lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(C(=O)NC(=S)Nc2ccc(S(N)(=O)=O)cc2)c1OC
InChIKey: HRXPOTRLVIPBBO-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of Canavalia ensiformis (jack bean) urease assessed as release of ammonia after 30 min by indophenol method
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 395.46, ALogP 1.48, HBA 6, HBD 3, PSA 119.75, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1
InChIKey: KZTQXHJTRKKEEJ-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of Canavalia ensiformis (jack bean) urease assessed as release of ammonia after 30 min by indophenol method
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 414.85, ALogP 2.02, HBA 6, HBD 3, PSA 144.43, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2cccc(F)c2)cc1
InChIKey: RCSKEOZFEKWCMW-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of Canavalia ensiformis (jack bean) urease assessed as release of ammonia after 30 min by indophenol method
Measurement: Ki = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 353.4, ALogP 1.6, HBA 4, HBD 3, PSA 101.29, QED 0.73
Compound (SMILES): COc1ccc(C(=O)NC(=S)Nc2ccc(S(N)(=O)=O)cc2)c(OC)c1OC
InChIKey: VHDFPWKESGSWFS-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of Canavalia ensiformis (jack bean) urease assessed as release of ammonia after 30 min by indophenol method
Measurement: Ki = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 425.49, ALogP 1.49, HBA 7, HBD 3, PSA 128.98, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1
InChIKey: FPBWRBBCLLFFBF-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of Canavalia ensiformis (jack bean) urease assessed as release of ammonia after 30 min by indophenol method
Measurement: Ki = 5590 nM (pChEMBL 5.25)
Descriptors: MW 414.85, ALogP 2.02, HBA 6, HBD 3, PSA 144.43, QED 0.39
Compound (SMILES): CCCCCCCCCCCC(=O)NC(=S)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: KMRDXSMLSSULCJ-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of Canavalia ensiformis (jack bean) urease assessed as release of ammonia after 30 min by indophenol method
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 413.61, ALogP 4.07, HBA 4, HBD 3, PSA 101.29, QED 0.35
Compound (SMILES): COc1cc(OC)cc(C(=O)NC(=S)Nc2ccc(S(N)(=O)=O)cc2)c1
InChIKey: ZKLFYPTVNLTDIW-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of Canavalia ensiformis (jack bean) urease assessed as release of ammonia after 30 min by indophenol method
Measurement: Ki = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 395.46, ALogP 1.48, HBA 6, HBD 3, PSA 119.75, QED 0.66
Compound (SMILES): CCC(CC(=O)NC(=S)Nc1ccc(S(N)(=O)=O)cc1)c1ccccc1
InChIKey: DAHUDWNJZDCYTQ-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of Canavalia ensiformis (jack bean) urease assessed as release of ammonia after 30 min by indophenol method
Measurement: Ki = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 391.52, ALogP 2.73, HBA 4, HBD 3, PSA 101.29, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)NC=O)cc1
InChIKey: BLADNMUEMJKCGP-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of Canavalia ensiformis (jack bean) urease assessed as release of ammonia after 30 min by indophenol method
Measurement: Ki = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 259.31, ALogP -0.22, HBA 4, HBD 3, PSA 101.29, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(Cl)cc2)cc1
InChIKey: PGMCAQXJGRLJTN-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of Canavalia ensiformis (jack bean) urease assessed as release of ammonia after 30 min by indophenol method
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 369.86, ALogP 2.11, HBA 4, HBD 3, PSA 101.29, QED 0.72
Compound (SMILES): Cc1ccc(C(=O)NC(=S)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: CPQITBDBKBUWFT-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of Canavalia ensiformis (jack bean) urease assessed as release of ammonia after 30 min by indophenol method
Measurement: Ki = 4320 nM (pChEMBL 5.369999885559082)
Descriptors: MW 349.44, ALogP 1.77, HBA 4, HBD 3, PSA 101.29, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: VTQFCLNJYSQGAY-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of Canavalia ensiformis (jack bean) urease assessed as release of ammonia after 30 min by indophenol method
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 380.41, ALogP 1.37, HBA 6, HBD 3, PSA 144.43, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2cccc(Cl)c2)cc1
InChIKey: YPBGFTFIWSSHFW-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of Canavalia ensiformis (jack bean) urease assessed as release of ammonia after 30 min by indophenol method
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 369.86, ALogP 2.11, HBA 4, HBD 3, PSA 101.29, QED 0.72
Compound (SMILES): Cc1cc(N)c2cc(NC(=N)NC(=N)Nc3ccc4nc(C)cc(N)c4c3)ccc2n1
