHIXZCVNL-BXKDBHETSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from human DAT expressed in HEK cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 225.26, ALogP 2.01, HBA 3, HBD 1, PSA 44.48, QED 0.86
Compound (SMILES): COc1ccc(F)cc1C1CCC(CN)O1
InChIKey: AZMKBJHIXZCVNL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from human DAT expressed in HEK cells
Measurement: Ki = 42760 nM (pChEMBL 4.369999885559082)
Descriptors: MW 225.26, ALogP 2.01, HBA 3, HBD 1, PSA 44.48, QED 0.86
Compound (SMILES): COc1ccc(F)cc1[C@H]1CC[C@H](CCN)O1
InChIKey: WFCMRRKVDOAHNR-ZWNOBZJWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from human DAT expressed in HEK cells
Measurement: Ki = 32940 nM (pChEMBL 4.480000019073486)
Descriptors: MW 239.29, ALogP 2.4, HBA 3, HBD 1, PSA 44.48, QED 0.88
Compound (SMILES): CC1(C)CNC(=O)c2cc3n(c2C1)CCc1cc(Br)ccc1-3
InChIKey: CKZQHNPDALPEGB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta expressed in Sf9 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.27, ALogP 3.79, HBA 2, HBD 1, PSA 34.03, QED 0.76
Compound (SMILES): CC1(C)CNC(=O)c2cc3n(c2C1)CCc1cc([N+](=O)[O-])ccc1-3
InChIKey: XWAJFSRFTRGNCP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta expressed in Sf9 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.37, ALogP 2.93, HBA 4, HBD 1, PSA 77.17, QED 0.65
Compound (SMILES): N#C[C@H]1C[C@@H](F)CN1C(=O)[C@@H](N)C(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: URRAHSMDPCMOTH-LMMKCTJWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 373.38, ALogP 2.89, HBA 3, HBD 1, PSA 70.12, QED 0.9
Compound (SMILES): CC1(NCC(=O)N2C[C@H](F)C[C@@H]2C#N)CCN(S(C)(=O)=O)CC1
InChIKey: ZPUILNOHDOBYOB-VXGBXAGGSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Mus musculus
UniProt: P28843
Assay: Inhibition of mouse DPP4
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 346.43, ALogP -0.15, HBA 5, HBD 1, PSA 93.51, QED 0.76
Compound (SMILES): N#Cc1ccc(N[C@@H]2CNC(C(=O)N3CCC[C@H]3C#N)C2)cc1C#N
InChIKey: IHOFNNLGWKRZBL-PYNWJHIZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 334.38, ALogP 1.09, HBA 6, HBD 2, PSA 115.74, QED 0.85
Compound (SMILES): N#Cc1ccc(N[C@@H]2CNC(C(=O)N3CCC[C@H]3C#N)C2)cc1Cl
InChIKey: IBCANTWOKYWQJY-ADTLFGHVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 343.82, ALogP 1.87, HBA 5, HBD 2, PSA 91.95, QED 0.87
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)c3ccc4occc4c3)[C@H]21)C(C)(C)C
InChIKey: SHIOBTFUNOXOLX-PNIWUYDQSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to XIAP-BIR3 domain by fluorescence polarization competitive assay
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 468.6, ALogP 2.68, HBA 5, HBD 3, PSA 103.68, QED 0.6
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)c3ccc4c(c3)CCO4)[C@H]21)C(C)(C)C
InChIKey: OCEFHCBADSSFNI-PNIWUYDQSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to XIAP-BIR3 domain by fluorescence polarization competitive assay
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 470.61, ALogP 1.87, HBA 5, HBD 3, PSA 99.77, QED 0.59
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)c3ccc4c(c3)OCO4)[C@H]21)C(C)(C)C
InChIKey: DSQABRZXPNMKFS-ALBMSPKDSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to XIAP-BIR3 domain by fluorescence polarization competitive assay
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 472.59, ALogP 1.66, HBA 6, HBD 3, PSA 109, QED 0.58
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)c3ccc4[nH]cnc4c3)[C@H]21)C(C)(C)C
InChIKey: HBIHHTINCMTJSZ-MXUFIIGOSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to XIAP-BIR3 domain by fluorescence polarization competitive assay
Measurement: Ki = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 468.6, ALogP 1.81, HBA 5, HBD 4, PSA 119.22, QED 0.52
Compound (SMILES): Cc1cnc2c(Cl)cccc2c1-c1cccc(Oc2cccc(C(=O)N3CCCCC3)c2)c1
InChIKey: PWFODDIPAXPLMJ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant N-terminal biotinylated tagged LXRbeta ligand binding domain expressed in Escherichia coli
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 456.97, ALogP 7.28, HBA 3, HBD 0, PSA 42.43, QED 0.32
Compound (SMILES): Cc1cnc2c(Cl)cccc2c1-c1cccc(Oc2cccc(C(=O)N3CCOCC3)c2)c1
InChIKey: IDKRBDPKBAQNEZ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant N-terminal biotinylated tagged LXRbeta ligand binding domain expressed in Escherichia coli
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 458.95, ALogP 6.13, HBA 4, HBD 0, PSA 51.66, QED 0.37
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1)[C@@H](O)C[C@@H](C)C(=O)NN1CCN(Cc2ccccc2)CC1
InChIKey: UMKZPAWELBKBDK-SFSFMBGESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells transfected with human betaAPP695 mutant assessed as inhibition of amyloid beta (1 to 40) production after 24 hrs by ELISA
