lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)N1CCCC(N2C(=O)c3cccc(N)c3C2=O)C1
InChIKey: ZILSDYSURRCCMN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]DTG from 5HT2B receptor (unknown origin) assessed as inhibition constant
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 323.37, ALogP 0.29, HBA 5, HBD 1, PSA 100.78, QED 0.62
Compound (SMILES): Fc1ccc(-c2cc3c(Nc4ccc5scnc5c4)ncnc3s2)c(F)c1
InChIKey: BPMPESQNBSLFAR-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of N-terminal poly his-tagged recombinant RIPK2 (8 to 310 residues) (unknown origin) expressed in Sf9 cells preincubated for 15 mins followed by ATP addition and measured after 90 mins mins by by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 396.45, ALogP 5.99, HBA 6, HBD 1, PSA 50.7, QED 0.41
Compound (SMILES): CNC(=O)[C@H](NC(=O)Cc1cccc(Oc2cnc(Nc3ccccc3)nc2)c1)C1CCCCC1
InChIKey: YWZNHOQLEWTPGW-RUZDIDTESA-N
Target: GDNF family receptor alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56159
Assay: Inhibition of GFRalpha1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 473.58, ALogP 4.37, HBA 6, HBD 3, PSA 105.24, QED 0.43
Compound (SMILES): O=S(=O)(c1cccc(Cl)c1)n1cccc1-c1cccc(NC2CCNCC2)c1
InChIKey: VTYWRGCSZWJFNH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor extracted from HEK293 cell membrane by microbeta plate reader analysis
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 415.95, ALogP 4.21, HBA 5, HBD 2, PSA 63.13, QED 0.65
Compound (SMILES): CC(C)=C[C@H]1C[C@H](C)[C@]2(CC[C@]3(C)C[C@@H]4C(=O)C=C5C4=C(CC[C@H]32)C(=O)N5CCO)O1
InChIKey: UYCUVFZLDDQNQU-RYOCPAHOSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of human HMGR
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 425.57, ALogP 3.93, HBA 4, HBD 1, PSA 66.84, QED 0.7
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)c2sc(Cl)cc2S(=O)(=O)N(C)c2ccc(N(C)C)cc2)c1
InChIKey: WGEMWXURBVPEKC-UHFFFAOYSA-N
Target: Sterol regulatory element-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36956
Assay: Agonist activity at SREBP1c (unknown origin) stably transfected in human HepG2 cells assessed as increase in luciferase activity by counterscreen luciferase reporter assay
Measurement: EC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 522.05, ALogP 4.72, HBA 7, HBD 1, PSA 96.02, QED 0.43
Compound (SMILES): CCN(c1cc(-c2ccc([C@@H]3C[C@H]3N(Cc3ccccc3)C(=O)OC(C)(C)C)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: JJRBPFAWPKXWNE-OMBCEYFDSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 using Histone H3 as fluorometric substrate incubated for 30 mins by HRP based plate reader assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 718.94, ALogP 8.2, HBA 6, HBD 2, PSA 103.97, QED 0.16
Compound (SMILES): COc1cc(/C=C/C(=O)OCc2cn(-c3cc4ccccc4oc3=O)nn2)ccc1O
InChIKey: UMVLTWDWQRXPPJ-VQHVLOKHSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42) (unknown origin) aggregation incubated for 48 hrs by ThioflavinT staining based fluorescence assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 419.39, ALogP 2.84, HBA 9, HBD 1, PSA 116.68, QED 0.29
Compound (SMILES): CCN(c1cc(-c2cccc([C@H]3C[C@@H]3N(C(=O)OC(C)(C)C)C3CCOCC3)c2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: HNOIAVWFBDRBNZ-UXMGRTHOSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 using Histone H3 as fluorometric substrate incubated for 30 mins by HRP based plate reader assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 712.93, ALogP 7.17, HBA 7, HBD 2, PSA 113.2, QED 0.23
Compound (SMILES): Cc1c(-c2cc(-c3cccc(Cl)c3Cl)c(C#N)c(=O)[nH]2)cnn1-c1ccccc1
InChIKey: MFFPQTNVEZXWTI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM-1 (unknown origin)
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 421.29, ALogP 5.38, HBA 4, HBD 1, PSA 74.47, QED 0.48
Compound (SMILES): COc1cc2c(c(O)c1OC)[C@@]13CC[C@H](O)C[C@@H]1N(CC3)C2O
InChIKey: VAZOZOQEUVYHBV-GGTDUDPZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition measured after 2 mins by DTNB reagent based Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 321.37, ALogP 1.27, HBA 6, HBD 3, PSA 82.39, QED 0.76
Compound (SMILES): COCCNC(=O)Nc1cc2nc(-c3cnc(OC)c(OC)c3)ccn2n1
InChIKey: UZWJFVUSBRDDSV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PI3:PS as substrate incubated for 1 hr in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 37.8 nM (pChEMBL 7.420000076293945)
Descriptors: MW 372.39, ALogP 1.58, HBA 8, HBD 2, PSA 111.9, QED 0.61
Compound (SMILES): Cc1cc(Cl)ccc1C(=O)Oc1cncc(Cl)c1
InChIKey: PGRWLJBJSPDTOS-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full-length SARS CoV-2 MPro expressed in Escherichia coli BL21(DE3) using Boc-Abu-Tle-Leu-Gln-AMC as substrate incubated for 10 mins by fluorescence based assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 282.13, ALogP 3.92, HBA 3, HBD 0, PSA 39.19, QED 0.78
Compound (SMILES): C[C@@H]1CN(c2cccc(Nc3nc(N[C@@H]4CCCC[C@@H]4N)c(C#N)c4cn[nH]c(=O)c34)c2)C[C@H](C)O1
InChIKey: KGWLGIOZFOBIIA-VYXDICFBSA-N