InChIKey: INOAQBSEKZZDKR-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase (unknown origin)
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 413.49, ALogP 3.55, HBA 6, HBD 7, PSA 161.61, QED 0.2
Compound (SMILES): CC[n+]1c(C)cc(N)c2cc(Nc3nc(N)nc(Nc4ccc5c(c4)c(N)cc(C)[n+]5CC)n3)ccc21
InChIKey: BIBLDSDSEYODSI-UHFFFAOYSA-P
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase (unknown origin)
Measurement: IC50 = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 496.62, ALogP 3.64, HBA 8, HBD 5, PSA 148.55, QED 0.22
Compound (SMILES): Cc1cc(N)c2cc(Nc3nc(Nc4ccc5c(c4)c(N)cc(C)[n+]5C)nc(N(C)C)n3)ccc2[n+]1C
InChIKey: IVTDABFGNAFNLR-UHFFFAOYSA-P
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase (unknown origin)
Measurement: IC50 = 218.78 nM (pChEMBL 6.659999847412109)
Descriptors: MW 496.62, ALogP 3.16, HBA 8, HBD 4, PSA 125.77, QED 0.27
Compound (SMILES): CNc1nc(Nc2ccc3nc(C)cc(N)c3c2)nc(Nc2ccc3nc(C)cc(N)c3c2)n1
InChIKey: SMJZCFDPIHFQDV-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase (unknown origin)
Measurement: IC50 = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 452.53, ALogP 4.28, HBA 10, HBD 5, PSA 152.58, QED 0.26
Compound (SMILES): CNc1nc(Nc2ccc3nc(C)cc(NC)c3c2)nc(Nc2ccc3nc(C)cc(NC)c3c2)n1
InChIKey: YIOMZYNMZZNCPC-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase (unknown origin)
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 480.58, ALogP 5.2, HBA 10, HBD 5, PSA 124.6, QED 0.21
Compound (SMILES): C[n+]1c2ccccc2c(N)c2cc(Nc3nc(N)nc(Nc4ccc5c(c4)c(N)c4ccccc4[n+]5C)n3)ccc21
InChIKey: GKSUOXNMAWVGIP-UHFFFAOYSA-P
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase (unknown origin)
Measurement: IC50 = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 540.64, ALogP 4.37, HBA 8, HBD 5, PSA 148.55, QED 0.16
Compound (SMILES): Cc1cc(N)c2cc(Nc3nc(N)nc(Nc4ccc5nc(C)cc(N)c5c4)n3)ccc2n1
InChIKey: PBGZJIITLCRDPG-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase (unknown origin)
Measurement: IC50 = 51.29 nM (pChEMBL 7.289999961853027)
Descriptors: MW 438.5, ALogP 3.82, HBA 10, HBD 5, PSA 166.57, QED 0.28
Compound (SMILES): N=C(N)c1ccc(Nc2nc(N)nc(NC3=CCC(C(=N)N)C=C3)n2)cc1
InChIKey: UQRDLODKUGRPSA-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase (unknown origin)
Measurement: IC50 = 741.31 nM (pChEMBL 6.130000114440918)
Descriptors: MW 364.42, ALogP 1.29, HBA 8, HBD 7, PSA 188.49, QED 0.29
Compound (SMILES): Cc1cc(N(C)C)c2cc(Nc3nc(Cl)nc(Nc4ccc5nc(C)cc(N(C)C)c5c4)n3)ccc2n1
InChIKey: FMYFIYZYVICNSE-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase (unknown origin)
Measurement: IC50 = 3019.95 nM (pChEMBL 5.519999980926514)
Descriptors: MW 514.04, ALogP 5.86, HBA 9, HBD 2, PSA 94.99, QED 0.29
Compound (SMILES): CSc1nc(Nc2ccc3nc(C)cc(N)c3c2)nc(Nc2ccc3nc(C)cc(N)c3c2)n1
InChIKey: KCLZZQTXNVPFIK-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase (unknown origin)
Measurement: IC50 = 48.98 nM (pChEMBL 7.309999942779541)
Descriptors: MW 469.58, ALogP 4.96, HBA 10, HBD 4, PSA 140.55, QED 0.26
Compound (SMILES): CSc1nc(Nc2ccc3c(c2)c(=N)cc(C)n3C)nc(Nc2ccc3c(c2)c(=N)cc(C)n3C)n1
InChIKey: UCPCOCFNQYVWNO-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase (unknown origin)
Measurement: IC50 = 954.99 nM (pChEMBL 6.019999980926514)
Descriptors: MW 497.63, ALogP 4.64, HBA 10, HBD 4, PSA 120.29, QED 0.26
Compound (SMILES): COc1cc(C)nc2ccc(Nc3nc(Nc4ccc5nc(C)cc(OC)c5c4)nc(SC)n3)cc12
InChIKey: IOGGKWCHVBUUOR-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase (unknown origin)
Measurement: IC50 = 3890.45 nM (pChEMBL 5.409999847412109)
Descriptors: MW 499.6, ALogP 5.81, HBA 10, HBD 2, PSA 106.97, QED 0.27
Compound (SMILES): CSc1nc(Nc2ccc3nc(C)cc(N)c3c2)nc(N(C)c2ccc3ncccc3c2)n1
InChIKey: UPGCFRDPWVDFKK-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase (unknown origin)
Measurement: IC50 = 3467.37 nM (pChEMBL 5.460000038146973)
Descriptors: MW 454.56, ALogP 5.09, HBA 9, HBD 2, PSA 105.74, QED 0.35
Compound (SMILES): COc1cc(C)nc2ccc(Nc3nc(Nc4ccc5nc(C)cc(N)c5c4)nc(SC)n3)cc12
InChIKey: CFTIGFGMQIDELM-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase (unknown origin)
Measurement: IC50 = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 484.59, ALogP 5.38, HBA 10, HBD 3, PSA 123.76, QED 0.27
Compound (SMILES): CSc1nc(Nc2ccc3nc(C)cc(N)c3c2)nc(Nc2ccc3nc(C)cc(N(C)C)c3c2)n1
InChIKey: QKDPMXVGMJXKLC-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase (unknown origin)
Measurement: IC50 = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 497.63, ALogP 5.44, HBA 10, HBD 3, PSA 117.77, QED 0.26
Compound (SMILES): CSc1nc(Nc2ccc3nc(C)cc(C)c3c2)nc(Nc2ccc3nc(C)cc(N)c3c2)n1
InChIKey: KUANWRVFELXPFZ-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase (unknown origin)
Measurement: IC50 = 3388.44 nM (pChEMBL 5.46999979019165)
Descriptors: MW 468.59, ALogP 5.68, HBA 9, HBD 3, PSA 114.53, QED 0.28
