lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cl.N=C(NCCCc1ccccc1)N1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: DXPWTWLZOOBRHF-XKKAXVAMSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q58D55
Assay: Inhibition of beta-galactosidase in bovine liver after 30 mins by spectrophotometric analysis
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 323.39, ALogP -1.1, HBA 5, HBD 6, PSA 120.04, QED 0.23
Compound (SMILES): Cl.N=C(NCCCOCC12CC3CC(CC(C3)C1)C2)N1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: YYEZWNXFMGBIBG-DUXYABOZSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q58D55
Assay: Inhibition of beta-galactosidase in bovine liver after 30 mins by spectrophotometric analysis
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 411.54, ALogP -0.11, HBA 6, HBD 6, PSA 129.27, QED 0.2
Compound (SMILES): O=C(CSc1nnccc1-c1cccc2ccccc12)Nc1ccccc1[N+](=O)[O-]
InChIKey: WZZIOAVAHHBNKM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of purified recombinant HIV-1 reverse transcriptase assessed as inhibition of biotin-dUTP incorporation using poly(rC)-oligo(dG) as template primer
Measurement: IC50 = 4060 nM (pChEMBL 5.389999866485596)
Descriptors: MW 416.46, ALogP 4.94, HBA 6, HBD 1, PSA 98.02, QED 0.27
Compound (SMILES): O=C1OC[C@@H]2C[C@H](O)[C@@H](CO)N12
InChIKey: KPMCMPIBYSOPPS-JKUQZMGJSA-N
Target: Alpha-galactosidase (SINGLE PROTEIN), Coffea arabica
UniProt: Q42656
Assay: Competitive inhibition of green coffee bean alpha-galactosidase using p-nitrophenyl glycoside as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 40800 nM (pChEMBL 4.389999866485596)
Descriptors: MW 173.17, ALogP -1.07, HBA 4, HBD 2, PSA 70, QED 0.53
Compound (SMILES): O=C(OC1C=CC(n2ccc(=O)n(C(=O)c3ccccc3)c2=O)C1)c1ccccc1
InChIKey: WXHNPZVPEWBINF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild type reverse transcriptase expressed in Escherichia coli BL21 (DE3) using [alpha-32P]dATP after 30 mins by liquid scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 402.41, ALogP 2.43, HBA 7, HBD 0, PSA 87.37, QED 0.49
Compound (SMILES): Cc1cc(=O)n(C(=O)c2ccccc2)c(=O)n1C1C=CC(OC(=O)c2ccccc2)C1
InChIKey: QBGKCZFPOUZZKD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild type reverse transcriptase expressed in Escherichia coli BL21 (DE3) using [alpha-32P]dATP after 30 mins by liquid scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 416.43, ALogP 2.73, HBA 7, HBD 0, PSA 87.37, QED 0.48
Compound (SMILES): O=C(OC1C=CC(n2ccc(=O)n(Cc3ccccc3)c2=O)C1)c1ccccc1
InChIKey: YTSNWZDQHQNOFZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 Reverse transcriptase p51/p66 K103N/Y181C mutant after 30 mins using alpha-[32P]dATP by liquid scintillation counting
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 388.42, ALogP 2.78, HBA 6, HBD 0, PSA 70.3, QED 0.5
Compound (SMILES): Cc1ccc(Cn2c(=O)ccn(C3C=CC(OC(=O)c4ccccc4)C3)c2=O)cc1
InChIKey: ZDJFVFYJAYZNFC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N/Y181C mutant expressed in Escherichia coli BL21 (DE3) using [alpha-32P]dATP after 30 mins by liquid scintillation counting
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 402.45, ALogP 3.09, HBA 6, HBD 0, PSA 70.3, QED 0.49
Compound (SMILES): Cc1ccc(Cn2c(=O)ccn(C3C=CC(OC(=O)c4ccccc4)C3)c2=O)c(C)c1
InChIKey: USOQQKUXBGWSMR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild type reverse transcriptase expressed in Escherichia coli BL21 (DE3) using [alpha-32P]dATP after 30 mins by liquid scintillation counting
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 416.48, ALogP 3.4, HBA 6, HBD 0, PSA 70.3, QED 0.47
Compound (SMILES): Cc1cc(C)cc(Cn2c(=O)ccn(C3C=CC(OC(=O)c4ccccc4)C3)c2=O)c1
InChIKey: VIWUAOMHSRCSMU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N/Y181C mutant expressed in Escherichia coli BL21 (DE3) using [alpha-32P]dATP after 30 mins by liquid scintillation counting
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 416.48, ALogP 3.4, HBA 6, HBD 0, PSA 70.3, QED 0.47
Compound (SMILES): O=C(OC1C=CC(n2ccc(=O)n(Cc3cc(F)cc(F)c3)c2=O)C1)c1ccccc1
InChIKey: HODHQHGDZJPWSJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild type reverse transcriptase expressed in Escherichia coli BL21 (DE3) using [alpha-32P]dATP after 30 mins by liquid scintillation counting
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 424.4, ALogP 3.06, HBA 6, HBD 0, PSA 70.3, QED 0.47
Compound (SMILES): Cc1cc(=O)n(Cc2ccccc2)c(=O)n1C1C=CC(OC(=O)c2ccccc2)C1
InChIKey: VMTHFDUCZDGVPD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild type reverse transcriptase expressed in Escherichia coli BL21 (DE3) using [alpha-32P]dATP after 30 mins by liquid scintillation counting
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 402.45, ALogP 3.09, HBA 6, HBD 0, PSA 70.3, QED 0.49
Compound (SMILES): Cc1ccc(Cn2c(=O)cc(C)n(C3C=CC(OC(=O)c4ccccc4)C3)c2=O)cc1
InChIKey: VPMHZDXQVFFONJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild type reverse transcriptase expressed in Escherichia coli BL21 (DE3) using [alpha-32P]dATP after 30 mins by liquid scintillation counting
