lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1cc2c(nc(NCc3ccccc3)n3nc(-c4ccco4)nc23)n1
InChIKey: MMLCOPCVUQJKKW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell membrane
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 345.37, ALogP 2.88, HBA 8, HBD 1, PSA 86.07, QED 0.54
Compound (SMILES): C[C@H](Nc1nc2nn(C)cc2c2nc(-c3ccco3)nn12)c1ccccc1
InChIKey: OWWOFJVMVLDYOC-LBPRGKRZSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell membrane
Measurement: Ki = 55.2 nM (pChEMBL 7.260000228881836)
Descriptors: MW 359.39, ALogP 3.44, HBA 8, HBD 1, PSA 86.07, QED 0.53
Compound (SMILES): C[C@@H](Nc1nc2nn(C)cc2c2nc(-c3ccco3)nn12)c1ccccc1
InChIKey: OWWOFJVMVLDYOC-GFCCVEGCSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell membrane
Measurement: Ki = 38.2 nM (pChEMBL 7.420000076293945)
Descriptors: MW 359.39, ALogP 3.44, HBA 8, HBD 1, PSA 86.07, QED 0.53
Compound (SMILES): Cc1ccc(CNc2nc3nn(C)cc3c3nc(-c4ccco4)nn23)cc1
InChIKey: FPMBUTWGTHHSLU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell membrane
Measurement: Ki = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 359.39, ALogP 3.19, HBA 8, HBD 1, PSA 86.07, QED 0.53
Compound (SMILES): COc1ccc(CNc2nc3nn(C)cc3c3nc(-c4ccco4)nn23)cc1
InChIKey: MHQQFDVNGWLYMF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell membrane
Measurement: Ki = 177 nM (pChEMBL 6.75)
Descriptors: MW 375.39, ALogP 2.89, HBA 9, HBD 1, PSA 95.3, QED 0.5
Compound (SMILES): Cn1cc2c(nc(NCc3ccc(Cl)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: BSFFINUACIWIKO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell membrane
Measurement: Ki = 75.4 nM (pChEMBL 7.119999885559082)
Descriptors: MW 379.81, ALogP 3.54, HBA 8, HBD 1, PSA 86.07, QED 0.51
Compound (SMILES): Cn1cc2c(nc(NCc3ccc(F)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: COEIQPILCBFUEW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell membrane
Measurement: Ki = 87.5 nM (pChEMBL 7.059999942779541)
Descriptors: MW 363.36, ALogP 3.02, HBA 8, HBD 1, PSA 86.07, QED 0.53
Compound (SMILES): Cn1cc2c(nc(NCc3ccc(C(F)(F)F)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: FSPHFYJVKIBWCA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell membrane
Measurement: Ki = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 413.36, ALogP 3.9, HBA 8, HBD 1, PSA 86.07, QED 0.48
Compound (SMILES): COc1ccc(CNc2nc3nn(C)cc3c3nc(-c4ccco4)nn23)cc1OC
InChIKey: MWVVPKMOFGWWBE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell membrane
Measurement: Ki = 64.1 nM (pChEMBL 7.190000057220459)
Descriptors: MW 405.42, ALogP 2.9, HBA 10, HBD 1, PSA 104.53, QED 0.46
Compound (SMILES): Cn1cc2c(nc(NCc3ccc(-c4ccccc4)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: NTSZYLQRYJXMAS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell membrane
Measurement: Ki = 593 nM (pChEMBL 6.230000019073486)
Descriptors: MW 421.46, ALogP 4.55, HBA 8, HBD 1, PSA 86.07, QED 0.44
Compound (SMILES): Cn1cc2c(nc(NCCc3ccccc3)n3nc(-c4ccco4)nc23)n1
InChIKey: DOQMMBVTJMYBSJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell membrane
Measurement: Ki = 46.1 nM (pChEMBL 7.340000152587891)
Descriptors: MW 359.39, ALogP 2.93, HBA 8, HBD 1, PSA 86.07, QED 0.52
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc(CC)c(CC)c(=O)[nH]1
InChIKey: FJJLJIBQQGUEHI-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of human recombinant PDE9A2 at 1 uM by [3H]cGMP based tritium scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.59, ALogP 2.29, HBA 6, HBD 1, PSA 95.6, QED 0.67
Compound (SMILES): COC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(NS(C)(=O)=O)cc(C(=O)N[C@H](C)c2ccccc2)c1
InChIKey: JUAAGLFBLRABBL-BDHWBISBSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D by fluorescence assay
Measurement: IC50 = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 1010.22
Compound (SMILES): COC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1
InChIKey: BYPTUSJUZLWKPS-NVUXHHRNSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D by fluorescence assay
Measurement: IC50 = 5.84 nM (pChEMBL 8.229999542236328)
Descriptors: MW 1024.25
Compound (SMILES): COC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(C)=O
