lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCC(CC1(C(=O)Nc2nnc(C)s2)CCCC1)C(=O)O
InChIKey: FEIWTOVFMGPLGF-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of dog NEP
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 325.43, ALogP 3.24, HBA 5, HBD 2, PSA 92.18, QED 0.8
Compound (SMILES): Cc1noc(=O)c2ccc(NC(=O)C(O)(CC3CCCc4c(F)cccc43)C(F)(F)F)cc12
InChIKey: MDYXACRXKZSUBD-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at GR assessed as ability to antagonize dexamethasone-induced MMTV luciferase reporter gene transactivation in human A549 cells
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 464.42, ALogP 4.38, HBA 5, HBD 2, PSA 92.43, QED 0.56
Compound (SMILES): Cc1noc(=O)c2ccc(NC(=O)C(O)(CC3CCCc4c(N)cccc43)C(F)(F)F)cc12
InChIKey: PLZSQYPZYXBNFP-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at GR assessed as ability to antagonize dexamethasone-induced MMTV luciferase reporter gene transactivation in human A549 cells
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 461.44, ALogP 3.82, HBA 6, HBD 3, PSA 118.45, QED 0.51
Compound (SMILES): CCC(C(=O)N1CCCCC1)N1CCC(NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
InChIKey: SNDFDRWZUPUUSI-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of F10a
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 478.01, ALogP 3.16, HBA 4, HBD 1, PSA 86.79, QED 0.69
Compound (SMILES): CCCC(CC1(C(=O)NCc2nnc(C)s2)CCCC1)C(=O)O
InChIKey: WOUJGLUBCQCKDI-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of dog NEP
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 339.46, ALogP 2.91, HBA 5, HBD 2, PSA 92.18, QED 0.76
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CSCCCCCCSC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N1
InChIKey: NOOSPYIDAYECEH-QCBQRGATSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 604.88, ALogP 3.21, HBA 8, HBD 5, PSA 145.86, QED 0.27
Compound (SMILES): CCC(=O)Nc1ccc(-c2c(N)nc(N)nc2COCc2ccccc2)cc1
InChIKey: ABCMLBFIEBJOLA-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of [125I]ghrelin binding to GHS receptor in CHO-K cells
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 377.45, ALogP 3.37, HBA 6, HBD 3, PSA 116.15, QED 0.58
Compound (SMILES): CC(C)CC(=O)Nc1ccc(-c2c(N)nc(N)nc2COCc2ccccc2)cc1
InChIKey: QGKYEEPHMFVUEN-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of [125I]ghrelin binding to GHS receptor in CHO-K cells
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 405.5, ALogP 4.01, HBA 6, HBD 3, PSA 116.15, QED 0.52
Compound (SMILES): Nc1nc(N)c(-c2ccc(NC(=O)Cc3ccccc3)cc2)c(COCc2ccccc2)n1
InChIKey: CQMPFWNJLTXKTD-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Activity at GHS receptor by calcium flux assay in CHO-K cells
Measurement: IC50 = 408 nM (pChEMBL 6.389999866485596)
Descriptors: MW 439.52, ALogP 4.21, HBA 6, HBD 3, PSA 116.15, QED 0.38
Compound (SMILES): Nc1nc(N)c(-c2ccc(NC(=O)CCc3ccccc3)cc2)c(COCc2ccccc2)n1
InChIKey: PAJCBTPKTYHKAX-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of [125I]ghrelin binding to GHS receptor in CHO-K cells
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 453.55, ALogP 4.6, HBA 6, HBD 3, PSA 116.15, QED 0.34
Compound (SMILES): N[C@@H](CCC(=O)N[C@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)NCC(=O)O)C(=O)O
InChIKey: FXEUKVKGTKDDIQ-VHSXEESVSA-N
Target: ATP-binding cassette sub-family C member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63120
Assay: TP_TRANSPORTER: inhibition of E217betaG uptake (E217betaG: 0.055 uM) in membrane vesicles from Mrp2-expressing Sf9 cells
Measurement: IC50 = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 473.42, ALogP -0.53, HBA 10, HBD 5, PSA 245.1, QED 0.14
Compound (SMILES): O=S(=O)(c1ccc(Cl)s1)N1CCCCC(c2ccccc2Cl)=N1
InChIKey: NTSJGFMDUAVRPY-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against PR beta-mediated transactivation of MMTV luciferase reporter gene in BacMam transduced progesterone-stimulated CV1 cells
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 389.33, ALogP 4.63, HBA 4, HBD 0, PSA 49.74, QED 0.77
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3Oc3cc(Cl)ccc32)CC1
InChIKey: GZJAOBFMCGWTIL-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor transfected in SK-N-MC cells
Measurement: Ki = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 362.26, ALogP 4.42, HBA 4, HBD 0, PSA 28.07, QED 0.69
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3Oc3c(F)cccc32)CC1
InChIKey: CWUMXJUVPLMCHV-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor transfected in SK-N-MC cells
Measurement: Ki = 27.54 nM (pChEMBL 7.559999942779541)
Descriptors: MW 345.81, ALogP 3.91, HBA 4, HBD 0, PSA 28.07, QED 0.72
Compound (SMILES): CN1CCN(C2=Nc3ccc(Cl)cc3Oc3ccccc32)CC1
InChIKey: FSRSEANZUZHDHK-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human H4 receptor expressed in HEK cell membranes
