lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(NC(=O)NCCNS(=O)(=O)c2ccc(-c3ccccc3OCc3ccccc3)s2)c1
InChIKey: NQNOEGVEVNGKSV-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to full length human MCL1 expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant preincubated for 30 mins followed by 5-FAM-QEDIIIINIARHLAQVGDSMD-RSIPPG tracer addition and measured after 20 mins by fluorescence polarization assay
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 537.66, ALogP 5.1, HBA 6, HBD 3, PSA 105.76, QED 0.23
Compound (SMILES): CN1CCN(c2cccc(C(C#N)c3cc4c(cn3)CN(S(=O)(=O)c3ccc(-c5ncco5)cc3)C4)c2)CC1
InChIKey: SDIALZSNXHFCHT-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 540.65, ALogP 3.85, HBA 8, HBD 0, PSA 106.57, QED 0.36
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4ccc5ncc(N6CCOCC6)nc5c4)n3)nc2)CC1
InChIKey: YTCKPXNWYCASJQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) by TR-FRET analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 615.67, ALogP 3.89, HBA 11, HBD 1, PSA 138.8, QED 0.35
Compound (SMILES): CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H](C(F)(F)F)C[C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O
InChIKey: XQTPLFBEESJXJI-ZUWCUPBKSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-Cov-2 MPro assessed as inhibition constant by FRET assay
Measurement: Ki = 4.46 nM (pChEMBL 8.350000381469727)
Descriptors: MW 527.47, ALogP 1.39, HBA 5, HBD 3, PSA 131.4, QED 0.45
Compound (SMILES): COCC(C)(C)Nc1ccc(C(=O)Nc2cccc(N3CCO[C@H](C)C3)n2)c(N2CCC3(CC2)CC3)n1
InChIKey: GTDGAVMZAKDILP-HXUWFJFHSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 636.3 nM (pChEMBL 6.199999809265137)
Descriptors: MW 508.67, ALogP 4.17, HBA 8, HBD 2, PSA 91.85, QED 0.55
Compound (SMILES): Cl.O=C(CCc1ccco1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: KUOBSOJCPUJLSG-NCFDXLCNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]diprenorphine from mouse KOR expressed in CHO cells assessed as dissociation constant incubated for 1.5 hrs by radioligand binding assay
Measurement: Kd = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 464.56, ALogP 2.67, HBA 6, HBD 3, PSA 95.17, QED 0.61
Compound (SMILES): Cc1cc(NC(=O)c2ccc(S(=O)(=O)C3CNC3)cc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)n1
InChIKey: LKHOUJQGFABPOM-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 560.67, ALogP 3.4, HBA 8, HBD 2, PSA 107.53, QED 0.55
Compound (SMILES): CCOc1cncc(-c2ccc(NC(=O)C(C)(C)c3ccnc(NS(=O)(=O)C4(C)CC4)n3)cc2)n1
InChIKey: OLDAJXGQUYLYGF-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 496.59, ALogP 3.54, HBA 8, HBD 2, PSA 136.06, QED 0.46
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3cc(NC(=O)Nc4cc(C(C)(C)C)on4)ccc32)c(C)c1NC(=O)CCN1CCN(C)CC1
InChIKey: JUWAJWLBEWZKJI-JWGURIENSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) incubated for 30 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 588.71, ALogP 4.63, HBA 7, HBD 5, PSA 147.63, QED 0.25
Compound (SMILES): O=C(C(O)c1cccc2ncccc12)N1CC2=C(C1)CN(S(=O)(=O)c1cnc3c(c1)OCCO3)C2
InChIKey: SMTNYZAYBIHAIO-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 494.53, ALogP 1.28, HBA 8, HBD 1, PSA 122.16, QED 0.54
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)C2CCCC2)c1)c1cccnc1N1CCC2(CC1)CC(F)(F)C2
InChIKey: FZBBXGWADFSJJD-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 734 nM (pChEMBL 6.130000114440918)
Descriptors: MW 489.59, ALogP 5.07, HBA 5, HBD 1, PSA 79.37, QED 0.63
Compound (SMILES): CCCN(Cc1ccccc1)Cc1ccc(NC(=O)Cc2ccc(C#N)cc2)cc1
InChIKey: XJWUSQWMYOPKCW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at APC-labeled RORgammat LBD (unknown origin) incubated for 1 hr in presence of europium labeled co-activator SRC1 by dual FRET assay
Measurement: EC50 = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 397.52, ALogP 5.15, HBA 3, HBD 1, PSA 56.13, QED 0.54
Compound (SMILES): COc1ccc(OCCN2CCCC[C@H]2C)cc1.Cl
InChIKey: FCAHELGPUURFTR-BTQNPOSSSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membranes measured after 120 mins by scintillation counting method
Measurement: Ki = 35.9 nM (pChEMBL 7.449999809265137)
