lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccccc1SC1=C(O)CC(COc2ccc3ccccc3c2)(c2ccccc2)OC1=O
InChIKey: ZFJWVOKAQZASCL-UHFFFAOYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Human immunodeficiency virus 1 protease using Lys-Ala-Arg-Val-Leu-Phe(NO2)-Glu-Ala-Met as substrate
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 468.57, ALogP 6.93, HBA 5, HBD 1, PSA 55.76, QED 0.31
Compound (SMILES): CCc1ccccc1SC1=C(O)CC(COc2ccc3ccccc3c2)(c2ccccc2)OC1=O
InChIKey: YHOLPUMDKAKKBO-UHFFFAOYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Human immunodeficiency virus 1 protease using Lys-Ala-Arg-Val-Leu-Phe(NO2)-Glu-Ala-Met as substrate
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 482.6, ALogP 7.19, HBA 5, HBD 1, PSA 55.76, QED 0.28
Compound (SMILES): O=C1OC(COc2ccc3ccccc3c2)(c2ccccc2)CC(O)=C1Sc1ccccc1Cl
InChIKey: AAHDVRRKEJZSPG-UHFFFAOYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Human immunodeficiency virus 1 protease using Lys-Ala-Arg-Val-Leu-Phe(NO2)-Glu-Ala-Met as substrate
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 488.99, ALogP 7.28, HBA 5, HBD 1, PSA 55.76, QED 0.29
Compound (SMILES): Cc1ccc(C)c(SC2=C(O)CC(COc3ccc4ccccc4c3)(c3ccccc3)OC2=O)c1
InChIKey: SDLUBNRGTCFRRE-UHFFFAOYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Human immunodeficiency virus 1 protease using Lys-Ala-Arg-Val-Leu-Phe(NO2)-Glu-Ala-Met as substrate
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 482.6, ALogP 7.24, HBA 5, HBD 1, PSA 55.76, QED 0.29
Compound (SMILES): CCOc1ccc(OCC)c(SC2=C(O)CC(COc3ccc4ccccc4c3)(c3ccccc3)OC2=O)c1
InChIKey: UJZWMBMCZFBXLX-UHFFFAOYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Human immunodeficiency virus 1 protease using Lys-Ala-Arg-Val-Leu-Phe(NO2)-Glu-Ala-Met as substrate
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 542.65, ALogP 7.42, HBA 7, HBD 1, PSA 74.22, QED 0.21
Compound (SMILES): O=C1OC(COc2ccc3ccccc3c2)(c2ccccc2)CC(O)=C1SCc1ccccc1
InChIKey: ZFRBLOWSLWKEOB-UHFFFAOYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Human immunodeficiency virus 1 protease using Lys-Ala-Arg-Val-Leu-Phe(NO2)-Glu-Ala-Met as substrate
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 468.57, ALogP 6.76, HBA 5, HBD 1, PSA 55.76, QED 0.3
Compound (SMILES): Cc1ccc(C(C)C)c(SC2=C(O)CC(CCc3ccccc3)(C(C)C)OC2=O)c1
InChIKey: GVFPDUARCHQQKB-UHFFFAOYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Human immunodeficiency virus 1 protease using Lys-Ala-Arg-Val-Leu-Phe(NO2)-Glu-Ala-Met as substrate
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 424.61, ALogP 6.95, HBA 4, HBD 1, PSA 46.53, QED 0.49
Compound (SMILES): O=C(O)CCCCC1(CCc2ccccc2)CC(O)=C(SCCc2ccccc2)C(=O)O1
InChIKey: PPBHYGYYEHHOBK-UHFFFAOYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Human immunodeficiency virus 1 protease using Lys-Ala-Arg-Val-Leu-Phe(NO2)-Glu-Ala-Met as substrate
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 454.59, ALogP 5.7, HBA 5, HBD 2, PSA 83.83, QED 0.32
Compound (SMILES): O=C1OC(CSc2ccccc2)(c2ccccc2)CC(O)=C1Sc1ccccc1
InChIKey: OLBDFXOVELREJY-UHFFFAOYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Human immunodeficiency virus 1 protease using Lys-Ala-Arg-Val-Leu-Phe(NO2)-Glu-Ala-Met as substrate
Measurement: IC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 420.56, ALogP 6.18, HBA 5, HBD 1, PSA 46.53, QED 0.38
Compound (SMILES): Cc1ccccc1SC1=C(O)CC(CSc2ccccc2)(c2ccccc2)OC1=O
InChIKey: XPJWTZPVLSOVJC-UHFFFAOYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Human immunodeficiency virus 1 protease using Lys-Ala-Arg-Val-Leu-Phe(NO2)-Glu-Ala-Met as substrate
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 434.58, ALogP 6.49, HBA 5, HBD 1, PSA 46.53, QED 0.35
Compound (SMILES): CCc1ccccc1SC1=C(O)CC(CSc2ccccc2)(c2ccccc2)OC1=O
InChIKey: WGYGOCYUZALTBZ-UHFFFAOYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Human immunodeficiency virus 1 protease using Lys-Ala-Arg-Val-Leu-Phe(NO2)-Glu-Ala-Met as substrate
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 448.61, ALogP 6.75, HBA 5, HBD 1, PSA 46.53, QED 0.32
Compound (SMILES): O=C1OC(CSc2ccccc2)(c2ccccc2)CC(O)=C1Sc1ccccc1Cl
InChIKey: KRUUFSOXGAHDLC-UHFFFAOYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Human immunodeficiency virus 1 protease using Lys-Ala-Arg-Val-Leu-Phe(NO2)-Glu-Ala-Met as substrate
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 455, ALogP 6.84, HBA 5, HBD 1, PSA 46.53, QED 0.33
Compound (SMILES): Cc1ccc(C)c(SC2=C(O)CC(CSc3ccccc3)(c3ccccc3)OC2=O)c1
InChIKey: KTLRLFNQHLLOKM-UHFFFAOYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Human immunodeficiency virus 1 protease using Lys-Ala-Arg-Val-Leu-Phe(NO2)-Glu-Ala-Met as substrate
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 448.61, ALogP 6.8, HBA 5, HBD 1, PSA 46.53, QED 0.33