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 327.82, ALogP 3.77, HBA 4, HBD 0, PSA 28.07, QED 0.74
Compound (SMILES): CCCC(CC1(C(=O)Nc2nncs2)CCCC1)C(=O)O
InChIKey: CSTOJTLONSRFIJ-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of dog NEP
Measurement: IC50 = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 311.41, ALogP 2.93, HBA 5, HBD 2, PSA 92.18, QED 0.81
Compound (SMILES): CCCC(CC1(C(=O)N[C@@H]2CCCC[C@@H]2Cc2ccccc2)CCCC1)C(=O)O
InChIKey: WSDCIGACRZUZGK-NHXNGRAPSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of dog NEP
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 399.58, ALogP 5.36, HBA 2, HBD 2, PSA 66.4, QED 0.59
Compound (SMILES): CCCC(CC1(C(=O)N[C@@H]2CCCC[C@@H]2CCC)CCCC1)C(=O)O
InChIKey: BUCJOPVIFDLZCA-PXKIYYGHSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of dog NEP
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 351.53, ALogP 4.91, HBA 2, HBD 2, PSA 66.4, QED 0.62
Compound (SMILES): Nc1nc(N)c(-c2ccc(NC(=O)C3CC3)cc2)c(COCc2ccccc2)n1
InChIKey: ATKRWWYTIGCNEA-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Activity at GHS receptor by calcium flux assay in CHO-K cells
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 389.46, ALogP 3.37, HBA 6, HBD 3, PSA 116.15, QED 0.57
Compound (SMILES): Nc1nc(N)c(-c2ccc(NC(=O)C3CCCC3)cc2)c(COCc2ccccc2)n1
InChIKey: ULACJMAZFIEDES-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Activity at GHS receptor by calcium flux assay in CHO-K cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 417.51, ALogP 4.15, HBA 6, HBD 3, PSA 116.15, QED 0.53
Compound (SMILES): CC(C)NC(=O)Nc1ccc(-c2c(N)nc(N)nc2COCc2ccccc2)cc1
InChIKey: WRFODILBPBFVTC-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Activity at GHS receptor by calcium flux assay in CHO-K cells
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 406.49, ALogP 3.55, HBA 6, HBD 4, PSA 128.18, QED 0.47
Compound (SMILES): CCCCS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(c1c(O)c3cccnc3n(CCC(C)C)c1=O)=N2
InChIKey: IVMICFCLQFAKKA-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b NS5B RNA polymerase
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 547.66, ALogP 3.06, HBA 9, HBD 3, PSA 159.82, QED 0.37
Compound (SMILES): COc1cccc2c1CCCC2CC(O)(C(=O)Nc1ccc2c(=O)onc(C)c2c1)C(F)(F)F
InChIKey: SCMDFQVKAIYDOK-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of fluorescent-labeled Dexamethasone binding to GR
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 476.45, ALogP 4.25, HBA 6, HBD 2, PSA 101.66, QED 0.57
Compound (SMILES): Cc1noc(=O)c2ccc(NC(=O)C(O)(CC3CCCc4c(C#N)cccc43)C(F)(F)F)cc12
InChIKey: ASBUXVKPNDZGBC-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of fluorescent-labeled Dexamethasone binding to GR
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 471.44, ALogP 4.11, HBA 6, HBD 2, PSA 116.22, QED 0.59
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1CCCCC(c2cccc(F)c2)=N1
InChIKey: INCIGCIRUXAVBS-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity at PR by fluorescence binding assay
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 366.85, ALogP 4.06, HBA 3, HBD 0, PSA 49.74, QED 0.82
Compound (SMILES): Cc1c(Cl)cccc1S(=O)(=O)N1CCCCC(c2cccc(Cl)c2)=N1
InChIKey: KPEJRQRXMVAEHT-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity at PR by fluorescence binding assay
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 397.33, ALogP 4.88, HBA 3, HBD 0, PSA 49.74, QED 0.74
Compound (SMILES): O=S(=O)(c1ccc(Br)s1)N1CCCCC(c2cccc(Br)c2)=N1
InChIKey: VRWHVENNQXXKMP-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity at PR by fluorescence binding assay
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 478.23, ALogP 4.85, HBA 4, HBD 0, PSA 49.74, QED 0.63
Compound (SMILES): Cc1ccc2c(c1)Oc1ccccc1C(N1CCN(C)CC1)=N2
InChIKey: BXSJZGNGSQXJPJ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor transfected in SK-N-MC cells
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 307.4, ALogP 3.43, HBA 4, HBD 0, PSA 28.07, QED 0.75
Compound (SMILES): Cc1cccc2c1N=C(c1c(O)c3cccnc3n(Cc3ccccc3)c1=O)NS2(=O)=O
InChIKey: HBBKERJQAFWATN-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b NS5B RNA polymerase
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 446.49, ALogP 2.83, HBA 7, HBD 2, PSA 113.65, QED 0.5
Compound (SMILES): CCCC(CC1(C(=O)Nc2nnc(-c3ccccc3)s2)CCCC1)C(=O)O
InChIKey: IDVFPKOTTTXBCR-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of dog NEP
Measurement: IC50 = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 387.51, ALogP 4.6, HBA 5, HBD 2, PSA 92.18, QED 0.69
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(S(=O)(=O)c4ccc(NC(C)=O)cc4)CC3)cc21
InChIKey: ONXIXHMYSNAGEX-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 516.55, ALogP 2.33, HBA 7, HBD 2, PSA 129.02, QED 0.51