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 416.48, ALogP 3.4, HBA 6, HBD 0, PSA 70.3, QED 0.47
Compound (SMILES): Cc1cc(C)cc(Cn2c(=O)cc(C)n(C3C=CC(OC(=O)c4ccccc4)C3)c2=O)c1
InChIKey: QTCIKHFMJXQHOE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild type reverse transcriptase expressed in Escherichia coli BL21 (DE3) using [alpha-32P]dATP after 30 mins by liquid scintillation counting
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 430.5, ALogP 3.71, HBA 6, HBD 0, PSA 70.3, QED 0.46
Compound (SMILES): O=C(OC1C=CC(n2ccc(=O)[nH]c2=O)C1)c1ccccc1
InChIKey: XZRCLFQRJFGKKT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild type reverse transcriptase expressed in Escherichia coli BL21 (DE3) using [alpha-32P]dATP after 30 mins by liquid scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 298.3, ALogP 1.26, HBA 5, HBD 1, PSA 81.16, QED 0.68
Compound (SMILES): Cc1cc(=O)[nH]c(=O)n1C1C=CC(OC(=O)c2ccccc2)C1
InChIKey: WUBPOBJNEUHUTE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild type reverse transcriptase expressed in Escherichia coli BL21 (DE3) using [alpha-32P]dATP after 30 mins by liquid scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 312.33, ALogP 1.57, HBA 5, HBD 1, PSA 81.16, QED 0.69
Compound (SMILES): O=c1ccn(C2C=CC(O)C2)c(=O)n1Cc1ccccc1
InChIKey: FOBWGLPZMCRIHB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild type reverse transcriptase expressed in Escherichia coli BL21 (DE3) using [alpha-32P]dATP after 30 mins by liquid scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 284.31, ALogP 0.92, HBA 5, HBD 1, PSA 64.23, QED 0.85
Compound (SMILES): Cn1ncc2c1-c1sccc1C2NC(=O)CN1CCN(Cc2ccccc2)CC1
InChIKey: WXGWQKDHPDCEHN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine chloride by spectrophotometry
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 407.54, ALogP 2.49, HBA 6, HBD 1, PSA 53.4, QED 0.71
Compound (SMILES): O=C(CN1CCN(Cc2ccccc2F)CC1)NC1c2cn[nH]c2-c2sccc21
InChIKey: UCRBGZUVRRBNEM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride by spectrophotometry
Measurement: IC50 = 4590 nM (pChEMBL 5.340000152587891)
Descriptors: MW 411.51, ALogP 2.61, HBA 5, HBD 2, PSA 64.26, QED 0.68
Compound (SMILES): Cn1ncc2c1-c1sccc1C2NC(=O)CN1CCN(Cc2ccccc2F)CC1
InChIKey: MTNXXZOBDDKCSJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine chloride by spectrophotometry
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 425.53, ALogP 2.62, HBA 6, HBD 1, PSA 53.4, QED 0.68
Compound (SMILES): O=C(CN1CCN(Cc2ccccc2F)CC1)NC1c2ccsc2-c2c1cnn2-c1ccccc1
InChIKey: UQYBIVHGRWMDFK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride by spectrophotometry
Measurement: IC50 = 4060 nM (pChEMBL 5.389999866485596)
Descriptors: MW 487.6, ALogP 4.08, HBA 6, HBD 1, PSA 53.4, QED 0.45
Compound (SMILES): O=C(CN1CCN(Cc2ccccc2)CC1)NC1c2cn[nH]c2-c2c(Br)sc(Br)c21
InChIKey: NJEFPRGKCUZVSL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine chloride by spectrophotometry
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 551.31, ALogP 4, HBA 5, HBD 2, PSA 64.26, QED 0.5
Compound (SMILES): Cn1ncc2c1-c1c(Br)sc(Br)c1C2NC(=O)CN1CCN(Cc2ccccc2)CC1
InChIKey: ZNDVGZNYUFTVCI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Reversible mixed type inhibition of electric eel AChE using acetylthiocholine chloride by Lineweaver-Burk plot method and Ellman's method based spectrophotometry
Measurement: Ki = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 565.34, ALogP 4.01, HBA 6, HBD 1, PSA 53.4, QED 0.51
Compound (SMILES): O=C(CN1CCN(Cc2ccccc2)CC1)NC1c2cnn(-c3ccccc3)c2-c2c(Br)sc(Br)c21
InChIKey: PWBQKEZBWGBFSU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine chloride by spectrophotometry
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 627.41, ALogP 5.46, HBA 6, HBD 1, PSA 53.4, QED 0.31
Compound (SMILES): O=C(CN1CCN(Cc2ccccc2F)CC1)NC1c2cn[nH]c2-c2c(Br)sc(Br)c21
InChIKey: FROIXBUSPMPRNY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride by spectrophotometry
Measurement: IC50 = 4530 nM (pChEMBL 5.340000152587891)
Descriptors: MW 569.3, ALogP 4.14, HBA 5, HBD 2, PSA 64.26, QED 0.49
Compound (SMILES): Cn1ncc2c1-c1c(Br)sc(Br)c1C2NC(=O)CN1CCN(Cc2ccccc2F)CC1
InChIKey: PPGMIPTWTYYHRQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Non-competitive inhibition of electric eel AChE using acetylthiocholine chloride by Lineweaver-Burk plot method and Ellman's method based spectrophotometry
Measurement: Ki = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 583.33, ALogP 4.15, HBA 6, HBD 1, PSA 53.4, QED 0.49
Compound (SMILES): COc1cc2c(cc1OC)C(NC(=O)CN1CCN(Cc3ccccc3)CC1)c1cn[nH]c1-2
InChIKey: GGYBCFBAXKVSKD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride by spectrophotometry
Measurement: IC50 = 2940 nM (pChEMBL 5.53000020980835)
Descriptors: MW 447.54, ALogP 2.43, HBA 6, HBD 2, PSA 82.72, QED 0.58
Compound (SMILES): COc1cc2c(cc1OC)C(NC(=O)CN1CCN(Cc3ccccc3)CC1)c1cnn(C)c1-2