Compound (SMILES): CSc1nc(Nc2ccc3ncccc3c2)nc(Nc2ccc3nc(C)cc(N)c3c2)n1
InChIKey: FSDMZYVXFIAFTP-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase (unknown origin)
Measurement: IC50 = 2570.4 nM (pChEMBL 5.590000152587891)
Descriptors: MW 440.54, ALogP 5.07, HBA 9, HBD 3, PSA 114.53, QED 0.32
Compound (SMILES): Cc1cc(N)c2cc(Nc3nc(N)nc(Nc4ccc5c(c4)c(N)cc(C)[n+]5C)n3)ccc2[n+]1C
InChIKey: FYKAZMKTRQUZNR-UHFFFAOYSA-P
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase (unknown origin)
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 468.57, ALogP 2.68, HBA 8, HBD 5, PSA 148.55, QED 0.25
Compound (SMILES): O=C1c2cccc3cccc(c23)C(=O)N1CCc1ccccn1
InChIKey: AGTMNWJQBPSYNZ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A2 catalytic domain (446 to 789 residues) expressed in Escherichia coli BL21 cells using [3H]-cGMP as substrate after 15 mins by liquid scintillation analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 302.33, ALogP 3.07, HBA 3, HBD 0, PSA 50.27, QED 0.7
Compound (SMILES): O=C(/C=C/c1ccc(F)cc1)c1ccc([N+](=O)[O-])cc1
InChIKey: YMQIOFDMELMTTG-XCVCLJGOSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using tyramine hydrochloride as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins in presence of horse radish peroxidase by Ampliflu Red based fluorescence microplate reader
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 271.25, ALogP 3.63, HBA 3, HBD 0, PSA 60.21, QED 0.37
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: OEFOVQFJRDIUTL-NYYWCZLTSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using tyramine hydrochloride as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins in presence of horse radish peroxidase by Ampliflu Red based fluorescence microplate reader
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 283.28, ALogP 3.5, HBA 4, HBD 0, PSA 69.44, QED 0.36
Compound (SMILES): CCCN1C(=O)[C@@H](Oc2ccccc2)[C@H]1c1ccc(S(C)(=O)=O)cc1
InChIKey: DWXKGZDXBKCCFJ-MSOLQXFVSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of Ovis aries (sheep) cyclooxygenase-2 using arachidonic acid as substrate by chemiluminescent assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 359.45, ALogP 2.83, HBA 4, HBD 0, PSA 63.68, QED 0.74
Compound (SMILES): CC(C)N1C(=O)[C@@H](Oc2ccccc2)[C@H]1c1ccc(S(C)(=O)=O)cc1
InChIKey: QGBAWXKTUGBPFG-MSOLQXFVSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of Ovis aries (sheep) cyclooxygenase-2 using arachidonic acid as substrate by chemiluminescent assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 359.45, ALogP 2.83, HBA 4, HBD 0, PSA 63.68, QED 0.77
Compound (SMILES): CCCCN1C(=O)[C@@H](Oc2ccccc2)[C@H]1c1ccc(S(C)(=O)=O)cc1
InChIKey: VBVLDHQWGISOJW-MOPGFXCFSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of Ovis aries (sheep) cyclooxygenase-2 using arachidonic acid as substrate by chemiluminescent assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 373.47, ALogP 3.22, HBA 4, HBD 0, PSA 63.68, QED 0.7
Compound (SMILES): CCCCCN1C(=O)[C@@H](Oc2ccccc2)[C@H]1c1ccc(S(C)(=O)=O)cc1
InChIKey: GEPFHSWMJJNRBR-UXHICEINSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of Ovis aries (sheep) cyclooxygenase-2 using arachidonic acid as substrate by chemiluminescent assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 387.5, ALogP 3.61, HBA 4, HBD 0, PSA 63.68, QED 0.51
Compound (SMILES): Cl.O=C(/C=C/c1ccco1)Nc1ccc(O)c(NC(=O)[C@@H]2CCCN2)c1
InChIKey: HWVWBHRBALWEFC-NHBIONMLSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus (A/chicken/Shandong/LY/2008(H9N2)) neuraminidase using 4-MU-NANA as substrate preincubated with enzyme for 5 min prior to substrate addition measured after 30-60 min by fluorescence analysis
Measurement: IC50 = 85300 nM (pChEMBL 4.070000171661377)
Descriptors: MW 341.37, ALogP 2.33, HBA 5, HBD 4, PSA 103.6, QED 0.38
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)Nc1cc(NC(=O)/C=C/c2ccc(O)c(O)c2)ccc1O.Cl
InChIKey: YMVWZCNJZKIPST-QQKBBJKVSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus (A/chicken/Shandong/LY/2008(H9N2)) neuraminidase using 4-MU-NANA as substrate preincubated with enzyme for 5 min prior to substrate addition measured after 30-60 min by fluorescence analysis
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 399.45, ALogP 2.77, HBA 6, HBD 6, PSA 144.91, QED 0.24
Compound (SMILES): Nc1ncn(Cc2ccccc2)c2ncnc1-2
InChIKey: ZRRXJVVXTVXDII-UHFFFAOYSA-N
Target: DNA-3-methyladenine glycosylase 1 (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P05100
Assay: Inhibition of Escherichia coli DNA-3-methyladenine glycosylase 1
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 225.25, ALogP 1.41, HBA 5, HBD 1, PSA 69.62, QED 0.72
Compound (SMILES): CCCCCn1nc(C(=O)NN2CCCCC2)cc1-c1ccccc1
InChIKey: HSVCZCAJQDZYMB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at CB1 receptor (unknown origin)