Compound (SMILES): CN(C(=O)C1CCCC1)c1ccc(-c2c(N)nc(N)nc2COCc2ccccc2)cc1
InChIKey: VRFGCTMNTASNRG-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of [125I]ghrelin binding to GHS receptor in CHO-K cells
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 431.54, ALogP 4.18, HBA 6, HBD 2, PSA 107.36, QED 0.58
Compound (SMILES): Nc1nc(N)c(-c2ccc(NC(=O)C3CCCO3)cc2)c(COCc2ccccc2)n1
InChIKey: PPWORKYMGYFOCE-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of [125I]ghrelin binding to GHS receptor in CHO-K cells
Measurement: IC50 = 391 nM (pChEMBL 6.409999847412109)
Descriptors: MW 419.49, ALogP 3.14, HBA 7, HBD 3, PSA 125.38, QED 0.54
Compound (SMILES): Cc1cccc2c1CCCC2CC(O)(C(=O)Nc1ccc2c(=O)onc(C)c2c1)C(F)(F)F
InChIKey: NGYTUHRRJCITEK-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at GR assessed as ability to antagonize dexamethasone-induced MMTV luciferase reporter gene transactivation in human A549 cells
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 460.45, ALogP 4.55, HBA 5, HBD 2, PSA 92.43, QED 0.6
Compound (SMILES): O=[N+]([O-])c1ccc(C2=NN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CCCC2)cc1
InChIKey: KGCQIOUZEREWDG-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity at PR by fluorescence binding assay
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 443.4, ALogP 4.07, HBA 6, HBD 0, PSA 102.11, QED 0.51
Compound (SMILES): O=c1c(C2=NS(=O)(=O)c3cc(Br)ccc3N2)c(O)c2cccnc2n1Cc1ccccc1
InChIKey: APFVBBDDEOYYOS-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b NS5B RNA polymerase
Measurement: IC50 = 756 nM (pChEMBL 6.119999885559082)
Descriptors: MW 511.36, ALogP 3.47, HBA 7, HBD 2, PSA 113.65, QED 0.44
Compound (SMILES): CN1CCN(C2=Nc3ccc(Cl)cc3Oc3c(Cl)cccc32)CC1
InChIKey: SFRCYIYJFYOGHI-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor transfected in SK-N-MC cells
Measurement: Ki = 45.71 nM (pChEMBL 7.340000152587891)
Descriptors: MW 362.26, ALogP 4.42, HBA 4, HBD 0, PSA 28.07, QED 0.69
Compound (SMILES): CCCC(CC1(C(=O)Nc2nnc(CC(C)C)s2)CCCC1)C(=O)O
InChIKey: DPOCSFZJMLFPJZ-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of dog NEP
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 367.52, ALogP 4.13, HBA 5, HBD 2, PSA 92.18, QED 0.68
Compound (SMILES): CCOc1cc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)ccc1OCC(=O)O
InChIKey: XAOMYCGKOHNYJF-WGOQTCKBSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 491.55, ALogP 3.91, HBA 10, HBD 3, PSA 134.09, QED 0.27
Compound (SMILES): Nc1nc(N)c(-c2ccc(NC(=O)c3ccncc3)cc2)c(COCc2ccccc2)n1
InChIKey: VARCCLXJDPYZBP-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of [125I]ghrelin binding to GHS receptor in CHO-K cells
Measurement: IC50 = 3080 nM (pChEMBL 5.510000228881836)
Descriptors: MW 426.48, ALogP 3.67, HBA 7, HBD 3, PSA 129.04, QED 0.41
Compound (SMILES): CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(N)ccc3N2)c(O)c2cccnc21
InChIKey: LIAIDMKEYMNFLH-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b NS5B RNA polymerase
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 427.49, ALogP 2.29, HBA 8, HBD 3, PSA 139.67, QED 0.54
Compound (SMILES): O=C1O[C@@]2(CN3CCC2CC3)CN1c1ccc(Br)s1
InChIKey: IOQWLUAQJKWRCD-ZDUSSCGKSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-BTX from alpha-7 nAChR in rat hippocampus membrane
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 343.25, ALogP 2.93, HBA 4, HBD 0, PSA 32.78, QED 0.79
Compound (SMILES): O=C1C(c2c(O)[nH]c3c(Br)cccc23)=Nc2ccccc21
InChIKey: HQEUNYHHPDEVEG-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human recombinant aurora B kinase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 341.16, ALogP 3.95, HBA 3, HBD 2, PSA 65.45, QED 0.7
Compound (SMILES): O=Nc1c(-c2c(O)[nH]c3c(Br)cccc23)[nH]c2ccccc12
InChIKey: HYMACPDEJIEMST-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human recombinant aurora B kinase
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 356.18, ALogP 5.18, HBA 3, HBD 3, PSA 81.24, QED 0.43
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)O
InChIKey: RTSMBLLZBBYZQP-BBRMVZONSA-N
Target: Solute carrier family 15 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46059
Assay: Displacement of [14C]Gly-Sar from human PEPT1 in Caco-2 cells
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 340.38, ALogP 1.62, HBA 3, HBD 3, PSA 95.5, QED 0.71
Compound (SMILES): COC(=O)N1CC=CC(=O)C1Cc1ccccc1
InChIKey: HJUOMKSJFMRTPX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of beta amyloid protein 40
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 245.28, ALogP 1.8, HBA 3, HBD 0, PSA 46.61, QED 0.8
Compound (SMILES): O=C1C=CCN(C(=O)c2ccccc2)C1Cc1ccccc1
InChIKey: CKNOOIXBZFVOCF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of beta amyloid protein 40
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 291.35, ALogP 2.88, HBA 2, HBD 0, PSA 37.38, QED 0.87