Compound (SMILES): CCOc1ccc(OCC)c(SC2=C(O)CC(CSc3ccccc3)(c3ccccc3)OC2=O)c1
InChIKey: YTTYAAGWMUDQCW-UHFFFAOYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Human immunodeficiency virus 1 protease using Lys-Ala-Arg-Val-Leu-Phe(NO2)-Glu-Ala-Met as substrate
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 508.66, ALogP 6.98, HBA 7, HBD 1, PSA 64.99, QED 0.23
Compound (SMILES): O=C1OC(CSc2ccccc2)(c2ccccc2)CC(O)=C1SCc1ccccc1
InChIKey: LOAYVQAOZDEYJY-UHFFFAOYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Human immunodeficiency virus 1 protease using Lys-Ala-Arg-Val-Leu-Phe(NO2)-Glu-Ala-Met as substrate
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 434.58, ALogP 6.32, HBA 5, HBD 1, PSA 46.53, QED 0.35
Compound (SMILES): O=C1OC(COc2cccc3ccccc23)(c2ccccc2)CC(O)=C1Sc1ccccc1
InChIKey: GSZOXZNGNIUWGK-UHFFFAOYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Human immunodeficiency virus 1 protease using Lys-Ala-Arg-Val-Leu-Phe(NO2)-Glu-Ala-Met as substrate
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 454.55, ALogP 6.62, HBA 5, HBD 1, PSA 55.76, QED 0.33
Compound (SMILES): Cc1ccccc1SC1=C(O)CC(COc2cccc3ccccc23)(c2ccccc2)OC1=O
InChIKey: QJGRIRLALJNNRB-UHFFFAOYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Human immunodeficiency virus 1 protease using Lys-Ala-Arg-Val-Leu-Phe(NO2)-Glu-Ala-Met as substrate
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 468.57, ALogP 6.93, HBA 5, HBD 1, PSA 55.76, QED 0.31
Compound (SMILES): CCc1ccccc1SC1=C(O)CC(COc2cccc3ccccc23)(c2ccccc2)OC1=O
InChIKey: PGSJAZMVCURUQU-UHFFFAOYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Human immunodeficiency virus 1 protease using Lys-Ala-Arg-Val-Leu-Phe(NO2)-Glu-Ala-Met as substrate
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 482.6, ALogP 7.19, HBA 5, HBD 1, PSA 55.76, QED 0.28
Compound (SMILES): O=C1OC(COc2cccc3ccccc23)(c2ccccc2)CC(O)=C1Sc1ccccc1Cl
InChIKey: JXHGOILFELEHAT-UHFFFAOYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Human immunodeficiency virus 1 protease using Lys-Ala-Arg-Val-Leu-Phe(NO2)-Glu-Ala-Met as substrate
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 488.99, ALogP 7.28, HBA 5, HBD 1, PSA 55.76, QED 0.29
Compound (SMILES): CCN(CC)c1nc(C)c([N+](=O)[O-])c(NC(=S)Nc2ccc(C)c(Cl)c2)n1
InChIKey: WNLNTJKWTHPOMW-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of Homo sapiens (human) cyclophilin A PPIase activity expressed in Escherichia coli BL21(DE3) using Suc-AAPF-pNA as substrate measured after 6 secs for 20 secs by spectrophotometric analysis
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 408.92, ALogP 4.31, HBA 6, HBD 2, PSA 96.22, QED 0.41
Compound (SMILES): CCN(CC)c1nc(C)c([N+](=O)[O-])c(NC(=S)Nc2cccc(Br)c2)n1
InChIKey: YCRPQSFQAKPGBK-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of Homo sapiens (human) cyclophilin A PPIase activity expressed in Escherichia coli BL21(DE3) using Suc-AAPF-pNA as substrate measured after 6 secs for 20 secs by spectrophotometric analysis
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 439.34, ALogP 4.11, HBA 6, HBD 2, PSA 96.22, QED 0.39
Compound (SMILES): c1ccc(OCCNC2COCC(c3ccccc3)(c3ccccc3)O2)cc1
InChIKey: CRGXIJRGRFFYHX-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to adrenergic alpha1A receptor (unknown origin)
Measurement: Ki = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 375.47, ALogP 3.97, HBA 4, HBD 1, PSA 39.72, QED 0.63
Compound (SMILES): COc1cccc(OC)c1OCCNC1COCC(c2ccccc2)(c2ccccc2)O1
InChIKey: CPPNESLQAPIAFO-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to adrenergic alpha1A receptor (unknown origin)
Measurement: Ki = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 435.52, ALogP 3.99, HBA 6, HBD 1, PSA 58.18, QED 0.51
Compound (SMILES): COc1cccc(OC)c1OCCN[C@H]1C[C@@H](c2ccccc2)c2ccccc2O1
InChIKey: ZMENUTKFAQTYKL-GBXCKJPGSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to adrenergic alpha1A receptor (unknown origin)
Measurement: Ki = 0.05012 nM (pChEMBL 10.300000190734863)
Descriptors: MW 405.49, ALogP 4.61, HBA 5, HBD 1, PSA 48.95, QED 0.55
Compound (SMILES): COc1cccc(OC)c1OCCN[C@H]1C[C@H](c2ccccc2)c2ccccc2S1
InChIKey: BUACMQWTVWBBNW-HYBUGGRVSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to adrenergic alpha1A receptor (unknown origin)
Measurement: Ki = 2.344 nM (pChEMBL 8.630000114440918)
Descriptors: MW 421.56, ALogP 5.33, HBA 5, HBD 1, PSA 39.72, QED 0.5
Compound (SMILES): COc1cccc(OC)c1OCCN[C@H]1C[C@@H](c2ccccc2)c2ccccc2S1
InChIKey: BUACMQWTVWBBNW-GBXCKJPGSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to adrenergic alpha1A receptor (unknown origin)
Measurement: Ki = 0.08913 nM (pChEMBL 10.050000190734863)
Descriptors: MW 421.56, ALogP 5.33, HBA 5, HBD 1, PSA 39.72, QED 0.5
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@@H]1C(=O)c2ccccc2C[C@H]1c1ccccc1
