lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)C1CCC(CNC(=O)c2ncoc2-c2ccc(OC)cc2)CC1
InChIKey: RDDNWFZAOGLFIU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta by fluorescence polarization assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 371.44, ALogP 2.63, HBA 5, HBD 2, PSA 93.46, QED 0.81
Compound (SMILES): COc1ccc(-c2ocnc2C(=O)NCC2CCC(C(=O)N(C)C)CC2)cc1
InChIKey: TZAUPBRGIYRMHZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta by fluorescence polarization assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 385.46, ALogP 2.97, HBA 5, HBD 1, PSA 84.67, QED 0.83
Compound (SMILES): CNC(=O)c1ccc(CNC(=O)c2ncoc2-c2ccc(OC)cc2)cc1
InChIKey: TYFRDBKXTOLVSR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta by fluorescence polarization assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 365.39, ALogP 2.64, HBA 5, HBD 2, PSA 93.46, QED 0.7
Compound (SMILES): CNC(=O)c1ccc(CN(C)C(=O)c2ncoc2-c2ccc(OC)cc2)cc1
InChIKey: XBWNBMAZDNFPRD-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta by fluorescence polarization assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 379.42, ALogP 2.98, HBA 5, HBD 1, PSA 84.67, QED 0.71
Compound (SMILES): COc1ccc(-c2ocnc2C(=O)NCc2ccccc2)cc1
InChIKey: QOTSIOYFHJUVAY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta by fluorescence polarization assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 308.34, ALogP 3.28, HBA 4, HBD 1, PSA 64.36, QED 0.79
Compound (SMILES): COc1ccc(-c2ocnc2C(=O)NCc2ccccn2)cc1
InChIKey: FYBSLTNJJIEOIJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta by fluorescence polarization assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 309.32, ALogP 2.68, HBA 5, HBD 1, PSA 77.25, QED 0.78
Compound (SMILES): COc1ccc(-c2ocnc2C(=O)NCc2cccnc2)cc1
InChIKey: XOWDLAQDOZXMJJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta by fluorescence polarization assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 309.32, ALogP 2.68, HBA 5, HBD 1, PSA 77.25, QED 0.78
Compound (SMILES): COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)cc1
InChIKey: NDXJIXWTFPGHAI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta by fluorescence polarization assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 309.32, ALogP 2.68, HBA 5, HBD 1, PSA 77.25, QED 0.78
Compound (SMILES): O=C(NCc1ccncc1)c1ncoc1-c1cccc(O)c1
InChIKey: YZYJGZPVDFPMGJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta by fluorescence polarization assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 295.3, ALogP 2.37, HBA 5, HBD 2, PSA 88.25, QED 0.77
Compound (SMILES): O=C(NCc1ccncc1)c1ncoc1-c1ccc(C(F)(F)F)cc1
InChIKey: OYNSGYVBIINFBB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta by fluorescence polarization assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 347.3, ALogP 3.69, HBA 4, HBD 1, PSA 68.02, QED 0.78
Compound (SMILES): N#Cc1ccc(-c2ocnc2C(=O)NCc2ccncc2)cc1
InChIKey: HXRKHGAHRFLNEO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta by fluorescence polarization assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 304.31, ALogP 2.54, HBA 5, HBD 1, PSA 91.81, QED 0.8
Compound (SMILES): COc1cccc(-c2ocnc2C(=O)NCc2ccncc2)c1
InChIKey: QXNIHXAFHOCUJC-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta by fluorescence polarization assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 309.32, ALogP 2.68, HBA 5, HBD 1, PSA 77.25, QED 0.78
Compound (SMILES): NC(=O)c1cccc(-c2ocnc2C(=O)NCc2ccncc2)c1
InChIKey: CMVWBPVSUGWWDZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta by fluorescence polarization assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 322.32, ALogP 1.77, HBA 5, HBD 2, PSA 111.11, QED 0.74
Compound (SMILES): COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)cc1Cl
InChIKey: ISFRHUBPXUQPEV-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of catalytic activity of GSK3-beta by AlphaLISA assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 343.77, ALogP 3.33, HBA 5, HBD 1, PSA 77.25, QED 0.77
Compound (SMILES): COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)cc1F
InChIKey: KFLLCGLJRIFHBA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of catalytic activity of GSK3-beta by AlphaLISA assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 327.31, ALogP 2.81, HBA 5, HBD 1, PSA 77.25, QED 0.78
Compound (SMILES): COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)c(F)c1
InChIKey: GRTUMJJZJZNLTJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of catalytic activity of GSK3-beta by AlphaLISA assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 327.31, ALogP 2.81, HBA 5, HBD 1, PSA 77.25, QED 0.78