Descriptors: MW 249.35, ALogP 2.95, HBA 3, HBD 0, PSA 21.7, QED 0.8
Compound (SMILES): Cc1ccc(NC(=O)c2ccncc2N2CCC3(CC2)CC3)cc1S(=O)(=O)N1CCCC(F)(F)C1
InChIKey: HLDMJTSXNNNMOH-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 606 nM (pChEMBL 6.21999979019165)
Descriptors: MW 504.6, ALogP 4.44, HBA 5, HBD 1, PSA 82.61, QED 0.65
Compound (SMILES): O=C(CCC1CCN(Cc2ccccc2)CC1)c1ccc(N2CCN(CCCCc3c[nH]c4ccc(Cl)cc34)CC2)cc1
InChIKey: ULZXHDQJXNLMQA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of AChE in mouse cortical homogenate using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 3.52 nM (pChEMBL 8.449999809265137)
Descriptors: MW 597.25, ALogP 7.84, HBA 4, HBD 1, PSA 42.58, QED 0.13
Compound (SMILES): C=CC(=O)N1CCN(CCn2nc(-c3cc(OC)cc(OC)c3)c3c(N)ncnc32)CC1
InChIKey: UKSRLPIFMWELTO-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 (459 to 765 residues) expressed in Escherichia coli BL21 (DE3) by HTRF assay
Measurement: IC50 = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 437.5, ALogP 1.42, HBA 9, HBD 1, PSA 111.63, QED 0.55
Compound (SMILES): Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5[C@@H]6CC[C@H]5C[C@H](F)C6)cc4C(F)(F)F)C3=O)c2)COC1
InChIKey: SRMFXPYVMYPMNG-MUSUJDOFSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 569.6, ALogP 4.97, HBA 6, HBD 0, PSA 63.49, QED 0.39
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(-c3ccc(C(=O)O)cc3)cc2F)N1CC(C)(C)F
InChIKey: XKYAKCQZMYWSSE-CHAGWJKLSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of Fluormone ES2 from full length human ERalpha incubated for 60 min by fluorescent polarization assay
Measurement: IC50 = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 492.54, ALogP 6.9, HBA 2, HBD 2, PSA 56.33, QED 0.32
Compound (SMILES): Cc1ccc2sc(-c3ccc(CN4CCC(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)cc3)nc2c1
InChIKey: XVKQWHLQMJBGOS-UHFFFAOYSA-N
Target: DNA-binding protein Ikaros (SINGLE PROTEIN), Homo sapiens
UniProt: Q13422
Assay: Induction of IKZF1 degradation in human GripTite 293 MSR cells assessed as reduction in IKZF1 level measured by PathHunter assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 564.71, ALogP 5.41, HBA 6, HBD 1, PSA 82.61, QED 0.33
Compound (SMILES): Cc1cc(Nc2nc3c(c(=O)n(Cc4cc5c(Cl)cccc5[nH]4)c(=O)n3C)n2C)nc(CCC(=O)O)n1
InChIKey: ILEKCBRCJDWEIR-UHFFFAOYSA-N
Target: Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P13995
Assay: Inhibition of C-terminal His-tagged human MTHFD2 (36 to 350 residues) expressed in insect cells using tetrahydrofolate as substrate preincubated for 10 min in presence of NAD+ followed by addition of substrate and further incubated for 10 mins
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 522.95, ALogP 2.48, HBA 10, HBD 3, PSA 152.72, QED 0.29
Compound (SMILES): CCOc1cncc(-c2cc(OC)c(NC(=O)C(C)(C)c3ccnc(NS(=O)(=O)C4CC4)n3)cc2F)n1
InChIKey: BYLMPQBSFDKTJP-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 530.58, ALogP 3.3, HBA 9, HBD 2, PSA 145.29, QED 0.4
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)COc4c(OC)cccc4C(C)C)CC3)nc(N)c2cc1OC.Cl.Cl
InChIKey: XZGSTPYGKYGQLD-UHFFFAOYSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: FPR3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 495.58, ALogP 3.09, HBA 9, HBD 1, PSA 112.27, QED 0.5
Compound (SMILES): Cc1cc(-c2cc(F)c(Nc3ccnc(Nc4ccc(C#N)cc4)n3)c(F)c2)cc(C)n1
InChIKey: PTALAWXWMWZXTA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild-type HIV1 p66/p51 reverse transcriptase assessed as inhibition of [3H]dGTP incorporation using poly (rA) as templates incubated for 40 mins by spectrofluorometer
Measurement: IC50 = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 428.45, ALogP 5.79, HBA 6, HBD 2, PSA 86.52, QED 0.42
Compound (SMILES): C[C@H]1CC[C@H](Cn2c(N3CCOC[C@H]3c3ccccc3)nc3nc(-c4noc(=O)[nH]4)nc(-c4ccccc4)c32)CC1