InChIKey: RMYLRTHTIYLUCB-NLPVQCNXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 707.87, ALogP 1.75, HBA 8, HBD 4, PSA 174.45, QED 0.18
Compound (SMILES): COC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(C)=O
InChIKey: BAGQHZIZGKYGNB-HSDQXRKWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 836, ALogP 0.5, HBA 10, HBD 6, PSA 246.64, QED 0.09
Compound (SMILES): COC(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(C)=O
InChIKey: MKMWZJMYZYDWCM-CLFZCTPNSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 610.75, ALogP 1.76, HBA 7, HBD 4, PSA 154.14, QED 0.21
Compound (SMILES): COC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](NC(=O)[C@H](C)O)C(C)C
InChIKey: WFMVRFNXMBGKEW-HVGQEOIXSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver cathepsin D using Mca-Gly-Lys-Pro-Ile-Leu-Phe-Phe-Arg-Leu-Lys-(Dnp)-D-Arg-NH2 as substrate preincubated for 15 mins followed by substrate addition measured every 5 mins for 120 mins by fluorescence analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 979.19, ALogP 0.35, HBA 12, HBD 7, PSA 287.18, QED 0.06
Compound (SMILES): COC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@@H](C)NC(=O)[C@H](CC(C)C)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](NC(=O)[C@H](C)O)C(C)C
InChIKey: WFMVRFNXMBGKEW-FXTBQCRKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 979.19, ALogP 0.35, HBA 12, HBD 7, PSA 287.18, QED 0.06
Compound (SMILES): COC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@@H](C)NC(=O)[C@H](CC(C)C)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](NC(=O)[C@H](C)O)C(C)C
InChIKey: WFMVRFNXMBGKEW-WNKJXKKFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 979.19, ALogP 0.35, HBA 12, HBD 7, PSA 287.18, QED 0.06
Compound (SMILES): CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](NC(=O)[C@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)O
InChIKey: VZRWUYQWJBSEAG-YGPBSGGXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by fluorescence assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 868.04, ALogP 0.27, HBA 10, HBD 8, PSA 277.87, QED 0.07
Compound (SMILES): CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](NC(=O)[C@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)NCc1ccccc1
InChIKey: GJTOCPGDDLTBBD-LHRJYYJOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by fluorescence assay
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 957.18, ALogP 1.5, HBA 10, HBD 8, PSA 269.67, QED 0.05
Compound (SMILES): CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](NC(=O)[C@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)NC(C)C
InChIKey: UXROPHBUPUPWOI-BQZHBXIKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by fluorescence assay
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 909.14, ALogP 0.71, HBA 10, HBD 8, PSA 269.67, QED 0.07
Compound (SMILES): COC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](NC(=O)[C@H](C)O)C(C)C
InChIKey: VOLBHADFPHYYLF-NZOZXCOESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by fluorescence assay
Measurement: IC50 = 5430 nM (pChEMBL 5.260000228881836)
Descriptors: MW 965.16, ALogP 0.01, HBA 12, HBD 8, PSA 295.97, QED 0.06
Compound (SMILES): COC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
InChIKey: NXDIWJUYMKBICN-QDBLDGTHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by fluorescence assay
Measurement: IC50 = 54.2 nM (pChEMBL 7.269999980926514)
Descriptors: MW 1041.26
Compound (SMILES): COC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](N)C(C)C
InChIKey: KQBGZTOQVQFMJZ-JTIJPRSZSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D by fluorescence assay
Measurement: IC50 = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 907.12, ALogP 0.81, HBA 11, HBD 6, PSA 263.87, QED 0.08
Compound (SMILES): COC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIKey: OCAGLXMEXWSQMK-BDSVAIAXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by fluorescence assay
Measurement: IC50 = 48.8 nM (pChEMBL 7.309999942779541)
Descriptors: MW 1007.24
Compound (SMILES): O=C1CCN(CCOc2ccc3cc2COCC=CCOCc2cccc(c2)-c2ccnc(n2)N3)C1
InChIKey: WBQXXEXQCBWJEJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant JAK3 using Poly (Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 486.57, ALogP 4.14, HBA 8, HBD 1, PSA 85.81, QED 0.55