Target: Tyrosine-protein kinase Fer (SINGLE PROTEIN), Homo sapiens
UniProt: P16591
Assay: Inhibition of N-terminal His-tagged recombinant human FER using FL-Peptide22 as substrate incubated for 90 mins in presence of ATP
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 488.6, ALogP 3.23, HBA 9, HBD 4, PSA 144.98, QED 0.43
Compound (SMILES): CC(C)(C)OC(=O)[C@@H]1C[C@@H](N=C=S)C=C[C@@]12C(=O)N(C(=O)OCC1c3ccccc3-c3ccccc31)c1ccccc12
InChIKey: ZLWOISTTYHWUCF-UBWGWPMISA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of recombinant human caspase-1 expressed in Escherichia coli BL21 cells using Ac-WHED-AMC as substrate incubated for 30 mins
Measurement: IC50 = 75680 nM (pChEMBL 4.119999885559082)
Descriptors: MW 578.69, ALogP 6.61, HBA 7, HBD 0, PSA 85.27, QED 0.15
Compound (SMILES): N#Cc1cc2c(c(-c3ccc(C(=O)O)c(O)c3)c1)OCC2
InChIKey: WZNKNNAXHWUUNN-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) by absorbance based assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 281.27, ALogP 2.56, HBA 4, HBD 2, PSA 90.55, QED 0.88
Compound (SMILES): CNC(=O)C(Cc1cn(-c2ccc(-c3ccc(C#N)cc3)cc2)nn1)NC(=O)C1(c2ccccc2Cl)CC1
InChIKey: OVOJGOCNXIQLBB-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Binding affinity to GST-tagged PIN1 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 525.01, ALogP 3.96, HBA 6, HBD 2, PSA 112.7, QED 0.36
Compound (SMILES): COc1c(Cl)ccc(C(=O)Oc2cncc(Cl)c2)c1F
InChIKey: ITLCVFMGAKWXSD-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full-length SARS CoV-2 MPro expressed in Escherichia coli BL21(DE3) using Boc-Abu-Tle-Leu-Gln-AMC as substrate incubated for 10 mins by fluorescence based assay
Measurement: IC50 = 70.7 nM (pChEMBL 7.150000095367432)
Descriptors: MW 316.12, ALogP 3.76, HBA 4, HBD 0, PSA 48.42, QED 0.81
Compound (SMILES): CC(NC(=O)c1ccccc1/N=N/c1c(O)ccc2ccccc12)c1ccccc1
InChIKey: RXMAISIUOQBGDD-BYYHNAKLSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase by enzymatic assay
Measurement: IC50 = 12070 nM (pChEMBL 4.920000076293945)
Descriptors: MW 395.46, ALogP 6.45, HBA 4, HBD 2, PSA 74.05, QED 0.38
Compound (SMILES): COC(c1ccc(F)cc1OC(F)(F)F)c1cnc2n1CCN(c1cn[nH]c(=O)c1Cl)C2
InChIKey: GMDBAVDNXFNGLF-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of TRPC5 (unknown origin) expressed in HEK293 cells assessed as reduction in englerin A stimulated Ca2+ influx by FLIPR assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 473.81, ALogP 3.41, HBA 7, HBD 1, PSA 85.27, QED 0.57
Compound (SMILES): CCOC(=O)CN1C(=O)C(=O)N(c2ccc(F)cc2)C1=O
InChIKey: SVJVJWDVQFGLJW-UHFFFAOYSA-N
Target: Pyruvate carboxylase (SINGLE PROTEIN), Staphylococcus aureus (strain Mu50 / ATCC 700699)
UniProt: A0A0H3JRU9
Assay: Inhibition of Staphylococcus aureus Pyruvate carboxylase using using pyruvate, HCO3-, ATP and NADH as substrate assessed as oxaloacetate formation by measuring NADH oxidation by spectrophotometry based malate dehydrogenase coupled enzyme assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 294.24, ALogP 0.68, HBA 5, HBD 0, PSA 83.99, QED 0.46
Compound (SMILES): Cc1cc(C(=O)NC2CCCCCC2)c2c(c1C(OC(C)(C)C)C(=O)O)[C@]1(CC2)CC[C@@H](C)CC1
InChIKey: OJRZALXVPTWGHE-ZLGRQJJPSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Allosteric inhibition of HIV-1 integrase by ELISA based IN-DNA assembly/Strand transfer assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 483.69, ALogP 6.78, HBA 3, HBD 2, PSA 75.63, QED 0.45
Compound (SMILES): CC1=C[C@@]2(C(=O)N(C(=O)OCc3ccccc3)c3ccccc32)[C@H](C(=O)OC(C)(C)C)C[C@@]1(C)N=C=S
InChIKey: FDVXSIXEQDAVPA-GJDOKZOISA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of recombinant human caspase-1 expressed in Escherichia coli BL21 cells using Ac-WHED-AMC as substrate incubated for 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 518.64, ALogP 5.78, HBA 7, HBD 0, PSA 85.27, QED 0.22
Compound (SMILES): CCOC(=O)c1cc(F)cc(NC(=O)c2sc(Cl)cc2S(=O)(=O)N(C)c2ccc(OCC)c(OC)c2)c1
InChIKey: KCKSYHGGECGUIC-UHFFFAOYSA-N
Target: Sterol regulatory element-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36956
Assay: Agonist activity at SREBP1c (unknown origin) stably transfected in human HepG2 cells assessed as increase in luciferase activity by counterscreen luciferase reporter assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 571.05, ALogP 5.2, HBA 8, HBD 1, PSA 111.24, QED 0.33
Compound (SMILES): O=C(O)[C@@H]1[C@@H](OCCc2ccccc2)[C@H](O)[C@@H](O)c2nc(CCc3cccc(Oc4ccccc4)c3)cn21
InChIKey: WKAPFHFZEZLTLU-KUXCXQDQSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of HPSE1 (unknown origin)
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 514.58, ALogP 4.12, HBA 7, HBD 3, PSA 114.04, QED 0.29
Compound (SMILES): CN1CCN(C(=O)[C@@H]2[C@H](C(=O)O)[C@H]3CC[C@@H]2O3)CC1
InChIKey: JUQMLSGOTNKJKI-ZRUFSTJUSA-N
Target: Tissue factor pathway inhibitor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P48307
Assay: Inhibition of His-tagged PP5 (169 to 499 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells using pNPP as substrate incubated for 30 mins