Compound (SMILES): COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)c(C)c1
InChIKey: OIGQZTMGBRXJGV-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of catalytic activity of GSK3-beta by AlphaLISA assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 323.35, ALogP 2.98, HBA 5, HBD 1, PSA 77.25, QED 0.78
Compound (SMILES): COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)cc1-c1ccncc1
InChIKey: IEHLSMOTICOXDQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of catalytic activity of GSK3-beta by AlphaLISA assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 386.41, ALogP 3.74, HBA 6, HBD 1, PSA 90.14, QED 0.54
Compound (SMILES): COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)cc1N1CCOCC1
InChIKey: ODCZTIYVQFAGNO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of catalytic activity of GSK3-beta by AlphaLISA assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 394.43, ALogP 2.51, HBA 7, HBD 1, PSA 89.72, QED 0.69
Compound (SMILES): O=C(NCc1ccncc1)c1ncoc1-c1ccc(Oc2ccccc2)c(Cl)c1
InChIKey: SDVYNDQTJXGRQO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of catalytic activity of GSK3-beta by AlphaLISA assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 405.84, ALogP 5.11, HBA 5, HBD 1, PSA 77.25, QED 0.48
Compound (SMILES): COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)cn1
InChIKey: LCQRNLSJVMJXSZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of catalytic activity of GSK3-beta by AlphaLISA assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 310.31, ALogP 2.07, HBA 6, HBD 1, PSA 90.14, QED 0.78
Compound (SMILES): COc1ncc(-c2ocnc2C(=O)NCc2ccncc2)cc1Cl
InChIKey: HHPDSXQOWLZSJM-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of catalytic activity of GSK3-beta by AlphaLISA assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 344.76, ALogP 2.72, HBA 6, HBD 1, PSA 90.14, QED 0.76
Compound (SMILES): COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)nc1Cl
InChIKey: WRXXFXXFVZTLLY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of catalytic activity of GSK3-beta by AlphaLISA assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 344.76, ALogP 2.72, HBA 6, HBD 1, PSA 90.14, QED 0.72
Compound (SMILES): COc1cnc(-c2ocnc2C(=O)NCc2ccncc2)cc1Cl
InChIKey: HVBDEXVIGNSGMV-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of catalytic activity of GSK3-beta by AlphaLISA assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 344.76, ALogP 2.72, HBA 6, HBD 1, PSA 90.14, QED 0.76
Compound (SMILES): COc1ccc(-c2ocnc2C(=O)NCc2ccnc(Cl)c2)cc1Cl
InChIKey: NUTHTHBJRHLFCA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of catalytic activity of GSK3-beta by AlphaLISA assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 378.21, ALogP 3.98, HBA 5, HBD 1, PSA 77.25, QED 0.68
Compound (SMILES): CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CCNCc1ccc([N+](=O)[O-])cc1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: CQDFDYIAENVHDT-SDDWGXRISA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Displacement of AbuRPF-K(5-Fam)-NH2 from human recombinant His-tagged-cIAP1 BIR3 domain after 3 hrs by fluorescence polarization assay
Measurement: IC50 < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 654.81, ALogP 4.23, HBA 7, HBD 4, PSA 145.71, QED 0.12
Compound (SMILES): CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CCNCc1ccc(C(=O)OC)cc1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: RTINGDYJFFRKGJ-ZUYLYXQESA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Displacement of AbuRPF-K(5-Fam)-NH2 from human recombinant His-tagged-cIAP1 BIR3 domain after 3 hrs by fluorescence polarization assay
Measurement: IC50 < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 667.85, ALogP 4.11, HBA 7, HBD 4, PSA 128.87, QED 0.15
Compound (SMILES): CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CCNCc1ccc(N)cc1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: UPEHNMHOXIXNAU-MCWJOJKXSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Displacement of AbuRPF-K(5-Fam)-NH2 from human recombinant His-tagged-cIAP1 BIR3 domain after 3 hrs by fluorescence polarization assay
Measurement: IC50 < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 624.83, ALogP 3.91, HBA 6, HBD 5, PSA 128.59, QED 0.15
Compound (SMILES): COc1ccc2c(c1)[nH]c1c(C(C)=O)nccc12
InChIKey: SNGVLDNQSXBDPZ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of GST-tagged human recombinant DYRK1A by FRET-based LanthaScreen Eu kinase binding assay
Measurement: IC50 = 66.7 nM (pChEMBL 7.179999828338623)
Descriptors: MW 240.26, ALogP 2.93, HBA 3, HBD 1, PSA 54.98, QED 0.7
Compound (SMILES): Oc1ccc2ccc(=S)oc2c1