Measurement: Ki = 256.4 nM (pChEMBL 6.590000152587891)
Descriptors: MW 340.47, ALogP 3.87, HBA 4, HBD 1, PSA 50.16, QED 0.78
Compound (SMILES): CCCCCCCn1nc(C(=O)NN2CCCCC2)cc1-c1ccccc1
InChIKey: CETZMRBZZCWBAU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at CB1 receptor (unknown origin)
Measurement: Ki = 327.3 nM (pChEMBL 6.489999771118164)
Descriptors: MW 368.53, ALogP 4.65, HBA 4, HBD 1, PSA 50.16, QED 0.66
Compound (SMILES): Cc1c(C(=O)NCC23CC4CC(CC(C4)C2)C3)nn(CCCCCCl)c1-c1ccccc1
InChIKey: YCSPWMPBFWQFTH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at CB1 receptor (unknown origin)
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 454.06, ALogP 6.21, HBA 3, HBD 1, PSA 46.92, QED 0.36
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(C)c1-c1ccc(Cl)cc1
InChIKey: QZPGHFXQQXHGEM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at CB1 receptor (unknown origin)
Measurement: Ki = 34673.7 nM (pChEMBL 4.460000038146973)
Descriptors: MW 332.84, ALogP 3.18, HBA 4, HBD 1, PSA 50.16, QED 0.94
Compound (SMILES): Cc1c(NC(=O)N2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)cc1
InChIKey: OKFVHQOOPINIEL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at CB1 receptor (unknown origin)
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 508.25, ALogP 6.93, HBA 3, HBD 1, PSA 50.16, QED 0.42
Compound (SMILES): O=C(NN1CCCCC1)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCc1cc([N+](=O)[O-])ccc1-2
InChIKey: HOQMFRXDGJEXPD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at CB1 receptor (unknown origin)
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 500.39, ALogP 5.37, HBA 6, HBD 1, PSA 93.3, QED 0.38
Compound (SMILES): O=C(NC1CCCCC1)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Br)cc2)c1CO
InChIKey: ZRJXRICFWLDCDT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at CB1 receptor (unknown origin)
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 523.26, ALogP 6.16, HBA 4, HBD 2, PSA 67.15, QED 0.42
Compound (SMILES): Cc1c(C(=O)Nc2ccc(-c3ccsc3)cc2)nn(CCCCCCl)c1-c1ccccc1
InChIKey: GKGNNZNHKIBWOJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at CB1 receptor (unknown origin)
Measurement: Ki = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 464.03, ALogP 7.25, HBA 4, HBD 1, PSA 46.92, QED 0.21
Compound (SMILES): Cc1c(C(=O)N(C)c2ccccc2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)cc1
InChIKey: YISUQIDKCAULIU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at CB1 receptor (unknown origin)
Measurement: Ki = 31.12 nM (pChEMBL 7.510000228881836)
Descriptors: MW 515.24, ALogP 7.19, HBA 3, HBD 0, PSA 38.13, QED 0.29
Compound (SMILES): Cc1c(C(=O)NN2CCOCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccccc1Br
InChIKey: GEGJABYLALYXFH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at CB1 receptor (unknown origin)
Measurement: Ki = 11.67 nM (pChEMBL 7.929999828338623)
Descriptors: MW 510.22, ALogP 4.89, HBA 5, HBD 1, PSA 59.39, QED 0.54
Compound (SMILES): COCc1c(C(=O)NC2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1C1C2(C)CCC(C2)C1(C)C
InChIKey: BYNMFBSZECDGSU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at CB1 receptor (unknown origin)
Measurement: Ki = 240.99 nM (pChEMBL 6.619999885559082)
Descriptors: MW 518.53, ALogP 7.32, HBA 4, HBD 1, PSA 56.15, QED 0.44
Compound (SMILES): Cc1ccc(Cn2nc(C(=O)NC3CC4CCC3(C)C4(C)C)c(C)c2-c2ccc(Cl)c(C)c2)cc1
InChIKey: KREWVKHFEXJRTN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at CB1 receptor (unknown origin)
Measurement: Ki = 399.94 nM (pChEMBL 6.400000095367432)
Descriptors: MW 490.09, ALogP 7.12, HBA 3, HBD 1, PSA 46.92, QED 0.41
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)NCCc1ccc(O)c(O)c1
InChIKey: KZUJJPCTENPKOE-XBXARRHUSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of butyrylcholinesterase (unknown origin)
Measurement: EC50 = 41290 nM (pChEMBL 4.380000114440918)
Descriptors: MW 299.33, ALogP 2.18, HBA 4, HBD 4, PSA 89.79, QED 0.5
Compound (SMILES): CCCc1nc(N2CCC(C)CC2)nc2c1Nc1ccccc1S2
InChIKey: BSRCTCMREBPJCR-UHFFFAOYSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: Inhibition of Glycine max (soybean) 15-lipoxygenase activity assessed as decrease in peroxide formation using linoleic acid as substrate preincubated with enzyme for 5 min prior to substrate addition measured after 7 min by MBTH-DMAB method
Measurement: Ki = 486 nM (pChEMBL 6.309999942779541)
Descriptors: MW 340.5, ALogP 4.87, HBA 5, HBD 1, PSA 41.05, QED 0.69
Compound (SMILES): CCCc1nc(N2CCN(C)CC2)nc2c1Nc1ccccc1S2
InChIKey: DXYDTHWIVOJBPB-UHFFFAOYSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: Inhibition of Glycine max (soybean) 15-lipoxygenase activity assessed as decrease in peroxide formation using linoleic acid as substrate preincubated with enzyme for 5 min prior to substrate addition measured after 7 min by MBTH-DMAB method