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 268.31, ALogP -0.36, HBA 4, HBD 1, PSA 70.08, QED 0.74
Compound (SMILES): CNC(=O)Cc1cccc(O[C@H]2CCc3cc(-c4cnc(Nc5ccccc5)nc4)ccc32)c1
InChIKey: XNHUKVJMOUHYLD-SANMLTNESA-N
Target: GDNF family receptor alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56159
Assay: Inhibition of GFRalpha1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 450.54, ALogP 5.24, HBA 5, HBD 2, PSA 76.14, QED 0.4
Compound (SMILES): CC(C)c1cc(Oc2c(Cl)cc(-n3nc(CC#N)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O
InChIKey: NZWODHZZYHEPCB-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Agonist activity at full length GST-tagged human THR-alpha LBD incubated for 1 hr in presence of fluorescein labeled SRC2-2 peptide by Lanthascreen TR-FRET assay
Measurement: EC50 = 2209 nM (pChEMBL 5.659999847412109)
Descriptors: MW 449.25, ALogP 2.29, HBA 8, HBD 2, PSA 146.52, QED 0.61
Compound (SMILES): CCCCCCCOc1ccc(C(=O)Oc2cncc(Cl)c2)cc1
InChIKey: MJNIXFRYIATXED-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full-length SARS CoV-2 MPro expressed in Escherichia coli BL21(DE3) using Boc-Abu-Tle-Leu-Gln-AMC as substrate incubated for 10 mins by fluorescence based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 347.84, ALogP 5.3, HBA 4, HBD 0, PSA 48.42, QED 0.46
Compound (SMILES): CCc1nc(N)nc(N)c1OCCCCOc1cccc(-c2ccccc2)c1.Cl
InChIKey: GVCIYHDZZZNFKZ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition of wild type Plasmodium falciparum DHFR expressed in Escherichia coli BL21(DE3) pLysS cells assessed as inhibition constant using DHF as substrate measured for 80 sec in presence of NADPH
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 378.48, ALogP 4.11, HBA 6, HBD 2, PSA 96.28, QED 0.54
Compound (SMILES): CC1(C)CC[C@@H](OC(=O)/C=C/c2ccccc2)C2C(C=O)C(C=O)C[C@H](O)[C@H]21
InChIKey: UELHYNDDVAXGPC-IGKFWHKDSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to human MCL-1 measured by competition against fluorescently labelled BH3 - Bid measured after 6 hrs by fluorescent polarization assay
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 384.47, ALogP 3.06, HBA 5, HBD 1, PSA 80.67, QED 0.48
Compound (SMILES): CNC(=O)c1cc(-c2ccc(NC(=O)Nc3ccc(N4CCN(C)CC4)c(C(F)(F)F)c3)cc2)nc2cccnc12
InChIKey: ZUBOCRXKKDKIIK-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using myelin basic protein as substrate measured after 40 mins in presence of [gamma-33P]-ATP by scintillation counting method
Measurement: IC50 = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 563.58, ALogP 5.07, HBA 6, HBD 3, PSA 102.49, QED 0.31
Compound (SMILES): N#Cc1cc(-c2ccc(C(=O)O)c(O)c2)c2occ(C(F)(F)F)c2c1
InChIKey: WGWAXTKFKUMRKZ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) by absorbance based assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 347.25, ALogP 4.39, HBA 4, HBD 2, PSA 94.46, QED 0.72
Compound (SMILES): N#Cc1c(N[C@@H]2CCCC[C@@H]2N)nc(Nc2cccc(N3CC4(COC4)C3)c2)c2c(=O)[nH]ncc12
InChIKey: VSJNWVXMPPCVCG-VQTJNVASSA-N
Target: Tyrosine-protein kinase Fer (SINGLE PROTEIN), Homo sapiens
UniProt: P16591
Assay: Inhibition of N-terminal His-tagged recombinant human FER using FL-Peptide22 as substrate incubated for 90 mins in presence of ATP
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 472.55, ALogP 2.45, HBA 9, HBD 4, PSA 144.98, QED 0.44
Compound (SMILES): CCc1nc(N)nc(N)c1OCCCOc1cccc(-c2ccccc2)c1.Cl
InChIKey: SMGCARPBKJBVPQ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition of wild type Plasmodium falciparum DHFR expressed in Escherichia coli BL21(DE3) pLysS cells assessed as inhibition constant using DHF as substrate measured for 80 sec in presence of NADPH
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 364.45, ALogP 3.72, HBA 6, HBD 2, PSA 96.28, QED 0.59
Compound (SMILES): Cc1ccc(O)c(C)c1-c1cc(-c2cc(F)nc(N3CC[C@@H](N)C3)c2)cc(C(N)=O)c1N
InChIKey: MIMOHMCANSGXIG-MRXNPFEDSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of recombinant human GST-tagged PKMYT1 (75 to 362 residues) expressed in insect cells using GTDEGIYDVPLLG as substrate preincubated for 15 mins followed by substrate and ATP addition and measured after 1 hr by ADP-Glo kinase assay
Measurement: IC50 = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 435.5, ALogP 3.1, HBA 6, HBD 4, PSA 131.49, QED 0.37
Compound (SMILES): COc1cc2c(cc1OCc1ccccc1)CN1C(=O)CC[C@H]1C(=O)N2Cc1cccc(C(=O)NO)c1
InChIKey: QVIZJWFYHOQGPP-QFIPXVFZSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human full length HDAC6 using Boc-Lys (Ac)-AMC as substrate incubated for 120 mins by fluorescence analysis
Measurement: IC50 = 180.68 nM (pChEMBL 6.739999771118164)
Descriptors: MW 501.54, ALogP 3.43, HBA 6, HBD 2, PSA 108.41, QED 0.38
Compound (SMILES): Cc1ccccc1C1(C(=O)NC(Cc2cn(-c3ccc(-c4ccc(C#N)cc4)cc3)nn2)C(=O)NC2CC(O)C2)CC1
InChIKey: KRGJQWGEXXUEAO-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Binding affinity to GST-tagged PIN1 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 560.66, ALogP 3.51, HBA 7, HBD 3, PSA 132.93, QED 0.29