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 752.95, ALogP 4.09, HBA 8, HBD 4, PSA 151.39, QED 0.17
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1)[C@@H](O)C[C@@H](C)C(=O)NC1CCN(Cc2ccccc2)CC1
InChIKey: PZDHHODHDFQQQA-WMJIDNGHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant C-terminal histidine-tagged BACE1 expressed in baculovirus-infected insect cells by FRET assay
Measurement: IC50 = 1504 nM (pChEMBL 5.820000171661377)
Descriptors: MW 751.97, ALogP 5.02, HBA 7, HBD 4, PSA 148.15, QED 0.16
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1)[C@@H](O)C[C@@H](C)C(=O)NCC1CCN(Cc2ccccc2)CC1
InChIKey: VGGSCDDNPJJFEC-VDQNSNGVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant C-terminal histidine-tagged BACE1 expressed in baculovirus-infected insect cells by FRET assay
Measurement: IC50 = 616 nM (pChEMBL 6.210000038146973)
Descriptors: MW 765.99, ALogP 5.27, HBA 7, HBD 4, PSA 148.15, QED 0.15
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1)[C@@H](O)C[C@@H](C)C(=O)NCCC1CCN(Cc2ccccc2)CC1
InChIKey: CRKOTSRUMMTXGU-PHLYTOKQSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant C-terminal histidine-tagged BACE1 expressed in baculovirus-infected insect cells by FRET assay
Measurement: IC50 = 1339 nM (pChEMBL 5.869999885559082)
Descriptors: MW 780.02, ALogP 5.66, HBA 7, HBD 4, PSA 148.15, QED 0.13
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)[C@@H](O)C[C@@H](C)C(=O)NN1CCN(Cc2ccccc2)CC1
InChIKey: RMYMCFQJBGHHRV-XSKHDXJTSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells transfected with human betaAPP695 mutant assessed as inhibition of amyloid beta (1 to 40) production after 24 hrs by ELISA
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 734.96, ALogP 3.95, HBA 8, HBD 4, PSA 151.39, QED 0.17
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)[C@@H](O)C[C@@H](C)C(=O)NC1CCN(Cc2ccccc2)CC1
InChIKey: YQZZHORNIAORJO-UEWHTKCSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant C-terminal histidine-tagged BACE1 expressed in baculovirus-infected insect cells by FRET assay
Measurement: IC50 = 1541 nM (pChEMBL 5.809999942779541)
Descriptors: MW 733.98, ALogP 4.89, HBA 7, HBD 4, PSA 148.15, QED 0.16
Compound (SMILES): C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)C(O)C(=O)NC2CCN(Cc3ccccc3)CC2)cc(N(C)S(C)(=O)=O)c1)c1ccccc1
InChIKey: GKNDJCUXTFFUMH-PCSHBMLJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells transfected with human betaAPP695 mutant assessed as inhibition of amyloid beta (1 to 40) production after 24 hrs by ELISA
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 725.91, ALogP 4.06, HBA 7, HBD 4, PSA 148.15, QED 0.15
Compound (SMILES): C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)C(O)C(=O)NCC2CCN(Cc3ccccc3)CC2)cc(N(C)S(C)(=O)=O)c1)c1ccccc1
InChIKey: LRSVPGZOJKOJCB-BDFDYLDISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells transfected with human betaAPP695 mutant assessed as inhibition of amyloid beta (1 to 40) production after 24 hrs by ELISA
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 739.94, ALogP 4.3, HBA 7, HBD 4, PSA 148.15, QED 0.14
Compound (SMILES): C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)C(O)C(=O)NCCC2CCN(Cc3ccccc3)CC2)cc(N(C)S(C)(=O)=O)c1)c1ccccc1
InChIKey: NKECKRQJWGQLKX-GCLQNPRDSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex preincubated for 20 mins by Ellman method
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 753.97, ALogP 4.69, HBA 7, HBD 4, PSA 148.15, QED 0.13
Compound (SMILES): C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)C(O)C(=O)NC2CCN(Cc3ccccc3)CC2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
InChIKey: BWHZOEZGICUPSW-NNCGUGFRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells transfected with human betaAPP695 mutant assessed as inhibition of amyloid beta (1 to 40) production after 24 hrs by ELISA
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 743.9, ALogP 4.2, HBA 7, HBD 4, PSA 148.15, QED 0.15
Compound (SMILES): C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)C(O)C(=O)NCC2CCN(Cc3ccccc3)CC2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
InChIKey: XFKIJDPMSMPGPJ-BLPGZOOVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells transfected with human betaAPP695 mutant assessed as inhibition of amyloid beta (1 to 40) production after 24 hrs by ELISA
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 757.93, ALogP 4.44, HBA 7, HBD 4, PSA 148.15, QED 0.14
Compound (SMILES): C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)C(O)C(=O)NCCC2CCN(Cc3ccccc3)CC2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