InChIKey: XUMJTYZMTAEULK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by Stopped-Flow CO2 Hydrase assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 178.21, ALogP 2.87, HBA 3, HBD 1, PSA 33.37, QED 0.63
Compound (SMILES): C=CCOc1ccc2oc(=O)ccc2c1
InChIKey: SKCYGVFSCSKCJC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 after 6 hrs by stop-flow CO2 hydration assay
Measurement: Ki = 30300 nM (pChEMBL 4.519999980926514)
Descriptors: MW 202.21, ALogP 2.36, HBA 3, HBD 0, PSA 39.44, QED 0.57
Compound (SMILES): CC(C)(C)[Si](C)(C)Oc1ccc2oc(=O)ccc2c1
InChIKey: QWMIJMAYGIBZKZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 after 6 hrs by stop-flow CO2 hydration assay
Measurement: Ki = 8780 nM (pChEMBL 5.059999942779541)
Descriptors: MW 276.41
Compound (SMILES): CC(C)(C)[Si](C)(C)Oc1ccc2oc(=S)ccc2c1
InChIKey: OMKXOCMIIFVIAV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 after 6 hrs by stop-flow CO2 hydration assay
Measurement: Ki = 7570 nM (pChEMBL 5.119999885559082)
Descriptors: MW 292.48
Compound (SMILES): Oc1ccc2oc(=S)ccc2c1
InChIKey: FGHZVFOCIYABBE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 after 6 hrs by stop-flow CO2 hydration assay
Measurement: Ki = 7170 nM (pChEMBL 5.139999866485596)
Descriptors: MW 178.21, ALogP 2.87, HBA 3, HBD 1, PSA 33.37, QED 0.63
Compound (SMILES): CC(C)(C)[Si](C)(C)Oc1ccc2ccc(=O)oc2c1
InChIKey: ZRNFFKTXFYQLAV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by Stopped-Flow CO2 Hydrase assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 276.41
Compound (SMILES): CC(C)(C)[Si](C)(C)Oc1ccc2ccc(=S)oc2c1
InChIKey: CUOZXHRKZBILNL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 after 6 hrs by stop-flow CO2 hydration assay
Measurement: Ki = 8180 nM (pChEMBL 5.090000152587891)
Descriptors: MW 292.48
Compound (SMILES): C=CCOc1cc(=O)oc2ccccc12
InChIKey: LWRKLYVFSHDLMU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by Stopped-Flow CO2 Hydrase assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 202.21, ALogP 2.36, HBA 3, HBD 0, PSA 39.44, QED 0.57
Compound (SMILES): C=CCOc1ccc2oc(=S)ccc2c1
InChIKey: BFJPCOLVRFNXSH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 after 6 hrs by stop-flow CO2 hydration assay
Measurement: Ki = 8510 nM (pChEMBL 5.070000171661377)
Descriptors: MW 218.28, ALogP 3.73, HBA 3, HBD 0, PSA 22.37, QED 0.58
Compound (SMILES): C=CCOc1ccc2ccc(=S)oc2c1
InChIKey: JKHHDRMDQLMVSB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 after 6 hrs by stop-flow CO2 hydration assay
Measurement: Ki = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 218.28, ALogP 3.73, HBA 3, HBD 0, PSA 22.37, QED 0.58
Compound (SMILES): C=CCOc1cc(=S)oc2ccccc12
InChIKey: MEMTWQDEDUVXIJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 after 6 hrs by stop-flow CO2 hydration assay
Measurement: Ki = 9240 nM (pChEMBL 5.03000020980835)
Descriptors: MW 218.28, ALogP 3.73, HBA 3, HBD 0, PSA 22.37, QED 0.58
Compound (SMILES): O=c1ccc2ccc(OCCO)cc2o1
InChIKey: VUUDXIAZPYKJIA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 after 6 hrs by stop-flow CO2 hydration assay
Measurement: Ki = 24400 nM (pChEMBL 4.610000133514404)
Descriptors: MW 206.2, ALogP 1.16, HBA 4, HBD 1, PSA 59.67, QED 0.77
Compound (SMILES): Cc1ccc(S(=O)(=O)OCCOc2ccc3ccc(=O)oc3c2)cc1
InChIKey: RCBJZLPHIUHSSP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 after 6 hrs by stop-flow CO2 hydration assay
Measurement: Ki = 66300 nM (pChEMBL 4.179999828338623)
Descriptors: MW 360.39, ALogP 2.89, HBA 6, HBD 0, PSA 82.81, QED 0.38
Compound (SMILES): O=c1ccc2ccc(OCCF)cc2o1
InChIKey: FBHXAUGTHCZQOR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 after 6 hrs by stop-flow CO2 hydration assay
Measurement: Ki = 42900 nM (pChEMBL 4.369999885559082)
Descriptors: MW 208.19, ALogP 2.14, HBA 3, HBD 0, PSA 39.44, QED 0.73
Compound (SMILES): Cc1cc(C)cc(NC(=O)Nc2ccc3c(C)cc(=O)oc3c2)c1
InChIKey: IPGFTURWEBMLSG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 after 6 hrs by stop-flow CO2 hydration assay
Measurement: Ki = 38800 nM (pChEMBL 4.409999847412109)
Descriptors: MW 322.36, ALogP 4.36, HBA 3, HBD 2, PSA 71.34, QED 0.69
Compound (SMILES): Cc1cc(=O)oc2cc(NC(=O)OC(C)(C)C)ccc12
InChIKey: PMMDIGKKLWVZFC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 after 6 hrs by stop-flow CO2 hydration assay
Measurement: Ki = 91700 nM (pChEMBL 4.039999961853027)
Descriptors: MW 275.3, ALogP 3.45, HBA 4, HBD 1, PSA 68.54, QED 0.81
Compound (SMILES): CC(C)n1c2c(c3c1-c1ccccc1C3=O)C(=O)CCC2
InChIKey: DGOKKNPUISUUGY-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human CSNK2A1/2B expressed in Escherichia coli BL21(DE3) using RRRDDDSDDD as substrate after 15 mins by scintillation counting