Measurement: Ki = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 341.48, ALogP 3.39, HBA 6, HBD 1, PSA 44.29, QED 0.74
Compound (SMILES): Cc1c(C(=O)O)oc2cccc(OCc3ccc4nsnc4c3)c12
InChIKey: CZCPERJVDUPGST-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Displacement of [125I]ET-1 from ETA receptor in Sprague-Dawley Rattus norvegicus (rat) myocardium after 1 hr
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 340.36, ALogP 4.02, HBA 6, HBD 1, PSA 85.45, QED 0.6
Compound (SMILES): Cc1c(C(=O)O)oc2cccc(OCc3ccc4nonc4c3)c12
InChIKey: CMIBWCCRWSUGLJ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Displacement of [125I]ET-1 from ETA receptor in Sprague-Dawley Rattus norvegicus (rat) myocardium after 1 hr
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 324.29, ALogP 3.55, HBA 6, HBD 1, PSA 98.59, QED 0.61
Compound (SMILES): CC(/C=C/c1ccccc1)=N\NC(=O)c1ccncc1
InChIKey: COSOIDVYPRKBNX-OZOLYBCPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 265.32, ALogP 2.9, HBA 3, HBD 1, PSA 54.35, QED 0.68
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCSc1nc2ccccc2c(=O)n1CCc1ccccc1
InChIKey: OJBBUZYWTXUBEY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 469.57, ALogP 4.42, HBA 6, HBD 0, PSA 72.27, QED 0.17
Compound (SMILES): Cc1nc[nH]c1[C@@H]1c2nc[nH]c2CCN1Cc1nc2ccccc2[nH]1
InChIKey: DNIJCXVBKOHALG-GOSISDBHSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora2 (unknown origin)
Measurement: Ki < 100000 nM (pChEMBL 4)
Descriptors: MW 333.4, ALogP 2.47, HBA 4, HBD 3, PSA 89.28, QED 0.54
Compound (SMILES): Cc1nc[nH]c1[C@H]1c2nc[nH]c2CCN1Cc1nc2ccccc2[nH]1
InChIKey: DNIJCXVBKOHALG-SFHVURJKSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora2 (unknown origin)
Measurement: Ki < 100000 nM (pChEMBL 4)
Descriptors: MW 333.4, ALogP 2.47, HBA 4, HBD 3, PSA 89.28, QED 0.54
Compound (SMILES): Cc1cccn2cc(CN(Cc3nc4ccccc4c(=O)[nH]3)C(C)C)nc12
InChIKey: XLNDVZHABMGNEZ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora2 (unknown origin)
Measurement: Ki < 100000 nM (pChEMBL 4)
Descriptors: MW 361.45, ALogP 3.29, HBA 5, HBD 1, PSA 66.29, QED 0.59
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)[n+]([O-])c1c3ccccc3[nH]c1[n+]2[O-]
InChIKey: QPPGFHBXOBMEKB-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora2 (unknown origin)
Measurement: IC50 < 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 296.24, ALogP 1.65, HBA 4, HBD 1, PSA 112.81, QED 0.25
Compound (SMILES): COc1cc(O)c(C2CC(=O)c3c(O)cc(O)cc3O2)cc1C/C=C(\C)CCC=C(C)C
InChIKey: CZVSHXUUSIQWSO-LZYBPNLTSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 438.52, ALogP 5.75, HBA 6, HBD 3, PSA 96.22, QED 0.48
Compound (SMILES): CC(C)=CCC/C(C)=C/Cc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)c(O)cc1O
InChIKey: CGAAHNXTXSLXAJ-VIZOYTHASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 16210 nM (pChEMBL 4.789999961853027)
Descriptors: MW 422.48, ALogP 5.52, HBA 6, HBD 4, PSA 111.13, QED 0.39
Compound (SMILES): COc1cc(O)c(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1C/C=C(\C)CCC=C(C)C
InChIKey: QGNFPYTXEYXYEC-LZYBPNLTSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin)
Measurement: Ki = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 436.5, ALogP 5.82, HBA 6, HBD 3, PSA 100.13, QED 0.4
Compound (SMILES): COc1cc(/C(C)=N\NC(N)=S)cc(OC)c1OC
InChIKey: MAUDBTSCSBAQQG-AUWJEWJLSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 283.35, ALogP 1.27, HBA 5, HBD 2, PSA 78.1, QED 0.48
Compound (SMILES): O=C(/C=C/c1ccccc1O)c1cc(Cl)ccc1O
InChIKey: OZKSXJSJFXQLSC-FNORWQNLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR in human LNCAP cells assessed as reduction in DHT-induced cell growth treated for every 2 days for 4 days by hemocytometry
Measurement: IC50 = 3740 nM (pChEMBL 5.429999828338623)
Descriptors: MW 274.7, ALogP 3.65, HBA 3, HBD 2, PSA 57.53, QED 0.66
Compound (SMILES): Cc1ccc(/C=C/C(=O)c2cc(Cl)ccc2O)cc1
InChIKey: WJDZYSGZLCUOCA-SOFGYWHQSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB expressed in baculovirus-infected BTI insect cells assessed as H2O2 production by resorufin dye based fluorimetric method
Measurement: Ki = 7220 nM (pChEMBL 5.139999866485596)
Descriptors: MW 272.73, ALogP 4.25, HBA 2, HBD 1, PSA 37.3, QED 0.67
Compound (SMILES): COc1ccc(/C=C/C(=O)c2cc(Cl)ccc2O)cc1OC
InChIKey: SEXLWJRBWGLPOV-ZZXKWVIFSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR in human LNCAP cells assessed as reduction in DHT-induced transcriptional activation after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 5250 nM (pChEMBL 5.28000020980835)
Descriptors: MW 318.76, ALogP 3.96, HBA 4, HBD 1, PSA 55.76, QED 0.67
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)c1cc(O)ccc1O