InChIKey: PDAVXRWJDNCAQA-GOTSBHOMSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to adrenergic alpha1A receptor (unknown origin)
Measurement: Ki = 8.71 nM (pChEMBL 8.0600004196167)
Descriptors: MW 431.53, ALogP 4.51, HBA 5, HBD 1, PSA 56.79, QED 0.51
Compound (SMILES): COc1ccccc1N1CCN(CC2CO[C@@H](c3cccc4ccccc34)O2)CC1
InChIKey: ZPOXZVXRHXPTRT-GBAXHLBXSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to adrenergic alpha1A receptor (unknown origin)
Measurement: Ki = 36.31 nM (pChEMBL 7.440000057220459)
Descriptors: MW 404.51, ALogP 4.08, HBA 5, HBD 0, PSA 34.17, QED 0.64
Compound (SMILES): COc1ccccc1N1CCN(CC2CO[C@H](c3cccc4ccccc34)O2)CC1
InChIKey: ZPOXZVXRHXPTRT-KUXBLMNESA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to adrenergic alpha1A receptor (unknown origin)
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 404.51, ALogP 4.08, HBA 5, HBD 0, PSA 34.17, QED 0.64
Compound (SMILES): COc1ccccc1N1CCN(CC2CO[C@H](c3ccccc3)O2)CC1
InChIKey: MRKSHNBMDFJXRE-ZYZRXSCRSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to adrenergic alpha1A receptor (unknown origin)
Measurement: Ki = 28.84 nM (pChEMBL 7.539999961853027)
Descriptors: MW 354.45, ALogP 2.93, HBA 5, HBD 0, PSA 34.17, QED 0.82
Compound (SMILES): COc1ccccc1N1CCN(CC2COC3(CCCCC3)O2)CC1
InChIKey: PQIXPACOBOVXFY-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to adrenergic alpha1A receptor (unknown origin)
Measurement: Ki = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 346.47, ALogP 2.89, HBA 5, HBD 0, PSA 34.17, QED 0.84
Compound (SMILES): COc1cc2nc3c(c(N)c2cc1OC)CCC(CNC(=O)c1ccoc1)C3
InChIKey: URFTYZWWYGFIIW-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to adrenergic alpha1A receptor (unknown origin)
Measurement: Ki = 2570.4 nM (pChEMBL 5.590000152587891)
Descriptors: MW 381.43, ALogP 2.96, HBA 6, HBD 2, PSA 99.61, QED 0.7
Compound (SMILES): COc1cc2nc3c(c(N)c2cc1OC)CC(CNC(=O)c1ccoc1)C3
InChIKey: MXFRFAKAWOQMMJ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to adrenergic alpha1A receptor (unknown origin)
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 367.4, ALogP 2.57, HBA 6, HBD 2, PSA 99.61, QED 0.72
Compound (SMILES): COc1cc2nc3c(c(N)c2cc1OC)CCC(CNCOc1c(OC)cccc1OC)C3
InChIKey: ZKSFHGKLWAUISW-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to adrenergic alpha1A receptor (unknown origin)
Measurement: Ki = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 453.54, ALogP 3.58, HBA 8, HBD 2, PSA 97.09, QED 0.37
Compound (SMILES): COc1cccc(OC)c1OCCN[C@H]1CO[C@H](c2ccccc2)CO1
InChIKey: AZMXYPJIGNJSOZ-RBUKOAKNSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to adrenergic alpha1A receptor (unknown origin)
Measurement: Ki = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 359.42, ALogP 2.79, HBA 6, HBD 1, PSA 58.18, QED 0.73
Compound (SMILES): c1ccc(OCCN[C@H]2COC[C@H](c3ccccc3)O2)cc1
InChIKey: XRZGFATVHUXAGU-QZTJIDSGSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to adrenergic alpha1A receptor (unknown origin)
Measurement: Ki = 407.38 nM (pChEMBL 6.389999866485596)
Descriptors: MW 299.37, ALogP 2.77, HBA 4, HBD 1, PSA 39.72, QED 0.83
Compound (SMILES): COc1cccc(OC)c1OCCN[C@H]1COC[C@H](c2ccccc2)O1
InChIKey: DQYGZGICNZREJA-RTBURBONSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to adrenergic alpha1A receptor (unknown origin)
Measurement: Ki = 467.74 nM (pChEMBL 6.329999923706055)
Descriptors: MW 359.42, ALogP 2.79, HBA 6, HBD 1, PSA 58.18, QED 0.73
Compound (SMILES): c1ccc(OCCNC2COC(c3ccccc3)(c3ccccc3)CO2)cc1
InChIKey: FQBUFVUUAOIAFQ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to adrenergic alpha1A receptor (unknown origin)
Measurement: Ki = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 375.47, ALogP 3.97, HBA 4, HBD 1, PSA 39.72, QED 0.63
Compound (SMILES): COc1ccccc1OCCNC1COC(c2ccccc2)(c2ccccc2)CO1
InChIKey: OBHJTUAGGFZJNL-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to adrenergic alpha1A receptor (unknown origin)
Measurement: Ki = 74.13 nM (pChEMBL 7.130000114440918)
Descriptors: MW 405.49, ALogP 3.98, HBA 5, HBD 1, PSA 48.95, QED 0.57
Compound (SMILES): c1ccc(OCCN[C@H]2CO[C@H](c3ccccc3)CO2)cc1
InChIKey: HCAVXZVADQBRJP-ZWKOTPCHSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to adrenergic alpha1A receptor (unknown origin)
Measurement: Ki = 537.03 nM (pChEMBL 6.269999980926514)
Descriptors: MW 299.37, ALogP 2.77, HBA 4, HBD 1, PSA 39.72, QED 0.83
Compound (SMILES): CCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1[nH]cnc1Cl
InChIKey: DFVFTEOHTYJQPZ-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Inhibition of L-type calcium channel in Cavia porcellus (guinea pig) ileal SMC assessed as inhibition of 80 mM KCl-induced current
Measurement: IC50 = 436.52 nM (pChEMBL 6.360000133514404)
Descriptors: MW 353.81, ALogP 2.42, HBA 6, HBD 2, PSA 93.31, QED 0.79
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)C)C1c1[nH]cnc1Cl