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 279.34, ALogP 3.8, HBA 3, HBD 0, PSA 39.07, QED 0.68
Compound (SMILES): O=C1CCCc2c1c1c(n2Cc2ccccc2)-c2ccccc2C1=O
InChIKey: GCBBQAMPVJFUPC-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in HEK293 cells assessed as reduction in mitoxantrone efflux after 30 mins by FACS method
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 327.38, ALogP 4.27, HBA 3, HBD 0, PSA 39.07, QED 0.55
Compound (SMILES): O=C1CCCc2c1c1c(n2CCc2ccccc2)-c2ccccc2C1=O
InChIKey: SOUZORJPTHGIJA-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human CSNK2A1/2B expressed in Escherichia coli BL21(DE3) using RRRDDDSDDD as substrate after 15 mins by scintillation counting
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 341.41, ALogP 4.46, HBA 3, HBD 0, PSA 39.07, QED 0.55
Compound (SMILES): O=C1CCCc2c1c1c(n2CCCc2ccccc2)-c2ccccc2C1=O
InChIKey: JCCWMVJVFGZDBV-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in HEK293 cells assessed as reduction in mitoxantrone efflux after 30 mins by FACS method
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 355.44, ALogP 4.85, HBA 3, HBD 0, PSA 39.07, QED 0.52
Compound (SMILES): CC(c1ccccc1)n1c2c(c3c1-c1ccccc1C3=O)C(=O)CCC2
InChIKey: DYAPKGQWHOOVHZ-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human CSNK2A1/2B expressed in Escherichia coli BL21(DE3) using RRRDDDSDDD as substrate after 15 mins by scintillation counting
Measurement: IC50 = 4660 nM (pChEMBL 5.329999923706055)
Descriptors: MW 341.41, ALogP 4.83, HBA 3, HBD 0, PSA 39.07, QED 0.52
Compound (SMILES): O=C1CCCc2c1c1c(n2-c2ccccc2)-c2ccccc2C1=O
InChIKey: FJLBSEXBGWXECU-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human CSNK2A1/2B expressed in Escherichia coli BL21(DE3) using RRRDDDSDDD as substrate after 15 mins by scintillation counting
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 313.36, ALogP 4.21, HBA 3, HBD 0, PSA 39.07, QED 0.53
Compound (SMILES): O=C1CC(c2ccccc2)Cc2c1c1c(n2Cc2ccccc2)-c2ccccc2C1=O
InChIKey: IYBGEDYTGXXMMX-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in HEK293 cells assessed as reduction in mitoxantrone efflux after 30 mins by FACS method
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 403.48, ALogP 5.66, HBA 3, HBD 0, PSA 39.07, QED 0.39
Compound (SMILES): CC1CC(=O)c2c3c(n(Cc4ccccc4)c2C1)-c1ccccc1C3=O
InChIKey: WYINNZZVYRVTCS-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in HEK293 cells assessed as reduction in mitoxantrone efflux after 30 mins by FACS method
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 341.41, ALogP 4.51, HBA 3, HBD 0, PSA 39.07, QED 0.54
Compound (SMILES): Brc1cccc(-c2nc(-c3cccnc3)ns2)c1
InChIKey: OBAQZPONMJOLHP-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using dibenzylfluorescein substrate preincubated for 30 mins measured after 30 mins by fluorescence assay
Measurement: IC50 = 6730 nM (pChEMBL 5.170000076293945)
Descriptors: MW 318.2, ALogP 4.03, HBA 4, HBD 0, PSA 38.67, QED 0.72
Compound (SMILES): COc1cccc(-c2nc(-c3cccnc3)ns2)c1
InChIKey: TVLQFEWBCFZACU-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using dibenzylfluorescein substrate preincubated for 30 mins measured after 30 mins by fluorescence assay
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 269.33, ALogP 3.28, HBA 5, HBD 0, PSA 47.9, QED 0.73
Compound (SMILES): Fc1ccc(-c2nc(-c3cccnc3)cs2)cc1
InChIKey: HQGXMKVGHPPWRD-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using dibenzylfluorescein substrate preincubated for 30 mins measured after 30 mins by fluorescence assay
Measurement: IC50 = 17580 nM (pChEMBL 4.75)
Descriptors: MW 256.31, ALogP 4.01, HBA 3, HBD 0, PSA 25.78, QED 0.69
Compound (SMILES): Clc1ccc(-c2nc(-c3cccnc3)cs2)cc1
InChIKey: ITTJXMWPRXVXQA-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using dibenzylfluorescein substrate preincubated for 30 mins measured after 30 mins by fluorescence assay
Measurement: IC50 = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 272.76, ALogP 4.53, HBA 3, HBD 0, PSA 25.78, QED 0.69
Compound (SMILES): Brc1ccc(-c2nc(-c3cccnc3)cs2)cc1
InChIKey: FUYXVZUYIRXAPQ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using dibenzylfluorescein substrate preincubated for 30 mins measured after 30 mins by fluorescence assay
Measurement: IC50 = 7920 nM (pChEMBL 5.099999904632568)
Descriptors: MW 317.21, ALogP 4.63, HBA 3, HBD 0, PSA 25.78, QED 0.69
Compound (SMILES): COc1ccc(-c2nc(-c3cccnc3)cs2)cc1
InChIKey: QIDATLHCTUJRGO-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using dibenzylfluorescein substrate preincubated for 30 mins measured after 30 mins by fluorescence assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 268.34, ALogP 3.88, HBA 4, HBD 0, PSA 35.01, QED 0.72