Compound (SMILES): C1=CCOCc2cccc(c2)-c2ccnc(n2)Nc2cc(cc(OCCN3CCCC3)c2)COC1
InChIKey: COJQUQBFOGVUBH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant JAK3 using Poly (Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 472.59, ALogP 4.96, HBA 7, HBD 1, PSA 68.74, QED 0.54
Compound (SMILES): C1=CCOCc2cccc(c2)-c2ccnc(n2)Nc2cc(cc(OCCN3CCOCC3)c2)COC1
InChIKey: YXYRNIOFBYFCTC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant JAK3 using Poly (Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 488.59, ALogP 4.2, HBA 8, HBD 1, PSA 77.97, QED 0.55
Compound (SMILES): CCN(CC)CCC(=O)Nc1cc2cc(c1)Nc1nccc(n1)-c1cccc(c1)COCC=CCOC2
InChIKey: ADOICFZLVOHSAF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant JAK3 using Poly (Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 501.63, ALogP 5.16, HBA 7, HBD 2, PSA 88.61, QED 0.45
Compound (SMILES): COc1cc2cc(c1OCCN1CCCC1)COCC=CCOCc1cccc(c1)-c1ccnc(n1)N2
InChIKey: KYEFPHMQFQFRLZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 using Poly (Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 502.62, ALogP 4.97, HBA 8, HBD 1, PSA 77.97, QED 0.49
Compound (SMILES): Cc1cnc2nc1-c1cccc(c1)COCC=CCOCc1cc(ccc1OCCN1CCCC1)N2
InChIKey: ZLRQBYKTDVAMPK-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 using Poly (Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 486.62, ALogP 5.27, HBA 7, HBD 1, PSA 68.74, QED 0.5
Compound (SMILES): O=C1Cc2cc(S(=O)(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)ccc2N1
InChIKey: QPIYEMDFUZGJBH-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: Inhibition of wild type recombinant GAA preincubated for 5 mins measured after 45 mins using red-shifted dye by fluorescence assay
Measurement: IC50 = 3260 nM (pChEMBL 5.489999771118164)
Descriptors: MW 402.43, ALogP 1.6, HBA 6, HBD 1, PSA 112.86, QED 0.61
Compound (SMILES): O=C1Cc2cc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2N1
InChIKey: UFIZYOAAOVQQBA-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 37714.1 nM (pChEMBL 4.420000076293945)
Descriptors: MW 375.43, ALogP 1.83, HBA 4, HBD 1, PSA 69.72, QED 0.89
Compound (SMILES): O=C1Cc2cc(S(=O)(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2N1
InChIKey: PAPJOSZEXJYPBJ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 67066.2 nM (pChEMBL 4.170000076293945)
Descriptors: MW 391.88, ALogP 2.35, HBA 4, HBD 1, PSA 69.72, QED 0.87
Compound (SMILES): O=C1Cc2cc(S(=O)(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc2N1
InChIKey: BVJMWXIGDMKQEZ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: Inhibition of wild type recombinant GAA preincubated for 5 mins measured after 45 mins using red-shifted dye by fluorescence assay
Measurement: IC50 = 14940 nM (pChEMBL 4.829999923706055)
Descriptors: MW 425.43, ALogP 2.71, HBA 4, HBD 1, PSA 69.72, QED 0.82
Compound (SMILES): O=Cc1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CC(=O)N4)CC2)cc1
InChIKey: SSVMEIZADFTJPV-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Purified Human alpha-Glucosidase Using an Alternate Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 1466, 1473 ]
Measurement: Potency = 4105.3 nM (pChEMBL 5.389999866485596)
Descriptors: MW 385.45, ALogP 1.5, HBA 5, HBD 1, PSA 86.79, QED 0.81
Compound (SMILES): COC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CC(=O)N4)CC2)cc1
InChIKey: DIVPIENZXFZJHE-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: Inhibition of wild type recombinant GAA preincubated for 5 mins measured after 45 mins using red-shifted dye by fluorescence assay
Measurement: IC50 = 36610 nM (pChEMBL 4.440000057220459)
Descriptors: MW 415.47, ALogP 1.48, HBA 6, HBD 1, PSA 96.02, QED 0.76
Compound (SMILES): O=C1Cc2cc(S(=O)(=O)N3CCN(c4ccc(C(=O)O)cc4)CC3)ccc2N1
InChIKey: NRZVUWFRIGMPJL-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Purified Human alpha-Glucosidase Using an Alternate Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 1466, 1473 ]
Measurement: Potency = 1456.6 nM (pChEMBL 5.840000152587891)
Descriptors: MW 401.44, ALogP 1.39, HBA 5, HBD 2, PSA 107.02, QED 0.8
Compound (SMILES): O=C1Cc2cc(S(=O)(=O)N3CCN(c4ccc(CO)cc4)CC3)ccc2N1
InChIKey: XHLPQABRSQUNNF-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Purified Human alpha-Glucosidase Using an Alternate Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 1466, 1473 ]