InChIKey: NUMXDMNWFHYYJP-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Inhibition of L-type calcium channel in Cavia porcellus (guinea pig) ileal SMC assessed as inhibition of 80 mM KCl-induced current
Measurement: IC50 = 1862.09 nM (pChEMBL 5.730000019073486)
Descriptors: MW 367.83, ALogP 2.81, HBA 6, HBD 2, PSA 93.31, QED 0.8
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCC2CCCCC2)C1c1[nH]cnc1Cl
InChIKey: NWEUUAILIYXQCX-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Inhibition of L-type calcium channel in Cavia porcellus (guinea pig) ileal SMC assessed as inhibition of 80 mM KCl-induced current
Measurement: IC50 = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 407.9, ALogP 3.59, HBA 6, HBD 2, PSA 93.31, QED 0.72
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCc2ccccc2)C1c1[nH]cnc1Cl
InChIKey: DZSZDEOBQKOYMC-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Inhibition of L-type calcium channel in Cavia porcellus (guinea pig) ileal SMC assessed as inhibition of 80 mM KCl-induced current
Measurement: IC50 = 93.33 nM (pChEMBL 7.03000020980835)
Descriptors: MW 401.85, ALogP 3.21, HBA 6, HBD 2, PSA 93.31, QED 0.75
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCc2ccccc2)C1c1[nH]cnc1Cl
InChIKey: DMFGEMGHUTWAOQ-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Inhibition of L-type calcium channel in Cavia porcellus (guinea pig) ileal SMC assessed as inhibition of 80 mM KCl-induced current
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 415.88, ALogP 3.26, HBA 6, HBD 2, PSA 93.31, QED 0.7
Compound (SMILES): CCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1[nH]cnc1Cl
InChIKey: LYCKWJXPIMUUFZ-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Inhibition of L-type calcium channel in Cavia porcellus (guinea pig) ileal SMC assessed as inhibition of 80 mM KCl-induced current
Measurement: IC50 = 407.38 nM (pChEMBL 6.389999866485596)
Descriptors: MW 367.83, ALogP 2.81, HBA 6, HBD 2, PSA 93.31, QED 0.75
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1[nH]cnc1Cl
InChIKey: QDLSOIJBCSAARG-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Inhibition of L-type calcium channel in Cavia porcellus (guinea pig) ileal SMC assessed as inhibition of 80 mM KCl-induced current
Measurement: IC50 = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 325.75, ALogP 1.64, HBA 6, HBD 2, PSA 93.31, QED 0.82
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1[nH]cnc1Cl
InChIKey: LDEOVAHHWDPYJE-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Inhibition of L-type calcium channel in Cavia porcellus (guinea pig) ileal SMC assessed as inhibition of 80 mM KCl-induced current
Measurement: IC50 = 436.52 nM (pChEMBL 6.360000133514404)
Descriptors: MW 353.81, ALogP 2.42, HBA 6, HBD 2, PSA 93.31, QED 0.79
Compound (SMILES): CCOC(=O)C1=C(C)Oc2nc3c(c(N)c2[C@H]1c1cccc([N+](=O)[O-])c1)CCCC3
InChIKey: CNDPWIJZPHZPKX-SFHVURJKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrate after 15 min by Ellman's method
Measurement: IC50 = 1905.46 nM (pChEMBL 5.71999979019165)
Descriptors: MW 409.44, ALogP 3.81, HBA 7, HBD 1, PSA 117.58, QED 0.46
Compound (SMILES): CCOC(=O)C1=C(C)Oc2nc3c(c(N)c2[C@H]1c1ccccc1)CCC3
InChIKey: MLXUDSNEEBJDLN-KRWDZBQOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrate after 15 min by Ellman's method
Measurement: IC50 = 3890.45 nM (pChEMBL 5.409999847412109)
Descriptors: MW 350.42, ALogP 3.51, HBA 5, HBD 1, PSA 74.44, QED 0.86
Compound (SMILES): CCOC(=O)C1=C(C)Oc2nc3c(c(N)c2[C@H]1c1cccnc1OC)CCCC3
InChIKey: OUAVXZYSLKLYHJ-KRWDZBQOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrate after 15 min by Ellman's method
Measurement: IC50 = 3890.45 nM (pChEMBL 5.409999847412109)
Descriptors: MW 395.46, ALogP 3.31, HBA 7, HBD 1, PSA 96.56, QED 0.79
Compound (SMILES): CCOC(=O)C1=C(C)Oc2nc3c(c(N)c2[C@H]1c1cccnc1Br)CCCC3
InChIKey: FLPPJFMEXWGXBF-INIZCTEOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrate after 15 min by Ellman's method
Measurement: IC50 = 1862.09 nM (pChEMBL 5.730000019073486)
Descriptors: MW 444.33, ALogP 4.06, HBA 6, HBD 1, PSA 87.33, QED 0.57
Compound (SMILES): CCOC(=O)C1=C(C)Oc2nc3c(c(N)c2[C@H]1c1cccnc1Cl)CCCC3
InChIKey: ZBPUYRSHNGEABX-INIZCTEOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrate after 15 min by Ellman's method
Measurement: IC50 = 2137.96 nM (pChEMBL 5.670000076293945)
Descriptors: MW 399.88, ALogP 3.95, HBA 6, HBD 1, PSA 87.33, QED 0.62
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)Oc1nc3c(c(N)c1[C@H]2c1ccccc1)CCCC3
InChIKey: JBGJUCSUIRSSHA-IBGZPJMESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrate after 15 min by Ellman's method
Measurement: IC50 = 48977.88 nM (pChEMBL 4.309999942779541)
Descriptors: MW 374.48, ALogP 4.71, HBA 4, HBD 1, PSA 65.21, QED 0.78
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)Oc1nc3c(c(N)c1[C@H]2c1ccc(F)cc1)CCCC3