InChIKey: NMANELLSWUVZNL-XVNBXDOJSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulation at human alpha7 nACHR expressed in Xenopus oocyte assessed as potentiation of ACh-induced current at holding potential of -80 mV measured as ACh EC50 at 1 uM by electrophysiology (Rvb = 176 uM)
Measurement: EC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 256.26, ALogP 2.7, HBA 4, HBD 3, PSA 77.76, QED 0.45
Compound (SMILES): O=C(c1ccc(OCCCN2CCCCC2)cc1)C1CC1
InChIKey: GEURKKDLGWDNKE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A expressed in baculovirus infected insect cell membranes using kynuramine as substrate after 15 to 20 mins by discontinuous fluorimetric method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 287.4, ALogP 3.53, HBA 3, HBD 0, PSA 29.54, QED 0.57
Compound (SMILES): CSc1nc(Nc2cccc(C(=N)N)c2)nc(Nc2ccc3nc(C)cc(N)c3c2)n1
InChIKey: NCELFAGCLPWPDC-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase (unknown origin)
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 431.53, ALogP 3.8, HBA 9, HBD 5, PSA 151.51, QED 0.17
Compound (SMILES): CSc1nc(Nc2ccc(C#N)cc2)nc(Nc2ccc3nc(C)cc(N)c3c2)n1
InChIKey: TWECDJVDDORTKE-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase (unknown origin)
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 414.5, ALogP 4.39, HBA 9, HBD 3, PSA 125.43, QED 0.41
Compound (SMILES): CSc1nc(Nc2ccc3nc(C)cc(C)c3c2)nc(Nc2ccnc3ccccc23)n1
InChIKey: PSCVKOQPIDCCCY-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase (unknown origin)
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 439.55, ALogP 5.79, HBA 8, HBD 2, PSA 88.51, QED 0.33
Compound (SMILES): COc1ccc2nccc(Nc3nc(Nc4ccc5nc(C)cc(C)c5c4)nc(SC)n3)c2c1
InChIKey: VSZBUCTXTCDPIA-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase (unknown origin)
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 469.57, ALogP 5.8, HBA 9, HBD 2, PSA 97.74, QED 0.3
Compound (SMILES): CSc1nc(Nc2ccc3nc[nH]c3c2)nc(Nc2ccc3nc(C)cc(C)c3c2)n1
InChIKey: WMYUATNLWHZESU-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase (unknown origin)
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 428.53, ALogP 5.12, HBA 8, HBD 3, PSA 104.3, QED 0.33
Compound (SMILES): CCn1c2ccccc2c2cc(Nc3nc(Nc4ccc5nc(C)cc(N)c5c4)nc(SC)n3)ccc21
InChIKey: NSVLOYUUJBWPHE-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase (unknown origin)
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 506.64, ALogP 6.65, HBA 9, HBD 3, PSA 106.57, QED 0.22
Compound (SMILES): CCc1cc(Nc2nc(Nc3ccc4nc(C)cc(N)c4c3)nc(SC)n2)ccn1
InChIKey: YWLYURBPMIMNRX-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase (unknown origin)
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 418.53, ALogP 4.48, HBA 9, HBD 3, PSA 114.53, QED 0.39
Compound (SMILES): CCN(CC)c1nc(Nc2ccc3ncccc3c2)nc(Nc2ccc3nc(C)cc(N)c3c2)n1
InChIKey: YSBNFKTUVYZORY-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase (unknown origin)
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 465.57, ALogP 5.19, HBA 9, HBD 3, PSA 117.77, QED 0.3
Compound (SMILES): CCN(CC)c1nc(Nc2ccncc2)nc(Nc2ccc3nc(C)cc(C)c3c2)n1
InChIKey: DHBYRFZICLEELZ-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase (unknown origin)
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 414.52, ALogP 4.77, HBA 8, HBD 2, PSA 91.75, QED 0.45
Compound (SMILES): Cc1cc(N)c2cc(Nc3ccnc(Nc4ccc5nc(C)cc(N)c5c4)n3)ccc2n1
InChIKey: FOQCMEHDADMERU-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase (unknown origin)
Measurement: IC50 = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 422.5, ALogP 4.84, HBA 8, HBD 4, PSA 127.66, QED 0.32
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(Cl)cc2)cc1
InChIKey: PGMCAQXJGRLJTN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase-2 expressed in Escherichia coli incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: IC50 = 12.94 nM (pChEMBL 7.889999866485596)
Descriptors: MW 369.86, ALogP 2.11, HBA 4, HBD 3, PSA 101.29, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: VTQFCLNJYSQGAY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase-2 expressed in Escherichia coli incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: IC50 = 749.28 nM (pChEMBL 6.119999885559082)
Descriptors: MW 380.41, ALogP 1.37, HBA 6, HBD 3, PSA 144.43, QED 0.41
Compound (SMILES): Cc1cc(N)c2cc(NC(=N)NC(=N)Nc3ccc4nc(C)cc(N)c4c3)ccc2n1
InChIKey: INOAQBSEKZZDKR-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase (unknown origin)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 413.49, ALogP 3.55, HBA 6, HBD 7, PSA 161.61, QED 0.2
Compound (SMILES): CC[n+]1c(C)cc(N)c2cc(Nc3nc(N)nc(Nc4ccc5c(c4)c(N)cc(C)[n+]5CC)n3)ccc21
InChIKey: BIBLDSDSEYODSI-UHFFFAOYSA-P
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase (unknown origin)
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 496.62, ALogP 3.64, HBA 8, HBD 5, PSA 148.55, QED 0.22