Compound (SMILES): c1cncc(-c2csc(-c3ccncc3)n2)c1
InChIKey: RJSRAVGLLFFTHO-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using dibenzylfluorescein substrate preincubated for 30 mins measured after 30 mins by fluorescence assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 239.3, ALogP 3.27, HBA 4, HBD 0, PSA 38.67, QED 0.69
Compound (SMILES): Oc1ccc(-c2nc(-c3cccnc3)cs2)cc1
InChIKey: XCFIQSRDXZBCQL-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using dibenzylfluorescein substrate preincubated for 30 mins measured after 30 mins by fluorescence assay
Measurement: IC50 = 11210 nM (pChEMBL 4.949999809265137)
Descriptors: MW 254.31, ALogP 3.58, HBA 4, HBD 1, PSA 46.01, QED 0.76
Compound (SMILES): Clc1cc(-c2nc(-c3cccnc3)cs2)ccn1
InChIKey: PRMYSIUAWGYBCG-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using dibenzylfluorescein substrate preincubated for 30 mins measured after 30 mins by fluorescence assay
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 273.75, ALogP 3.92, HBA 4, HBD 0, PSA 38.67, QED 0.66
Compound (SMILES): COc1cc(-c2nc(-c3cccnc3)cs2)ccn1
InChIKey: QLNODILXMAEXNY-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using dibenzylfluorescein substrate preincubated for 30 mins measured after 30 mins by fluorescence assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 269.33, ALogP 3.28, HBA 5, HBD 0, PSA 47.9, QED 0.73
Compound (SMILES): Cc1cnccc1-c1nc(-c2cccnc2)cs1
InChIKey: MIIRYQLGPCKCTF-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using dibenzylfluorescein substrate preincubated for 30 mins measured after 30 mins by fluorescence assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 253.33, ALogP 3.58, HBA 4, HBD 0, PSA 38.67, QED 0.7
Compound (SMILES): Brc1ccc(-c2csc(-c3ccncc3)n2)cn1
InChIKey: GXAMFEXHKCHEHF-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using dibenzylfluorescein substrate preincubated for 30 mins measured after 30 mins by fluorescence assay
Measurement: IC50 = 2680 nM (pChEMBL 5.570000171661377)
Descriptors: MW 318.2, ALogP 4.03, HBA 4, HBD 0, PSA 38.67, QED 0.67
Compound (SMILES): Brc1ccc(-c2csc(-c3cccnc3)n2)cn1
InChIKey: WROYMBIVFWYNSA-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using dibenzylfluorescein substrate preincubated for 30 mins measured after 30 mins by fluorescence assay
Measurement: IC50 = 7410 nM (pChEMBL 5.130000114440918)
Descriptors: MW 318.2, ALogP 4.03, HBA 4, HBD 0, PSA 38.67, QED 0.67
Compound (SMILES): COc1ccc(-c2csc(-c3ccncc3)n2)cn1
InChIKey: UWOWYLWXAGOBPH-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using dibenzylfluorescein substrate preincubated for 30 mins measured after 30 mins by fluorescence assay
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 269.33, ALogP 3.28, HBA 5, HBD 0, PSA 47.9, QED 0.73
Compound (SMILES): CCOc1ccc(-c2csc(-c3ccncc3)n2)cn1
InChIKey: HMVDBEYZQDVLSY-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using dibenzylfluorescein substrate preincubated for 30 mins measured after 30 mins by fluorescence assay
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 283.36, ALogP 3.67, HBA 5, HBD 0, PSA 47.9, QED 0.73
Compound (SMILES): COc1ccc(-c2csc(-c3cccnc3)n2)cn1
InChIKey: SNFIGQBBKZOQSH-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using dibenzylfluorescein substrate preincubated for 30 mins measured after 30 mins by fluorescence assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 269.33, ALogP 3.28, HBA 5, HBD 0, PSA 47.9, QED 0.73
Compound (SMILES): CC(C(=O)Nc1ccc2c(c1)OCC2)n1c(-c2cscn2)nc2ccccc21
InChIKey: WTYJTTONBVBGNX-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH expressed in Escherichia coli assessed as NADH production preincubated for 5 mins by fluorescence assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 390.47, ALogP 4.29, HBA 6, HBD 1, PSA 69.04, QED 0.56
Compound (SMILES): COc1ccc(-c2ocnc2C(=O)NCc2ccnc(C)c2)cc1Cl
InChIKey: FYPBWYRJVFZUDM-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of catalytic activity of GSK3-beta by AlphaLISA assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 357.8, ALogP 3.64, HBA 5, HBD 1, PSA 77.25, QED 0.75
Compound (SMILES): COc1cc(CNC(=O)c2ncoc2-c2ccc(OC)c(Cl)c2)ccn1
InChIKey: CMKYBUFVJSEEFL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of catalytic activity of GSK3-beta by AlphaLISA assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 373.8, ALogP 3.34, HBA 6, HBD 1, PSA 86.48, QED 0.71
Compound (SMILES): COc1ccc(-c2ocnc2C(=O)NCc2ccnc(C(F)(F)F)c2)cc1Cl