InChIKey: VLPKJIWBKUILOL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine chloride by spectrophotometry
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 461.57, ALogP 2.44, HBA 7, HBD 1, PSA 71.86, QED 0.58
Compound (SMILES): COc1cc2c(cc1OC)C(NC(=O)CN1CCN(Cc3ccccc3)CC1)c1cnn(-c3ccccc3)c1-2
InChIKey: TVRBKNAHQZCAIV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine chloride by spectrophotometry
Measurement: IC50 = 2990 nM (pChEMBL 5.519999980926514)
Descriptors: MW 523.64, ALogP 3.89, HBA 7, HBD 1, PSA 71.86, QED 0.38
Compound (SMILES): COc1cc2c(cc1OC)C(NC(=O)CN1CCN(Cc3ccccc3F)CC1)c1cn[nH]c1-2
InChIKey: ISTQHNSXKXBNBW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride by spectrophotometry
Measurement: IC50 = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 465.53, ALogP 2.57, HBA 6, HBD 2, PSA 82.72, QED 0.56
Compound (SMILES): COc1cc2c(cc1OC)C(NC(=O)CN1CCN(Cc3ccccc3F)CC1)c1cnn(C)c1-2
InChIKey: WTKCPVAHKQZXKI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine chloride by spectrophotometry
Measurement: IC50 = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 479.56, ALogP 2.58, HBA 7, HBD 1, PSA 71.86, QED 0.56
Compound (SMILES): COc1cc2c(cc1OC)C(NC(=O)CN1CCN(Cc3ccccc3F)CC1)c1cnn(-c3ccccc3)c1-2
InChIKey: DWPVIADNDHFBJF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine chloride by spectrophotometry
Measurement: IC50 = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 541.63, ALogP 4.03, HBA 7, HBD 1, PSA 71.86, QED 0.36
Compound (SMILES): Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2nc(-c3ccccc3)cnc2[nH]1)C(F)(F)F
InChIKey: FVVCINVYALBDMF-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Competitive binding affinity to mineralocorticoid receptor (unknown origin) expressed in baculovirus-infected cell system after 1 hr by fluorescence polarization assay in presence of tetramethylrhodamine-labeled dexamethasone
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 471.5, ALogP 6.28, HBA 3, HBD 2, PSA 61.8, QED 0.33
Compound (SMILES): Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2nc(C(C)C)ncc2[nH]1)C(F)(F)F
InChIKey: GODBXMQWXMDZOL-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Competitive binding affinity to mineralocorticoid receptor (unknown origin) expressed in baculovirus-infected cell system after 1 hr by fluorescence polarization assay in presence of tetramethylrhodamine-labeled dexamethasone
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 437.48, ALogP 5.73, HBA 3, HBD 2, PSA 61.8, QED 0.48
Compound (SMILES): Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2nc(-c3ccccc3)ncc2[nH]1)C(F)(F)F
InChIKey: ZESLIMQZPCLMJQ-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Competitive binding affinity to mineralocorticoid receptor (unknown origin) expressed in baculovirus-infected cell system after 1 hr by fluorescence polarization assay in presence of tetramethylrhodamine-labeled dexamethasone
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 471.5, ALogP 6.28, HBA 3, HBD 2, PSA 61.8, QED 0.33
Compound (SMILES): Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2nc(-c3cccnc3)ncc2[nH]1)C(F)(F)F
InChIKey: OKFDQVOVQDXKRE-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Competitive binding affinity to mineralocorticoid receptor (unknown origin) expressed in baculovirus-infected cell system after 1 hr by fluorescence polarization assay in presence of tetramethylrhodamine-labeled dexamethasone
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 472.49, ALogP 5.67, HBA 4, HBD 2, PSA 74.69, QED 0.35
Compound (SMILES): Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2nc(N3CCCC3)ncc2[nH]1)C(F)(F)F
InChIKey: JJGDCOFMYMNIND-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Competitive binding affinity to mineralocorticoid receptor (unknown origin) expressed in baculovirus-infected cell system after 1 hr by fluorescence polarization assay in presence of tetramethylrhodamine-labeled dexamethasone
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 464.51, ALogP 5.21, HBA 4, HBD 2, PSA 65.04, QED 0.49
Compound (SMILES): Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2nc(N3CCOCC3)ncc2[nH]1)C(F)(F)F
InChIKey: LBBVZEVHJCWQLW-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Competitive binding affinity to mineralocorticoid receptor (unknown origin) expressed in baculovirus-infected cell system after 1 hr by fluorescence polarization assay in presence of tetramethylrhodamine-labeled dexamethasone
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 480.51, ALogP 4.45, HBA 5, HBD 2, PSA 74.27, QED 0.51
Compound (SMILES): Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2nc(N3CCS(=O)(=O)CC3)ncc2[nH]1)C(F)(F)F
InChIKey: VIQIHMYRFPSQJM-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Competitive binding affinity to mineralocorticoid receptor (unknown origin) expressed in baculovirus-infected cell system after 1 hr by fluorescence polarization assay in presence of tetramethylrhodamine-labeled dexamethasone