Compound (SMILES): C[C@H]1C[C@@H](C(=O)NC2(C#N)CC2)N(C(=O)c2cc(C(C)(C)C)nn2C)C1
InChIKey: STLDZRAMMCEQIL-STQMWFEESA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Binding affinity to human Cathepsin B assessed as inhibition constant
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 357.46, ALogP 1.74, HBA 5, HBD 1, PSA 91.02, QED 0.89
Compound (SMILES): CO[C@H]1CCc2cc(-c3cnc(Nc4ccccc4)nc3)ccc21
InChIKey: HFEYKSUJWASZOK-IBGZPJMESA-N
Target: GDNF family receptor alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56159
Assay: Inhibition of GFRalpha1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 317.39, ALogP 4.52, HBA 4, HBD 1, PSA 47.04, QED 0.77
Compound (SMILES): COc1cc(-c2cnn3c2C(=O)N(c2ccc(C(F)(F)F)c(Cl)c2)C[C@@H]3C)ccn1
InChIKey: YSWYMMGKOOXPBL-NSHDSACASA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Negative allosteric modulator activity at human mGluR2 receptor expressed in CHO cell membrane measured by microplate scintillation and luminescence counting based [35S]GTPgammaS binding assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 436.82, ALogP 4.85, HBA 5, HBD 0, PSA 60.25, QED 0.59
Compound (SMILES): COC(c1ccc(F)cc1Br)c1cnc2n1CCN(c1cn[nH]c(=O)c1Cl)C2
InChIKey: VBUOJBWVZUEJFQ-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of TRPC5 (unknown origin) expressed in HEK293 cells assessed as reduction in englerin A stimulated Ca2+ influx by FLIPR assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 468.71, ALogP 3.28, HBA 6, HBD 1, PSA 76.04, QED 0.64
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)SC[C@H]2CC[C@@H](CN3CCOCC3)CC2)cc1
InChIKey: CLXVPFKDBLSVPK-WRZLIUBLSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Displacement of JC-9 probe from recombinant VHL/Elongin C/Elogin B (unknown origin) using FAM-DEALA-Hyp-YIPMDDDFQLRSF as substrate assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 729.98, ALogP 4.33, HBA 9, HBD 3, PSA 124.1, QED 0.28
Compound (SMILES): O=c1cc(N2CCOCC2)cc(N2CCCCC[C@H]2Cc2ccccc2)[nH]1
InChIKey: FNNGURVIOIZXRF-IBGZPJMESA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Binding affinity to ATM (unknown origin) assessed as inhibition constant
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 367.49, ALogP 3.2, HBA 4, HBD 1, PSA 48.57, QED 0.9
Compound (SMILES): Fc1cccc(-c2cc3c(Nc4ccc5scnc5c4)ncnc3s2)c1
InChIKey: HYLNYOWPNZPCNG-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of N-terminal poly his-tagged recombinant RIPK2 (8 to 310 residues) (unknown origin) expressed in Sf9 cells preincubated for 15 mins followed by ATP addition and measured after 90 mins mins by by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 378.46, ALogP 5.85, HBA 6, HBD 1, PSA 50.7, QED 0.43
Compound (SMILES): O=C(O)c1ccc2c(c1)[C@]1(CC[C@H](Oc3ncc(Cl)cc3Cl)CC1)C(=O)N2
InChIKey: CZKCQEAQCVKSAR-HHCCDPJTSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of IP6K1 (unknown origin) using IP6 as substrate incubated for 30 mins in presence of ATP by ADPGlo enzymatic assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 407.25, ALogP 4.3, HBA 4, HBD 2, PSA 88.52, QED 0.79
Compound (SMILES): CCc1nc(N)nc(N)c1OCCCOc1ccc(-c2ccc(C(=O)O)cc2)cc1.Cl
InChIKey: MSMKCZOAFOGBFW-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition of wild type Plasmodium falciparum DHFR expressed in Escherichia coli BL21(DE3) pLysS cells assessed as inhibition constant using DHF as substrate measured for 80 sec in presence of NADPH
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 408.46, ALogP 3.42, HBA 7, HBD 3, PSA 133.58, QED 0.46
Compound (SMILES): O=C(Nc1ccccc1)[C@@H]1[C@H](C(=O)O)[C@H]2CC[C@@H]1O2
InChIKey: MFUCMTIVYRQXAH-WHOHXGKFSA-N
Target: Tissue factor pathway inhibitor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P48307
Assay: Inhibition of His-tagged PP5 (169 to 499 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells using pNPP as substrate incubated for 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 261.28, ALogP 1.5, HBA 3, HBD 2, PSA 75.63, QED 0.86
Compound (SMILES): CNC(=O)C(Cc1cn(-c2ccc(-c3ccc(C#N)cc3)cc2)nn1)NC(=O)C(C)(C)c1ccccc1
InChIKey: YVSJBDBSWOGXCW-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Binding affinity to GST-tagged PIN1 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 2930 nM (pChEMBL 5.53000020980835)
Descriptors: MW 492.58, ALogP 3.56, HBA 6, HBD 2, PSA 112.7, QED 0.39
Compound (SMILES): N#CC1(CNc2cccc(-c3cc(Nc4cnn(Cc5ccc(C(=O)NO)cc5)c4)ncc3Cl)n2)CCOCC1
InChIKey: NBTIJTDAEXPUCZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 2 hrs in presence of ATP by FRET assay
Measurement: IC50 = 61.2 nM (pChEMBL 7.210000038146973)
Descriptors: MW 559.03, ALogP 4.64, HBA 10, HBD 4, PSA 150.01, QED 0.17
Compound (SMILES): O=c1cc(N2CCOCC2)cc(N2CC3CC3[C@H]2Cc2ccccc2)[nH]1
InChIKey: FZLLSBHPQYLGLH-NKELODKYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Binding affinity to ATM (unknown origin) assessed as inhibition constant