InChIKey: ACCHERNYKNJQCA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of catalytic activity of GSK3-beta by AlphaLISA assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 411.77, ALogP 4.35, HBA 5, HBD 1, PSA 77.25, QED 0.68
Compound (SMILES): COc1ccc(-c2ocnc2C(=O)NCc2ccnnc2)cc1Cl
InChIKey: FTVSRDXTCVDLNI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of catalytic activity of GSK3-beta by AlphaLISA assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 344.76, ALogP 2.72, HBA 6, HBD 1, PSA 90.14, QED 0.76
Compound (SMILES): COc1ccc(-c2ocnc2C(=O)NCc2ccnc(C)n2)cc1Cl
InChIKey: JURAKDUDMWGHDP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of catalytic activity of GSK3-beta by AlphaLISA assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 358.79, ALogP 3.03, HBA 6, HBD 1, PSA 90.14, QED 0.75
Compound (SMILES): COc1ccc(-c2ocnc2C(=O)NCCc2ccncc2)cc1Cl
InChIKey: NYYMLWAYQLILSL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of catalytic activity of GSK3-beta by AlphaLISA assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 357.8, ALogP 3.37, HBA 5, HBD 1, PSA 77.25, QED 0.73
Compound (SMILES): COc1ccc(-c2ocnc2C(=O)NCc2ccn3ccnc3c2)cc1Cl
InChIKey: KBXYDHLQCHHCKO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of catalytic activity of GSK3-beta by AlphaLISA assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 382.81, ALogP 3.58, HBA 6, HBD 1, PSA 81.66, QED 0.57
Compound (SMILES): COc1ccc(NC(=O)Cn2c(-c3cscn3)nc3ccccc32)cc1
InChIKey: MBQCZEPAGIDJLM-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 364.43, ALogP 3.81, HBA 6, HBD 1, PSA 69.04, QED 0.58
Compound (SMILES): CSc1ccc(NC(=O)Cn2c(-c3cscn3)nc3ccccc32)cc1
InChIKey: YTKFVLQPSPLXGG-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH expressed in Escherichia coli assessed as NADH production preincubated for 5 mins by fluorescence assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 380.5, ALogP 4.52, HBA 6, HBD 1, PSA 59.81, QED 0.52
Compound (SMILES): CC(C)c1ccc(NC(=O)Cn2c(-c3cscn3)nc3ccccc32)cc1
InChIKey: QMPNUWQGLUWYTP-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH expressed in Escherichia coli assessed as NADH production preincubated for 5 mins by fluorescence assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 376.49, ALogP 4.92, HBA 5, HBD 1, PSA 59.81, QED 0.54
Compound (SMILES): O=C(Cn1c(-c2cscn2)nc2ccccc21)Nc1ccc(F)cc1
InChIKey: SBXHCPWBBPUMHO-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH expressed in Escherichia coli assessed as NADH production preincubated for 5 mins by fluorescence assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 352.39, ALogP 3.94, HBA 5, HBD 1, PSA 59.81, QED 0.61
Compound (SMILES): O=C(Cn1c(-c2cscn2)nc2ccccc21)Nc1ccc(C(F)(F)F)cc1
InChIKey: JEKPMMKYMMSUBJ-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH expressed in Escherichia coli assessed as NADH production preincubated for 5 mins by fluorescence assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 402.4, ALogP 4.82, HBA 5, HBD 1, PSA 59.81, QED 0.53
Compound (SMILES): N#Cc1ccc(NC(=O)Cn2c(-c3cscn3)nc3ccccc32)cc1
InChIKey: FCPKQRGOAXWONB-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH expressed in Escherichia coli assessed as NADH production preincubated for 5 mins by fluorescence assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 359.41, ALogP 3.67, HBA 6, HBD 1, PSA 83.6, QED 0.6
Compound (SMILES): O=C(Cn1c(-c2cscn2)nc2ccccc21)Nc1ccc(Br)cc1
InChIKey: KVASUWWVIWTOKN-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH expressed in Escherichia coli assessed as NADH production preincubated for 5 mins by fluorescence assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 413.3, ALogP 4.56, HBA 5, HBD 1, PSA 59.81, QED 0.53
Compound (SMILES): CS(=O)(=O)c1ccc(NC(=O)Cn2c(-c3cscn3)nc3ccccc32)cc1
InChIKey: KZKIMGJRVVPHFO-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH expressed in Escherichia coli assessed as NADH production preincubated for 5 mins by fluorescence assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 412.5, ALogP 3.2, HBA 7, HBD 1, PSA 93.95, QED 0.54
Compound (SMILES): O=C(Cn1c(-c2cscn2)nc2ccccc21)Nc1ccc(OC(F)(F)F)cc1
InChIKey: FIMCTLSERDRJMJ-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH expressed in Escherichia coli assessed as NADH production preincubated for 5 mins by fluorescence assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 418.4, ALogP 4.7, HBA 6, HBD 1, PSA 69.04, QED 0.51
Compound (SMILES): O=C(Cn1c(-c2cscn2)nc2ccccc21)Nc1ccccc1Cl
InChIKey: NANSXXMEYAFODX-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH expressed in Escherichia coli assessed as NADH production preincubated for 5 mins by fluorescence assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 368.85, ALogP 4.45, HBA 5, HBD 1, PSA 59.81, QED 0.58