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 528.57, ALogP 3.84, HBA 6, HBD 2, PSA 99.18, QED 0.47
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2ncncc2[nH]1)C(F)(F)F
InChIKey: RIPQLOCNIOPCFT-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Competitive binding affinity to mineralocorticoid receptor (unknown origin) expressed in baculovirus-infected cell system after 1 hr by fluorescence polarization assay in presence of tetramethylrhodamine-labeled dexamethasone
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 411.4, ALogP 4.31, HBA 4, HBD 2, PSA 71.03, QED 0.59
Compound (SMILES): CC(C)(CC(O)(Cc1cc2ncncc2[nH]1)C(F)(F)F)c1cc(F)ccc1O
InChIKey: RCQVRWJFEKOHOS-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Competitive binding affinity to mineralocorticoid receptor (unknown origin) expressed in baculovirus-infected cell system after 1 hr by fluorescence polarization assay in presence of tetramethylrhodamine-labeled dexamethasone
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 397.37, ALogP 4.01, HBA 4, HBD 3, PSA 82.03, QED 0.57
Compound (SMILES): CC(C)(CC(O)(Cc1cc2ncncc2[nH]1)C(F)(F)F)c1ccc(F)cc1O
InChIKey: YUENOOALVDTBKW-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Competitive binding affinity to mineralocorticoid receptor (unknown origin) expressed in baculovirus-infected cell system after 1 hr by fluorescence polarization assay in presence of tetramethylrhodamine-labeled dexamethasone
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 397.37, ALogP 4.01, HBA 4, HBD 3, PSA 82.03, QED 0.57
Compound (SMILES): Cc1ccccc1C(C)(C)CC(O)(Cc1cc2ncncc2[nH]1)C(F)(F)F
InChIKey: YODZJEXOVOLTHE-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Competitive binding affinity to mineralocorticoid receptor (unknown origin) expressed in baculovirus-infected cell system after 1 hr by fluorescence polarization assay in presence of tetramethylrhodamine-labeled dexamethasone
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 377.41, ALogP 4.47, HBA 3, HBD 2, PSA 61.8, QED 0.69
Compound (SMILES): CC(C)(CC(O)(Cc1cc2ncncc2[nH]1)C(F)(F)F)c1cc(F)cc2c1OCC2
InChIKey: GOOXKCJWRRSCPC-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Competitive binding affinity to mineralocorticoid receptor (unknown origin) expressed in baculovirus-infected cell system after 1 hr by fluorescence polarization assay in presence of tetramethylrhodamine-labeled dexamethasone
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 423.41, ALogP 4.24, HBA 4, HBD 2, PSA 71.03, QED 0.6
Compound (SMILES): CC(C)(CC(O)(Cc1cc2ncncc2[nH]1)C(F)(F)F)c1cc(Cl)cc2c1OCC2
InChIKey: AZYGKDQZZHOKOM-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Competitive binding affinity to mineralocorticoid receptor (unknown origin) expressed in baculovirus-infected cell system after 1 hr by fluorescence polarization assay in presence of tetramethylrhodamine-labeled dexamethasone
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 439.87, ALogP 4.75, HBA 4, HBD 2, PSA 71.03, QED 0.6
Compound (SMILES): CC(C)(CC(O)(Cc1cc2ncncc2[nH]1)C(F)(F)F)c1ccccc1S(C)(=O)=O
InChIKey: VORSJOLOEGVROH-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Competitive binding affinity to mineralocorticoid receptor (unknown origin) expressed in baculovirus-infected cell system after 1 hr by fluorescence polarization assay in presence of tetramethylrhodamine-labeled dexamethasone
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 441.48, ALogP 3.57, HBA 5, HBD 2, PSA 95.94, QED 0.61
Compound (SMILES): CC(C)(CC(O)(Cc1cc2ncncc2[nH]1)C(F)(F)F)c1cccc(S(C)(=O)=O)c1
InChIKey: BKTGHYFKGYEFMO-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Competitive binding affinity to progesterone receptor (unknown origin) expressed in baculovirus-infected cell system after 1 hr by fluorescence polarization assay in presence of tetramethylrhodamine-labeled RU-486
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 441.48, ALogP 3.57, HBA 5, HBD 2, PSA 95.94, QED 0.61
Compound (SMILES): Cc1ccc(F)cc1C(C)(C)C[C@@](O)(Cc1cc2nnccc2[nH]1)C(F)(F)F
InChIKey: ABDAGDDZOUDCKI-IBGZPJMESA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Competitive binding affinity to mineralocorticoid receptor (unknown origin) expressed in baculovirus-infected cell system after 1 hr by fluorescence polarization assay in presence of tetramethylrhodamine-labeled dexamethasone
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 395.4, ALogP 4.61, HBA 3, HBD 2, PSA 61.8, QED 0.62
Compound (SMILES): Cc1ccc(F)cc1C(C)(C)C[C@@](O)(Cc1cc2ncncc2[nH]1)C(F)(F)F
InChIKey: ADHVTOAGYGEFSM-IBGZPJMESA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Competitive binding affinity to mineralocorticoid receptor (unknown origin) expressed in baculovirus-infected cell system after 1 hr by fluorescence polarization assay in presence of tetramethylrhodamine-labeled dexamethasone
Measurement: IC50 = 475 nM (pChEMBL 6.320000171661377)