Compound (SMILES): Cc1cc(N)c2cc(Nc3nc(Nc4ccc5c(c4)c(N)cc(C)[n+]5C)nc(N(C)C)n3)ccc2[n+]1C
InChIKey: IVTDABFGNAFNLR-UHFFFAOYSA-P
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase (unknown origin)
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 496.62, ALogP 3.16, HBA 8, HBD 4, PSA 125.77, QED 0.27
Compound (SMILES): CNc1nc(Nc2ccc3nc(C)cc(N)c3c2)nc(Nc2ccc3nc(C)cc(N)c3c2)n1
InChIKey: SMJZCFDPIHFQDV-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase (unknown origin)
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 452.53, ALogP 4.28, HBA 10, HBD 5, PSA 152.58, QED 0.26
Compound (SMILES): CNc1nc(Nc2ccc3nc(C)cc(NC)c3c2)nc(Nc2ccc3nc(C)cc(NC)c3c2)n1
InChIKey: YIOMZYNMZZNCPC-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase (unknown origin)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 480.58, ALogP 5.2, HBA 10, HBD 5, PSA 124.6, QED 0.21
Compound (SMILES): C[n+]1c2ccccc2c(N)c2cc(Nc3nc(N)nc(Nc4ccc5c(c4)c(N)c4ccccc4[n+]5C)n3)ccc21
InChIKey: GKSUOXNMAWVGIP-UHFFFAOYSA-P
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase (unknown origin)
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 540.64, ALogP 4.37, HBA 8, HBD 5, PSA 148.55, QED 0.16
Compound (SMILES): Cc1cc(N)c2cc(Nc3nc(N)nc(Nc4ccc5nc(C)cc(N)c5c4)n3)ccc2n1
InChIKey: PBGZJIITLCRDPG-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase (unknown origin)
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 438.5, ALogP 3.82, HBA 10, HBD 5, PSA 166.57, QED 0.28
Compound (SMILES): N=C(N)c1ccc(Nc2nc(N)nc(NC3=CCC(C(=N)N)C=C3)n2)cc1
InChIKey: UQRDLODKUGRPSA-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase (unknown origin)
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 364.42, ALogP 1.29, HBA 8, HBD 7, PSA 188.49, QED 0.29
Compound (SMILES): Cc1cc(N(C)C)c2cc(Nc3nc(Cl)nc(Nc4ccc5nc(C)cc(N(C)C)c5c4)n3)ccc2n1
InChIKey: FMYFIYZYVICNSE-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase (unknown origin)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 514.04, ALogP 5.86, HBA 9, HBD 2, PSA 94.99, QED 0.29
Compound (SMILES): CSc1nc(Nc2ccc3nc(C)cc(N)c3c2)nc(Nc2ccc3nc(C)cc(N)c3c2)n1
InChIKey: KCLZZQTXNVPFIK-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase (unknown origin)
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 469.58, ALogP 4.96, HBA 10, HBD 4, PSA 140.55, QED 0.26
Compound (SMILES): CSc1nc(Nc2ccc3c(c2)c(=N)cc(C)n3C)nc(Nc2ccc3c(c2)c(=N)cc(C)n3C)n1
InChIKey: UCPCOCFNQYVWNO-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase (unknown origin)
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 497.63, ALogP 4.64, HBA 10, HBD 4, PSA 120.29, QED 0.26
Compound (SMILES): COc1cc(C)nc2ccc(Nc3nc(Nc4ccc5nc(C)cc(OC)c5c4)nc(SC)n3)cc12
InChIKey: IOGGKWCHVBUUOR-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase (unknown origin)
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 499.6, ALogP 5.81, HBA 10, HBD 2, PSA 106.97, QED 0.27
Compound (SMILES): CSc1nc(Nc2ccc3nc(C)cc(N)c3c2)nc(N(C)c2ccc3ncccc3c2)n1
InChIKey: UPGCFRDPWVDFKK-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase (unknown origin)
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 454.56, ALogP 5.09, HBA 9, HBD 2, PSA 105.74, QED 0.35
Compound (SMILES): COc1cc(C)nc2ccc(Nc3nc(Nc4ccc5nc(C)cc(N)c5c4)nc(SC)n3)cc12
InChIKey: CFTIGFGMQIDELM-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase (unknown origin)
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 484.59, ALogP 5.38, HBA 10, HBD 3, PSA 123.76, QED 0.27
Compound (SMILES): CSc1nc(Nc2ccc3nc(C)cc(N)c3c2)nc(Nc2ccc3nc(C)cc(N(C)C)c3c2)n1
InChIKey: QKDPMXVGMJXKLC-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase (unknown origin)
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 497.63, ALogP 5.44, HBA 10, HBD 3, PSA 117.77, QED 0.26
Compound (SMILES): CSc1nc(Nc2ccc3nc(C)cc(C)c3c2)nc(Nc2ccc3nc(C)cc(N)c3c2)n1
InChIKey: KUANWRVFELXPFZ-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase (unknown origin)
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 468.59, ALogP 5.68, HBA 9, HBD 3, PSA 114.53, QED 0.28
Compound (SMILES): CSc1nc(Nc2ccc3ncccc3c2)nc(Nc2ccc3nc(C)cc(N)c3c2)n1
InChIKey: FSDMZYVXFIAFTP-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase (unknown origin)
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 440.54, ALogP 5.07, HBA 9, HBD 3, PSA 114.53, QED 0.32
Compound (SMILES): Cc1cc(N)c2cc(Nc3nc(N)nc(Nc4ccc5c(c4)c(N)cc(C)[n+]5C)n3)ccc2[n+]1C
InChIKey: FYKAZMKTRQUZNR-UHFFFAOYSA-P
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase (unknown origin)
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 468.57, ALogP 2.68, HBA 8, HBD 5, PSA 148.55, QED 0.25
Compound (SMILES): O=C(/C=C/c1ccc(F)cc1)c1ccc([N+](=O)[O-])cc1
InChIKey: YMQIOFDMELMTTG-XCVCLJGOSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using tyramine hydrochloride as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins in presence of horse radish peroxidase by Ampliflu Red based fluorescence microplate reader