Compound (SMILES): O=C1C=CCN(S(=O)(=O)c2ccccc2)C1Cc1ccccc1
InChIKey: ATIRPKRDWOUCGZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of beta amyloid protein 40
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 327.41, ALogP 2.43, HBA 3, HBD 0, PSA 54.45, QED 0.87
Compound (SMILES): CN1CCN(C2=Nc3ccc(Cl)cc3Oc3c(F)cccc32)CC1
InChIKey: GHELNLUOONLIRG-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor transfected in SK-N-MC cells
Measurement: Ki = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 345.81, ALogP 3.91, HBA 4, HBD 0, PSA 28.07, QED 0.72
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CSCCCCCSC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N1
InChIKey: QIZVESZBDMJHKA-FXTUREPZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE
Measurement: IC50 = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 590.85, ALogP 2.82, HBA 8, HBD 5, PSA 145.86, QED 0.27
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc2c(c1)ncn2Cc1ccc(S(C)(=O)=O)cc1
InChIKey: LSEHXMWYQVYWPQ-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of [125I]ghrelin binding to GHS receptor in CHO-K cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 422.51, ALogP 2.67, HBA 8, HBD 2, PSA 129.78, QED 0.51
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc2c(c1)nc(C1CCCC1)n2Cc1ccc(S(C)(=O)=O)cc1
InChIKey: VLHZQLDSBFPCII-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Activity at GHS receptor by calcium flux assay in CHO-K cells
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 490.63, ALogP 4.33, HBA 8, HBD 2, PSA 129.78, QED 0.41
Compound (SMILES): CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(NCC#N)ccc3N2)c(O)c2cccnc21
InChIKey: FEILWTGWAOIYRJ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b NS5B RNA polymerase
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 466.52, ALogP 2.64, HBA 9, HBD 3, PSA 149.47, QED 0.47
Compound (SMILES): CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(NCC(N)=O)ccc3N2)c(O)c2cccnc21
InChIKey: NUFZCBCYWOPQKZ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b NS5B RNA polymerase
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 484.54, ALogP 1.61, HBA 9, HBD 4, PSA 168.77, QED 0.39
Compound (SMILES): O=C1O[C@@]2(CN3CCC2CC3)CN1c1ccc2occ(Br)c2c1
InChIKey: BSLJTEKAJGEMHJ-KRWDZBQOSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-BTX from alpha-7 nAChR in rat hippocampus membrane
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 377.24, ALogP 3.62, HBA 4, HBD 0, PSA 45.92, QED 0.76
Compound (SMILES): Cn1c(O)c(C2=Nc3ccccc3C2=O)c2cccc(Br)c21
InChIKey: JIMBVEMVHPOOIA-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-fused DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate after 30 mins by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.19, ALogP 3.96, HBA 4, HBD 1, PSA 54.59, QED 0.72
Compound (SMILES): O=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]1
InChIKey: JSRLJPSBLDHEIO-SHYZEUOFSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Competitive inhibition of purified mouse Ehrlich ascites tumor cell thymidylate synthetase using 5-[3H]-2'-deoxyuridine 5'-phosphate as substrate after 7 mins by double reciprocal plot method
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 308.18, ALogP -1.71, HBA 7, HBD 4, PSA 151.08, QED 0.48
Compound (SMILES): CO[C@@H]1C(=O)CC(O)C[C@H]1OCc1ccccc1
InChIKey: QNWDVNARNWRTHV-HIDCPEKUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of beta amyloid protein 40
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 250.29, ALogP 1.31, HBA 4, HBD 1, PSA 55.76, QED 0.88
Compound (SMILES): CO[C@@H]1CC(O)CC(=O)[C@H]1OCc1ccccc1
InChIKey: WDKFFJCRVIXYNZ-HIDCPEKUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of beta amyloid protein 40
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 250.29, ALogP 1.31, HBA 4, HBD 1, PSA 55.76, QED 0.88
Compound (SMILES): CO[C@@H]1C(=O)C=CC[C@H]1OCc1ccccc1
InChIKey: SXTHGTCBVVQWGY-ZIAGYGMSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of beta amyloid protein 40
Measurement: IC50 = 33900 nM (pChEMBL 4.46999979019165)
Descriptors: MW 232.28, ALogP 2.12, HBA 3, HBD 0, PSA 35.53, QED 0.8
Compound (SMILES): CO[C@@H]1CC=CC(=O)[C@H]1OCc1ccccc1
InChIKey: KGCDPLUOCMBBAM-ZIAGYGMSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of beta amyloid protein 42
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 232.28, ALogP 2.12, HBA 3, HBD 0, PSA 35.53, QED 0.8
Compound (SMILES): Cc1noc(=O)c2ccc(NC(=O)C(O)(CC3(CC(C)C)CCCc4ccccc43)C(F)(F)F)cc12
InChIKey: PKXRAZXSGIAQRD-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at GR assessed as ability to antagonize dexamethasone-induced MMTV luciferase reporter gene transactivation in human A549 cells
Measurement: IC50 = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 502.53, ALogP 5.44, HBA 5, HBD 2, PSA 92.43, QED 0.47