InChIKey: GVEIZUGDSOLIAE-HFMPRLQTSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: FRET Assay: An HDM2 FRET assay was developed to assess the compounds' inhibitory activity towards binding of p53 protein. A truncated version of HDM2 with residues 17 to 125 (containing p53 binding surface, Science (1994) 265, 346-355), with N-terminal His and Thioredoxin tag was generated in pET32a expression vector and expressed in E. coli strain BL21(DE3)Rosetta. Protein was purified using Ni-affinity chromatography, followed by size exclusion chromatography using Superdex 75 26/60 column. To assess inhibition of p53 binding to HDM2, a FITC labeled 8-mer peptide (sequence: Ac-Phe-Arg-Dpr-Ac6c-(6-Br)Trp-Glu-Glu-Leu-NH2; Anal Biochem. 2004 Aug. 1; 331(1):138-46) with strong affinity towards p53 binding pocket of HDM2 was used. The HDM2 assay buffer contained 1× Phosphate Buffered Saline (Invitrogen, Cat#14190), 0.01% BSA (Jackson ImmunoResearch, Cat#001-000-162), 0.01% Tween-20. In the 1× assay buffer recombinant HDM2 protein, peptide and Lumi4-Tb Cryptate-conjugate mouse anti-6×His antibody (cisbio, Cat# Tb61HISTLB) were added and transferred to ProxiPlate PLUS (PerkinElmer, Cat#6008269), containing compounds so that final DMSO concentration is 0.1%. Final concentrations of reagents in the assay wells are 0.5 nM HDM2, 0.25 nM anti HIS (Tb label) antibody and 3 nM peptide. After two hour incubation at room temperature in a humidified chamber plates were read on EnVision plate reader with the following settings: excitation: UV, 340 nM, two emission filters: 520 nm and 495 nm respectively. Ratio of em520/em495 was used to calculate % inhibition and to obtain IC50 with 4-parameter logistic equation.
Measurement: IC50 = 10.11 nM (pChEMBL 8)
Descriptors: MW 551.65, ALogP 5.24, HBA 9, HBD 1, PSA 114.96, QED 0.3
Compound (SMILES): O=S(=O)(Nc1ccc(OCc2ccccc2)cc1)c1cc(Cl)ccc1Cl
InChIKey: BIVMEKUFDYCDEQ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity against human androgen receptor expressed in human LNCap cells trasfected with ARR2PB-eGFP cells incubated for 3 days by fluorescence based AR transcription assay
Measurement: IC50 = 3370 nM (pChEMBL 5.46999979019165)
Descriptors: MW 408.31, ALogP 5.37, HBA 3, HBD 1, PSA 55.4, QED 0.6
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(Cc5cc(F)cc(F)c5)CC4)ccc3C2=O)C(=O)N1
InChIKey: UFOOEGKFLBPCDV-UHFFFAOYSA-N
Target: DNA-binding protein Ikaros (SINGLE PROTEIN), Homo sapiens
UniProt: Q13422
Assay: Induction of IKZF1 degradation in human GripTite 293 MSR cells assessed as reduction in IKZF1 level measured by PathHunter assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 453.49, ALogP 3.11, HBA 4, HBD 1, PSA 69.72, QED 0.72
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: UICVQJGBBAMKDX-YKJXLCRQSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human melanocortin receptor 1 expressed in human T-Rex-293 cells assessed as stimulation of intracellular cAMP accumulation incubated for 45 mins by LANCE cAMP assay
Measurement: EC50 = 3.631 nM (pChEMBL 8.4399995803833)
Descriptors: MW 1873.26
Compound (SMILES): COc1ccc(-c2cc3cc(F)ccc3[nH]2)cc1NS(=O)(=O)NC(=O)OCC(C)C
InChIKey: ARUYGOIPZUSFBZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of wild type rabbit N-terminal His-tagged ALOX15 expressed in Escherichia coli using linoleic acid as substrate by spectrophotometric assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 435.48, ALogP 4.02, HBA 5, HBD 3, PSA 109.52, QED 0.52
Compound (SMILES): O=C(Nc1ccnc(OCCC(F)(F)F)n1)c1ccc(S(=O)(=O)NCCO)cc1N1CCC2(CC1)CC2
InChIKey: MUQIUFYFVRUYDE-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 543.57, ALogP 2.71, HBA 8, HBD 3, PSA 133.75, QED 0.42
Compound (SMILES): CCCCCCCNc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1
InChIKey: WJERRUOGLWEBPY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Binding affinity to full length PLK1 (367 to 603 residues) (unknown origin) using MAGPMQS[pT]PLNGAKK tracer peptide as substrate by fluorescence polarization binding assay
Measurement: IC50 = 87400 nM (pChEMBL 4.059999942779541)
Descriptors: MW 354.45, ALogP 5.02, HBA 3, HBD 3, PSA 78.43, QED 0.52
Compound (SMILES): O=C1CN(C(=O)[C@H]2C[C@H](c3c(-c4ccc(F)cc4)[nH]c4c(F)cc(F)cc43)C2)CCN1
InChIKey: OWWQLVSMSLCXDH-HDJSIYSDSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 427.43, ALogP 3.7, HBA 2, HBD 2, PSA 65.2, QED 0.67
Compound (SMILES): Cc1nc(OCc2cncs2)c2c(-c3ccnc(N)c3)c[nH]c2n1
