lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)Oc2cc(C34CC5CC(CC(C5)C3)C4)cc(O)c2[C@@H]2C[C@H](CO)CC[C@H]21
InChIKey: GQYXNRWEEUCMOZ-MMSALSPUSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK293 cell membrane by competitive binding assay
Measurement: Ki = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 396.57, ALogP 5.52, HBA 3, HBD 2, PSA 49.69, QED 0.69
Compound (SMILES): CC1(C)Oc2cc(C34CC5CC(CC(C5)C3)C4)cc(O)c2[C@@H]2C[C@H](CI)CC[C@H]21
InChIKey: NKSISNWZZOCDKQ-MMSALSPUSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from rat CB1 receptor expressed in rat brain membrane by competitive binding assay
Measurement: Ki = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 506.47, ALogP 6.97, HBA 2, HBD 1, PSA 29.46, QED 0.35
Compound (SMILES): CC1(C)Oc2cc(C34CC5CC(CC(C5)C3)C4)cc(O)c2[C@@H]2C[C@H](CC#N)CC[C@H]21
InChIKey: XZSBFLQCDJGENX-LBQFLQTFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from rat CB1 receptor expressed in rat brain membrane by competitive binding assay
Measurement: Ki = 48.7 nM (pChEMBL 7.309999942779541)
Descriptors: MW 405.58, ALogP 6.44, HBA 3, HBD 1, PSA 53.25, QED 0.62
Compound (SMILES): CO/C=C\[C@@H]1CC[C@@H]2[C@@H](C1)c1c(O)cc(C34CC5CC(CC(C5)C3)C4)cc1OC2(C)C
InChIKey: BDARCOUKTBOYTA-XQJOSDQISA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from rat CB1 receptor expressed in rat brain membrane by competitive binding assay
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 422.61, ALogP 6.69, HBA 3, HBD 1, PSA 38.69, QED 0.55
Compound (SMILES): CC1(C)Oc2cc(C34CC5CC(CC(C5)C3)C4)cc(O)c2[C@@H]2C[C@H](CC=O)CC[C@H]21
InChIKey: CGQWUYOPAIRUAK-LBQFLQTFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from rat CB1 receptor expressed in rat brain membrane by competitive binding assay
Measurement: Ki = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 408.58, ALogP 6.12, HBA 3, HBD 1, PSA 46.53, QED 0.61
Compound (SMILES): CC1(C)Oc2cc(C34CC5CC(CC(C5)C3)C4)cc(O)c2[C@@H]2C[C@H](CCO)CC[C@H]21
InChIKey: MTPKCUWFODAVJL-LBQFLQTFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from rat CB1 receptor expressed in rat brain membrane by competitive binding assay
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 410.6, ALogP 5.91, HBA 3, HBD 2, PSA 49.69, QED 0.65
Compound (SMILES): CC1(C)Oc2cc(C34CC5CC(CC(C5)C3)C4)cc(O)c2[C@@H]2C[C@@H](CO)CC[C@H]21
InChIKey: GQYXNRWEEUCMOZ-PKAGYVRZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from rat CB1 receptor expressed in rat brain membrane by competitive binding assay
Measurement: Ki = 30.1 nM (pChEMBL 7.519999980926514)
Descriptors: MW 396.57, ALogP 5.52, HBA 3, HBD 2, PSA 49.69, QED 0.69
Compound (SMILES): CC1(C)Oc2cc(C34CC5CC(CC(C5)C3)C4)cc(O)c2[C@@H]2C[C@@H](CC=O)CC[C@H]21
InChIKey: CGQWUYOPAIRUAK-RRLKHSHUSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from rat CB1 receptor expressed in rat brain membrane by competitive binding assay
Measurement: Ki = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 408.58, ALogP 6.12, HBA 3, HBD 1, PSA 46.53, QED 0.61
Compound (SMILES): CC1(C)Oc2cc(C34CC5CC(CC(C5)C3)C4)cc(O)c2[C@@H]2C[C@@H](CCO)CC[C@H]21
InChIKey: MTPKCUWFODAVJL-RRLKHSHUSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from rat CB1 receptor expressed in rat brain membrane by competitive binding assay
Measurement: Ki = 40.9 nM (pChEMBL 7.389999866485596)
Descriptors: MW 410.6, ALogP 5.91, HBA 3, HBD 2, PSA 49.69, QED 0.65
Compound (SMILES): CC(C)(C)C(=O)OCC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C34CC5CC(CC(C5)C3)C4)cc1OC2(C)C
InChIKey: OHLPUHVXEGUPBR-BYOOMSNPSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from rat CB1 receptor expressed in rat brain membrane by competitive binding assay
Measurement: Ki = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 478.67, ALogP 7.04, HBA 4, HBD 1, PSA 55.76, QED 0.37
Compound (SMILES): CC1(C)Oc2cc(C34CC5CC(CC(C5)C3)C4)cc(O)c2[C@@H]2CC(CO)=CC[C@H]21
InChIKey: BEKIHJWTKDNKTE-OKFSJJLXSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from mouse CB2 receptor expressed in mouse spleen membrane by competitive binding assay
Measurement: Ki = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 394.56, ALogP 5.44, HBA 3, HBD 2, PSA 49.69, QED 0.66
Compound (SMILES): CC1(C)Oc2cc(C34CC5CC(CC(C5)C3)C4)cc(O)c2-c2cc(CO)ccc21
InChIKey: JJLMMXFPFUSCCD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK293 cell membrane by competitive binding assay
Measurement: Ki = 46.7 nM (pChEMBL 7.329999923706055)
Descriptors: MW 390.52, ALogP 5.65, HBA 3, HBD 2, PSA 49.69, QED 0.7
Compound (SMILES): Cc1ccc2c(c1)-c1c(O)cc(C34CC5CC(CC(C5)C3)C4)cc1OC2(C)C