Compound (SMILES): Cc1noc(=O)c2ccc(NC(=O)C(O)(CC3(C4CCC4)CCCc4ccccc43)C(F)(F)F)cc12
InChIKey: WJXSYOTZHCLCSU-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at GR assessed as ability to antagonize dexamethasone-induced MMTV luciferase reporter gene transactivation in human A549 cells
Measurement: IC50 = 165.96 nM (pChEMBL 6.78000020980835)
Descriptors: MW 500.52, ALogP 5.19, HBA 5, HBD 2, PSA 92.43, QED 0.5
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc2c(c1)nc(-c1ccccc1)n2Cc1ccc(S(C)(=O)=O)cc1
InChIKey: OJVARHYUTXXZJR-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Activity at GHS receptor by calcium flux assay in CHO-K cells
Measurement: IC50 = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 498.61, ALogP 4.34, HBA 8, HBD 2, PSA 129.78, QED 0.36
Compound (SMILES): CC(=O)Nc1ccc(-c2c(N)nc(N)nc2COCc2ccccc2)cc1
InChIKey: RHVHGEHIJUENCE-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of [125I]ghrelin binding to GHS receptor in CHO-K cells
Measurement: IC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 363.42, ALogP 2.98, HBA 6, HBD 3, PSA 116.15, QED 0.62
Compound (SMILES): CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(NC(=O)C(F)(F)F)ccc3N2)c(O)c2cccnc21
InChIKey: KNEKSMVWWZOOIM-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b NS5B RNA polymerase
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 523.49, ALogP 3.21, HBA 8, HBD 3, PSA 142.75, QED 0.47
Compound (SMILES): CCC[C@H](CC1(C(=O)NC2(CO)Cc3ccccc3C2)CCCC1)C(=O)O
InChIKey: WRLJDWUKTUNXCU-GOSISDBHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of dog ACE
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 373.49, ALogP 3.08, HBA 3, HBD 3, PSA 86.63, QED 0.65
Compound (SMILES): CCC[C@@H](CC1(C(=O)Nc2nnc(C)s2)CCCC1)C(=O)O
InChIKey: FEIWTOVFMGPLGF-NSHDSACASA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of dog NEP
Measurement: IC50 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 325.43, ALogP 3.24, HBA 5, HBD 2, PSA 92.18, QED 0.8
Compound (SMILES): CCC[C@@H](CC1(C(=O)Nc2nnc(CC)s2)CCCC1)C(=O)O
InChIKey: FWXXCSISWQQOGS-NSHDSACASA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of human ECE1
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 339.46, ALogP 3.49, HBA 5, HBD 2, PSA 92.18, QED 0.76
Compound (SMILES): CCCNc1ccnc(NC(=O)C2(CC(CCC)C(=O)O)CCCC2)n1
InChIKey: REUQZHBGAKLLHL-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of dog NEP
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 362.47, ALogP 3.69, HBA 5, HBD 3, PSA 104.21, QED 0.59
Compound (SMILES): Cc1noc(=O)c2ccc(NC(=O)C(O)(CC3CCCc4ccc([N+](=O)[O-])cc43)C(F)(F)F)cc12
InChIKey: BGMFAXNBXUEDNN-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of fluorescent-labeled Dexamethasone binding to GR
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 491.42, ALogP 4.15, HBA 7, HBD 2, PSA 135.57, QED 0.4
Compound (SMILES): CO[C@@H]1C(=O)CCC[C@H]1OCc1ccccc1
InChIKey: DYTJVAAUNQMVGF-ZIAGYGMSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of beta amyloid protein 42
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 234.29, ALogP 2.34, HBA 3, HBD 0, PSA 35.53, QED 0.8
Compound (SMILES): CO[C@@H]1CCCC(=O)[C@H]1OCc1ccccc1
InChIKey: KUAHCCGAHBFAKU-ZIAGYGMSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of beta amyloid protein 42
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 234.29, ALogP 2.34, HBA 3, HBD 0, PSA 35.53, QED 0.8
Compound (SMILES): CO[C@@H]1C(=O)CCC[C@H]1O
InChIKey: PMBCCHNWYNJOCF-VDTYLAMSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of beta amyloid protein 42
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 144.17, ALogP 0.12, HBA 3, HBD 1, PSA 46.53, QED 0.57
Compound (SMILES): CCCCc1ccnc(NC(=O)C2(CC(CCC)C(=O)O)CCCC2)c1
InChIKey: ZRGPBCADUOKTDJ-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of dog NEP
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 360.5, ALogP 4.81, HBA 3, HBD 2, PSA 79.29, QED 0.63
Compound (SMILES): Cc1noc(=O)c2ccc(NC(=O)C(O)(CC3(C(C)(C)C)CCCc4ccccc43)C(F)(F)F)cc12
InChIKey: IRSUPDYKRXRIPH-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at GR assessed as ability to antagonize dexamethasone-induced MMTV luciferase reporter gene transactivation in human A549 cells
Measurement: IC50 = 776.25 nM (pChEMBL 6.110000133514404)
Descriptors: MW 502.53, ALogP 5.44, HBA 5, HBD 2, PSA 92.43, QED 0.5
Compound (SMILES): Cc1noc(=O)c2ccc(NC(=O)[C@](O)(C[C@@]3(C4CCCC4)CCCc4ccccc43)C(F)(F)F)cc12
InChIKey: YSPWEELHUIIWRT-KAYWLYCHSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at GR assessed as ability to antagonize dexamethasone-induced MMTV luciferase reporter gene transactivation in human A549 cells
Measurement: IC50 = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 514.54, ALogP 5.58, HBA 5, HBD 2, PSA 92.43, QED 0.46