InChIKey: UBGUCDLLEIGHHP-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) assessed as accumulation of ADP by ADP hunter plus assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 338.4, ALogP 2.95, HBA 7, HBD 2, PSA 102.6, QED 0.59
Compound (SMILES): CN(C)C(=O)c1cn(CC2(O)CCN(C(=O)[C@@H]3C[C@@H]3c3ccccc3)CC23CCCC3)c(=O)cc1-c1ccccc1
InChIKey: VYFZCYUMYGWCPN-KDZLRESVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 553.7, ALogP 4.54, HBA 5, HBD 1, PSA 82.85, QED 0.49
Compound (SMILES): Cc1cnc(C(=O)Nc2cccc([C@H](C)Sc3nncn3C)c2)cc1C
InChIKey: DFNLAWQLPPHMHZ-AWEZNQCLSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 30 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: Kd = 1001 nM (pChEMBL 6)
Descriptors: MW 367.48, ALogP 3.93, HBA 6, HBD 1, PSA 72.7, QED 0.69
Compound (SMILES): CS(=O)(=O)c1cn(CC2(O)CCN(C(=O)N3CCNC[C@H]3c3ccccc3)CC23CCCC3)c(=O)cc1-c1ccccc1
InChIKey: YENLVIKFBSZBNB-YCIOTGQKSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 604.77, ALogP 3.68, HBA 7, HBD 2, PSA 111.95, QED 0.46
Compound (SMILES): CN(C)C(=O)c1cn(CC2(O)CCN(C(=O)C3CC(C(F)(F)F)C3)CC23CCCC3)c(=O)cc1-c1ccccc1
InChIKey: WLKOJJVQWRLGIV-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: USP19 Activity Assay: USP19 activity was monitored in a fluorescence polarisation (FP) homogeneous assay using the isopeptide Ubiquitin-Lys-TAMRA substrate (either AUB-101, Almac Sciences Scotland Limited, or U-558, Boston Biochem, both of which gave identical results). Full-length USP19 was purchased from Boston Biochem (E-576). Unless otherwise stated, all other reagents were purchased from Sigma. Enzymatic reactions were conducted in black flat bottom polystyrene 384-well plates (Nunc) and 30 μL total volume. USP19 (2.5 nM, 10 μL) was incubated in assay buffer (50 mM HEPES (pH 7.4), 150 mM NaCl, 5 mM DTT, 0.05% BSA (w/v), 0.05% CHAPS) in the presence or absence of inhibitor (10 μL). Inhibitors were stored as 10 mM DMSO stocks in an inert environment (low humidity, dark, low oxygen, room temperature) using the Storage Pod System and serial dilutions were prepared in buffer just prior to the assay (from 200 μM to 2 pM, 8-18 data point curve). Following incubation at RT for 30 min, the enzymatic reactions were initiated by dispensing the Ub substrate (500 nM, 10 μL). FP was measured every 15 min over a period of 90 min (within the linear range of the assay) using a Synergy 4 plate reader (BioTek) exciting at 530 nm and measuring the amount of parallel and perpendicular light at 575 nm. The FP signal was subsequently normalised to the no compound control. Data were plotted and fitted, and the concentrations resulting in 50% inhibition (IC50) were calculated using the non-linear regression curve fitting model using GraphPad (Prism).
Measurement: IC50 = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 559.63, ALogP 4.33, HBA 5, HBD 1, PSA 82.85, QED 0.59
Compound (SMILES): CCNC(=O)Oc1ccc2c(c1)[C@]1(C)CCOC1O2
InChIKey: ZEZHVLKHFYAVTB-PYMCNQPYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 263.29, ALogP 2.19, HBA 4, HBD 1, PSA 56.79, QED 0.89
Compound (SMILES): O=S(=O)(NCCNc1nccc(-c2c(-c3ccccc3)nc3sccn23)n1)c1ccc(F)cc1
InChIKey: SBUZNMQCWNZGOV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human wild type BRAF using myelin basic protein as substrate in presence of [gamma-33P]ATP incubated for 40 mins by scintillation counting method
Measurement: IC50 = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 494.58, ALogP 4.05, HBA 8, HBD 2, PSA 101.28, QED 0.32
Compound (SMILES): O=S(=O)(Cc1ccccc1)Nc1ccc(OCc2ccccc2)cc1
InChIKey: DMPOHKQMSSUREW-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity against human androgen receptor expressed in human LNCap cells trasfected with ARR2PB-eGFP cells incubated for 3 days by fluorescence based AR transcription assay
Measurement: IC50 = 5730 nM (pChEMBL 5.239999771118164)
Descriptors: MW 353.44, ALogP 4.21, HBA 3, HBD 1, PSA 55.4, QED 0.69
Compound (SMILES): C[C@H](CC(F)(F)F)C(=O)N1CCC(O)(Cn2cnc3c(cnn3C)c2=O)C2(CCCC2)C1
InChIKey: RVNNHARNCAZDIT-QMRFKDRMSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 455.48, ALogP 2.24, HBA 7, HBD 1, PSA 93.25, QED 0.76