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 351.45, ALogP 2.28, HBA 4, HBD 1, PSA 48.57, QED 0.92
Compound (SMILES): CN1CCC(Nc2cccc(-c3cccn3S(=O)(=O)c3ccccc3)c2)CC1
InChIKey: JQJHMUMSPUVJHI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor extracted from HEK293 cell membrane by microbeta plate reader analysis
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 395.53, ALogP 3.9, HBA 5, HBD 1, PSA 54.34, QED 0.71
Compound (SMILES): O=C(NCC(F)(F)F)c1ccc2c(c1)[C@]1(CC[C@H](Oc3ncc(Cl)cc3Cl)CC1)C(=O)N2
InChIKey: KIEQSZGWUNJQKA-NXHRWCDGSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of IP6K1 (unknown origin) using IP6 as substrate incubated for 30 mins in presence of ATP by ADPGlo enzymatic assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 488.29, ALogP 4.89, HBA 4, HBD 2, PSA 80.32, QED 0.64
Compound (SMILES): COC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)COc1ccc(-c2cccc(Cl)c2)cc1
InChIKey: XTFAWKCSZBYOJG-LJAQVGFWSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPC5
Assay: Antagonist activity at GPR34 (unknown origin) by Glosensor cAMP assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 530.02, ALogP 5.87, HBA 5, HBD 1, PSA 73.86, QED 0.25
Compound (SMILES): O=C(O)c1ccc2c(n1)[C@]1(CC[C@H](Oc3ncc(Cl)cc3Cl)CC1)C(=O)N2
InChIKey: SGJACBCGAWBJAV-MUWWLHTESA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of IP6K1 (unknown origin) using IP6 as substrate incubated for 30 mins in presence of ATP by ADPGlo enzymatic assay
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 408.24, ALogP 3.69, HBA 5, HBD 2, PSA 101.41, QED 0.8
Compound (SMILES): O=C(CCCCCn1cc(Nc2ncc(Cl)c(OC3CCCCC3)n2)cn1)NO
InChIKey: DPYUNJLQFPTQBZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 2 hrs in presence of ATP by FRET assay
Measurement: IC50 = 572 nM (pChEMBL 6.239999771118164)
Descriptors: MW 422.92, ALogP 3.85, HBA 8, HBD 3, PSA 114.19, QED 0.3
Compound (SMILES): CC1CC(c2cccc(N3C(=O)c4cc(CNC5(C)CCC5)cc5c(F)ccc3c45)c2)(c2nncn2C)C1
InChIKey: QJMASCDNZQEYDZ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of CBL-B (unknown origin)
Measurement: IC50 ~ 16.5 nM (pChEMBL 7.7829999923706055)
Descriptors: MW 509.63, ALogP 6.15, HBA 5, HBD 1, PSA 63.05, QED 0.34
Compound (SMILES): Cc1ccc2c(ccn2C(=O)[C@H]2[C@@H](C(=O)O)[C@@H]3CC[C@H]2O3)c1
InChIKey: VBJYODPXKHJNKB-BARDWOONSA-N
Target: Tissue factor pathway inhibitor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P48307
Assay: Inhibition of His-tagged PP5 (169 to 499 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells using pNPP as substrate incubated for 30 mins
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 299.33, ALogP 2.47, HBA 4, HBD 1, PSA 68.53, QED 0.92
Compound (SMILES): CCCCc1ccc2nc(NC(=O)c3c(F)cccc3F)sc2c1
InChIKey: YCAWOQLXTKUTJR-UHFFFAOYSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of PCSK9 transcriptional activity in human HepG2 cells by luciferase reporter based assay
Measurement: IC50 = 9840 nM (pChEMBL 5.010000228881836)
Descriptors: MW 346.4, ALogP 5.17, HBA 3, HBD 1, PSA 41.99, QED 0.69
Compound (SMILES): O=C(COc1ccc(F)cc1)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O
InChIKey: SANDUKVJURFCRS-QFIPXVFZSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPC5
Assay: Antagonist activity at GPR34 (unknown origin) by Glosensor cAMP assay
Measurement: IC50 = 11640 nM (pChEMBL 4.929999828338623)
Descriptors: MW 423.44, ALogP 3.6, HBA 4, HBD 2, PSA 84.86, QED 0.52
Compound (SMILES): O=C(Oc1cncc(Cl)c1)c1cccc(-c2ccccc2)c1
InChIKey: SAGVBXAAVAMIQX-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full-length SARS CoV-2 MPro expressed in Escherichia coli BL21(DE3) using Boc-Abu-Tle-Leu-Gln-AMC as substrate incubated for 10 mins by fluorescence based assay
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 309.75, ALogP 4.62, HBA 3, HBD 0, PSA 39.19, QED 0.66
Compound (SMILES): COc1cc2ccn(C(=O)[C@H]3[C@@H](C(=O)O)[C@@H]4CC[C@H]3O4)c2cc1OC
InChIKey: IJTREUZFYALIRW-KOZAUXTDSA-N
Target: Tissue factor pathway inhibitor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P48307
Assay: Inhibition of His-tagged PP5 (169 to 499 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells using pNPP as substrate incubated for 30 mins
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 345.35, ALogP 2.18, HBA 6, HBD 1, PSA 86.99, QED 0.91
Compound (SMILES): COC(=O)C(CC(=O)Nc1ccc(N2CCOCC2)c(Cl)c1)c1ccc(C(F)(F)F)cc1
InChIKey: NXYMWJJGFJSJIY-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human LDH-A incubated for 10 mins in presence of NADPH by fluorescence based reader assay
Measurement: IC50 = 26850 nM (pChEMBL 4.570000171661377)
Descriptors: MW 470.88, ALogP 4.48, HBA 5, HBD 1, PSA 67.87, QED 0.63
Compound (SMILES): CCOC(=O)C1=C(Nc2cccc(F)c2)CC(c2ccc(C(F)(F)F)cc2)N(c2cccc(F)c2)C1c1ccc(C(F)(F)F)cc1
InChIKey: XMBNNLGYDINVQN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 1192 nM (pChEMBL 5.920000076293945)
Descriptors: MW 646.58, ALogP 9.62, HBA 4, HBD 1, PSA 41.57, QED 0.16