Compound (SMILES): CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(OCC(=O)N(C)C)ccc3N2)c(O)c2cccnc21
InChIKey: WNFKBJJMSYJHJP-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b NS5B RNA polymerase
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 513.58, ALogP 2.18, HBA 9, HBD 2, PSA 143.19, QED 0.49
Compound (SMILES): CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(NS(=O)(=O)c4ccccc4)ccc3N2)c(O)c2cccnc21
InChIKey: CPLQQJNXYJHRQS-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b NS5B RNA polymerase
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 567.65, ALogP 3.51, HBA 9, HBD 3, PSA 159.82, QED 0.31
Compound (SMILES): CCCC(CC1(c2nnc(-c3ccc(=O)n(Cc4ccccc4)c3)o2)CCCC1)C(=O)O
InChIKey: QEPHHSAYCFTKNW-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of dog NEP
Measurement: IC50 = 1139 nM (pChEMBL 5.940000057220459)
Descriptors: MW 435.52, ALogP 4.65, HBA 6, HBD 1, PSA 98.22, QED 0.53
Compound (SMILES): CCC[C@@H](CC1(C(=O)NC2(CO)Cc3ccccc3C2)CCCC1)C(=O)O
InChIKey: WRLJDWUKTUNXCU-SFHVURJKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of dog ACE
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 373.49, ALogP 3.08, HBA 3, HBD 3, PSA 86.63, QED 0.65
Compound (SMILES): CCCC(CC1(C(=O)Nc2ccc(OC)nn2)CCCC1)C(=O)O
InChIKey: QDYXCIGMBHIKDP-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of dog NEP
Measurement: IC50 = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 335.4, ALogP 2.88, HBA 5, HBD 2, PSA 101.41, QED 0.76
Compound (SMILES): O=C1NCCc2cc(Br)c(O)c(c2)Oc2ccc(cc2Br)CCNC(=O)/C(=N\O)Cc2cc(Br)c(O)c(c2)Oc2c(Br)cc(cc2Br)C/C1=N/O
InChIKey: UXXAEQAYQWEARL-ATXSJROWSA-N
Target: Ryanodine receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21817
Assay: Binding affinity to RYR1 channels by calcium mobilization assay
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 1019.13
Compound (SMILES): Cc1noc(=O)c2ccc(NC(=O)C(O)(CC3CCCc4cc(F)ccc43)C(F)(F)F)cc12
InChIKey: IFVFBECHNMWWHJ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of fluorescent-labeled Dexamethasone binding to GR
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 464.42, ALogP 4.38, HBA 5, HBD 2, PSA 92.43, QED 0.56
Compound (SMILES): Cc1noc(=O)c2ccc(NC(=O)C(O)(CC3CCCc4ccc(F)cc43)C(F)(F)F)cc12
InChIKey: UIXFEXVEYQTVJF-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of fluorescent-labeled Dexamethasone binding to GR
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 464.42, ALogP 4.38, HBA 5, HBD 2, PSA 92.43, QED 0.56
Compound (SMILES): O=C(OCc1ccccc1)N1CCCC(O)C1Cc1ccccc1
InChIKey: SFBIVCDKOUWRMB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of beta amyloid protein 40
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.41, ALogP 3.39, HBA 3, HBD 1, PSA 49.77, QED 0.94
Compound (SMILES): COC(=O)N1CCCC(O)C1Cc1ccccc1
InChIKey: POSDQRWCKDKZRZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of beta amyloid protein 40
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 249.31, ALogP 1.82, HBA 3, HBD 1, PSA 49.77, QED 0.87
Compound (SMILES): CCCC(CC1(C(=O)Nc2cc(Cc3ccccc3)ccn2)CCCC1)C(=O)O
InChIKey: TZGRGYIVZRTXNF-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of dog NEP
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 394.52, ALogP 5.06, HBA 3, HBD 2, PSA 79.29, QED 0.62
Compound (SMILES): CCCC(CC1(C(=O)Nc2ccc(=O)n(Cc3ccccc3)c2)CCCC1)C(=O)O
InChIKey: RHGOAASQRMLTGQ-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of dog NEP
Measurement: IC50 = 313 nM (pChEMBL 6.5)
Descriptors: MW 410.51, ALogP 4.29, HBA 4, HBD 2, PSA 88.4, QED 0.65
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CSCCCCSC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N1
InChIKey: BPAQPSPAKQECRH-SYAJIYQZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 576.83, ALogP 2.43, HBA 8, HBD 5, PSA 145.86, QED 0.28
Compound (SMILES): Cc1noc(=O)c2ccc(NC(=O)C(O)(CC3(C4CCCCC4)CCCc4ccccc43)C(F)(F)F)cc12
InChIKey: UBPAEOZKMWKAHS-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at GR assessed as ability to antagonize dexamethasone-induced MMTV luciferase reporter gene transactivation in human A549 cells
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 528.57, ALogP 5.97, HBA 5, HBD 2, PSA 92.43, QED 0.43
Compound (SMILES): CNC(=O)COc1ccc2c(c1)S(=O)(=O)NC(c1c(O)c3cccnc3n(CCC(C)C)c1=O)=N2
InChIKey: LGMNUQUKYFHEGD-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b NS5B RNA polymerase
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 499.55, ALogP 1.64, HBA 9, HBD 3, PSA 151.98, QED 0.45
Compound (SMILES): CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(NS(=O)(=O)C(C)C)ccc3N2)c(O)c2cccnc21
InChIKey: RVXAJFQEHULQHB-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b NS5B RNA polymerase
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 533.63, ALogP 2.86, HBA 9, HBD 3, PSA 159.82, QED 0.42