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](Cc2ccc(OCC(=O)O)cc2)NC(=O)c2ccccn2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: VZIZKCKEEWABNX-URORMMCBSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 658.63, ALogP 3.02, HBA 8, HBD 4, PSA 173.02, QED 0.19
Compound (SMILES): COc1cc(NC(=O)NCCCn2cncc2C)ccc1OCCN1CCN(C)CC1
InChIKey: WYARPQNYBCLWKC-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human recombinant glutaminyl cyclase using H-Gln-AMC hydrobromide as substrate measured after 15 mins by fluorimetry
Measurement: IC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 430.55, ALogP 2.04, HBA 7, HBD 2, PSA 83.89, QED 0.56
Compound (SMILES): CCc1cc(N2CCN(C)CC2)c2ccc(OCc3cncc(-n4ccc5c(N)ncnc54)c3)cc2n1
InChIKey: HEAPQFSBWVZEPA-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 494.6, ALogP 3.84, HBA 9, HBD 1, PSA 98.22, QED 0.38
Compound (SMILES): FC(F)(F)c1ccc(-c2nc(NCc3ccccn3)c3ccccc3n2)cc1
InChIKey: RFJLUIULEWIQDP-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of PI5P4Kalpha (unknown origin) by ADP-Glo assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 380.37, ALogP 5.32, HBA 4, HBD 1, PSA 50.7, QED 0.52
Compound (SMILES): Cc1cn([C@H]2C[C@@H](n3cc(COc4ccc(S(N)(=O)=O)cc4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: PKERXAQSXFSAIU-BRWVUGGUSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydration assay
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 478.49, ALogP -0.82, HBA 11, HBD 3, PSA 184.42, QED 0.39
Compound (SMILES): CN1CCN(c2cccc(C(O)C(=O)N3CC4=C(C3)CN(S(=O)(=O)c3ccc5nccnc5c3)C4)c2)CC1
InChIKey: GELMKCOGEWFOBZ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 534.64, ALogP 1.26, HBA 8, HBD 1, PSA 110.18, QED 0.49
Compound (SMILES): N#Cc1ccc(Nc2nccc(Nc3c(F)cc(-c4ccoc4)cc3F)n2)cc1
InChIKey: GOEUSGKRJVAHGA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild-type HIV1 p66/p51 reverse transcriptase assessed as inhibition of [3H]dGTP incorporation using poly (rA) as templates incubated for 40 mins by spectrofluorometer
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 389.37, ALogP 5.37, HBA 6, HBD 2, PSA 86.77, QED 0.48
Compound (SMILES): Cc1ccc(-c2nc(N)nc3c2ncc(=O)n3CCN2CCN(c3cccc(OC(F)(F)F)c3)CC2)o1
InChIKey: KIDMRUNJKGBUKP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human A2aR expressed in HEK293 cells assessed as reduction in cAMP production incubated for 60 mins by ultra LANCE cAMP detection assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 515.5, ALogP 3.06, HBA 10, HBD 1, PSA 115.54, QED 0.41
Compound (SMILES): CCC(=O)N(c1ccc(Cl)c(Cl)c1)C1CCN(C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2cc(C)c(O)c(C)c2)CC1
InChIKey: AXIMWGIJSAJOAU-VDYROPKHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from rat mu opioid receptor expressed in mouse HN9.10 cells by radioligand binding assay
Measurement: IC50 = 22.91 nM (pChEMBL 7.639999866485596)
Descriptors: MW 816.8, ALogP 6.44, HBA 6, HBD 3, PSA 136.28, QED 0.16
Compound (SMILES): CC1(O)CC(NC(=O)C2CC(Cc3c(-c4ccc(F)cc4)[nH]c4c(F)cc(F)cc34)C2)C1
InChIKey: LZECOHJYFDWYCE-UHFFFAOYSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 442.48, ALogP 4.85, HBA 2, HBD 3, PSA 65.12, QED 0.53
Compound (SMILES): CCc1cc(N(C)C2CC2)c2ccc(OCc3cncc(-n4cc(-c5ccn(C)n5)c5c(N)ncnc54)c3)cc2n1
InChIKey: INMAGOPYSSXERG-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3-mediated m6A methylation in human MOLM-13 cells assessed as reduction in mRNA level measured after 24 hrs by LC-MS/MS analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 545.65, ALogP 5.09, HBA 10, HBD 1, PSA 112.8, QED 0.28
Compound (SMILES): COc1c2c(cc(C(=O)NCc3ccccc3)c1-c1ccc(N(C)C)cc1)OCO2
InChIKey: FBVNXMFHIFAREF-UHFFFAOYSA-N
Target: RISC-loading complex subunit TARBP2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15633
Assay: Binding affinity to CM5 sensor chip immobilized recombinant full-length TRBP (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 17970 nM (pChEMBL 4.75)
Descriptors: MW 404.47, ALogP 4.09, HBA 5, HBD 1, PSA 60.03, QED 0.67
Compound (SMILES): COCCNC(=O)[C@H]1C[C@@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: ZZSRVFIVWJEPDG-OKILXGFUSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 402.42, ALogP 4.51, HBA 2, HBD 2, PSA 54.12, QED 0.6