InChIKey: SYLIQOKJWDYHQG-IBGZPJMESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrate after 15 min by Ellman's method
Measurement: IC50 = 69183.1 nM (pChEMBL 4.159999847412109)
Descriptors: MW 392.47, ALogP 4.85, HBA 4, HBD 1, PSA 65.21, QED 0.75
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)Oc1nc3c(c(N)c1[C@H]2c1ccccc1C(F)(F)F)CCCC3
InChIKey: ADJBQLJNBOSHLI-IBGZPJMESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrate after 15 min by Ellman's method
Measurement: IC50 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 442.48, ALogP 5.73, HBA 4, HBD 1, PSA 65.21, QED 0.61
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)Oc1nc3c(c(N)c1[C@H]2c1cccc([N+](=O)[O-])c1)CCCC3
InChIKey: BUTRKOWGWNAFSX-IBGZPJMESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrate after 15 min by Ellman's method
Measurement: IC50 = 12022.64 nM (pChEMBL 4.920000076293945)
Descriptors: MW 419.48, ALogP 4.62, HBA 6, HBD 1, PSA 108.35, QED 0.56
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)Oc1nc3c(c(N)c1[C@H]2c1ccc([N+](=O)[O-])cc1)CCCC3
InChIKey: QHUDWVLMDWSXMB-IBGZPJMESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrate after 15 min by Ellman's method
Measurement: IC50 = 93325.43 nM (pChEMBL 4.03000020980835)
Descriptors: MW 419.48, ALogP 4.62, HBA 6, HBD 1, PSA 108.35, QED 0.56
Compound (SMILES): Cc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Oc3nc4c(c(N)c32)CCCC4)cc1
InChIKey: RQLQBIIHLRFEEX-FQEVSTJZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrate after 15 min by Ellman's method
Measurement: IC50 = 51286.14 nM (pChEMBL 4.289999961853027)
Descriptors: MW 388.51, ALogP 5.02, HBA 4, HBD 1, PSA 65.21, QED 0.74
Compound (SMILES): COc1ccccc1[C@H]1C2=C(CC(C)(C)CC2=O)Oc2nc3c(c(N)c21)CCCC3
InChIKey: YPDGYNZOSZWZSK-FQEVSTJZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrate after 15 min by Ellman's method
Measurement: IC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 404.51, ALogP 4.72, HBA 5, HBD 1, PSA 74.44, QED 0.78
Compound (SMILES): COc1cccc([C@H]2C3=C(CC(C)(C)CC3=O)Oc3nc4c(c(N)c32)CCCC4)c1
InChIKey: RRDVPTUOMIFNCL-FQEVSTJZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrate after 15 min by Ellman's method
Measurement: IC50 = 21379.62 nM (pChEMBL 4.670000076293945)
Descriptors: MW 404.51, ALogP 4.72, HBA 5, HBD 1, PSA 74.44, QED 0.78
Compound (SMILES): COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Oc3nc4c(c(N)c32)CCCC4)cc1
InChIKey: VVYFOYULCYLMAM-FQEVSTJZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrate after 15 min by Ellman's method
Measurement: IC50 = 40738.03 nM (pChEMBL 4.389999866485596)
Descriptors: MW 404.51, ALogP 4.72, HBA 5, HBD 1, PSA 74.44, QED 0.78
Compound (SMILES): CCOC(=O)C1=C(C)Nc2nc3c(c(N)c2[C@H]1c1ccccc1)CCCC3
InChIKey: POYFPBLOVRVCKS-SFHVURJKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrate after 15 min by Ellman's method
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 363.46, ALogP 3.94, HBA 5, HBD 2, PSA 77.24, QED 0.81
Compound (SMILES): CCOC(=O)C1=C(C)Nc2nc3c(c(N)c2[C@H]1c1ccc(F)cc1)CCCC3
InChIKey: RDDFBAPIHCKOCC-SFHVURJKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrate after 15 min by Ellman's method
Measurement: IC50 = 52.48 nM (pChEMBL 7.28000020980835)
Descriptors: MW 381.45, ALogP 4.08, HBA 5, HBD 2, PSA 77.24, QED 0.78
Compound (SMILES): CCOC(=O)C1=C(C)Nc2nc3c(c(N)c2[C@H]1c1ccccc1[N+](=O)[O-])CCCC3
InChIKey: OWDDOOZVDQHYQH-SFHVURJKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrate after 15 min by Ellman's method
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 408.46, ALogP 3.85, HBA 7, HBD 2, PSA 120.38, QED 0.45
Compound (SMILES): CCOC(=O)C1=C(C)Nc2nc3c(c(N)c2[C@H]1c1cccc([N+](=O)[O-])c1)CCCC3
InChIKey: CWDRVGKNJWGVJS-SFHVURJKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrate after 15 min by Ellman's method
Measurement: IC50 = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 408.46, ALogP 3.85, HBA 7, HBD 2, PSA 120.38, QED 0.45
Compound (SMILES): CCOC(=O)C1=C(C)Nc2nc3c(c(N)c2[C@H]1c1ccc([N+](=O)[O-])cc1)CCCC3
InChIKey: QTWUJCCPMWZOOB-SFHVURJKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrate after 15 min by Ellman's method
Measurement: IC50 = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 408.46, ALogP 3.85, HBA 7, HBD 2, PSA 120.38, QED 0.45
Compound (SMILES): CCOC(=O)C1=C(C)Nc2nc3c(c(N)c2[C@H]1c1ccc(C)cc1)CCCC3
InChIKey: QTVIWMLMXFVZIY-IBGZPJMESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrate after 15 min by Ellman's method
Measurement: IC50 = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 377.49, ALogP 4.25, HBA 5, HBD 2, PSA 77.24, QED 0.78
Compound (SMILES): CCOC(=O)C1=C(C)Nc2nc3c(c(N)c2[C@@H]1c1ccccc1OC)CCCC3
InChIKey: RYUHYOLRLQUVHQ-LJQANCHMSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrate after 15 min by Ellman's method