Compound (SMILES): CCCC(CC1(c2nnc(Cc3ccccc3)o2)CCCC1)C(=O)O
InChIKey: CKKKRJHYWGUIIV-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of dog NEP
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 342.44, ALogP 4.36, HBA 4, HBD 1, PSA 76.22, QED 0.77
Compound (SMILES): OB1OCc2ccccc21
InChIKey: XOQABDOICLHPIS-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida glabrata CBS 138
UniProt: Q6FTL6
Assay: Inhibition of Candida glabrata Nce103 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 133.94
Compound (SMILES): OB1OCc2cc(F)ccc21
InChIKey: LFQDNHWZDQTITF-UHFFFAOYSA-N
Target: Leucine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P26637
Assay: Inhibition of Saccharomyces cerevisiae cytoplasmic leucyl-tRNA synthetase after 20 mins
Measurement: Ki = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 151.93
Compound (SMILES): CCCN(CCc1c[nH]c2ccc(F)cc12)C1COc2c(F)ccc(C(N)=O)c2C1
InChIKey: UTWODMYAWGDPAE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 413.47, ALogP 3.8, HBA 3, HBD 2, PSA 71.35, QED 0.62
Compound (SMILES): O=C([O-])C1=CS[C@@H]2/C(=C\c3cc4n(n3)CCNC4)C(=O)N12.[Na+]
InChIKey: KPLQWZHWLPLTOU-WBFSQFMTSA-M
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteroides fragilis
UniProt: P25910
Assay: Inhibition of Bacteroides fragilis CcrA
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 304.33, ALogP 0.21, HBA 6, HBD 2, PSA 87.46, QED 0.6
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CSC/C=C/CS[C@H]2CNCC[C@H]2C(=O)N[C@@H](C)C(=O)N1
InChIKey: LDEJWKJPGCUIHM-PXEGCOJBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 514.76, ALogP 1.29, HBA 7, HBD 5, PSA 119.56, QED 0.26
Compound (SMILES): CCOc1nc(C(=O)NCc2cc(OC)ccc2OC)cc(N)c1C#N
InChIKey: OYPFBHGNPRGZHS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 356.38, ALogP 1.88, HBA 7, HBD 2, PSA 119.49, QED 0.78
Compound (SMILES): CN1C2CCC1C1COC(=O)CCCCCCCC(=O)Nc3ccc(cc3)C1C2
InChIKey: VSVUJKJXMNJRFE-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 398.55, ALogP 4.48, HBA 4, HBD 1, PSA 58.64, QED 0.65
Compound (SMILES): CN1C2CCC1C1COC(=O)CCCCCCCCC(=O)Nc3ccc(cc3)C1C2
InChIKey: ZVUBOJJCNXGQFS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from human 5HTT
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 412.57, ALogP 4.87, HBA 4, HBD 1, PSA 58.64, QED 0.62
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@@H](OCc2ccc3ccccc3c2)C[C@@H]1CCCN=C(N)N
InChIKey: NSMUITYTUDRYSP-ZWDYZTTJSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3R transfected in HEK293 cells
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 652.8, ALogP 2.58, HBA 6, HBD 5, PSA 180.82, QED 0.07
Compound (SMILES): N=C(N)NCCC[C@H]1C[C@H](OCc2ccc3ccccc3c2)CN1C(=O)[C@@H](Cc1ccccc1)NC(=O)C1Cc2ccccc2CN1
InChIKey: GBTCAHLJDYHAKJ-BOYZONONSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3R transfected in HEK293 cells
Measurement: EC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 632.81, ALogP 4.03, HBA 5, HBD 5, PSA 132.57, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@H]1C[C@H](OCc2ccc3ccccc3c2)CN1C(=O)[C@@H](Cc1ccccc1)NC(=O)C1CCCCN1
InChIKey: AIBOPTDBFGOAQA-ZELYBYEASA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3R transfected in HEK293 cells
Measurement: EC50 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 584.76, ALogP 3.46, HBA 5, HBD 5, PSA 132.57, QED 0.13
Compound (SMILES): NC(=O)C[C@H](N)C(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@@H](OCc2ccc3ccccc3c2)C[C@@H]1CCCN=C(N)N
InChIKey: MNJTTYMJKZNPFK-LAJGZZDBSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3R transfected in HEK293 cells
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 587.73, ALogP 1.31, HBA 6, HBD 5, PSA 192.15, QED 0.11
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@@H](OCc2ccc3ccccc3c2)C[C@H]1CCCN=C(N)N
InChIKey: OJPUSZQXDWHXOL-JTOATLMJSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of europium labeled NDP-alpha-MSH from human MC1R expressed in HEK293 cells
Measurement: Ki = 2454 nM (pChEMBL 5.610000133514404)
Descriptors: MW 678.83, ALogP 3.56, HBA 6, HBD 5, PSA 172.37, QED 0.07
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@@H](OCc2ccc3ccccc3c2)C[C@H]1CCCN=C(N)N
InChIKey: NSMUITYTUDRYSP-JDIHBLRXSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3R transfected in HEK293 cells
Measurement: EC50 = 1134 nM (pChEMBL 5.949999809265137)
Descriptors: MW 652.8, ALogP 2.58, HBA 6, HBD 5, PSA 180.82, QED 0.07
Compound (SMILES): N=C(N)NCCC[C@@H]1C[C@H](OCc2ccc3ccccc3c2)CN1C(=O)[C@@H](Cc1ccccc1)NC(=O)C1Cc2ccccc2CN1
InChIKey: GBTCAHLJDYHAKJ-HXWWAPRJSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3R transfected in HEK293 cells
Measurement: EC50 = 3152 nM (pChEMBL 5.5)
Descriptors: MW 632.81, ALogP 4.03, HBA 5, HBD 5, PSA 132.57, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@@H]1C[C@H](OCc2ccc3ccccc3c2)CN1C(=O)[C@@H](Cc1ccccc1)NC(=O)C1CCCCN1