InChIKey: VOQLIELOBJLBMH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from rat CB1 receptor expressed in rat brain membrane by competitive binding assay
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 374.52, ALogP 6.46, HBA 2, HBD 1, PSA 29.46, QED 0.62
Compound (SMILES): COc1ccc2c(c1)-c1c(O)cc(C34CC5CC(CC(C5)C3)C4)cc1OC2(C)C
InChIKey: XLGXOMHVMVESFV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from rat CB1 receptor expressed in rat brain membrane by competitive binding assay
Measurement: Ki = 507 nM (pChEMBL 6.289999961853027)
Descriptors: MW 390.52, ALogP 6.16, HBA 3, HBD 1, PSA 38.69, QED 0.67
Compound (SMILES): CC1(C)Oc2cc(C34CC5CC(CC(C5)C3)C4)cc(O)c2-c2cc(O)ccc21
InChIKey: JYAKTQPPSDGUBD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from rat CB1 receptor expressed in rat brain membrane by competitive binding assay
Measurement: Ki = 88.6 nM (pChEMBL 7.050000190734863)
Descriptors: MW 376.5, ALogP 5.86, HBA 3, HBD 2, PSA 49.69, QED 0.66
Compound (SMILES): NC(CCCCB(O)O)C(=O)O
InChIKey: HFKKMXCOJQIYAH-UHFFFAOYSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human recombinant full length Arg1 using L-arginine as substrate assessed as urea level after 1 hr by colorimetric assay
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 174.99
Compound (SMILES): COc1cc(Br)c(S(=O)(=O)Cc2ccc(Cl)c(O[C@@H]3CCN(C)C3)c2)cc1OC
InChIKey: SDTZEZIBBCCXPG-CQSZACIVSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Antagonist activity at recombinant human urotensin2 receptor expressed in CHO cells assessed as inhibition of urotensin2-stimulated Ca2+ mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 504.83, ALogP 4.18, HBA 6, HBD 0, PSA 65.07, QED 0.56
Compound (SMILES): COc1cc(Br)c(CNc2ccc(C(F)(F)F)c(O[C@H]3CCN(C)C3)c2)cc1OC
InChIKey: SEYZORXZDBCUHS-HNNXBMFYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8VIH9
Assay: Antagonist activity at mouse urotensin2 receptor assessed as inhibition of urotensin2-stimulated Ca2+ mobilization by cell-based assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 489.33, ALogP 5.18, HBA 5, HBD 1, PSA 42.96, QED 0.58
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CCc2ccc(CCC(=O)N3CC[C@H]4CC[C@@H](C(=O)NC(c5ccccc5)c5ccccc5)N4C(=O)[C@@H](NC(=O)[C@H](C)NC)C3)cc2)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: MBYKTLFFZHKOJM-JLQINWGESA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to XIAP linker BIR2-BIR3 domain (unknown origin) after 3 hrs by competitive fluorescence polarization assay in presence of Smac-1F
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 1141.43
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)Cc2ccc(CC(=O)N3CC[C@H]4CC[C@@H](C(=O)NC(c5ccccc5)c5ccccc5)N4C(=O)[C@@H](NC(=O)[C@H](C)NC)C3)cc2)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: HTZHOCIWGSKKLL-SQHFRGFLSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to XIAP linker BIR2-BIR3 domain (unknown origin) after 3 hrs by competitive fluorescence polarization assay in presence of Smac-1F
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 1113.37
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)NCCCCCCCCNC(=O)N2CC[C@H]3CC[C@@H](C(=O)NC(c4ccccc4)c4ccccc4)N3C(=O)[C@@H](NC(=O)[C@H](C)NC)C2)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: HLFSVLWTUQVBNO-YBEGZINPSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to XIAP linker BIR2-BIR3 domain (unknown origin) after 3 hrs by competitive fluorescence polarization assay in presence of Smac-1F
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 1151.47
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)NCCCCNC(=O)N2CC[C@H]3CC[C@@H](C(=O)NC(c4ccccc4)c4ccccc4)N3C(=O)[C@@H](NC(=O)[C@H](C)NC)C2)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: IKAZUBYOAREMAR-DSNABAJCSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to XIAP linker BIR2-BIR3 domain (unknown origin) after 3 hrs by competitive fluorescence polarization assay in presence of Smac-1F
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 1095.36
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)N2CCN(C(=O)N3CC[C@H]4CC[C@@H](C(=O)NC(c5ccccc5)c5ccccc5)N4C(=O)[C@@H](NC(=O)[C@H](C)NC)C3)CC2)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: ULKJATGOQUMNBW-DSNABAJCSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to XIAP linker BIR2-BIR3 domain (unknown origin) after 3 hrs by competitive fluorescence polarization assay in presence of Smac-1F
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 1093.34