Compound (SMILES): Cc1cc(C(=O)Nc2cccc([C@H](C)Sc3nncn3C)c2)ncc1Cl
InChIKey: BQBNNWRZUBCTKL-LBPRGKRZSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 30 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 387.9, ALogP 4.28, HBA 6, HBD 1, PSA 72.7, QED 0.66
Compound (SMILES): O=C(CCC1CCC1)N1CCC(O)(Cn2cc(Br)c(-c3ccccc3F)cc2=O)CC1
InChIKey: JWWNNGHKSOSHMT-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 491.4, ALogP 4.35, HBA 4, HBD 1, PSA 62.54, QED 0.65
Compound (SMILES): CO[C@H]1C[C@H]2C(=C[C@@H]1OC(=O)c1ccccc1C)[C@H]1CN2Cc2cc3c(cc21)OCO3
InChIKey: YLZVPLAICPKHDI-CIEVZJJWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 419.48, ALogP 3.58, HBA 6, HBD 0, PSA 57.23, QED 0.56
Compound (SMILES): CN(CC1(CO)CCOCC1)C(=O)[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: ODRNQZBVDXEQFI-IYARVYRRSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 486.53, ALogP 4.99, HBA 3, HBD 2, PSA 65.56, QED 0.52
Compound (SMILES): NC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N[C@H]3CC[C@@H](N)CC3)n2)cc1
InChIKey: ASLOBMSYWWVZKE-TXEJJXNPSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST tagged human recombinant wild type FLT-3 (564-993 residues) expressed in baculovirus infected Sf21 insect cells using TK peptide as substrate incubated for 1 hrs by HTRF KinEASE TK assay
Measurement: IC50 = 3.89 nM (pChEMBL 8.40999984741211)
Descriptors: MW 394.4, ALogP 3.02, HBA 6, HBD 4, PSA 118.95, QED 0.62
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)nc(C2CCC(F)(F)CC2)c1
InChIKey: XCWDDROJPLXKEW-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 562.68, ALogP 5.05, HBA 6, HBD 3, PSA 111.63, QED 0.42
Compound (SMILES): O=C1NCCCOc2ccc3[nH]nc(c3c2)-c2cc(cc(N3CCC4(COC4)C3)c2)CO1
InChIKey: UJFAWAPCPLQEPX-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human LRRK2 using LRRKtide peptide and ATP as substrates incubated for 1 hrs by ADP-glo luminescent assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 434.5, ALogP 3.47, HBA 6, HBD 2, PSA 88.71, QED 0.61
Compound (SMILES): C[C@@H]1CN(c2cccc(NC(=O)c3ccc(NC(CO)(CO)CO)nc3N3CCC4(CC3)CC4)n2)CCO1
InChIKey: CTQVWYPIPCAWQW-LJQANCHMSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 526.64, ALogP 1.46, HBA 10, HBD 5, PSA 143.31, QED 0.33
Compound (SMILES): CCOc1cncc(-c2ccc(NC(=O)C(C)(C)c3ccnc(NS(=O)(=O)C4CC4)n3)cc2)c1
InChIKey: WZRHLVOBAQDKIU-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 481.58, ALogP 3.76, HBA 7, HBD 2, PSA 123.17, QED 0.48
Compound (SMILES): Cc1cc(C2CC2)ccc1C12CC1CN(C(=O)[C@H]1C[C@]3(COC(=O)N3)C1)C2
InChIKey: CFOOPFANNKTCHK-DGUYDKLCSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MGL expressed in human HeLa cells assessed as amount of cleaved glycerol measured after 1 hrs by flow through assay
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 366.46, ALogP 2.86, HBA 3, HBD 1, PSA 58.64, QED 0.89
Compound (SMILES): CC1=C(C(=O)Nc2ccc(O)cc2)C(c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIKey: YMWGDIMDTWLJRZ-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using galactose as substrate incubated for 1 hrs in the presence of ATP by Kinase-Glo reagent based luminescence assay
Measurement: IC50 = 3850 nM (pChEMBL 5.420000076293945)
Descriptors: MW 473.92, ALogP 5.21, HBA 7, HBD 4, PSA 111.78, QED 0.3
Compound (SMILES): Clc1cc2cnc(Nc3cnn(C4CC4)c3Cl)nc2cc1C1CCN(C2COC2)CC1
InChIKey: OPPFIBBBZVPOMK-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant N-terminal GST-fused LRRK2 G2109S mutant (970 to 2527 residues) (unknown origin) preincubated with enzyme for 15 mins followed by fluorescein-labeled LRRKtide peptide substrate and ATP addition for 90 mins by TR-FRET assay
Measurement: IC50 < 0.6 nM (pChEMBL 9.222000122070312)
Descriptors: MW 459.38, ALogP 4.79, HBA 7, HBD 1, PSA 68.1, QED 0.59
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: XRXZBIMQUOJCST-NJSLBKSFSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 441.45, ALogP 4.22, HBA 2, HBD 2, PSA 79.19, QED 0.64
Compound (SMILES): Cn1cc([C@H](Nc2cc(-c3ccc4ccn(C)c4c3)c3nccnc3c2)c2nccn2C)cn1