InChIKey: AIBOPTDBFGOAQA-VHBSPPJTSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3R transfected in HEK293 cells
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 584.76, ALogP 3.46, HBA 5, HBD 5, PSA 132.57, QED 0.13
Compound (SMILES): O=c1c(Cn2ccnc2)c(-c2ccccc2)oc2ccccc12
InChIKey: CAKKGEJFZFTSEV-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human adrenal corticoid CYP11B1 expressed in chinese hamster V79 MZh cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 302.33, ALogP 3.7, HBA 4, HBD 0, PSA 48.03, QED 0.58
Compound (SMILES): O=c1c(Cn2ccnc2)c(-c2ccc([N+](=O)[O-])cc2)oc2ccccc12
InChIKey: QRPSGPSYOIPDIF-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human adrenal corticoid CYP11B1 expressed in chinese hamster V79 MZh cells
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 347.33, ALogP 3.61, HBA 6, HBD 0, PSA 91.17, QED 0.42
Compound (SMILES): CCCCNC(=O)Oc1ccc(-c2nccs2)cc1
InChIKey: HIQUBTZOYOZSPC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of Wistar rat brain FAAH
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 276.36, ALogP 3.7, HBA 4, HBD 1, PSA 51.22, QED 0.85
Compound (SMILES): O=C(CSc1nnnn1-c1ccc(O)cc1)c1ccc(F)cc1
InChIKey: WROGOTHXLJWPOD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 330.34, ALogP 2.48, HBA 7, HBD 1, PSA 80.9, QED 0.57
Compound (SMILES): CCCN(CCCCc1c[nH]c2ccc(F)cc12)C1COc2c(F)ccc(C(N)=O)c2C1
InChIKey: AWTICCZHEMZKBF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 441.52, ALogP 4.58, HBA 3, HBD 2, PSA 71.35, QED 0.48
Compound (SMILES): NC(=O)c1ccc(F)c2c1CC(N(CCc1c[nH]c3ccc(F)cc13)CC1CC1)CO2
InChIKey: TWAQVUKMYNLEQM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 425.48, ALogP 3.8, HBA 3, HBD 2, PSA 71.35, QED 0.6
Compound (SMILES): O=C([O-])C1=CS[C@@H]2/C(=C\c3cc4n(n3)CCCO4)C(=O)N12.[Na+]
InChIKey: DUZDUHWRVNZELT-VTYRZHMASA-M
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteroides fragilis
UniProt: P25910
Assay: Inhibition of Bacteroides fragilis CcrA
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 305.32, ALogP 0.89, HBA 6, HBD 1, PSA 84.66, QED 0.65
Compound (SMILES): O=C([O-])C1=CS[C@@H]2/C(=C/c3cn4c(n3)CSCC4)C(=O)N12.[Na+]
InChIKey: HHGFWQVGBHTXHX-COUKRICUSA-M
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteroides fragilis
UniProt: P25910
Assay: Inhibition of Bacteroides fragilis CcrA
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 321.38, ALogP 1.35, HBA 6, HBD 1, PSA 75.43, QED 0.65
Compound (SMILES): CCCCNC(=O)[C@@H](NC(=O)[C@H](C)C[C@H](O)[C@@H]1CSC/C=C\CSC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N1)C(C)C
InChIKey: YFVXRNZNJJXEKV-XXMMLETASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE
Measurement: IC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 673.94, ALogP 2.35, HBA 9, HBD 6, PSA 174.96, QED 0.14
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)NC(=O)[C@H](C)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: XKYMZQTXPYJTEU-QHTGUUQRSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild type HIV1 integrase 3' processing activity
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 1337.57
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: CNHRBELCJCTUML-NGTAMTFRSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild type HIV1 integrase 3' processing activity
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 795.04, ALogP 1.68, HBA 9, HBD 9, PSA 260.86, QED 0.07
Compound (SMILES): CN1C2CCC1C1COC(=O)CCCCCCCCCCC(=O)Nc3ccc(cc3)C1C2
InChIKey: KZXIQLJNAIYPLZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from human 5HTT
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 440.63, ALogP 5.65, HBA 4, HBD 1, PSA 58.64, QED 0.53
Compound (SMILES): CN1C2CCC1C1COC(=O)Cc3ccc(cc3)CC(=O)Nc3ccc(cc3)C1C2
InChIKey: MTTQVAJJGOFFBH-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 404.51, ALogP 3.53, HBA 4, HBD 1, PSA 58.64, QED 0.68
Compound (SMILES): NC(=O)C[C@H](N)C(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@@H](OCc2ccc3ccccc3c2)C[C@H]1CCCN=C(N)N
InChIKey: MNJTTYMJKZNPFK-WXIAYYLYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3R transfected in HEK293 cells
Measurement: EC50 = 2986 nM (pChEMBL 5.53000020980835)
Descriptors: MW 587.73, ALogP 1.31, HBA 6, HBD 5, PSA 192.15, QED 0.11
Compound (SMILES): O=c1c(Cn2ccnc2)c(-c2ccc(Br)cc2)oc2ccccc12
InChIKey: VPZRWXUJDQPWSY-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human adrenal corticoid CYP11B1 expressed in chinese hamster V79 MZh cells
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 381.23, ALogP 4.47, HBA 4, HBD 0, PSA 48.03, QED 0.53
Compound (SMILES): N#Cc1ccc(-c2oc3ccccc3c(=O)c2Cn2ccnc2)cc1
InChIKey: IOBDYJIIOAQKGQ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19
Measurement: IC50 = 69.18 nM (pChEMBL 7.159999847412109)
Descriptors: MW 327.34, ALogP 3.58, HBA 5, HBD 0, PSA 71.82, QED 0.58