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)N[C@H]2CC[C@H](NC(=O)N3CC[C@H]4CC[C@@H](C(=O)NC(c5ccccc5)c5ccccc5)N4C(=O)[C@@H](NC(=O)[C@H](C)NC)C3)CC2)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: ZODHCOWVJNCOFB-JOAOFPHVSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to XIAP linker BIR2-BIR3 domain (unknown origin) after 3 hrs by competitive fluorescence polarization assay in presence of Smac-1F
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 1121.4
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)Nc2ccc(Oc3ccc(NC(=O)N4CC[C@H]5CC[C@@H](C(=O)NC(c6ccccc6)c6ccccc6)N5C(=O)[C@@H](NC(=O)[C@H](C)NC)C4)cc3)cc2)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: WQKJLURQKWFJSF-HDPQYBQWSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to XIAP linker BIR2-BIR3 domain (unknown origin) after 3 hrs by competitive fluorescence polarization assay in presence of Smac-1F
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 1207.45
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)Nc2ccc(Cc3ccc(NC(=O)N4CC[C@H]5CC[C@@H](C(=O)NC(c6ccccc6)c6ccccc6)N5C(=O)[C@@H](NC(=O)[C@H](C)NC)C4)cc3)cc2)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: DHBOEJJPDGNOTI-FIMSWPKWSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to XIAP linker BIR2-BIR3 domain (unknown origin) after 3 hrs by competitive fluorescence polarization assay in presence of Smac-1F
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 1205.47
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)NCc2cccc(CNC(=O)N3CC[C@H]4CC[C@@H](C(=O)NC(c5ccccc5)c5ccccc5)N4C(=O)[C@@H](NC(=O)[C@H](C)NC)C3)c2)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: ISELJTJQCKSQCK-SQHFRGFLSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to XIAP linker BIR2-BIR3 domain (unknown origin) after 3 hrs by competitive fluorescence polarization assay in presence of Smac-1F
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 1143.4
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)Nc2cccc(NC(=O)N3CC[C@H]4CC[C@@H](C(=O)NC(c5ccccc5)c5ccccc5)N4C(=O)[C@@H](NC(=O)[C@H](C)NC)C3)c2)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: LOYSOJNWDYWXHG-CEQBHCGOSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to XIAP linker BIR2-BIR3 domain (unknown origin) after 3 hrs by competitive fluorescence polarization assay in presence of Smac-1F
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 1115.35
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)Nc2ccc(NC(=O)N3CC[C@H]4CC[C@@H](C(=O)NC(c5ccccc5)c5ccccc5)N4C(=O)[C@@H](NC(=O)[C@H](C)NC)C3)cc2)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: SGWUDLNUDPDRSR-CEQBHCGOSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to XIAP linker BIR2-BIR3 domain (unknown origin) after 3 hrs by competitive fluorescence polarization assay in presence of Smac-1F
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 1115.35
Compound (SMILES): C[C@H](Oc1cccc(Cl)c1Cl)C(=O)Nc1ccc2nc(-c3ccncc3)oc2c1
InChIKey: YUFRXADFMZVJFT-LBPRGKRZSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum N-terminal His6-tagged IMPDH-mediated NADH production expressed in Escherichia coli BL21(DE3) preincubated for 5 mins prior to substrate addition by fluorescence assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 428.28, ALogP 5.6, HBA 5, HBD 1, PSA 77.25, QED 0.45
Compound (SMILES): C[C@H](Oc1cccc(Cl)c1Cl)C(=O)Nc1ccc2nc(-c3cncs3)oc2c1
InChIKey: KFILXSQZALIXAT-JTQLQIEISA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum N-terminal His6-tagged IMPDH-mediated NADH production expressed in Escherichia coli BL21(DE3) preincubated for 5 mins prior to substrate addition by fluorescence assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 434.3, ALogP 5.66, HBA 6, HBD 1, PSA 77.25, QED 0.44
Compound (SMILES): C[C@H](Oc1cccc(Cl)c1Cl)C(=O)Nc1cc(Cl)c2oc(-c3ccncc3)nc2c1
InChIKey: IMCCPFUSTJATTJ-NSHDSACASA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum N-terminal His6-tagged IMPDH-mediated NADH production expressed in Escherichia coli BL21(DE3) preincubated for 5 mins prior to substrate addition by fluorescence assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 462.72, ALogP 6.26, HBA 5, HBD 1, PSA 77.25, QED 0.38
Compound (SMILES): C[C@H](Oc1cccc(Cl)c1Cl)C(=O)Nc1cccc(NC(=O)c2ccncc2)c1
InChIKey: CUZJDOKGMLXGME-ZDUSSCGKSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Bacillus anthracis
UniProt: A0A6L8P2U9
Assay: Inhibition of Bacillus anthracis IMPDH preincubated for 10 mins before substrate addition by spectrophotometry
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 430.29, ALogP 5.05, HBA 4, HBD 2, PSA 80.32, QED 0.57
Compound (SMILES): CC(C(=O)Nc1ccc2oc(-c3ccncc3)nc2c1)c1ccccc1