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 271.25, ALogP 3.63, HBA 3, HBD 0, PSA 60.21, QED 0.37
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: OEFOVQFJRDIUTL-NYYWCZLTSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using tyramine hydrochloride as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins in presence of horse radish peroxidase by Ampliflu Red based fluorescence microplate reader
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 283.28, ALogP 3.5, HBA 4, HBD 0, PSA 69.44, QED 0.36
Compound (SMILES): CCCN1C(=O)[C@@H](Oc2ccccc2)[C@H]1c1ccc(S(C)(=O)=O)cc1
InChIKey: DWXKGZDXBKCCFJ-MSOLQXFVSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of Ovis aries (sheep) cyclooxygenase-1 using arachidonic acid as substrate by chemiluminescent assay
Measurement: IC50 = 21700 nM (pChEMBL 4.659999847412109)
Descriptors: MW 359.45, ALogP 2.83, HBA 4, HBD 0, PSA 63.68, QED 0.74
Compound (SMILES): CC(C)N1C(=O)[C@@H](Oc2ccccc2)[C@H]1c1ccc(S(C)(=O)=O)cc1
InChIKey: QGBAWXKTUGBPFG-MSOLQXFVSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of Ovis aries (sheep) cyclooxygenase-1 using arachidonic acid as substrate by chemiluminescent assay
Measurement: IC50 = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 359.45, ALogP 2.83, HBA 4, HBD 0, PSA 63.68, QED 0.77
Compound (SMILES): CCCCN1C(=O)[C@@H](Oc2ccccc2)[C@H]1c1ccc(S(C)(=O)=O)cc1
InChIKey: VBVLDHQWGISOJW-MOPGFXCFSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of Ovis aries (sheep) cyclooxygenase-1 using arachidonic acid as substrate by chemiluminescent assay
Measurement: IC50 = 20900 nM (pChEMBL 4.679999828338623)
Descriptors: MW 373.47, ALogP 3.22, HBA 4, HBD 0, PSA 63.68, QED 0.7
Compound (SMILES): CCCCCN1C(=O)[C@@H](Oc2ccccc2)[C@H]1c1ccc(S(C)(=O)=O)cc1
InChIKey: GEPFHSWMJJNRBR-UXHICEINSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of Ovis aries (sheep) cyclooxygenase-1 using arachidonic acid as substrate by chemiluminescent assay
Measurement: IC50 = 21200 nM (pChEMBL 4.670000076293945)
Descriptors: MW 387.5, ALogP 3.61, HBA 4, HBD 0, PSA 63.68, QED 0.51
Compound (SMILES): CCCc1nc(N2CCN(C)CC2)nc2c1Nc1ccccc1S2
InChIKey: DXYDTHWIVOJBPB-UHFFFAOYSA-N
Target: Lipoxygenase (SINGLE PROTEIN), Glycine max
UniProt: Q39829
Assay: Inhibition of soybean lipoxygenase
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 341.48, ALogP 3.39, HBA 6, HBD 1, PSA 44.29, QED 0.74
Compound (SMILES): CC(/C=C/c1ccccc1)=N\NC(=O)c1ccncc1
InChIKey: COSOIDVYPRKBNX-OZOLYBCPSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 265.32, ALogP 2.9, HBA 3, HBD 1, PSA 54.35, QED 0.68
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCSc1nc2ccccc2c(=O)n1CCc1ccccc1
InChIKey: OJBBUZYWTXUBEY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human CA9 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 469.57, ALogP 4.42, HBA 6, HBD 0, PSA 72.27, QED 0.17
Compound (SMILES): CC(C)=CCC/C(C)=C/Cc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)c(O)cc1O
InChIKey: CGAAHNXTXSLXAJ-VIZOYTHASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 422.48, ALogP 5.52, HBA 6, HBD 4, PSA 111.13, QED 0.39
Compound (SMILES): COc1cc(O)c(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1C/C=C(\C)CCC=C(C)C
InChIKey: QGNFPYTXEYXYEC-LZYBPNLTSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 10950 nM (pChEMBL 4.960000038146973)
Descriptors: MW 436.5, ALogP 5.82, HBA 6, HBD 3, PSA 100.13, QED 0.4
Compound (SMILES): COc1cc(/C(C)=N\NC(N)=S)cc(OC)c1OC
InChIKey: MAUDBTSCSBAQQG-AUWJEWJLSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 283.35, ALogP 1.27, HBA 5, HBD 2, PSA 78.1, QED 0.48
Compound (SMILES): O=C(/C=C/c1ccccc1O)c1cc(Cl)ccc1O
InChIKey: OZKSXJSJFXQLSC-FNORWQNLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR in human LNCAP cells assessed as reduction in DHT-induced transcriptional activation after 24 hrs by luciferase reporter gene assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 274.7, ALogP 3.65, HBA 3, HBD 2, PSA 57.53, QED 0.66
Compound (SMILES): Cc1ccc(/C=C/C(=O)c2cc(Cl)ccc2O)cc1
InChIKey: WJDZYSGZLCUOCA-SOFGYWHQSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Rattus norvegicus (rat) lens aldose reductase
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 272.73, ALogP 4.25, HBA 2, HBD 1, PSA 37.3, QED 0.67
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)c1cc(O)ccc1O
InChIKey: NMANELLSWUVZNL-XVNBXDOJSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulation at human alpha7 nACHR expressed in Xenopus oocyte assessed as potentiation of 200 uM ACh-induced current at holding potential of -80 mV by electrophysiology
Measurement: EC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 256.26, ALogP 2.7, HBA 4, HBD 3, PSA 77.76, QED 0.45