Compound (SMILES): O=C(O)[C@@H]1[C@H](C(=O)n2ccc3cc(Br)ccc32)[C@H]2CC[C@@H]1O2
InChIKey: FIOMWHIFRSNRML-RQJABVFESA-N
Target: Tissue factor pathway inhibitor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P48307
Assay: Inhibition of His-tagged PP5 (169 to 499 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells using pNPP as substrate incubated for 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 364.2, ALogP 2.92, HBA 4, HBD 1, PSA 68.53, QED 0.89
Compound (SMILES): COc1cc(C2=C(c3cn(CCCn4cncc4C)c4ccccc34)C(=O)NC2=O)ccc1OCCCCN1CCCCC1
InChIKey: NQDRCRWUXQKOKO-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of glutaminyl cyclase (unknown origin)
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 595.74, ALogP 5.46, HBA 8, HBD 1, PSA 90.62, QED 0.16
Compound (SMILES): O=C(NC1CCNCC1)c1ccn(S(=O)(=O)c2cccc(Cl)c2)c1-c1cccc(F)c1
InChIKey: KEDXCWCMWDUDDF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor extracted from HEK293 cell membrane by microbeta plate reader analysis
Measurement: Ki = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 461.95, ALogP 3.67, HBA 5, HBD 2, PSA 80.2, QED 0.61
Compound (SMILES): Cc1ccccc1C(=O)NCCc1cn(Cc2ccccc2-c2cccc3c(CCCOc4cc(C)c(Cl)c(C)c4)c(C(=O)O)n(CCN4CCOCC4)c23)c2ccccc12
InChIKey: BYRVXMIHRJFKID-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to Mcl-1 (unknown origin) pre-incubated for 30 mins followed by addition FAM-peptide further incubated for 20 mins by fluorescence polarization-based binding assay
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 837.46, ALogP 9.9, HBA 7, HBD 2, PSA 97.96, QED 0.09
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)O)n(CCN3CCOCC3)c3c(-c4ccccc4Cn4cc(CCNC(=O)c5ccncc5F)c5ccccc54)cccc23)cc(C)c1Cl
InChIKey: CLBVFDVEXVZRPB-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to Mcl-1 (unknown origin) pre-incubated for 30 mins followed by addition FAM-peptide further incubated for 20 mins by fluorescence polarization-based binding assay
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 842.41, ALogP 9.13, HBA 8, HBD 2, PSA 110.85, QED 0.09
Compound (SMILES): COc1ncc(-c2ccn3nc(NC(=O)NCCOc4cccnc4)cc3c2)nc1OC
InChIKey: MLJITFJDGPXSHP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha (unknown origin) using PI3:PS as substrate incubated for 1 hr in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 4979 nM (pChEMBL 5.300000190734863)
Descriptors: MW 435.44, ALogP 2.4, HBA 9, HBD 2, PSA 124.79, QED 0.4
Compound (SMILES): COc1ccccc1N1CCN(CCCc2c[nH]c3ccc(F)cc23)CC1.Cl
InChIKey: YGTOCGQUFMZRGX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in HEK293 cells assessed as reduction in 5-HT reuptake incubated for 30 mins by fluorescent dye uptake assay
Measurement: IC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 367.47, ALogP 4.07, HBA 3, HBD 1, PSA 31.5, QED 0.71
Compound (SMILES): O=C(NO)c1ccc(Cn2cc(Nc3cc(-c4cccc(NCc5cccc(F)c5)n4)c(Cl)cn3)cn2)cc1
InChIKey: REHRELLCWDTQPD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 2 hrs in presence of ATP by FRET assay
Measurement: IC50 = 170.4 nM (pChEMBL 6.769999980926514)
Descriptors: MW 543.99, ALogP 5.66, HBA 8, HBD 4, PSA 116.99, QED 0.14
Compound (SMILES): Cc1cncn1CCCn1cc(C2=C(c3ccc(OCCCc4ccccc4)cc3)C(=O)NC2=O)c2ccccc21
InChIKey: LVVKVYBZDYGWCS-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of glutaminyl cyclase (unknown origin)
Measurement: IC50 = 7970 nM (pChEMBL 5.099999904632568)
Descriptors: MW 544.66, ALogP 5.82, HBA 6, HBD 1, PSA 78.15, QED 0.17
Compound (SMILES): CNC(=O)[C@H](NC(=O)Cc1cccc(O[C@H]2CCc3ccccc32)c1)C1CCCCC1
InChIKey: WIBNIRBRCLBDLL-UKILVPOCSA-N
Target: GDNF family receptor alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56159
Assay: Inhibition of GFRalpha1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 420.55, ALogP 4.11, HBA 3, HBD 2, PSA 67.43, QED 0.71
Compound (SMILES): N#Cc1cc(-c2ccc(C(=O)O)c(O)c2)c2ccsc2c1
InChIKey: XJNKNUHNVILYCY-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: XO (Xanthine Oxidase) Inhibition Activity Assay: The compound was diluted 2.5 fold with a buffer of 50 mM KH2PO4 to give a series of concentrations from 2000 nM to 0.524 nM. Then the diluted solution was added to a 384 well plate at 30 μL/well, and then to each well was added 30 μL of 21 mU/mL xanthine oxidase. The resulting solution was centrifuged at 3000 rpm for 1 min, shook and incubated at room temperature for 10 min, then to each well was added 30 μL of 600 μM substrate (xanthine); at the same time, the well was treated with the buffer (no compound, added the same concentration of enzyme and substrate) and a negative control well (no compound and enzyme, added the same concentration of substrate) were set up. After being incubated at room temperature for 5 min, absorbance at 290 nm was read by using PHERAstar FS microplate reader. The inhibition rate of the compound against xanthine oxidase (XO) was calculated by the following formula, and IC50 values were calculated by using GraphPad Prism 5.