Measurement: Potency = 12982 nM (pChEMBL 4.889999866485596)
Descriptors: MW 387.46, ALogP 1.18, HBA 5, HBD 2, PSA 89.95, QED 0.82
Compound (SMILES): CC(=O)c1ccc(N2CCN(S(=O)(=O)c3cc4c(cc3Cl)NC(=O)C4)CC2)cc1
InChIKey: VLLUKRPQSNNZJT-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate Using an Alternate Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 4606.2 nM (pChEMBL 5.340000152587891)
Descriptors: MW 433.92, ALogP 2.55, HBA 5, HBD 1, PSA 86.79, QED 0.75
Compound (SMILES): O=Cc1ccc(N2CCOCC2)cc1O
InChIKey: QOZQSTNLPIFIAO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 207.23, ALogP 1.04, HBA 4, HBD 1, PSA 49.77, QED 0.74
Compound (SMILES): COc1ccc(CCNc2nc3nn(C)cc3c3nc(-c4ccco4)nn23)cc1OC
InChIKey: DXMBXEZNSPKQQU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell membrane
Measurement: Ki = 92.5 nM (pChEMBL 7.03000020980835)
Descriptors: MW 419.45, ALogP 2.94, HBA 10, HBD 1, PSA 104.53, QED 0.43
Compound (SMILES): CC(CCc1ccccc1)Nc1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: VAHWESGSDSLQQO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell membrane
Measurement: Ki = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 387.45, ALogP 3.7, HBA 8, HBD 1, PSA 86.07, QED 0.48
Compound (SMILES): Cn1cc2c(nc(NCCc3c[nH]c4ccccc34)n3nc(-c4ccco4)nc23)n1
InChIKey: QCJSUMWNJLEJCF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell membrane
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 398.43, ALogP 3.41, HBA 8, HBD 2, PSA 101.86, QED 0.46
Compound (SMILES): Cn1cc2c(nc(NCCO)n3nc(-c4ccco4)nc23)n1
InChIKey: BIZYDEANTSBRQY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell membrane
Measurement: Ki = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 299.29, ALogP 0.68, HBA 9, HBD 2, PSA 106.3, QED 0.57
Compound (SMILES): Cn1cc2c(nc(NCCCO)n3nc(-c4ccco4)nc23)n1
InChIKey: AZOBAHXRRSFLLZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell membrane
Measurement: Ki = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 313.32, ALogP 1.07, HBA 9, HBD 2, PSA 106.3, QED 0.53
Compound (SMILES): Cn1cc2c(nc(Cl)n3nc(-c4ccco4)nc23)n1
InChIKey: CJWRBDJNYXSMRT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell membrane
Measurement: Ki = 29900 nM (pChEMBL 4.519999980926514)
Descriptors: MW 274.67, ALogP 1.92, HBA 7, HBD 0, PSA 74.04, QED 0.5
Compound (SMILES): COc1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: WUFBPJGJFPUPGG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell membrane
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 270.25, ALogP 1.28, HBA 8, HBD 0, PSA 83.27, QED 0.55
Compound (SMILES): CCOc1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: OZYJGRKIQWQAKJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell membrane
Measurement: Ki = 6120 nM (pChEMBL 5.210000038146973)
Descriptors: MW 284.28, ALogP 1.67, HBA 8, HBD 0, PSA 83.27, QED 0.57
Compound (SMILES): CNc1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: FTYHEDOZRJKKOK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell membrane
Measurement: Ki = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 269.27, ALogP 1.31, HBA 8, HBD 1, PSA 86.07, QED 0.59
Compound (SMILES): CCNc1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: NXZGHFILRFRPJK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell membrane
Measurement: Ki = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 283.3, ALogP 1.7, HBA 8, HBD 1, PSA 86.07, QED 0.62
Compound (SMILES): CC(C)Nc1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: YWBHNABMSXRTSU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell membrane
Measurement: Ki = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 297.32, ALogP 2.09, HBA 8, HBD 1, PSA 86.07, QED 0.62
Compound (SMILES): CCC(C)Nc1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: LVFMVYMRLFXZPP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell membrane
Measurement: Ki = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 311.35, ALogP 2.48, HBA 8, HBD 1, PSA 86.07, QED 0.62
Compound (SMILES): CC[C@H](C)Nc1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: LVFMVYMRLFXZPP-VIFPVBQESA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell membrane