Descriptors: MW 395.4, ALogP 4.61, HBA 3, HBD 2, PSA 61.8, QED 0.62
Compound (SMILES): Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2nnccc2[nH]1)C(F)(F)F
InChIKey: ABDAGDDZOUDCKI-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Competitive binding affinity to mineralocorticoid receptor (unknown origin) expressed in baculovirus-infected cell system after 1 hr by fluorescence polarization assay in presence of tetramethylrhodamine-labeled dexamethasone
Measurement: IC50 = 615 nM (pChEMBL 6.210000038146973)
Descriptors: MW 395.4, ALogP 4.61, HBA 3, HBD 2, PSA 61.8, QED 0.62
Compound (SMILES): Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cnncc2[nH]1)C(F)(F)F
InChIKey: YGMWYZPIFDQGCI-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Competitive binding affinity to mineralocorticoid receptor (unknown origin) expressed in baculovirus-infected cell system after 1 hr by fluorescence polarization assay in presence of tetramethylrhodamine-labeled dexamethasone
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 395.4, ALogP 4.61, HBA 3, HBD 2, PSA 61.8, QED 0.62
Compound (SMILES): Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cc(-c3ccccc3)nnc2[nH]1)C(F)(F)F
InChIKey: NLCVZOCZDYTQEL-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Competitive binding affinity to mineralocorticoid receptor (unknown origin) expressed in baculovirus-infected cell system after 1 hr by fluorescence polarization assay in presence of tetramethylrhodamine-labeled dexamethasone
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 471.5, ALogP 6.28, HBA 3, HBD 2, PSA 61.8, QED 0.33
Compound (SMILES): Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2ncncc2[nH]1)C(F)(F)F
InChIKey: ADHVTOAGYGEFSM-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Competitive binding affinity to mineralocorticoid receptor (unknown origin) expressed in baculovirus-infected cell system after 1 hr by fluorescence polarization assay in presence of tetramethylrhodamine-labeled dexamethasone
Measurement: IC50 = 855 nM (pChEMBL 6.070000171661377)
Descriptors: MW 395.4, ALogP 4.61, HBA 3, HBD 2, PSA 61.8, QED 0.62
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cncnc2[nH]1)C(F)(F)F
InChIKey: RSMAEJMIEPTWJC-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Competitive binding affinity to mineralocorticoid receptor (unknown origin) expressed in baculovirus-infected cell system after 1 hr by fluorescence polarization assay in presence of tetramethylrhodamine-labeled dexamethasone
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 411.4, ALogP 4.31, HBA 4, HBD 2, PSA 71.03, QED 0.59
Compound (SMILES): Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2nccnc2[nH]1)C(F)(F)F
InChIKey: JXOGFYZFEZZKKQ-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Competitive binding affinity to mineralocorticoid receptor (unknown origin) expressed in baculovirus-infected cell system after 1 hr by fluorescence polarization assay in presence of tetramethylrhodamine-labeled dexamethasone
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 395.4, ALogP 4.61, HBA 3, HBD 2, PSA 61.8, QED 0.62
Compound (SMILES): FC(F)(F)c1cc(COCC2(c3ccccc3)CCC(N3CCOCC3)CC2)cc(C(F)(F)F)c1
InChIKey: GLGZVOVECKGFLP-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Antagonist activity at human NK1 receptor
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 501.51, ALogP 6.45, HBA 3, HBD 0, PSA 21.7, QED 0.42
Compound (SMILES): CN1CCN(C2CCC(COCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)(c3ccccc3)CC2)CC1
InChIKey: VWZHCBREEQMVBW-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Antagonist activity at human NK1 receptor
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 514.55, ALogP 6.37, HBA 3, HBD 0, PSA 15.71, QED 0.42
Compound (SMILES): N[C@H]1CC[C@@](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)C1
InChIKey: OGWFIIQUFKCEMC-RBUKOAKNSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Antagonist activity at human NK1 receptor
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 417.39, ALogP 5.69, HBA 2, HBD 1, PSA 35.25, QED 0.63
Compound (SMILES): N[C@@H]1CC[C@](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)C1
InChIKey: OGWFIIQUFKCEMC-MOPGFXCFSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Antagonist activity at human NK1 receptor
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 417.39, ALogP 5.69, HBA 2, HBD 1, PSA 35.25, QED 0.63
Compound (SMILES): N[C@H]1CC[C@](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)C1
InChIKey: OGWFIIQUFKCEMC-OALUTQOASA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Antagonist activity at human NK1 receptor
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 417.39, ALogP 5.69, HBA 2, HBD 1, PSA 35.25, QED 0.63
Compound (SMILES): N[C@@H]1CC[C@@](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)C1
InChIKey: OGWFIIQUFKCEMC-RTBURBONSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Antagonist activity at human NK1 receptor