Compound (SMILES): O=C(Cn1c(-c2cscn2)nc2ccccc21)Nc1cccc(Cl)c1
InChIKey: RPKGMUQQOWFZSB-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH expressed in Escherichia coli assessed as NADH production preincubated for 5 mins by fluorescence assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 368.85, ALogP 4.45, HBA 5, HBD 1, PSA 59.81, QED 0.58
Compound (SMILES): O=C(Cn1c(-c2cscn2)nc2ccccc21)Nc1cccc(Cl)c1Cl
InChIKey: RGECEZRUUZNDBV-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH expressed in Escherichia coli assessed as NADH production preincubated for 5 mins by fluorescence assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 403.29, ALogP 5.11, HBA 5, HBD 1, PSA 59.81, QED 0.52
Compound (SMILES): N#Cc1cc(NC(=O)Cn2c(-c3cscn3)nc3ccccc32)ccc1Cl
InChIKey: MTMZBNWINAKSGB-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH expressed in Escherichia coli assessed as NADH production preincubated for 5 mins by fluorescence assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 393.86, ALogP 4.32, HBA 6, HBD 1, PSA 83.6, QED 0.56
Compound (SMILES): O=C(Cn1c(-c2cscn2)nc2ccccc21)Nc1ccc(Cl)c2ccccc12
InChIKey: YRBGNVHAVJSMDH-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH expressed in Escherichia coli assessed as NADH production preincubated for 5 mins by fluorescence assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 418.91, ALogP 5.61, HBA 5, HBD 1, PSA 59.81, QED 0.41
Compound (SMILES): CC(C(=O)Nc1ccc(Cl)cc1)n1c(-c2cscn2)nc2ccccc21
InChIKey: ARKCJMVEKXOJEU-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH expressed in Escherichia coli assessed as NADH production preincubated for 5 mins by fluorescence assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 382.88, ALogP 5.01, HBA 5, HBD 1, PSA 59.81, QED 0.54
Compound (SMILES): CC(C)C(C(=O)Nc1ccc(Cl)cc1)n1c(-c2cscn2)nc2ccccc21
InChIKey: QQXXELPSJGSUQI-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH expressed in Escherichia coli assessed as NADH production preincubated for 5 mins by fluorescence assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 410.93, ALogP 5.65, HBA 5, HBD 1, PSA 59.81, QED 0.46
Compound (SMILES): O=C(CNc1ccc(Cl)cc1)Cn1c(-c2cscn2)nc2ccccc21
InChIKey: PITYBZOJUZQTJO-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH expressed in Escherichia coli assessed as NADH production preincubated for 5 mins by fluorescence assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 382.88, ALogP 4.49, HBA 6, HBD 1, PSA 59.81, QED 0.53
Compound (SMILES): O=C(Cn1c(-c2nccs2)nc2ccccc21)Nc1ccc(Cl)cc1
InChIKey: LFVKNKXBNXJATI-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH expressed in Escherichia coli assessed as NADH production preincubated for 5 mins by fluorescence assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 368.85, ALogP 4.45, HBA 5, HBD 1, PSA 59.81, QED 0.58
Compound (SMILES): CC(C(=O)Nc1ccc(Cl)cc1)n1c(-c2nccs2)nc2ccccc21
InChIKey: RWPNFSGNIVOHFV-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH expressed in Escherichia coli assessed as NADH production preincubated for 5 mins by fluorescence assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 382.88, ALogP 5.01, HBA 5, HBD 1, PSA 59.81, QED 0.54
Compound (SMILES): O=C(Cn1c(-c2nccs2)nc2ccccc21)Nc1ccc(Cl)c(Cl)c1
InChIKey: SPNOTYSLAPACTA-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH expressed in Escherichia coli assessed as NADH production preincubated for 5 mins by fluorescence assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 403.29, ALogP 5.11, HBA 5, HBD 1, PSA 59.81, QED 0.52
Compound (SMILES): O=C(Cn1c(-c2nccs2)nc2ccccc21)Nc1ccc2ccccc2c1
InChIKey: CAPDSDAUQGFESQ-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH expressed in Escherichia coli assessed as NADH production preincubated for 5 mins by fluorescence assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 384.46, ALogP 4.95, HBA 5, HBD 1, PSA 59.81, QED 0.48
Compound (SMILES): O=C(Cn1c(-c2cncs2)nc2ccccc21)Nc1ccc(Cl)cc1
InChIKey: PWNZHWBKHSCYQV-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH expressed in Escherichia coli assessed as NADH production preincubated for 5 mins by fluorescence assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 368.85, ALogP 4.45, HBA 5, HBD 1, PSA 59.81, QED 0.58
Compound (SMILES): O=C(Cn1c(-c2cccs2)nc2ccccc21)Nc1ccc(Cl)cc1
InChIKey: JQQSXLGQRAVIKP-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH expressed in Escherichia coli assessed as NADH production preincubated for 5 mins by fluorescence assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 367.86, ALogP 5.06, HBA 4, HBD 1, PSA 46.92, QED 0.55
Compound (SMILES): Cn1cc(-c2nc3ccccc3n2CC(=O)Nc2ccc(Cl)cc2)cn1