InChIKey: HEVUROULBIHFRC-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum N-terminal His6-tagged IMPDH-mediated NADH production expressed in Escherichia coli BL21(DE3) preincubated for 5 mins prior to substrate addition by fluorescence assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 343.39, ALogP 4.63, HBA 4, HBD 1, PSA 68.02, QED 0.59
Compound (SMILES): C[C@H](C(=O)Nc1ccc2oc(-c3ccncc3)nc2c1)c1ccccc1
InChIKey: HEVUROULBIHFRC-AWEZNQCLSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum N-terminal His6-tagged IMPDH-mediated NADH production expressed in Escherichia coli BL21(DE3) preincubated for 5 mins prior to substrate addition by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 343.39, ALogP 4.63, HBA 4, HBD 1, PSA 68.02, QED 0.59
Compound (SMILES): C[C@@H](C(=O)Nc1ccc2oc(-c3ccncc3)nc2c1)c1ccccc1
InChIKey: HEVUROULBIHFRC-CQSZACIVSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum N-terminal His6-tagged IMPDH-mediated NADH production expressed in Escherichia coli BL21(DE3) preincubated for 5 mins prior to substrate addition by fluorescence assay
Measurement: IC50 = 22.3 nM (pChEMBL 7.650000095367432)
Descriptors: MW 343.39, ALogP 4.63, HBA 4, HBD 1, PSA 68.02, QED 0.59
Compound (SMILES): C[C@@H](C(=O)Nc1ccc2oc(-c3ccncc3)nc2c1)c1cccc(Cl)c1Cl
InChIKey: UNABWOXPZHNXFV-GFCCVEGCSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum N-terminal His6-tagged IMPDH-mediated NADH production expressed in Escherichia coli BL21(DE3) preincubated for 5 mins prior to substrate addition by fluorescence assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 412.28, ALogP 5.94, HBA 4, HBD 1, PSA 68.02, QED 0.45
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2Cl)s1
InChIKey: ZOLPUEOXQAILTM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human recombinant His6 tagged CDK1/Cyclin B expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 410.91, ALogP 2.99, HBA 8, HBD 3, PSA 122.89, QED 0.59
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2C)s1
InChIKey: LVJZZDNNQXAXPX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human recombinant His6 tagged CDK1/Cyclin B expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 390.49, ALogP 2.65, HBA 8, HBD 3, PSA 122.89, QED 0.61
Compound (SMILES): CCc1cnc(Nc2cccc(S(N)(=O)=O)c2)nc1-c1sc(NC)nc1C
InChIKey: IMJBYEMGFQYCFQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human recombinant His6 tagged CDK1/Cyclin B expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 788 nM (pChEMBL 6.099999904632568)
Descriptors: MW 404.52, ALogP 2.9, HBA 8, HBD 3, PSA 122.89, QED 0.58
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(N4CCN(C(C)=O)CC4)c3)ncc2C#N)s1
InChIKey: BGPUFSMDGGQOIE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human recombinant His6 tagged CDK1/Cyclin B expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 448.56, ALogP 3.23, HBA 9, HBD 2, PSA 110.07, QED 0.61
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(N4CCNCC4)c3)ncc2C#N)s1
InChIKey: HMCJMBDXHYZRRL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human recombinant His6 tagged CDK1/Cyclin B expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 406.52, ALogP 2.98, HBA 9, HBD 3, PSA 101.79, QED 0.59
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3)ncc2C#N)s1
InChIKey: CLHJUHZESGJESB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human recombinant His6 tagged CDK1/Cyclin B expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 448.56, ALogP 3.23, HBA 9, HBD 2, PSA 110.07, QED 0.61
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3ccc(N4CCNCC4)cc3)ncc2C#N)s1
InChIKey: WMMICHSZLWUPOT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human recombinant His6 tagged CDK1/Cyclin B expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 406.52, ALogP 2.98, HBA 9, HBD 3, PSA 101.79, QED 0.59
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2C#N)s1
InChIKey: BCKLVLDQAAHMQR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human recombinant His6 tagged CDK1/Cyclin B expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 405.53, ALogP 4.56, HBA 8, HBD 2, PSA 89.76, QED 0.64
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(N4CCN(C(C)=O)CC4)c3)ncc2F)s1
InChIKey: MCFCYLCLAYXQIZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human recombinant His6 tagged CDK1/Cyclin B expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 441.54, ALogP 3.5, HBA 8, HBD 2, PSA 86.28, QED 0.63
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(N4CCNCC4)c3)ncc2F)s1