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 417.39, ALogP 5.69, HBA 2, HBD 1, PSA 35.25, QED 0.63
Compound (SMILES): CCNC1CCC(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)CC1
InChIKey: CCIMZLOHGVNGLX-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Antagonist activity at human NK1 receptor
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 459.47, ALogP 6.73, HBA 2, HBD 1, PSA 21.26, QED 0.46
Compound (SMILES): FC(F)(F)c1cc(COCC2(c3ccccc3)CCC(NC3CC3)CC2)cc(C(F)(F)F)c1
InChIKey: BYTBSOKVLMSRRF-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Antagonist activity at human NK1 receptor
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 471.49, ALogP 6.87, HBA 2, HBD 1, PSA 21.26, QED 0.45
Compound (SMILES): CN(C)C1CCC(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)CC1
InChIKey: YSVJULQFSACURE-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Antagonist activity at human NK1 receptor
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 459.47, ALogP 6.68, HBA 2, HBD 0, PSA 12.47, QED 0.45
Compound (SMILES): CCN(CC)C1CCC(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)CC1
InChIKey: USYVFVQJENXQQZ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Antagonist activity at human NK1 receptor
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 487.53, ALogP 7.46, HBA 2, HBD 0, PSA 12.47, QED 0.36
Compound (SMILES): FC(F)(F)c1cc(COCC2(c3ccccc3)CCC(N3CCCC3)CC2)cc(C(F)(F)F)c1
InChIKey: SWXZYYXRVNVSHO-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Antagonist activity at human NK1 receptor
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 485.51, ALogP 7.22, HBA 2, HBD 0, PSA 12.47, QED 0.4
Compound (SMILES): FC(F)(F)c1cc(COCC2(c3ccccc3)CCC(N3CCCCC3)CC2)cc(C(F)(F)F)c1
InChIKey: FSZGNLAQHDTJEJ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Antagonist activity at human NK1 receptor
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 499.54, ALogP 7.61, HBA 2, HBD 0, PSA 12.47, QED 0.38
Compound (SMILES): CN(C)C1CCC(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)C1
InChIKey: QHPRLDAGUGKEPY-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Antagonist activity at human NK1 receptor
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 445.45, ALogP 6.29, HBA 2, HBD 0, PSA 12.47, QED 0.48
Compound (SMILES): CC(C)N(C(C)C)C1CCC(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)C1
InChIKey: LCQBPNWAJFSCIT-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Antagonist activity at human NK1 receptor
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 501.56, ALogP 7.85, HBA 2, HBD 0, PSA 12.47, QED 0.34
Compound (SMILES): FC(F)(F)c1cc(COCC2(c3ccccc3)CCC(NC3CC3)C2)cc(C(F)(F)F)c1
InChIKey: SIRLPVNKNQJFET-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Antagonist activity at human NK1 receptor
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 457.46, ALogP 6.48, HBA 2, HBD 1, PSA 21.26, QED 0.48
Compound (SMILES): COCCN(C)C1CCC(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)C1
InChIKey: PRSWAFRRJSUDEX-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Antagonist activity at human NK1 receptor
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 489.5, ALogP 6.31, HBA 3, HBD 0, PSA 21.7, QED 0.39
Compound (SMILES): FC(F)(F)c1cc(COCC2(c3ccccc3)CCC(N3CCCC3)C2)cc(C(F)(F)F)c1
InChIKey: HSPRYBQFUPQTHV-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Antagonist activity at human NK1 receptor
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 471.49, ALogP 6.83, HBA 2, HBD 0, PSA 12.47, QED 0.43
Compound (SMILES): FC(F)(F)c1cc(COCC2(c3ccccc3)CCC(N3CCCCC3)C2)cc(C(F)(F)F)c1
InChIKey: SVNARMJNQZDVGN-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Antagonist activity at human NK1 receptor
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 485.51, ALogP 7.22, HBA 2, HBD 0, PSA 12.47, QED 0.4
Compound (SMILES): FC(F)(F)c1cc(COCC2(c3ccccc3)CCC(N3CCOCC3)C2)cc(C(F)(F)F)c1
InChIKey: KNSNLGZARQKZRO-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Antagonist activity at human NK1 receptor
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 487.48, ALogP 6.06, HBA 3, HBD 0, PSA 21.7, QED 0.46
Compound (SMILES): CNC1CCC(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)CC1
InChIKey: WPKQETANFXEHPK-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Antagonist activity at human NK1 receptor
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 445.45, ALogP 6.34, HBA 2, HBD 1, PSA 21.26, QED 0.52
Compound (SMILES): CCN(CCCCOc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1)Cc1ccccc1OC
InChIKey: UOQLTFOUMSADAS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AchE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 489.57, ALogP 5.56, HBA 7, HBD 2, PSA 92.37, QED 0.27
Compound (SMILES): CCN(CCCOc1ccc(-c2coc3cc(OCCCN(CC)Cc4ccccc4OC)cc(O)c3c2=O)cc1)Cc1ccccc1OC
InChIKey: OUZOUVHYPWUOIP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex homogenate AchE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 680.84, ALogP 7.76, HBA 9, HBD 1, PSA 93.84, QED 0.09