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 393.49, ALogP 3.95, HBA 6, HBD 2, PSA 86.47, QED 0.77
Compound (SMILES): CCOC(=O)C1=C(C)Nc2nc3c(c(N)c2[C@H]1c1cccc(OC)c1)CCCC3
InChIKey: SCKWNQRIZNNYFA-IBGZPJMESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrate after 15 min by Ellman's method
Measurement: IC50 = 61.66 nM (pChEMBL 7.210000038146973)
Descriptors: MW 393.49, ALogP 3.95, HBA 6, HBD 2, PSA 86.47, QED 0.77
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)Nc1nc3c(c(N)c1[C@H]2c1ccccc1)CCCC3
InChIKey: FAMHVKGFXMORCI-IBGZPJMESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrate after 15 min by Ellman's method
Measurement: IC50 = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 373.5, ALogP 4.74, HBA 4, HBD 2, PSA 68.01, QED 0.76
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)Nc1nc3c(c(N)c1[C@H]2c1ccc(F)cc1)CCCC3
InChIKey: PSKJUZDQNUFRGS-IBGZPJMESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrate after 15 min by Ellman's method
Measurement: IC50 = 537.03 nM (pChEMBL 6.269999980926514)
Descriptors: MW 391.49, ALogP 4.88, HBA 4, HBD 2, PSA 68.01, QED 0.73
Compound (SMILES): Cc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nc4c(c(N)c32)CCCC4)cc1
InChIKey: YHCILCVEQLWROP-FQEVSTJZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrate after 15 min by Ellman's method
Measurement: IC50 = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 387.53, ALogP 5.05, HBA 4, HBD 2, PSA 68.01, QED 0.72
Compound (SMILES): COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nc4c(c(N)c32)CCCC4)cc1
InChIKey: QTKZLZALZMVCJL-FQEVSTJZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrate after 15 min by Ellman's method
Measurement: IC50 = 218.78 nM (pChEMBL 6.659999847412109)
Descriptors: MW 403.53, ALogP 4.75, HBA 5, HBD 2, PSA 77.24, QED 0.76
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)Nc1nc3c(c(N)c1[C@H]2c1ccncc1)CCCC3
InChIKey: IJHGVZXPADVHCM-SFHVURJKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrate after 15 min by Ellman's method
Measurement: IC50 = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 374.49, ALogP 4.14, HBA 5, HBD 2, PSA 80.9, QED 0.78
Compound (SMILES): CCOC(=O)c1c(C)nc2nc3c(c(N)c2c1-c1ccc(C)cc1)CCCCC3
InChIKey: UCSBKUKETUKSSX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrate after 15 min by Ellman's method
Measurement: IC50 = 12882.5 nM (pChEMBL 4.889999866485596)
Descriptors: MW 389.5, ALogP 4.94, HBA 5, HBD 1, PSA 78.1, QED 0.51
Compound (SMILES): CCOC(=O)c1c(C)nc2nc3c(c(N)c2c1-c1ccccc1OC)CCCCC3
InChIKey: HNAVIKSKUJRFAB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrate after 15 min by Ellman's method
Measurement: IC50 = 21877.62 nM (pChEMBL 4.659999847412109)
Descriptors: MW 405.5, ALogP 4.64, HBA 6, HBD 1, PSA 87.33, QED 0.5
Compound (SMILES): CCOC(=O)c1c(C)nc2nc3c(c(N)c2c1-c1ccc(Cl)cc1)CCCCC3
InChIKey: GNYQUGTUGTVWGT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrate after 15 min by Ellman's method
Measurement: IC50 = 19054.61 nM (pChEMBL 4.71999979019165)
Descriptors: MW 409.92, ALogP 5.29, HBA 5, HBD 1, PSA 78.1, QED 0.47
Compound (SMILES): CCOC(=O)c1c(C)nc2nc3c(c(N)c2c1-c1cccc([N+](=O)[O-])c1)CCCCC3
InChIKey: PGBMTUBXBDSLQX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrate after 15 min by Ellman's method
Measurement: IC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 420.47, ALogP 4.54, HBA 7, HBD 1, PSA 121.24, QED 0.28
Compound (SMILES): CCOC(=O)c1c(C)nc2nc3c(c(N)c2c1-c1ccccc1)CCCCCC3
InChIKey: VRUOVISKRCYPCS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrate after 15 min by Ellman's method
Measurement: IC50 = 16982.44 nM (pChEMBL 4.769999980926514)
Descriptors: MW 389.5, ALogP 5.02, HBA 5, HBD 1, PSA 78.1, QED 0.64
Compound (SMILES): CCOC(=O)c1c(C)nc2nc3c(c(N)c2c1-c1ccc(OC)cc1)CCCCCC3
InChIKey: OYHDYZJZSSLBOR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrate after 15 min by Ellman's method
Measurement: IC50 = 16982.44 nM (pChEMBL 4.769999980926514)
Descriptors: MW 419.53, ALogP 5.03, HBA 6, HBD 1, PSA 87.33, QED 0.6
Compound (SMILES): CCOC(=O)C1=C(C)Oc2nc3c(c(N)c2[C@H]1c1ccncc1)CCC3
InChIKey: AGUVCUMUUYGWMV-INIZCTEOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrate after 15 min by Ellman's method
Measurement: IC50 = 6606.93 nM (pChEMBL 5.179999828338623)
Descriptors: MW 351.41, ALogP 2.91, HBA 6, HBD 1, PSA 87.33, QED 0.86
Compound (SMILES): CCOC(=O)C1=C(C)Oc2nc3c(c(N)c2[C@H]1c1cccs1)CCC3
InChIKey: FEQWGUNIXYEPOA-HNNXBMFYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrate after 15 min by Ellman's method
Measurement: IC50 = 27542.29 nM (pChEMBL 4.559999942779541)
Descriptors: MW 356.45, ALogP 3.58, HBA 6, HBD 1, PSA 74.44, QED 0.85
Compound (SMILES): CCOC(=O)C1=C(C)Oc2nc3c(c(N)c2[C@H]1c1ccc(OC)cc1)CCCC3
InChIKey: NJPVUJVNAWTZJX-IBGZPJMESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrate after 15 min by Ellman's method