InChIKey: CKIFWVSQRJHDKI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human recombinant His6 tagged CDK1/Cyclin B expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 399.5, ALogP 3.24, HBA 8, HBD 3, PSA 78, QED 0.61
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(N4CCOCC4)c3)ncc2F)s1
InChIKey: HXZXJLLRGFULES-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human recombinant His6 tagged CDK1/Cyclin B expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 400.48, ALogP 3.67, HBA 8, HBD 2, PSA 75.2, QED 0.68
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(N4CCNCC4)c3)ncc2Cl)s1
InChIKey: YZRRSIPTHDIILM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human recombinant His6 tagged CDK1/Cyclin B expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 415.95, ALogP 3.76, HBA 8, HBD 3, PSA 78, QED 0.59
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(N4CCCNCC4)c3)ncc2F)s1
InChIKey: ZHXQLMCSTVATST-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human recombinant His6 tagged CDK1/Cyclin B expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 413.53, ALogP 3.63, HBA 8, HBD 3, PSA 78, QED 0.59
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(N4CCCN(C(C)=O)CC4)c3)ncc2C#N)s1
InChIKey: DZHBFQMOLIUZMP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human recombinant His6 tagged CDK1/Cyclin B expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 462.58, ALogP 3.62, HBA 9, HBD 2, PSA 110.07, QED 0.59
Compound (SMILES): CNc1nc(C)c(-c2ccnc(Nc3cccc(N4CCCNCC4)c3)n2)s1
InChIKey: BTDMLZGYAGONHW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human recombinant His6 tagged CDK1/Cyclin B expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 395.54, ALogP 3.49, HBA 8, HBD 3, PSA 78, QED 0.61
Compound (SMILES): CNc1nc(CC(F)(F)F)c(-c2ccnc(Nc3cccc([N+](=O)[O-])c3)n2)s1
InChIKey: ZTSNAFZQMAUJCQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human recombinant His6 tagged CDK1/Cyclin B expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 410.38, ALogP 4.4, HBA 8, HBD 2, PSA 105.87, QED 0.46
Compound (SMILES): CNc1nc(CC(F)(F)F)c(-c2ccnc(Nc3cccc(O)c3)n2)s1
InChIKey: JCPWXGQBEYYLTQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human recombinant His6 tagged CDK1/Cyclin B expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 556 nM (pChEMBL 6.25)
Descriptors: MW 381.38, ALogP 4.2, HBA 7, HBD 3, PSA 82.96, QED 0.61
Compound (SMILES): COCC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2
InChIKey: YYHQMSJBLNLPNZ-JTQLQIEISA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant caspase 1 assessed as decrease in AMC release using Ac-Tyr-Val-Ala-Asp-AMC as substrate preincubated with enzyme for 10 mins prior to substrate addition measured after 10 mins by fluorescence microplate analysis
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 338.39, ALogP 1.01, HBA 5, HBD 1, PSA 92.78, QED 0.81
Compound (SMILES): CCCCN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCC[C@H]3CCOC)ccc21
InChIKey: LBLRFYICWPZBDS-AWEZNQCLSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant caspase 1 assessed as decrease in AMC release using Ac-Tyr-Val-Ala-Asp-AMC as substrate preincubated with enzyme for 10 mins prior to substrate addition measured after 10 mins by fluorescence microplate analysis
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 394.49, ALogP 2.21, HBA 5, HBD 0, PSA 83.99, QED 0.63
Compound (SMILES): COCC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2CCCCF
InChIKey: RLJGXAITFUWYPG-AWEZNQCLSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3 assessed as decrease in AMC release using Ac-Asp-Glu-Val-Asp-AMC as substrate preincubated with enzyme for 10 mins prior to substrate addition measured after 10 mins by fluorescence microplate analysis
Measurement: IC50 = 92.3 nM (pChEMBL 7.039999961853027)
Descriptors: MW 412.48, ALogP 2.16, HBA 5, HBD 0, PSA 83.99, QED 0.46
Compound (SMILES): COCCCC1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2
InChIKey: SPDJJLYKOMVCHO-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant caspase 1 assessed as decrease in AMC release using Ac-Tyr-Val-Ala-Asp-AMC as substrate preincubated with enzyme for 10 mins prior to substrate addition measured after 10 mins by fluorescence microplate analysis
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 352.41, ALogP 1.4, HBA 5, HBD 1, PSA 92.78, QED 0.62
Compound (SMILES): CCCCN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCC[C@H]3COCC)ccc21
InChIKey: LRIRHRYRLCJRQA-AWEZNQCLSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3 assessed as decrease in AMC release using Ac-Asp-Glu-Val-Asp-AMC as substrate preincubated with enzyme for 10 mins prior to substrate addition measured after 10 mins by fluorescence microplate analysis