InChIKey: WSXYDEWTVJALEJ-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH expressed in Escherichia coli assessed as NADH production preincubated for 5 mins by fluorescence assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 365.82, ALogP 3.73, HBA 5, HBD 1, PSA 64.74, QED 0.6
Compound (SMILES): O=C(Cn1c(-c2ccccn2)nc2ccccc21)Nc1ccc(Cl)cc1
InChIKey: CEWKQYJGFZQFHU-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH expressed in Escherichia coli assessed as NADH production preincubated for 5 mins by fluorescence assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 362.82, ALogP 4.39, HBA 4, HBD 1, PSA 59.81, QED 0.59
Compound (SMILES): O=C(Cn1c(-c2ccccn2)nc2ccccc21)Nc1ccc(Cl)c(Cl)c1
InChIKey: GQOPVMRKZGYUEG-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH expressed in Escherichia coli assessed as NADH production preincubated for 5 mins by fluorescence assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 397.26, ALogP 5.04, HBA 4, HBD 1, PSA 59.81, QED 0.52
Compound (SMILES): O=C(Cn1c(-c2ccccn2)nc2ccccc21)Nc1ccc2ccccc2c1
InChIKey: XYCMWFINXXFAFG-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH expressed in Escherichia coli assessed as NADH production preincubated for 5 mins by fluorescence assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 378.44, ALogP 4.89, HBA 4, HBD 1, PSA 59.81, QED 0.48
Compound (SMILES): N#Cc1cc(NC(=O)Cn2c(-c3ccccn3)nc3ccccc32)ccc1Cl
InChIKey: PIJPJXHUGRJBJP-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH expressed in Escherichia coli assessed as NADH production preincubated for 5 mins by fluorescence assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 387.83, ALogP 4.26, HBA 5, HBD 1, PSA 83.6, QED 0.57
Compound (SMILES): O=C(Cn1c(-c2ccc[nH]2)nc2ccccc21)Nc1ccc(Cl)cc1
InChIKey: XKEKDEYETNCKLO-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH expressed in Escherichia coli assessed as NADH production preincubated for 5 mins by fluorescence assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 350.81, ALogP 4.32, HBA 3, HBD 2, PSA 62.71, QED 0.58
Compound (SMILES): O=C(Cn1c(-c2ncco2)nc2ccccc21)Nc1ccc(Cl)cc1
InChIKey: ZYNDDSSIMFYWDB-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH expressed in Escherichia coli assessed as NADH production preincubated for 5 mins by fluorescence assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 352.78, ALogP 3.98, HBA 5, HBD 1, PSA 72.95, QED 0.6
Compound (SMILES): O=C(Cn1c(-c2ccccc2)nc2ccccc21)Nc1ccc(Cl)cc1
InChIKey: ASYGQDSJBNRVJA-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH expressed in Escherichia coli assessed as NADH production preincubated for 5 mins by fluorescence assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 361.83, ALogP 5, HBA 3, HBD 1, PSA 46.92, QED 0.56
Compound (SMILES): O=C(Cn1c(-c2ccc(Cl)cc2)nc2ccccc21)Nc1ccc(Cl)cc1
InChIKey: JPINOXRKDZGUGH-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH expressed in Escherichia coli assessed as NADH production preincubated for 5 mins by fluorescence assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 396.28, ALogP 5.65, HBA 3, HBD 1, PSA 46.92, QED 0.48
Compound (SMILES): O=C(Cn1c(-c2ccc(F)cc2)nc2ccccc21)Nc1ccc(Cl)cc1
InChIKey: ARQWQXPRWUSIJT-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH expressed in Escherichia coli assessed as NADH production preincubated for 5 mins by fluorescence assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 379.82, ALogP 5.13, HBA 3, HBD 1, PSA 46.92, QED 0.53
Compound (SMILES): Cc1nc2ccccc2n1CC(=O)Nc1ccc(Cl)cc1
InChIKey: QZFMSJABJRGZAY-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH expressed in Escherichia coli assessed as NADH production preincubated for 5 mins by fluorescence assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 299.76, ALogP 3.64, HBA 3, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)OC(C)(C)C)c1nnc(C)n1-2
InChIKey: DNVXATUJJDPFDM-KRWDZBQOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 isoform 1
Measurement: Kd = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 457, ALogP 5.53, HBA 7, HBD 0, PSA 69.37, QED 0.49
Compound (SMILES): O=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc2n1NC1CCCCC1
InChIKey: PYHOXMAWNFWUFP-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B of genotype 1b Hepatitis C virus
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 438.51, ALogP 3.14, HBA 7, HBD 3, PSA 112.79, QED 0.58
Compound (SMILES): Fc1ccccc1-c1nc2ccn(Cc3ccc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)nn3)cc-2n1
InChIKey: XBEQSQDCBSKCHJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 517.41, ALogP 6.73, HBA 5, HBD 0, PSA 56.49, QED 0.25