Measurement: Ki = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 311.35, ALogP 2.48, HBA 8, HBD 1, PSA 86.07, QED 0.62
Compound (SMILES): CC[C@@H](C)Nc1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: LVFMVYMRLFXZPP-SECBINFHSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell membrane
Measurement: Ki = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 311.35, ALogP 2.48, HBA 8, HBD 1, PSA 86.07, QED 0.62
Compound (SMILES): CCCCCNc1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: KXPAURVKWYPIKG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell membrane
Measurement: Ki = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 325.38, ALogP 2.87, HBA 8, HBD 1, PSA 86.07, QED 0.55
Compound (SMILES): CCCCCC(C)Nc1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: YWPZJIRZKHAKDC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell membrane
Measurement: Ki = 446 nM (pChEMBL 6.349999904632568)
Descriptors: MW 353.43, ALogP 3.65, HBA 8, HBD 1, PSA 86.07, QED 0.51
Compound (SMILES): CCCCCCC(C)Nc1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: GABASWHARKDMCS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell membrane
Measurement: Ki = 701 nM (pChEMBL 6.150000095367432)
Descriptors: MW 367.46, ALogP 4.04, HBA 8, HBD 1, PSA 86.07, QED 0.47
Compound (SMILES): CCCCC(CC)CNc1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: BJSSATMJOLCJJW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell membrane
Measurement: Ki = 512 nM (pChEMBL 6.289999961853027)
Descriptors: MW 367.46, ALogP 3.9, HBA 8, HBD 1, PSA 86.07, QED 0.51
Compound (SMILES): Cn1cc2c(nc(NC(C)(C)C(C)(C)C)n3nc(-c4ccco4)nc23)n1
InChIKey: WPTOKWQRFFQUMX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell membrane
Measurement: Ki = 3230 nM (pChEMBL 5.489999771118164)
Descriptors: MW 353.43, ALogP 3.51, HBA 8, HBD 1, PSA 86.07, QED 0.61
Compound (SMILES): Cn1cc2c(nc(NC3CC3)n3nc(-c4ccco4)nc23)n1
InChIKey: IJJOWBKNALLTCF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell membrane
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 295.31, ALogP 1.85, HBA 8, HBD 1, PSA 86.07, QED 0.62
Compound (SMILES): Cn1cc2c(nc(NC3CCC3)n3nc(-c4ccco4)nc23)n1
InChIKey: OTZPDZBHTVRFPM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell membrane
Measurement: Ki = 83.9 nM (pChEMBL 7.079999923706055)
Descriptors: MW 309.33, ALogP 2.24, HBA 8, HBD 1, PSA 86.07, QED 0.62
Compound (SMILES): Cn1cc2c(nc(NC3CCCC3)n3nc(-c4ccco4)nc23)n1
InChIKey: GQQIISWJBGUJTR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell membrane
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 323.36, ALogP 2.63, HBA 8, HBD 1, PSA 86.07, QED 0.62
Compound (SMILES): Cn1cc2c(nc(NC3CCCCC3)n3nc(-c4ccco4)nc23)n1
InChIKey: PCCALFXKADAFFG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell membrane
Measurement: Ki = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 337.39, ALogP 3.02, HBA 8, HBD 1, PSA 86.07, QED 0.62
Compound (SMILES): Cn1cc2c(nc(NC3CCCCCC3)n3nc(-c4ccco4)nc23)n1
InChIKey: NNXMGTRINHPQFM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell membrane
Measurement: Ki = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 351.41, ALogP 3.41, HBA 8, HBD 1, PSA 86.07, QED 0.57
Compound (SMILES): Cn1cc2c(nc(NC3CCCCCCC3)n3nc(-c4ccco4)nc23)n1
InChIKey: HRFCOULEPPNWST-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell membrane
Measurement: Ki = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 365.44, ALogP 3.8, HBA 8, HBD 1, PSA 86.07, QED 0.59
Compound (SMILES): Cn1cc2c(nc(NCC3CCCCC3)n3nc(-c4ccco4)nc23)n1
InChIKey: WLXVXYVNPATIDD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell membrane
Measurement: Ki = 814 nM (pChEMBL 6.090000152587891)
Descriptors: MW 351.41, ALogP 3.26, HBA 8, HBD 1, PSA 86.07, QED 0.61
Compound (SMILES): Cn1cc2c(n1)[nH]c(=O)n1nc(-c3ccco3)nc21
InChIKey: PELKGAZYVDXWAR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell membrane
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 256.23, ALogP 0.56, HBA 7, HBD 1, PSA 94.01, QED 0.54
Compound (SMILES): Fc1cccc2c1nc(OCC1CCN(CCCc3ccc(I)cc3)CC1)c1cccnc12
InChIKey: GDRLBCZDGQFDCZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity to human 5HT1B by Cerep protocol based assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 555.44, ALogP 6.25, HBA 4, HBD 0, PSA 38.25, QED 0.2