Measurement: IC50 = 870.96 nM (pChEMBL 6.059999942779541)
Descriptors: MW 394.47, ALogP 3.91, HBA 6, HBD 1, PSA 83.67, QED 0.79
Compound (SMILES): CCOC(=O)C1=C(C)Oc2nc3c(c(N)c2[C@H]1c1ccncc1)CCCC3
InChIKey: BUGJFLXBRJKUKA-KRWDZBQOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrate after 15 min by Ellman's method
Measurement: IC50 = 3019.95 nM (pChEMBL 5.519999980926514)
Descriptors: MW 365.43, ALogP 3.3, HBA 6, HBD 1, PSA 87.33, QED 0.84
Compound (SMILES): NC(=O)c1ccc[n+](CC(=O)Nc2ccc(S(N)(=O)=O)cc2)c1.[Cl-]
InChIKey: GVHDHUGVPVLBMY-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of recombinant Homo sapiens (human) Hsp90 alpha ATPase activity assessed as inorganic phosphate release by malachite green colorimetric method
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 335.37, ALogP -0.64, HBA 4, HBD 3, PSA 136.23, QED 0.63
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(NC(=O)C[n+]2cccc(C(N)=O)c2)cc1.[Cl-]
InChIKey: PBNAEEJXTKDYBQ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of recombinant Homo sapiens (human) Hsp90 alpha ATPase activity assessed as inorganic phosphate release by malachite green colorimetric method
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 377.4, ALogP -0.46, HBA 5, HBD 3, PSA 139.31, QED 0.58
Compound (SMILES): O=C(C[n+]1ccccc1)NCc1ccccc1.[Cl-]
InChIKey: DERVILQCEYLGGA-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of recombinant Homo sapiens (human) Hsp90 alpha ATPase activity assessed as inorganic phosphate release by malachite green colorimetric method
Measurement: IC50 = 49600 nM (pChEMBL 4.300000190734863)
Descriptors: MW 227.29, ALogP 1.29, HBA 1, HBD 1, PSA 32.98, QED 0.78
Compound (SMILES): O=c1cc(-c2ccc([N+](=O)[O-])cc2)oc2c(CN3CCNCC3)cc(Cl)cc12
InChIKey: IUQHAUWGYWQSNY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin B (unknown origin) by Z-LYTE assay
Measurement: IC50 = 4840 nM (pChEMBL 5.320000171661377)
Descriptors: MW 399.83, ALogP 3.43, HBA 6, HBD 1, PSA 88.62, QED 0.53
Compound (SMILES): O=c1cc(-c2ccc([N+](=O)[O-])cc2)oc2c(Cn3ccnc3)cc(Cl)cc12
InChIKey: RYJICCRSIRVNDE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin B (unknown origin) by Z-LYTE assay
Measurement: IC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 381.77, ALogP 4.27, HBA 6, HBD 0, PSA 91.17, QED 0.39
Compound (SMILES): CCN(CC)Cc1cc(Cl)cc2c(=O)cc(-c3ccccc3Cl)oc12
InChIKey: SCWXUCKGXGHCHZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin B (unknown origin) by Z-LYTE assay
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 376.28, ALogP 5.61, HBA 3, HBD 0, PSA 33.45, QED 0.58
Compound (SMILES): O=c1cc(-c2ccc(Cl)cc2)oc2c(CN3CCOCC3)cc(Cl)cc12
InChIKey: DDPQHLJKHVZKDF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin B (unknown origin) by Z-LYTE assay
Measurement: IC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 390.27, ALogP 4.6, HBA 4, HBD 0, PSA 42.68, QED 0.66
Compound (SMILES): CCN(CC)Cc1cccc2c(=O)cc(-c3ccc([N+](=O)[O-])cc3)oc12
InChIKey: BAAKRDRUYYREGQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin B (unknown origin) by Z-LYTE assay
Measurement: IC50 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 352.39, ALogP 4.21, HBA 5, HBD 0, PSA 76.59, QED 0.49
Compound (SMILES): CN1CCN(Cc2cccc3c(=O)cc(-c4ccc([N+](=O)[O-])cc4)oc23)CC1
InChIKey: KNDAPUGROQKUGU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin B (unknown origin) by Z-LYTE assay
Measurement: IC50 = 8130 nM (pChEMBL 5.090000152587891)
Descriptors: MW 379.42, ALogP 3.12, HBA 6, HBD 0, PSA 79.83, QED 0.51
Compound (SMILES): CN1CCN(Cc2cc(Cl)cc3c(=O)cc(-c4ccc([N+](=O)[O-])cc4)oc23)CC1
InChIKey: KCMTZIRJDVAYMP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin B (unknown origin) by Z-LYTE assay
Measurement: IC50 = 6220 nM (pChEMBL 5.210000038146973)
Descriptors: MW 413.86, ALogP 3.77, HBA 6, HBD 0, PSA 79.83, QED 0.48
Compound (SMILES): O=C1c2cccc3c(Br)ccc(c23)C(=O)N1Cc1ccccc1
InChIKey: LTXFSFCKLPHRPP-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 using 7-ER as substrate in presence of NADPH by fluorescence based assay
Measurement: IC50 = 1.95 nM (pChEMBL 8.710000038146973)
Descriptors: MW 366.21, ALogP 4.4, HBA 2, HBD 0, PSA 37.38, QED 0.63
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)NC(C)C(=O)NO)cc1
InChIKey: FNRFZJFDQHKMHF-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE (unknown origin) using fluorogenic LAQAVRSSSR peptide as a substrate by fluorometric assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 312.35, ALogP 0.26, HBA 5, HBD 3, PSA 104.73, QED 0.4
Compound (SMILES): COc1ccc(/C=N/Nc2nc3ccccc3c(=O)n2-c2ccccc2)cc1OC
InChIKey: HUKWRBBUTLEXAL-BUVRLJJBSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 400.44, ALogP 3.85, HBA 7, HBD 1, PSA 77.74, QED 0.39