InChIKey: RTXPRXHGHVQUIA-DEOSSOPVSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of recombinant His-tagged human PFKFB3 using fructose-6-phospahte as substrate preincubated for 20 mins followed by substrate addition and measured after 90 mins by ADP-Glo assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 448.53, ALogP 4.46, HBA 8, HBD 1, PSA 78.38, QED 0.42
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CN(C(=O)CCN1CCOCC1)CCC3
InChIKey: PAFPVIVRAUAKGL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 phosphorylation in VEGF-induced HUVEC cells pretreated measured after overnight incubation by immunoblotting analysis
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 357.45, ALogP 2.17, HBA 4, HBD 1, PSA 57.8, QED 0.91
Compound (SMILES): O=C(Cc1ccnc(NS(=O)(=O)C2CC2)n1)Nc1ccc(-c2cncc(OCC(F)(F)F)c2)cc1
InChIKey: YFDBGTZIZCXZAR-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 507.49, ALogP 3.57, HBA 7, HBD 2, PSA 123.17, QED 0.45
Compound (SMILES): CCCNC(=O)Nc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
InChIKey: WWLPKBBAWLOBCT-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 401.2, ALogP 2.75, HBA 6, HBD 4, PSA 124.67, QED 0.26
Compound (SMILES): Cc1cc2nc(-c3nonc3N)n(CC(=O)Nc3ccc4ncccc4c3)c2cc1C
InChIKey: XJEHJIGKNTYEBZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 11250 nM (pChEMBL 4.949999809265137)
Descriptors: MW 413.44, ALogP 3.47, HBA 8, HBD 2, PSA 124.75, QED 0.46
Compound (SMILES): Cc1ncc(C(=O)N2CC3=C(C2)CN(S(=O)(=O)c2ccc4c(c2)OCCO4)C3)s1
InChIKey: BTCQQIFGMHZATC-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 433.51, ALogP 1.68, HBA 7, HBD 0, PSA 89.04, QED 0.68
Compound (SMILES): CCCCNc1nc(N)nc2ccc(Cc3ccc(COC)cc3)nc12
InChIKey: DYPCOKZNBYTPSF-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells incubated for 6 to 16 hrs by SEAP reporter gene assay
Measurement: EC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 351.45, ALogP 3.56, HBA 6, HBD 2, PSA 85.95, QED 0.6
Compound (SMILES): C[C@H](O)[C@H]1NC(=O)[C@@H]2NC(=O)[C@@H](NC(=O)CN)CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(O)O)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)c(I)c1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@H](CC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)Cc1ccc(O)cc1)CSCS2
InChIKey: UPLKJPLAVVLRRJ-JTFWLEIXSA-N
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9GZZ6
Assay: Inhibition of human alpha9alpha10 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response by two-electrode voltage-clamp method
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 1861.92
Compound (SMILES): CC1(C)CC[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4c(P(C)(C)=O)c(C#N)ccc34)n2)CN1
InChIKey: JDJOUBVVSQDIRC-AWEZNQCLSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E1 (unknown origin) using 5-FAM-labeled peptide as substrate in presence of ATP by mobility shift assay
Measurement: IC50 = 5524 nM (pChEMBL 5.260000228881836)
Descriptors: MW 490.47, ALogP 4.71, HBA 6, HBD 3, PSA 106.49, QED 0.46
Compound (SMILES): CC1=C(C(=O)NC(=N)SC(=N)c2ccccc2)C(c2nn(C)cc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIKey: GQKNXNJWQAGRAC-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of GALK (unknown origin) incubated for 1 hr and measured by qHTS assay
Measurement: IC50 = 3658.8 nM (pChEMBL 5.440000057220459)
Descriptors: MW 548.03, ALogP 4.41, HBA 11, HBD 5, PSA 157.07, QED 0.19
Compound (SMILES): CC(NC(=O)c1cc(-c2ccccc2)n[nH]1)c1ccc(C(=O)N[C@@H](CCC2CCCCC2)C(=O)N[C@@H]2CCCN(S(C)(=O)=O)C2)cc1
InChIKey: GQTSZCILMYLHHC-TXJOQVMLSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of DDR1 (unknown origin) expressed in HEK293T cells using NanoBRET NanoGlo substrate incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 662.86, ALogP 4.57, HBA 6, HBD 4, PSA 153.36, QED 0.22
Compound (SMILES): CCCN(Cc1ccc(NC(=O)Cc2ccc(S(=O)(=O)CC)cc2)cc1)CC1CCOCC1
InChIKey: LCAXGDDSLVDMAT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at APC-labeled RORgammat LBD (unknown origin) incubated for 1 hr in presence of europium labeled co-activator SRC1 by dual FRET assay
Measurement: EC50 = 86.2 nM (pChEMBL 7.059999942779541)
Descriptors: MW 472.65, ALogP 4.3, HBA 5, HBD 1, PSA 75.71, QED 0.53