Measurement: IC50 = 25.6 nM (pChEMBL 7.590000152587891)
Descriptors: MW 394.49, ALogP 2.21, HBA 5, HBD 0, PSA 83.99, QED 0.63
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)N3CCC[C@H]3COCCF)cc2C1=O
InChIKey: JIGINUVOBXKAOL-JTQLQIEISA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant caspase 1 assessed as decrease in AMC release using Ac-Tyr-Val-Ala-Asp-AMC as substrate preincubated with enzyme for 10 mins prior to substrate addition measured after 10 mins by fluorescence microplate analysis
Measurement: IC50 = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 356.38, ALogP 0.96, HBA 5, HBD 1, PSA 92.78, QED 0.61
Compound (SMILES): CCCCN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCC[C@H]3COCCF)ccc21
InChIKey: FLSOPDBNBOFSSL-AWEZNQCLSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant caspase 1 assessed as decrease in AMC release using Ac-Tyr-Val-Ala-Asp-AMC as substrate preincubated with enzyme for 10 mins prior to substrate addition measured after 10 mins by fluorescence microplate analysis
Measurement: IC50 = 24700 nM (pChEMBL 4.610000133514404)
Descriptors: MW 412.48, ALogP 2.16, HBA 5, HBD 0, PSA 83.99, QED 0.46
Compound (SMILES): O=C1C(=O)N(CCCCF)c2ccc(S(=O)(=O)N3CCC[C@H]3COCCF)cc21
InChIKey: IDXGNHSBSFGHCS-AWEZNQCLSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant caspase 1 assessed as decrease in AMC release using Ac-Tyr-Val-Ala-Asp-AMC as substrate preincubated with enzyme for 10 mins prior to substrate addition measured after 10 mins by fluorescence microplate analysis
Measurement: IC50 = 45800 nM (pChEMBL 4.340000152587891)
Descriptors: MW 430.47, ALogP 2.1, HBA 5, HBD 0, PSA 83.99, QED 0.42
Compound (SMILES): CC(C)C(=O)Nc1n[nH]c(=O)c2ccccc12
InChIKey: LUGGYQMGVDEADM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant DYRK1A expressed in Escherichia coli using myelin basic protein as substrate after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 231.25, ALogP 1.52, HBA 3, HBD 2, PSA 74.85, QED 0.82
Compound (SMILES): Nc1n[nH]c(=O)c2ccccc12
InChIKey: IUBSMBJKUKVEMK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant DYRK1A expressed in Escherichia coli using myelin basic protein as substrate after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 161.16, ALogP 0.51, HBA 3, HBD 2, PSA 71.77, QED 0.59
Compound (SMILES): O=C(Nc1n[nH]c(=O)c2ccccc12)c1ccccc1
InChIKey: QJTLABUZTOUGRK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant DYRK1A expressed in Escherichia coli using myelin basic protein as substrate after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 265.27, ALogP 2.18, HBA 3, HBD 2, PSA 74.85, QED 0.75
Compound (SMILES): O=c1cc(-c2ccccc2)c(NCCN2CCCCC2)n[nH]1
InChIKey: LXQYIUPKMFXKCS-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant DYRK1A expressed in Escherichia coli using myelin basic protein as substrate after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 298.39, ALogP 2.33, HBA 4, HBD 2, PSA 61.02, QED 0.89
Compound (SMILES): CN1CCC(Nc2cc(-c3ccccc3)c(=O)[nH]n2)CC1
InChIKey: JDBJGXAPKLXWIP-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant DYRK1A expressed in Escherichia coli using myelin basic protein as substrate after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 284.36, ALogP 1.94, HBA 4, HBD 2, PSA 61.02, QED 0.9
Compound (SMILES): O=c1[nH]nc(NCc2ccccc2)c2ccccc12
InChIKey: XIBKLTSPKVNVHL-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant DYRK1A expressed in Escherichia coli using myelin basic protein as substrate after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 251.29, ALogP 2.54, HBA 3, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): CCCNc1n[nH]c(=O)c2ccccc12
InChIKey: PKOUYWDLNAQHQT-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant DYRK1A expressed in Escherichia coli using myelin basic protein as substrate after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 203.25, ALogP 1.74, HBA 3, HBD 2, PSA 57.78, QED 0.8
Compound (SMILES): O=c1[nH]nc(NCCN2CCCCC2)c2ccccc12
InChIKey: OGZFZPWPHLDWHQ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant DYRK1A expressed in Escherichia coli using myelin basic protein as substrate after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 272.35, ALogP 1.82, HBA 4, HBD 2, PSA 61.02, QED 0.89
Compound (SMILES): CN1CCC(Nc2n[nH]c(=O)c3ccccc23)CC1
InChIKey: TZTKZWHWIGFEOE-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant DYRK1A expressed in Escherichia coli using myelin basic protein as substrate after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 258.32, ALogP 1.43, HBA 4, HBD 2, PSA 61.02, QED 0.86