Compound (SMILES): CCCN1CCC(COc2nc3c(I)cccc3c3ncccc23)CC1
InChIKey: BIAZRDQNRJRCRQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to human 5HT3 by Cerep protocol based assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 461.35, ALogP 4.89, HBA 4, HBD 0, PSA 38.25, QED 0.4
Compound (SMILES): CCCN1CCC(COc2nc3c(I)cccc3c3ccccc23)CC1
InChIKey: UWMNAFXETUEZJZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to human 5HT1D by Cerep protocol based assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 460.36, ALogP 5.49, HBA 3, HBD 0, PSA 25.36, QED 0.37
Compound (SMILES): CCCN1CCC(COc2nc3c(F)cccc3c3ncccc23)CC1
InChIKey: JBPBJYKHTQKMKP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity to human 5HT5A by Cerep protocol based assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 353.44, ALogP 4.42, HBA 4, HBD 0, PSA 38.25, QED 0.64
Compound (SMILES): CCCN1CCC(COc2nc3ccccc3c3ncccc23)CC1
InChIKey: MREMSPSMZSVSJS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to human 5HT6 by Cerep protocol based assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 335.45, ALogP 4.28, HBA 4, HBD 0, PSA 38.25, QED 0.65
Compound (SMILES): CCCN1CCC(COc2nc3c(OC)cccc3c3ccccc23)CC1
InChIKey: OLINRUQQUFMPJJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity to human 5HT5A by Cerep protocol based assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 364.49, ALogP 4.9, HBA 4, HBD 0, PSA 34.59, QED 0.58
Compound (SMILES): CCCN1CCC(COc2nc3c(Cl)cccc3c3ccccc23)CC1
InChIKey: GGQFEMQQQLOYIH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: Binding affinity to human 5HT1E by Cerep protocol based assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 368.91, ALogP 5.54, HBA 3, HBD 0, PSA 25.36, QED 0.55
Compound (SMILES): CCCN1CCC(COc2nc3c(F)cccc3c3ccccc23)CC1
InChIKey: KMWRABRPTOODHP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity to human 5HT5A by Cerep protocol based assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 352.45, ALogP 5.03, HBA 3, HBD 0, PSA 25.36, QED 0.6
Compound (SMILES): CCCC[C@@H](C(N)=O)N1Cc2ccccc2C[C@H](NC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C1=O
InChIKey: YTQSVRSKOFHGKH-PUHABZHSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain membranes after 2 hrs
Measurement: Ki = 3.18 nM (pChEMBL 8.5)
Descriptors: MW 637.78, ALogP 0.93, HBA 7, HBD 7, PSA 222.97, QED 0.14
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(N)=O)C(=O)N[C@H]1Cc2ccccc2CN([C@@H](CCCCN)C(N)=O)C1=O
InChIKey: ULEAONYLHPWGFF-PUHABZHSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain membranes after 2 hrs
Measurement: Ki = 56.9 nM (pChEMBL 7.25)
Descriptors: MW 652.8, ALogP -0.14, HBA 8, HBD 8, PSA 248.99, QED 0.11
Compound (SMILES): CCCC[C@@H](C(N)=O)N1Cc2ccccc2C[C@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C1=O
InChIKey: ZGMMELMXTXTHBD-PUHABZHSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69,593 from kappa opioid receptor in guinea pig ileum membranes after 2 hrs
Measurement: Ki = 1.12 nM (pChEMBL 8.949999809265137)
Descriptors: MW 636.8, ALogP 0.74, HBA 7, HBD 8, PSA 229.75, QED 0.08
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2CN([C@@H](CCCCN)C(N)=O)C1=O
InChIKey: RGAXFJCJARXKLB-PUHABZHSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membranes after 2 hrs
Measurement: Ki = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 651.81, ALogP -0.32, HBA 8, HBD 9, PSA 255.77, QED 0.07
Compound (SMILES): CCCC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C
InChIKey: BMDMUFZZAIYXAL-PUHABZHSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69,593 from kappa opioid receptor in guinea pig ileum membranes after 2 hrs
Measurement: Ki > 10 nM (pChEMBL 8)
Descriptors: MW 639.8, ALogP 1.04, HBA 7, HBD 7, PSA 222.97, QED 0.12
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](CCCCN)C(N)=O
InChIKey: BSLACUCHGUNMHO-PUHABZHSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69,593 from kappa opioid receptor in guinea pig ileum membranes after 2 hrs
Measurement: Ki = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 654.81, ALogP -0.02, HBA 8, HBD 8, PSA 248.99, QED 0.1