Measurement: IC50 = 57.8 nM (pChEMBL 7.239999771118164)
Descriptors: MW 295.32, ALogP 3.84, HBA 4, HBD 2, PSA 81.32, QED 0.75
Compound (SMILES): CC(=O)O.O=C(NO)c1ccccc1CN1C(=O)[C@@H]2CCCN2Cc2ccccc21
InChIKey: CDZDJCFBEFGWQP-FERBBOLQSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human full length HDAC6 using Boc-Lys (Ac)-AMC as substrate incubated for 120 mins by fluorescence analysis
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 351.41, ALogP 2.32, HBA 4, HBD 2, PSA 72.88, QED 0.66
Compound (SMILES): CNS(=O)(=O)Nc1cccc(Cn2cnc3c(F)c(Nc4ccc(C5CC5)cc4F)c(C(N)=O)cc32)c1
InChIKey: VGIXXRRHTXUZQT-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin)
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 526.57, ALogP 3.96, HBA 6, HBD 4, PSA 131.14, QED 0.26
Compound (SMILES): CCCNNC(=O)c1ccc(Cn2cc(Nc3ncc(Cl)c(-c4cnc5ccccn45)n3)cn2)cc1
InChIKey: NBGFLVXOCJHUCJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 2 hrs in presence of ATP by FRET assay
Measurement: IC50 = 1423 nM (pChEMBL 5.849999904632568)
Descriptors: MW 501.98, ALogP 4.08, HBA 9, HBD 3, PSA 114.06, QED 0.21
Compound (SMILES): O=C(Oc1cncc(Cl)c1)c1ccc(Cl)cc1Cl
InChIKey: NVUUEPNPBINECW-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full-length SARS CoV-2 MPro expressed in Escherichia coli BL21(DE3) using Boc-Abu-Tle-Leu-Gln-AMC as substrate incubated for 10 mins by fluorescence based assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 302.54, ALogP 4.26, HBA 3, HBD 0, PSA 39.19, QED 0.78
Compound (SMILES): COc1cccc(-c2cc3c(Nc4ccc5scnc5c4)ncnc3s2)c1
InChIKey: CCAGRUMOVYZWHO-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of N-terminal poly his-tagged recombinant RIPK2 (8 to 310 residues) (unknown origin) expressed in Sf9 cells preincubated for 15 mins followed by ATP addition and measured after 90 mins mins by by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 390.49, ALogP 5.72, HBA 7, HBD 1, PSA 59.93, QED 0.43
Compound (SMILES): Cc1cc(-c2cnn3c2C(=O)N(c2ccc(F)cc2)C[C@@H]3C)ccn1
InChIKey: AJQFEXBVXVIMTE-ZDUSSCGKSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Negative allosteric modulator activity at human mGluR2 receptor expressed in CHO cell membrane measured by microplate scintillation and luminescence counting based [35S]GTPgammaS binding assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 336.37, ALogP 3.61, HBA 4, HBD 0, PSA 51.02, QED 0.72
Compound (SMILES): O=C(CCCCCn1cc(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)cn1)NO
InChIKey: JWFLWUCUZNXYBY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 2 hrs in presence of ATP by FRET assay
Measurement: IC50 = 576.8 nM (pChEMBL 6.239999771118164)
Descriptors: MW 524, ALogP 5.55, HBA 8, HBD 4, PSA 116.99, QED 0.11
Compound (SMILES): Cc1cc(-c2cnn3c2C(=O)N(c2ccc(Cl)c(Cl)c2)C[C@@H]3C)cc(C)n1
InChIKey: PVWNOBZPFCRILP-ZDUSSCGKSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Negative allosteric modulator activity at human mGluR2 receptor expressed in CHO cell membrane measured by microplate scintillation and luminescence counting based [35S]GTPgammaS binding assay
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 401.3, ALogP 5.09, HBA 4, HBD 0, PSA 51.02, QED 0.6
Compound (SMILES): CNC(=O)C(Cc1cn(-c2ccc(-c3ccc(C#N)cc3)cc2)nn1)NC(=O)C1(c2ccccc2F)CC1
InChIKey: HXMAGTHPIKFVSL-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Binding affinity to GST-tagged PIN1 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 508.56, ALogP 3.45, HBA 6, HBD 2, PSA 112.7, QED 0.38
Compound (SMILES): O=C(O)CC(NC(=O)CCc1ccccc1)c1cccc(Cl)c1
InChIKey: YGZIROOAPCDANN-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human LDH-A incubated for 10 mins in presence of NADPH by fluorescence based reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 331.8, ALogP 3.6, HBA 2, HBD 2, PSA 66.4, QED 0.81
Compound (SMILES): CC(C)NC(=O)c1cc(-c2ccc(NC(=O)Nc3ccc(N4CCN(C)CC4)c(C(F)(F)F)c3)cc2)nc2cccnc12
InChIKey: KPBUUXNMVBXRTI-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS (unknown origin) using myelin basic protein as substrate measured after 40 mins in presence of [gamma-33P]-ATP by scintillation counting method
Measurement: IC50 = 796.7 nM (pChEMBL 6.099999904632568)
Descriptors: MW 591.64, ALogP 5.85, HBA 6, HBD 3, PSA 102.49, QED 0.26
Compound (SMILES): COc1ccc(C(=O)N2CCN(C[C@H]3CC[C@@H](CSC(C)(C)[C@H](NC(=O)C4(F)CC4)C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)CC3)CC2)cc1
InChIKey: RKYJQMJUEDVPPS-GHTJPLQOSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Displacement of JC-9 probe from recombinant VHL/Elongin C/Elogin B (unknown origin) using FAM-DEALA-Hyp-YIPMDDDFQLRSF as substrate assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 863.13, ALogP 5.47, HBA 10, HBD 3, PSA 144.41, QED 0.18
Compound (SMILES): CCn1c(CO)nn(-c2cc3c(C(C)C)cn(-c4ccccc4OC)c(=O)c3cc2F)c1=O
InChIKey: ZNZSNEUZFVAEAW-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: In Vitro Assay: DHODH Enzymatic Assay: The following assay is referred to herein as the DHODH Enzymatic Assay. To detect DHODH enzyme activities, dichloroindophenol (DCIP) is added as the final electron acceptor in the assay. DCIP can accept electrons from the reduced coenzyme Q generated in the assay, or from dihydroorotate (DHO) via FMN by binding presumably to the ubiquinone pocket. DCIP solutions are blue, with an intense absorbance around 600 nm, but becomes colorless upon reduction (J. Biol. Chem. (1986) 261, 11386). The assay buffer contained 50 nM HEPES, pH 7.5, 150 mM NaCl, 0.5 mM EDTA, and 0.1% Triton X-100 in MilliQ water. Substrate consisting of 20 mM DHO, 5 mM CoQ6, and 1 mM DCIP in assay buffer, initiates the reaction. The assay is run in end-point mode by quenching the reaction with the potent DHODH inhibitor brequinar. Absorbance measurements were obtained using the BMG Phera Star plate-reading spectrophotomer. Purified human DHODH was purchased from Proteros (cat. No. PR-0044). Chemicals were purchased from Sigma-Aldrich, Teknova, and Avanti Polar Lipids. Liquid handling was performed using Labcyte Echo and Formulatrix Tempest.