Compound (SMILES): CC(=O)Nc1n[nH]c(=O)cc1-c1ccccc1
InChIKey: SZFFFKYNIZCDRA-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant DYRK1A expressed in Escherichia coli using myelin basic protein as substrate after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 229.24, ALogP 1.4, HBA 3, HBD 2, PSA 74.85, QED 0.82
Compound (SMILES): Nc1n[nH]c(=O)cc1-c1ccccc1
InChIKey: BAWMPJVXHFCXRL-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant DYRK1A expressed in Escherichia coli using myelin basic protein as substrate after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 187.2, ALogP 1.02, HBA 3, HBD 2, PSA 71.77, QED 0.7
Compound (SMILES): CC(=O)Nc1cc(-c2ccccc2)c(=O)[nH]n1
InChIKey: YLTAJJJPAWSRTK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant DYRK1A expressed in Escherichia coli using myelin basic protein as substrate after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 229.24, ALogP 1.4, HBA 3, HBD 2, PSA 74.85, QED 0.82
Compound (SMILES): Nc1cc(-c2ccccc2)c(=O)[nH]n1
InChIKey: YJGAKEQOUFXKBO-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant DYRK1A expressed in Escherichia coli using myelin basic protein as substrate after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 187.2, ALogP 1.02, HBA 3, HBD 2, PSA 71.77, QED 0.7
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)c(Cl)nn1)c1ccccc1
InChIKey: AASSEJKCAXVCCF-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant DYRK1A expressed in Escherichia coli using myelin basic protein as substrate after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.76, ALogP 4.05, HBA 3, HBD 1, PSA 54.88, QED 0.79
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)c(=O)[nH]n1)c1ccccc1
InChIKey: LBOBMZIDBNBJSJ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant DYRK1A expressed in Escherichia coli using myelin basic protein as substrate after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 291.31, ALogP 2.69, HBA 3, HBD 2, PSA 74.85, QED 0.78
Compound (SMILES): CCCCCC(=O)N(C(=O)CCCCC)c1nnc(Cl)c2ccccc12
InChIKey: ROTDOXLYTBSLFS-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant DYRK1A expressed in Escherichia coli using myelin basic protein as substrate after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.9, ALogP 5.3, HBA 4, HBD 0, PSA 63.16, QED 0.56
Compound (SMILES): O=C(Cc1ccccc1)N(C(=O)Cc1ccccc1)c1nnc(Cl)c2ccccc12
InChIKey: QBWNEDQBURXQGV-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant DYRK1A expressed in Escherichia coli using myelin basic protein as substrate after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.88, ALogP 4.63, HBA 4, HBD 0, PSA 63.16, QED 0.48
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc(Cl)c2ccccc12
InChIKey: BWKSAYXWQLOPKN-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant DYRK1A expressed in Escherichia coli using myelin basic protein as substrate after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 297.75, ALogP 3.46, HBA 3, HBD 1, PSA 54.88, QED 0.81
Compound (SMILES): CC(=O)N(C(C)=O)c1n[nH]c(=O)c2ccccc12
InChIKey: ZBHJBIHUEATYLR-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant DYRK1A expressed in Escherichia coli using myelin basic protein as substrate after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 245.24, ALogP 0.82, HBA 4, HBD 1, PSA 83.13, QED 0.81
Compound (SMILES): CC(C)C(=O)N(C(=O)C(C)C)c1n[nH]c(=O)c2ccccc12
InChIKey: JKQOSPDUIVJFRF-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant DYRK1A expressed in Escherichia coli using myelin basic protein as substrate after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 301.35, ALogP 2.09, HBA 4, HBD 1, PSA 83.13, QED 0.94
Compound (SMILES): CCCCCC(=O)Nc1n[nH]c(=O)c2ccccc12
InChIKey: KTWFYVAERAFDCP-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant DYRK1A expressed in Escherichia coli using myelin basic protein as substrate after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 259.31, ALogP 2.44, HBA 3, HBD 2, PSA 74.85, QED 0.81
Compound (SMILES): O=C(Cc1ccccc1)Nc1n[nH]c(=O)c2ccccc12
InChIKey: WWXFOMHPLZJHIM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant DYRK1A expressed in Escherichia coli using myelin basic protein as substrate after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 279.3, ALogP 2.1, HBA 3, HBD 2, PSA 74.85, QED 0.77
Compound (SMILES): CC(=O)Nc1n[nH]c(=O)c2ccccc12
InChIKey: SBENBKBGEBCBOQ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant DYRK1A expressed in Escherichia coli using myelin basic protein as substrate after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 203.2, ALogP 0.88, HBA 3, HBD 2, PSA 74.85, QED 0.72