InChIKey: IEVLFWZUDHLUFU-NTTMMMQXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex preincubated for 20 mins by Ellman method
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 771.96, ALogP 4.83, HBA 7, HBD 4, PSA 148.15, QED 0.13
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)C(O)C(=O)NC2CCN(Cc3ccccc3)CC2)cc([N+](=O)[O-])c1
InChIKey: ZKNVIQQBCSYASM-JEFWXSHNSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells transfected with human betaAPP695 mutant assessed as inhibition of amyloid beta (1 to 40) production after 24 hrs by ELISA
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 643.79, ALogP 4.34, HBA 7, HBD 3, PSA 145.12, QED 0.17
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)C(O)C(=O)NCC2CCN(Cc3ccccc3)CC2)cc([N+](=O)[O-])c1
InChIKey: XCNHAIOHLRKIMV-CDRRMRQFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells transfected with human betaAPP695 mutant assessed as inhibition of amyloid beta (1 to 40) production after 24 hrs by ELISA
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 657.81, ALogP 4.59, HBA 7, HBD 3, PSA 145.12, QED 0.15
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)C(O)C(=O)NCCC2CCN(Cc3ccccc3)CC2)cc([N+](=O)[O-])c1
InChIKey: ZOVXBMODXBZWHZ-SFCXHYMASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex preincubated for 20 mins by Ellman method
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 671.84, ALogP 4.98, HBA 7, HBD 3, PSA 145.12, QED 0.14
Compound (SMILES): C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CCN(Cc3ccccc3)CC2)cc(N(C)S(C)(=O)=O)c1)c1ccccc1
InChIKey: NQGQLKZLDUJDEA-NOWQQFBNSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant C-terminal histidine-tagged BACE1 expressed in baculovirus-infected insect cells by FRET assay
Measurement: IC50 = 511 nM (pChEMBL 6.289999961853027)
Descriptors: MW 711.93, ALogP 4.53, HBA 7, HBD 4, PSA 131.08, QED 0.14
Compound (SMILES): C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCC2CCN(Cc3ccccc3)CC2)cc(N(C)S(C)(=O)=O)c1)c1ccccc1
InChIKey: YUBOSJOKXBRQQG-UYQVSLPBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant C-terminal histidine-tagged BACE1 expressed in baculovirus-infected insect cells by FRET assay
Measurement: IC50 = 3999 nM (pChEMBL 5.400000095367432)
Descriptors: MW 725.96, ALogP 4.78, HBA 7, HBD 4, PSA 131.08, QED 0.13
Compound (SMILES): C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCCC2CCN(Cc3ccccc3)CC2)cc(N(C)S(C)(=O)=O)c1)c1ccccc1
InChIKey: IMNAYTZSJCRZIO-RLRCJDGOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex preincubated for 20 mins by Ellman method
Measurement: IC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 739.98, ALogP 5.17, HBA 7, HBD 4, PSA 131.08, QED 0.11
Compound (SMILES): C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CCN(Cc3ccccc3)CC2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
InChIKey: ZZGLTXNPJZVYPI-KNXHFOKOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant C-terminal histidine-tagged BACE1 expressed in baculovirus-infected insect cells by FRET assay
Measurement: IC50 = 771 nM (pChEMBL 6.110000133514404)
Descriptors: MW 729.92, ALogP 4.67, HBA 7, HBD 4, PSA 131.08, QED 0.14
Compound (SMILES): C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCC2CCN(Cc3ccccc3)CC2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
InChIKey: UALACBUTVHAKIU-VSVILQIWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant C-terminal histidine-tagged BACE1 expressed in baculovirus-infected insect cells by FRET assay
Measurement: IC50 = 3233 nM (pChEMBL 5.489999771118164)
Descriptors: MW 743.95, ALogP 4.92, HBA 7, HBD 4, PSA 131.08, QED 0.13
Compound (SMILES): C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCCC2CCN(Cc3ccccc3)CC2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
InChIKey: OTTBBRFLXGZXST-KPXRDTHESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex preincubated for 20 mins by Ellman method
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 757.97, ALogP 5.31, HBA 7, HBD 4, PSA 131.08, QED 0.11
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCCC2CCN(Cc3ccccc3)CC2)cc(N(C)S(C)(=O)=O)c1
InChIKey: QQBIHVNKZCDPGZ-QPPIDDCLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex preincubated for 20 mins by Ellman method
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 719.99, ALogP 4.94, HBA 7, HBD 3, PSA 122.29, QED 0.15
Compound (SMILES): C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCCC2CCN(Cc3ccccc3)CC2)cc([N+](=O)[O-])c1)c1ccccc1
InChIKey: OWWDZRJCQISTSQ-NOWQQFBNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex preincubated for 20 mins by Ellman method
Measurement: IC50 = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 677.85, ALogP 5.68, HBA 7, HBD 4, PSA 136.84, QED 0.07