Measurement: IC50 = 0.772 nM (pChEMBL 9.109999656677246)
Descriptors: MW 452.49, ALogP 3.12, HBA 8, HBD 1, PSA 91.28, QED 0.49
Compound (SMILES): CC(=O)O.O=C(NO)c1cccc(CN2C(=O)[C@@H]3CCCN3Cc3ccccc32)c1
InChIKey: LCGDYVQRDHIWIO-FERBBOLQSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human full length HDAC6 using Boc-Lys (Ac)-AMC as substrate incubated for 120 mins by fluorescence analysis
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 351.41, ALogP 2.32, HBA 4, HBD 2, PSA 72.88, QED 0.66
Compound (SMILES): CS(=O)(=O)NC(=O)c1ccc2c(c1)[C@]1(CC[C@H](Oc3ncc(Cl)cc3Cl)CC1)C(=O)N2
InChIKey: AFIPHFYYXHLTMM-NXHRWCDGSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of IP6K1 (unknown origin) using IP6 as substrate incubated for 30 mins in presence of ATP by ADPGlo enzymatic assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 484.36, ALogP 3.29, HBA 6, HBD 2, PSA 114.46, QED 0.69
Compound (SMILES): Cc1cc(-c2cnn3c2C(=O)N(c2ccc(C(F)(F)F)c(Cl)c2)C[C@@H]3C)cc(C)n1
InChIKey: QJWSVCIMAZRUDD-ZDUSSCGKSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Negative allosteric modulator activity at human mGluR2 receptor expressed in CHO cell membrane measured by microplate scintillation and luminescence counting based [35S]GTPgammaS binding assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 434.85, ALogP 5.46, HBA 4, HBD 0, PSA 51.02, QED 0.54
Compound (SMILES): O=S(=O)(c1cccc(N2CCNCC2)c1)n1cccc1-c1cccc(F)c1
InChIKey: SWJLWIJZJNINRM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor extracted from HEK293 cell membrane by microbeta plate reader analysis
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 385.46, ALogP 2.94, HBA 5, HBD 1, PSA 54.34, QED 0.75
Compound (SMILES): CNC(=O)C(Cc1cn(-c2ccc(-c3ccc(C#N)cc3)cc2)nn1)NC(=O)C1(c2ccc(F)cc2)CC1
InChIKey: FQOPUEAWEZCQBF-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Binding affinity to GST-tagged PIN1 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 20320 nM (pChEMBL 4.690000057220459)
Descriptors: MW 508.56, ALogP 3.45, HBA 6, HBD 2, PSA 112.7, QED 0.38
Compound (SMILES): Cc1c(C(=O)O)cc(-c2ccc(Cl)cc2)c2cc[nH]c12
InChIKey: HXZMDXUYYVDPRW-UHFFFAOYSA-N
Target: Aurora kinase A/Targeting protein for Xklp2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9ULW0
Assay: Inhibition of 6-His-tagged human Aurora A (126 to 390 residues) expressed in Escherichia coli BL21 (DE3) cells/N-terminal his-tagged/GB-1 fused human TPX2 (7 to 43 residues) expressed in Escherichia coli protein-protein interaction assessed as dissociation constant of compound binding to aurora A in presence of ATP by competitive fluorescence polarization assay
Measurement: Kd = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 285.73, ALogP 4.49, HBA 1, HBD 2, PSA 53.09, QED 0.73
Compound (SMILES): CCCCNNC(=O)c1ccc(Cn2cc(Nc3cc(-c4cccc(NCC5(C#N)CCOCC5)n4)c(Cl)cn3)cn2)cc1
InChIKey: QTEGSROUXYZYDG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 2 hrs in presence of ATP by FRET assay
Measurement: IC50 = 136.6 nM (pChEMBL 6.869999885559082)
Descriptors: MW 614.15, ALogP 5.55, HBA 10, HBD 4, PSA 141.81, QED 0.11
Compound (SMILES): CC(C)O[C@H]1[C@H](O)[C@@H](O)c2nc(CCc3cccc(Oc4ccccc4)c3)cn2[C@@H]1C(=O)O
InChIKey: SZRSJGCHFTYPPL-WBADGQHESA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of HPSE1 (unknown origin)
Measurement: IC50 = 621 nM (pChEMBL 6.210000038146973)
Descriptors: MW 452.51, ALogP 3.29, HBA 7, HBD 3, PSA 114.04, QED 0.48
Compound (SMILES): CC(O)[C@H](NC(=O)N[C@@H](CC(N)=O)C1NC([C@@H](N)CO)=NO1)C(=O)O
InChIKey: SJDIEPUWHJRKMW-VWPSWKTISA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction by HTRF assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 362.34, ALogP -4.06, HBA 9, HBD 8, PSA 221.62, QED 0.2