Compound (SMILES): CCN(CCCCOc1ccc(-c2coc3cc(OCCCCN(CC)Cc4ccccc4)cc(O)c3c2=O)cc1)Cc1ccccc1
InChIKey: GKGSKVGZCUKOSW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 648.84, ALogP 8.53, HBA 7, HBD 1, PSA 75.38, QED 0.09
Compound (SMILES): CCN(CCCCOc1ccc(-c2coc3cc(OCCCCN(CC)Cc4ccccc4OC)cc(O)c3c2=O)cc1)Cc1ccccc1OC
InChIKey: FFTKMAHTNAEBCM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes AchE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 708.9, ALogP 8.55, HBA 9, HBD 1, PSA 93.84, QED 0.08
Compound (SMILES): CCN(CCCCCCOc1ccc(-c2coc3cc(OCCCCCCN(CC)Cc4ccccc4OC)cc(O)c3c2=O)cc1)Cc1ccccc1OC
InChIKey: OQWVNEVVSZSFSX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex homogenate AchE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 765, ALogP 10.11, HBA 9, HBD 1, PSA 93.84, QED 0.06
Compound (SMILES): CCN(CCCCCCOc1cc(O)c2c(=O)c(-c3ccc(O)cc3)coc2c1)Cc1ccccc1
InChIKey: ZIZAOGVFUXZHDX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AchE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 4980 nM (pChEMBL 5.300000190734863)
Descriptors: MW 487.6, ALogP 6.33, HBA 6, HBD 2, PSA 83.14, QED 0.23
Compound (SMILES): COc1ccc2c(c1)oc1cccc(CNC(C)C)c12
InChIKey: IGFHLBTUVSKECP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 269.34, ALogP 4.09, HBA 3, HBD 1, PSA 34.4, QED 0.77
Compound (SMILES): CCNCc1cccc2oc3cc(OC)ccc3c12
InChIKey: FGGONMAZRHFUPU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 22180 nM (pChEMBL 4.650000095367432)
Descriptors: MW 255.32, ALogP 3.7, HBA 3, HBD 1, PSA 34.4, QED 0.77
Compound (SMILES): CCN(CC)Cc1cccc2oc3cc(OC)ccc3c12
InChIKey: PKRJYQBHUXGYND-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 27390 nM (pChEMBL 4.559999942779541)
Descriptors: MW 283.37, ALogP 4.44, HBA 3, HBD 0, PSA 25.61, QED 0.69
Compound (SMILES): CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccnc3F)ccc1C[C@H]1CCOC[C@@H]12
InChIKey: DSYAVZFNUYSNIS-FNXXIHLHSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver cathepsin D measured for 1 hr by FRET assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 380.42, ALogP 2.08, HBA 5, HBD 1, PSA 80.81, QED 0.77
Compound (SMILES): COc1cccc(-c2ccc3c(c2)[C@@]2(CC(C)(C)O3)N=C(N)N(C)C2=O)c1
InChIKey: ZKJOZWMECIBIDN-OAQYLSRUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE-1 expressed in CHO cells using biotinylated P10 to P17' peptide as substrate preincubated for 15 mins followed by substrate addition measured after 2 hrs by HTRF assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 365.43, ALogP 2.91, HBA 5, HBD 1, PSA 77.15, QED 0.89
Compound (SMILES): C[C@]12CCOC[C@@H]1[C@]1(COC(N)=N1)c1cc(-c3cncc(Cl)c3)c(F)cc1O2
InChIKey: FZVRFUGGFKLGMD-IHPCNDPISA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver cathepsin D measured for 1 hr by FRET assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 403.84, ALogP 3.27, HBA 6, HBD 1, PSA 78.96, QED 0.79
Compound (SMILES): C[C@]12CCOC[C@@H]1[C@]1(COC(N)=N1)c1cc(-c3cccnc3F)c(F)cc1O2
InChIKey: ZXDMKDVEFBRFIO-VDGAXYAQSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver cathepsin D measured for 1 hr by FRET assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 387.39, ALogP 2.75, HBA 6, HBD 1, PSA 78.96, QED 0.76
Compound (SMILES): C[C@]12CCOC[C@@H]1[C@]1(COC(N)=N1)c1cc(-c3cncc(Cl)c3)ccc1O2
InChIKey: RDZAVTLTLVWTMX-IHPCNDPISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE-1 expressed in CHO cells using biotinylated P10 to P17' peptide as substrate preincubated for 15 mins followed by substrate addition measured after 2 hrs by HTRF assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 385.85, ALogP 3.13, HBA 6, HBD 1, PSA 78.96, QED 0.82
Compound (SMILES): C[C@]12CCOC[C@@H]1[C@]1(COC(N)=N1)c1cc(-c3cncc(F)c3)ccc1O2
InChIKey: MXBGLDSLXJVVHS-IHPCNDPISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE-1 expressed in CHO cells using biotinylated P10 to P17' peptide as substrate preincubated for 15 mins followed by substrate addition measured after 2 hrs by HTRF assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 369.4, ALogP 2.62, HBA 6, HBD 1, PSA 78.96, QED 0.84
Compound (SMILES): C[C@]12CCOC[C@@H]1[C@]1(COC(N)=N1)c1cc(-c3cccnc3F)ccc1O2
InChIKey: ZRALUYSQRKNIJM-VDGAXYAQSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver cathepsin D measured for 1 hr by FRET assay
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 369.4, ALogP 2.62, HBA 6, HBD 1, PSA 78.96, QED 0.78
Compound (SMILES): C[C@]12CCOC[C@@H]1[C@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2
InChIKey: ADNNRZBATPWJKB-WDSOQIARSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE-1 expressed in CHO cells using biotinylated P10 to P17' peptide as substrate preincubated for 15 mins followed by substrate addition measured after 2 hrs by HTRF assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 352.39, ALogP 1.87, HBA 7, HBD 1, PSA 91.85, QED 0.84
Compound (SMILES): C[C@H]1OCC[C@H]2Oc3ccc(-c4cccnc4F)cc3[C@]3(N=C(N)N(C)C3=O)[C@H]12