Compound (SMILES): CCCC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C
InChIKey: IEAIMVXZKTUXNA-PUHABZHSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69,593 from kappa opioid receptor in guinea pig ileum membranes after 2 hrs
Measurement: Ki = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 638.81, ALogP 0.86, HBA 7, HBD 8, PSA 229.75, QED 0.07
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](CCCCN)C(N)=O
InChIKey: HNWCOJUBQHCOIS-PUHABZHSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69,593 from kappa opioid receptor in guinea pig ileum membranes after 2 hrs
Measurement: Ki = 56.1 nM (pChEMBL 7.25)
Descriptors: MW 653.83, ALogP -0.2, HBA 8, HBD 9, PSA 255.77, QED 0.06
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(N)=O
InChIKey: LFUXXORPCPSVPB-NFGXINMFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69,593 from kappa opioid receptor in guinea pig ileum membranes after 2 hrs
Measurement: Ki = 98.5 nM (pChEMBL 7.010000228881836)
Descriptors: MW 625.77, ALogP 0.7, HBA 7, HBD 8, PSA 231.76, QED 0.11
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: DFCGTTADNVLUFU-NFGXINMFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69,593 from kappa opioid receptor in guinea pig ileum membranes after 2 hrs
Measurement: Ki = 20.9 nM (pChEMBL 7.679999828338623)
Descriptors: MW 640.79, ALogP -0.36, HBA 8, HBD 9, PSA 257.78, QED 0.09
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(N)=O
InChIKey: KKWARMPHJUFXQB-NFGXINMFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69,593 from kappa opioid receptor in guinea pig ileum membranes after 2 hrs
Measurement: Ki = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 624.79, ALogP 0.51, HBA 7, HBD 9, PSA 238.54, QED 0.06
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: FIAKHZXVLBNZLW-NFGXINMFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membranes after 2 hrs
Measurement: Ki = 0.143 nM (pChEMBL 9.850000381469727)
Descriptors: MW 639.8, ALogP -0.55, HBA 8, HBD 10, PSA 264.56, QED 0.05
Compound (SMILES): Cc1ccc(C)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc32)c1
InChIKey: JQULIQJSYPZQMA-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: PDSP Secondary Binding target: ADRB2 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 399.49, ALogP 5.12, HBA 4, HBD 0, PSA 45.67, QED 0.61
Compound (SMILES): O=C(c1cnccc1Oc1cc(Cl)ccc1Cl)N1CCN(C2CC2)c2ccccc21
InChIKey: GVSOSQXVSIDDOZ-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 transfected in HEK293T cells assessed intracellular cAMP level by HTRF assay
Measurement: EC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 440.33, ALogP 5.81, HBA 4, HBD 0, PSA 45.67, QED 0.51
Compound (SMILES): O=C1COc2nccc(-c3ccccc3F)c2CN1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ZIXNJVGTAXRKAP-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells assessed CRE-induced luciferase activity after 5.5 hrs by reporter gene assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 484.37, ALogP 5.85, HBA 3, HBD 0, PSA 42.43, QED 0.44
Compound (SMILES): Fc1cnc2nc1-c1cccc(c1)COCC=CCOCc1cc(ccc1OCCN1CCCC1)N2
InChIKey: UOVGPFNJJWXQBV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant JAK3 using Poly (Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 490.58, ALogP 5.1, HBA 7, HBD 1, PSA 68.74, QED 0.51
Compound (SMILES): COc1ccc2cc1-c1ccnc(n1)Nc1ccc(OCCN3CCCC3)c(c1)COCC=CCOC2
InChIKey: HGLAHGCWAJXFPU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant JAK3 using Poly (Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 502.62, ALogP 4.97, HBA 8, HBD 1, PSA 77.97, QED 0.49
Compound (SMILES): Fc1cc2cc(c1)-c1ccnc(n1)Nc1ccc(OCCN3CCCC3)c(c1)COCC=CCOC2
InChIKey: KJOZOAQMGSIFNM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 using Poly (Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 490.58, ALogP 5.1, HBA 7, HBD 1, PSA 68.74, QED 0.51
Compound (SMILES): COc1ccc2cc1COCC=CCOCc1cc(ccc1OCCN1CCCC1)Nc1nccc-2n1
InChIKey: HLNMMXYNDBSAPI-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 using Poly (Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 502.62, ALogP 4.97, HBA 8, HBD 1, PSA 77.97, QED 0.49
Compound (SMILES): Fc1ccc2cc1COCC=CCOCc1cc(ccc1OCCN1CCCC1)Nc1nccc-2n1