Compound (SMILES): CCc1cc(C)cc(Oc2nccc(-c3c(-c4ccc(C(F)(F)F)cc4)ncn3[C@H]3CCN(CCN(C)C)C3)n2)c1
InChIKey: AOSGLSOVCNXWOU-VWLOTQADSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 D1 (unknown origin) by competitive fluorescence anisotropy assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 564.66, ALogP 6.5, HBA 7, HBD 0, PSA 59.31, QED 0.23
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1Br)c1cnn2ccc(N[C@@H]3CCCNC3)nc12
InChIKey: VZFUYGMPZLYIRM-OAHLLOKOSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 1 hr in presence of ATP by ELISA
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 500.4, ALogP 2.74, HBA 8, HBD 3, PSA 95.82, QED 0.5
Compound (SMILES): Cc1ccc(/N=N/c2ccc(OCCc3ccc(OC(C)(C)C(=O)O)cc3)c(Cl)c2)cc1
InChIKey: OAJFKSYANAAIQN-BYYHNAKLSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at Gal4-fused human PPARdelta LBD transfected in HEK293T cells assessed as transcriptional activation incubated for 14 to 16 hrs by dual-Glo luciferase assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 452.94, ALogP 6.93, HBA 5, HBD 1, PSA 80.48, QED 0.36
Compound (SMILES): Cc1cc(C(=O)Nc2cccc(C3([C@@H](F)c4nncn4C)COC3)c2)nc(C2CC2)n1
InChIKey: WNJRXJMUOUTORY-SFHVURJKSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 422.46, ALogP 3.02, HBA 7, HBD 1, PSA 94.82, QED 0.66
Compound (SMILES): N#CCN1CCC(n2cnc3cnc4cc(F)c(-c5ccc(Oc6ccccn6)cc5Cl)cc4c32)CC1
InChIKey: IHBGHGSDVWWJRO-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of full-length human MEK1 by TR-FRET assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 512.98, ALogP 6.39, HBA 7, HBD 0, PSA 79.86, QED 0.25
Compound (SMILES): CN(CCOc1ccc(C(=O)NO)cc1)c1nc(N)n2nc(-c3ccco3)nc2n1
InChIKey: RQNYNPQSFZHGLT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) assessed as release of 7-amino-4-methylcoumarin incubated in room temperature for 15 min measured by Spectra max microtitre plate reader
Measurement: IC50 = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 410.39, ALogP 1, HBA 11, HBD 3, PSA 156.93, QED 0.3
Compound (SMILES): Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(N5CCC(C(F)F)C5)cc4C(F)(F)F)C3=O)c2)COC1
InChIKey: CAJQJBRBNDGYMZ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 547.53, ALogP 4.6, HBA 6, HBD 0, PSA 63.49, QED 0.42
Compound (SMILES): CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc3c(c2)C(=O)CC(c2c(C)noc2C)O3)cc1
InChIKey: RLPFQWWHWNRIIA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY from APC-labelled RORgammat LBD (unknown origin) incubated for 1 hrs by binding assay
Measurement: IC50 = 458 nM (pChEMBL 6.340000152587891)
Descriptors: MW 482.6, ALogP 5.41, HBA 6, HBD 0, PSA 89.71, QED 0.45
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(NC(=O)c2cc(C(C)(C)O)c(Cl)cn2)c1
InChIKey: LNIFTQDOKIOECZ-CYBMUJFWSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 413.91, ALogP 3.69, HBA 6, HBD 2, PSA 92.93, QED 0.64
Compound (SMILES): CC(C)Oc1cc(NC(=O)N2CCCc3ccc(C=O)nc32)ncc1C#Cc1cccnc1
InChIKey: WPNSSLIORWWCLI-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using Tyr 04 peptide substrate measured after 2 hrs by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.49, ALogP 3.86, HBA 6, HBD 1, PSA 97.31, QED 0.49
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](C)NC(=O)c2cccc(C(F)(F)F)c2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: RSKHNYBZAUEVRS-GKCIPKSASA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 575.51, ALogP 3.96, HBA 5, HBD 3, PSA 113.6, QED 0.37
Compound (SMILES): CCCN(CC(C)N1CCC(Cc2ccccc2)CC1)c1ccccc1
InChIKey: KZKSDKYYZXXXJA-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from MOR in Sprague-Dawley rat brain membranes measured after 90 mins by scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 350.55, ALogP 5.25, HBA 2, HBD 0, PSA 6.48, QED 0.64
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: ISHNGYZLHLMKFR-BNMXETRVSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP receptor expressed in CHO cells assessed as stimulation of calcium mobilization by Fluo-4 AM dye based analysis
Measurement: EC50 = 48.98 nM (pChEMBL 7.309999942779541)
Descriptors: MW 1461.67