InChIKey: MQRUEXQPTDUCPL-RSAPIUNTSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver cathepsin D measured for 1 hr by FRET assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 396.42, ALogP 2.06, HBA 6, HBD 1, PSA 90.04, QED 0.75
Compound (SMILES): C[C@H]1OCC[C@H]2Oc3ccc(-c4cccnc4F)cc3[C@@]3(COC(N)=N3)[C@H]12
InChIKey: ZYBCWTRDTPBTDB-ZMTUXBBYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver cathepsin D measured for 1 hr by FRET assay
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 369.4, ALogP 2.61, HBA 6, HBD 1, PSA 78.96, QED 0.78
Compound (SMILES): C[C@H]1OCC[C@H]2Oc3ccc(-c4cccnc4F)cc3[C@@]3(CSC(N)=N3)[C@H]12
InChIKey: XSHDYYXRYMABRT-ZMTUXBBYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver cathepsin D measured for 1 hr by FRET assay
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 385.46, ALogP 3.33, HBA 6, HBD 1, PSA 69.73, QED 0.76
Compound (SMILES): CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccc(C#N)c3)ccc1O[C@H]1CCOC[C@@]12C
InChIKey: CUTSLGOTJVDALL-AJSBUHFISA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver cathepsin D measured for 1 hr by FRET assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 402.45, ALogP 2.39, HBA 6, HBD 1, PSA 100.94, QED 0.79
Compound (SMILES): CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccnc3F)ccc1O[C@H]1CCOC[C@@]12C
InChIKey: IEKFRFUMPZXQKY-ORYQWCPZSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver cathepsin D measured for 1 hr by FRET assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 396.42, ALogP 2.06, HBA 6, HBD 1, PSA 90.04, QED 0.75
Compound (SMILES): CN1C(=O)[C@]2(N=C1N)c1cc(-c3cncnc3)ccc1O[C@H]1CCOC[C@@]12C
InChIKey: VQZBVSQNSWOOKM-FFZOFVMBSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver cathepsin D measured for 1 hr by FRET assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 379.42, ALogP 1.31, HBA 7, HBD 1, PSA 102.93, QED 0.8
Compound (SMILES): C[C@@]12COCC[C@H]1Oc1ccc(-c3cccnc3F)cc1[C@@]21COC(N)=N1
InChIKey: LLSLXWZPKRKVTK-AHRSYUTCSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE-1 expressed in CHO cells using biotinylated P10 to P17' peptide as substrate preincubated for 15 mins followed by substrate addition measured after 2 hrs by HTRF assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 369.4, ALogP 2.62, HBA 6, HBD 1, PSA 78.96, QED 0.78
Compound (SMILES): CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccc(OC(F)F)c3)c(F)cc1O[C@H]1CCOC[C@@H]12
InChIKey: AGVFDFBUWYREPQ-YHEJKZAPSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver cathepsin D measured for 1 hr by FRET assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 447.41, ALogP 2.87, HBA 6, HBD 1, PSA 86.38, QED 0.78
Compound (SMILES): CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccnc3F)c(F)cc1O[C@H]1CCOC[C@@H]12
InChIKey: YSYRIKYHCXFDGV-KPHUOKFYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver cathepsin D measured for 1 hr by FRET assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 400.38, ALogP 1.81, HBA 6, HBD 1, PSA 90.04, QED 0.74
Compound (SMILES): CN1C(=O)[C@@]2(N=C1N)c1cc(-c3cccnc3F)ccc1O[C@@H]1CCOC[C@H]12
InChIKey: DWEUDIDNAOSEBW-AKCHCHLHSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver cathepsin D measured for 1 hr by FRET assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 382.4, ALogP 1.67, HBA 6, HBD 1, PSA 90.04, QED 0.76
Compound (SMILES): CN1C(=O)[C@]2(N=C1N)c1cc(-c3cncc(F)c3)ccc1O[C@H]1CCOC[C@@H]12
InChIKey: GDYMBWRCYRORAA-KNBMTAEXSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver cathepsin D measured for 1 hr by FRET assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 382.39, ALogP 1.67, HBA 6, HBD 1, PSA 90.04, QED 0.81
Compound (SMILES): CN1C(=O)[C@]2(N=C1N)c1cc(-c3cncc(Cl)c3)ccc1O[C@H]1CCOC[C@@H]12
InChIKey: VCJJWRHVWDIJCQ-KNBMTAEXSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver cathepsin D measured for 1 hr by FRET assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 398.85, ALogP 2.18, HBA 6, HBD 1, PSA 90.04, QED 0.79
Compound (SMILES): COc1cncc(-c2ccc3c(c2)[C@]2(N=C(N)N(C)C2=O)[C@H]2COCC[C@@H]2O3)c1
InChIKey: OSLZQIQVWIVBTD-MDKPJZGXSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver cathepsin D measured for 1 hr by FRET assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 394.43, ALogP 1.54, HBA 7, HBD 1, PSA 99.27, QED 0.83
Compound (SMILES): CN1C(=O)[C@]2(N=C1N)c1cc(-c3cncc(C#N)c3)ccc1O[C@H]1CCOC[C@@H]12
InChIKey: VYSWEVZQGBJWAK-MDKPJZGXSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver cathepsin D measured for 1 hr by FRET assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 389.42, ALogP 1.4, HBA 7, HBD 1, PSA 113.83, QED 0.79
Compound (SMILES): CN1C(=O)[C@]2(N=C1N)c1cc(-c3cncnc3)ccc1O[C@H]1CCOC[C@@H]12
InChIKey: RJSNCSMBORZTJH-QOKNQOGYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver cathepsin D measured for 1 hr by FRET assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 365.39, ALogP 0.92, HBA 7, HBD 1, PSA 102.93, QED 0.81