Compound (SMILES): O=c1[nH]nc(NCc2ccccc2)cc1-c1ccccc1
InChIKey: LRPOPHRCMQYGOX-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant DYRK1A expressed in Escherichia coli using myelin basic protein as substrate after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 277.33, ALogP 3.05, HBA 3, HBD 2, PSA 57.78, QED 0.77
Compound (SMILES): O=c1cc(-c2ccccc2)c(NCc2ccccc2)n[nH]1
InChIKey: UROPZWAWTPPCPE-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant DYRK1A expressed in Escherichia coli using myelin basic protein as substrate after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 277.33, ALogP 3.05, HBA 3, HBD 2, PSA 57.78, QED 0.77
Compound (SMILES): CCCNc1cc(-c2ccccc2)c(=O)[nH]n1
InChIKey: IQBGZUYOTBOWHC-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant DYRK1A expressed in Escherichia coli using myelin basic protein as substrate after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 229.28, ALogP 2.26, HBA 3, HBD 2, PSA 57.78, QED 0.85
Compound (SMILES): CCCNc1n[nH]c(=O)cc1-c1ccccc1
InChIKey: ZZTSHIGDKBBFPG-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant DYRK1A expressed in Escherichia coli using myelin basic protein as substrate after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 229.28, ALogP 2.26, HBA 3, HBD 2, PSA 57.78, QED 0.85
Compound (SMILES): O=c1[nH]nc(NCCN2CCCCC2)cc1-c1ccccc1
InChIKey: ZOXMRNGTWNLXOH-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant DYRK1A expressed in Escherichia coli using myelin basic protein as substrate after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 298.39, ALogP 2.33, HBA 4, HBD 2, PSA 61.02, QED 0.89
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@@]1(O)C(=O)CO
InChIKey: ZYTXTXAMMDTYDQ-DGEXFFLYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 356.46, ALogP 2.75, HBA 4, HBD 2, PSA 74.6, QED 0.75
Compound (SMILES): CC(Nc1cccc(Cl)c1Cl)C(=O)Nc1ccc2oc(-c3ccncc3)nc2c1
InChIKey: IMBVKBZWLRXRAW-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum N-terminal His6-tagged IMPDH-mediated NADH production expressed in Escherichia coli BL21(DE3) preincubated for 5 mins prior to substrate addition by fluorescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 427.29, ALogP 5.64, HBA 5, HBD 2, PSA 80.05, QED 0.43
Compound (SMILES): C[C@H](Nc1cccc(Cl)c1Cl)C(=O)Nc1ccc2oc(-c3ccncc3)nc2c1
InChIKey: IMBVKBZWLRXRAW-LBPRGKRZSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum N-terminal His6-tagged IMPDH-mediated NADH production expressed in Escherichia coli BL21(DE3) preincubated for 5 mins prior to substrate addition by fluorescence assay in presence of BSA
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 427.29, ALogP 5.64, HBA 5, HBD 2, PSA 80.05, QED 0.43
Compound (SMILES): C[C@H](Nc1cccc2ccccc12)C(=O)Nc1ccc2oc(-c3ccncc3)nc2c1
InChIKey: BVBCCFZWMVOJEU-INIZCTEOSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum N-terminal His6-tagged IMPDH-mediated NADH production expressed in Escherichia coli BL21(DE3) preincubated for 5 mins prior to substrate addition by fluorescence assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 408.46, ALogP 5.48, HBA 5, HBD 2, PSA 80.05, QED 0.4
Compound (SMILES): C[C@H](Oc1cccc(Cl)c1Cl)C(=O)Nc1ccc2oc(-c3ccncc3)nc2c1
InChIKey: HRXGXBGJVNUGSX-LBPRGKRZSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum N-terminal His6-tagged IMPDH-mediated NADH production expressed in Escherichia coli BL21(DE3) preincubated for 5 mins prior to substrate addition by fluorescence assay in presence of BSA
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 428.28, ALogP 5.6, HBA 5, HBD 1, PSA 77.25, QED 0.45
Compound (SMILES): C[C@H](Oc1cccc(C(F)(F)F)c1Cl)C(=O)Nc1ccc2oc(-c3ccncc3)nc2c1
InChIKey: MAYPUBCAAAFKRQ-LBPRGKRZSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum N-terminal His6-tagged IMPDH-mediated NADH production expressed in Escherichia coli BL21(DE3) preincubated for 5 mins prior to substrate addition by fluorescence assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 461.83, ALogP 5.97, HBA 5, HBD 1, PSA 77.25, QED 0.4
Compound (SMILES): C[C@H](Oc1cccc([N+](=O)[O-])c1Cl)C(=O)Nc1ccc2oc(-c3ccncc3)nc2c1
InChIKey: PWBTYBHLXLDUDX-LBPRGKRZSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum N-terminal His6-tagged IMPDH-mediated NADH production expressed in Escherichia coli BL21(DE3) preincubated for 5 mins prior to substrate addition by fluorescence assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 438.83, ALogP 4.86, HBA 7, HBD 1, PSA 120.39, QED 0.34