InChIKey: KJWOPJDOKNDKSM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 using Poly (Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 490.58, ALogP 5.1, HBA 7, HBD 1, PSA 68.74, QED 0.51
Compound (SMILES): C1=CCCOc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)OCC1
InChIKey: UHIXWXSSDNZPPY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant JAK3 using Poly (Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.43, ALogP 4.99, HBA 5, HBD 1, PSA 56.27, QED 0.57
Compound (SMILES): C1=CCOc2cccc(c2)Nc2nccc(n2)-c2cccc(c2)OCC1
InChIKey: WVCWTIZSQNCNBU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant JAK3 using Poly (Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.4, ALogP 4.6, HBA 5, HBD 1, PSA 56.27, QED 0.6
Compound (SMILES): COc1ccc2cc1COCC=CCCOc1cccc(c1)-c1ccnc(n1)N2
InChIKey: HQKBTTAFASOYDG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 using Poly (Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 389.46, ALogP 4.75, HBA 6, HBD 1, PSA 65.5, QED 0.61
Compound (SMILES): COc1ccc2cc1COCC=CCOc1cccc(c1)-c1ccnc(n1)N2
InChIKey: WVSIOWNEXQMNSF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 using Poly (Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 375.43, ALogP 4.36, HBA 6, HBD 1, PSA 65.5, QED 0.64
Compound (SMILES): COc1ccc2cc1COCC=CCOCc1cccc(c1)-c1ccnc(n1)N2
InChIKey: NVVRIZGTMNCPSN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant JAK3 using Poly (Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 389.46, ALogP 4.5, HBA 6, HBD 1, PSA 65.5, QED 0.62
Compound (SMILES): Oc1ccc2cc1COCC=CCOCc1cccc(c1)-c1ccnc(n1)N2
InChIKey: UVANEUUATLLBKA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant JAK3 using Poly (Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 375.43, ALogP 4.2, HBA 6, HBD 2, PSA 76.5, QED 0.45
Compound (SMILES): C1=CCOCc2cc(ccc2N2CCOCC2)Nc2nccc(n2)-c2cccc(c2)COC1
InChIKey: WMUXXPHPNKQBBA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 using Poly (Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 444.54, ALogP 4.33, HBA 7, HBD 1, PSA 68.74, QED 0.56
Compound (SMILES): C1=CCOCc2cc(ccc2N2CCNCC2)Nc2nccc(n2)-c2cccc(c2)COC1
InChIKey: AXXRIEDSBPYONW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant JAK3 using Poly (Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 443.55, ALogP 3.9, HBA 7, HBD 2, PSA 71.54, QED 0.55
Compound (SMILES): CN1CCN(c2ccc3cc2COCC=CCOCc2cccc(c2)-c2ccnc(n2)N3)CC1
InChIKey: VWXMOLWJXUSYOA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 using Poly (Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 457.58, ALogP 4.24, HBA 7, HBD 1, PSA 62.75, QED 0.55
Compound (SMILES): OCCN1CCN(c2ccc3cc2COCC=CCOCc2cccc(c2)-c2ccnc(n2)N3)CC1
InChIKey: WFFGKDZTGGLZGQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant JAK3 using Poly (Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 487.6, ALogP 3.6, HBA 8, HBD 2, PSA 82.98, QED 0.54
Compound (SMILES): CC(=O)N1CCN(c2ccc3cc2COCC=CCOCc2cccc(c2)-c2ccnc(n2)N3)CC1
InChIKey: CYHMFOWPBLLTPY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant JAK3 using Poly (Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 485.59, ALogP 4.16, HBA 7, HBD 1, PSA 79.82, QED 0.52
Compound (SMILES): CCS(=O)(=O)N1CCN(c2ccc3cc2COCC=CCOCc2cccc(c2)-c2ccnc(n2)N3)CC1
InChIKey: MVYLGMHXUJOQBG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant JAK3 using Poly (Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 535.67, ALogP 3.96, HBA 8, HBD 1, PSA 96.89, QED 0.5
Compound (SMILES): CN(C)CCN(C)c1ccc2cc1COCC=CCOCc1cccc(c1)-c1ccnc(n1)N2
InChIKey: MCHYSTQTMONBPK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 using Poly (Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 459.59, ALogP 4.49, HBA 7, HBD 1, PSA 62.75, QED 0.58
Compound (SMILES): ClCCOc1ccc2cc1COCC=CCOCc1cccc(c1)-c1ccnc(n1)N2
InChIKey: XTRLHFSOKPUNCR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant JAK3 using Poly (Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.93, ALogP 5.11, HBA 6, HBD 1, PSA 65.5, QED 0.45
Compound (SMILES): CCN(CC)CCOc1ccc2cc1COCC=CCOCc1cccc(c1)-c1ccnc(n1)N2
InChIKey: MLIJDZYVRSRDJT-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 using Poly (Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 474.61, ALogP 5.21, HBA 7, HBD 1, PSA 68.74, QED 0.49