Compound (SMILES): CCOC(=O)C1=C(C)Oc2nc3c(c(N)c2[C@H]1c1cccnc1)CCCC3
InChIKey: IYWZZUSGMOJBHW-KRWDZBQOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrate after 15 min by Ellman's method
Measurement: IC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 365.43, ALogP 3.3, HBA 6, HBD 1, PSA 87.33, QED 0.84
Compound (SMILES): CCOC(=O)C1=C(C)Oc2nc3c(c(N)c2[C@H]1c1cccs1)CCCC3
InChIKey: OSRLZNOADVYZGS-INIZCTEOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrate after 15 min by Ellman's method
Measurement: IC50 = 24547.09 nM (pChEMBL 4.610000133514404)
Descriptors: MW 370.47, ALogP 3.97, HBA 6, HBD 1, PSA 74.44, QED 0.83
Compound (SMILES): CCOC(=O)C1=C(C)Oc2nc3c(c(N)c2[C@H]1c1ccco1)CCCC3
InChIKey: WVRHLGACEZALAP-INIZCTEOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrate after 15 min by Ellman's method
Measurement: IC50 = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 354.41, ALogP 3.5, HBA 6, HBD 1, PSA 87.58, QED 0.85
Compound (SMILES): CCOC(=O)C1=C(C)Oc2nc3c(c(N)c2[C@H]1c1ccncc1)CCCCC3
InChIKey: OEVGVFJCBVDGJQ-SFHVURJKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrate after 15 min by Ellman's method
Measurement: IC50 = 8511.38 nM (pChEMBL 5.070000171661377)
Descriptors: MW 379.46, ALogP 3.69, HBA 6, HBD 1, PSA 87.33, QED 0.65
Compound (SMILES): CCOC(=O)C1=C(C)Oc2nc3c(c(N)c2[C@H]1c1cccnc1)CCCCC3
InChIKey: OSZDSXOZEAHSQR-SFHVURJKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrate after 15 min by Ellman's method
Measurement: IC50 = 32359.37 nM (pChEMBL 4.489999771118164)
Descriptors: MW 379.46, ALogP 3.69, HBA 6, HBD 1, PSA 87.33, QED 0.65
Compound (SMILES): CCOC(=O)C1=C(C)Oc2nc3c(c(N)c2[C@H]1c1cccs1)CCCCC3
InChIKey: YLPZIZYLSQQFMP-KRWDZBQOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrate after 15 min by Ellman's method
Measurement: IC50 = 14454.4 nM (pChEMBL 4.840000152587891)
Descriptors: MW 384.5, ALogP 4.36, HBA 6, HBD 1, PSA 74.44, QED 0.63
Compound (SMILES): CCOC(=O)C1=C(C)Oc2nc3c(c(N)c2[C@H]1c1cccc(OC)c1)CCC3
InChIKey: CELUBGDHQLHVFE-SFHVURJKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrate after 15 min by Ellman's method
Measurement: IC50 = 23988.33 nM (pChEMBL 4.619999885559082)
Descriptors: MW 380.44, ALogP 3.52, HBA 6, HBD 1, PSA 83.67, QED 0.82
Compound (SMILES): CCOC(=O)C1=C(C)Oc2nc3c(c(N)c2[C@H]1c1ccc(OC)c(OC)c1)CCC3
InChIKey: WYEHYESVLJWQPZ-IBGZPJMESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrate after 15 min by Ellman's method
Measurement: IC50 = 26915.35 nM (pChEMBL 4.570000171661377)
Descriptors: MW 410.47, ALogP 3.53, HBA 7, HBD 1, PSA 92.9, QED 0.75
Compound (SMILES): CCOC(=O)C1=C(C)Oc2nc3c(c(N)c2[C@H]1c1cccc(OC)c1)CCCC3
InChIKey: TZRRDDHROFLVMK-IBGZPJMESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrate after 15 min by Ellman's method
Measurement: IC50 = 7762.47 nM (pChEMBL 5.110000133514404)
Descriptors: MW 394.47, ALogP 3.91, HBA 6, HBD 1, PSA 83.67, QED 0.79
Compound (SMILES): CCOC(=O)C1=C(C)Oc2nc3c(c(N)c2[C@H]1c1ccc(OC)c(OC)c1)CCCC3
InChIKey: UCCBGHDJUMENAF-FQEVSTJZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrate after 15 min by Ellman's method
Measurement: IC50 = 4570.88 nM (pChEMBL 5.340000152587891)
Descriptors: MW 424.5, ALogP 3.92, HBA 7, HBD 1, PSA 92.9, QED 0.73
Compound (SMILES): CCOC(=O)C1=C(C)Oc2nc3c(c(N)c2[C@H]1c1cccc(OC)c1)CCCCC3
InChIKey: CGAQBZKVXONIKP-FQEVSTJZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrate after 15 min by Ellman's method
Measurement: IC50 = 12882.5 nM (pChEMBL 4.889999866485596)
Descriptors: MW 408.5, ALogP 4.3, HBA 6, HBD 1, PSA 83.67, QED 0.6
Compound (SMILES): CCOC(=O)C1=C(C)Oc2nc3c(c(N)c2[C@H]1c1ccccc1OC)CCCCC3
InChIKey: XLMIDAUGLPRGAE-FQEVSTJZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrate after 15 min by Ellman's method
Measurement: IC50 = 20892.96 nM (pChEMBL 4.679999828338623)
Descriptors: MW 408.5, ALogP 4.3, HBA 6, HBD 1, PSA 83.67, QED 0.6
Compound (SMILES): CCOC(=O)C1=C(C)Oc2nc3c(c(N)c2[C@H]1c1ccc(OC)c(OC)c1)CCCCC3
InChIKey: NIYBNENPLJFRIF-NRFANRHFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrate after 15 min by Ellman's method
Measurement: IC50 = 33113.11 nM (pChEMBL 4.480000019073486)
Descriptors: MW 438.52, ALogP 4.31, HBA 7, HBD 1, PSA 92.9, QED 0.55
Compound (SMILES): CCOC(=O)C1=C(C)Oc2nc3c(c(N)c2[C@H]1c1ccccc1)CCCC3
InChIKey: YCDSRUWGEDPILI-SFHVURJKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrate after 15 min by Ellman's method
Measurement: IC50 = 1548.82 nM (pChEMBL 5.809999942779541)
Descriptors: MW 364.45, ALogP 3.9, HBA 5, HBD 1, PSA 74.44, QED 0.84
Compound (SMILES): CCOC(=O)C1=C(C)Oc2nc3c(c(N)c2[C@H]1c1ccc(C)cc1)CCCC3
InChIKey: UHBYWTXOUSTTSQ-IBGZPJMESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrate after 15 min by Ellman's method
Measurement: IC50 = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 378.47, ALogP 4.21, HBA 5, HBD 1, PSA 74.44, QED 0.81