lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(C)c1-c1ccc2nc(NC(=O)[C@@H]3C[C@@H]3F)sc2c1
InChIKey: AEZMREWUYWLTQN-KGLIPLIRSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Kinase Assay: c-Kit kinase activity was measured by Promega's ADP-Glo Assay. In this assay, Recombinant human c-Kit (100 ng) is incubated with 5 μL of compounds (0.5% DMSO), 5 μL of Poly (4:1 Glu, Tyr) (250 ng/μl) and 5 μL of ATP (250 μM) in buffer (40 mM Tris, 7.5; 20 mM MgCl2; 0.1 mg/ml BSA; 2 mM MnCl2; 50 μM DTT.). The assay was started by incubating the reaction mixture in a 96-well plate at 30° C. for 2 hr. After the incubation, 25 μL ADP-Glo reagent was added and the reaction was incubated at 30° C. for 45 min to stop the reaction and degrade residual ATP. The ADP product was then converted to ATP by adding 50 μL per well of detection reagent. Luminescence was detected after 30 min room temperature incubation with the Molecular device I3X plate reader. The IC50 values were calculated from a series of percent inhibition values determined at a range of inhibitor concentration using software routines as implemented in the GraphPad Prism 7 software or SigmaPlot 13.0.
Measurement: Ki = 3853 nM (pChEMBL 5.409999847412109)
Descriptors: MW 340.42, ALogP 4.88, HBA 3, HBD 1, PSA 41.99, QED 0.74
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCN2CCCCC2)CC(=O)NC2CCC2)nn1C1CCCC1
InChIKey: FQHBCDRUCUFIPW-QHCPKHFHSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 30 mins by TR-FRET based LANCE cAMP assay
Measurement: EC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 551.73, ALogP 4.72, HBA 7, HBD 2, PSA 97.72, QED 0.4
Compound (SMILES): Cc1ccsc1-c1ccc2nc(NC(=O)[C@@H]3C[C@@H]3F)sc2c1
InChIKey: ZOYSLUOCMBWOMR-MNOVXSKESA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: c-abl Kinase Assay: ADP-Glo assay kit was purchased from Promega. Magnesium chloride (MgCl2), bovine serum albumin (BSA), ethylene glycol-bis(β-aminoethyl ether)-N,N′,N′-tetraacetic acid (EGTA), tween-20, 1,4-dithiothreitol (DTT) and dimethyl sulfoxide (DMSO) were purchased from Sigma-Aldrich. HEPES buffer was purchased from Gibco. ABL1 kinase and Abltide were purchased from Signalchem.c-abl kinase activity was measured by Promega's ADP-Glo Assay. In this assay, His-tagged recombinant human ABL1 (0.25 ng/μl) is incubated with 5 μL of compounds (0.5% DMSO), 5 μL of Abltide (0.01 μg/μl) and 5 μL of ATP (25 μM) in buffer (50 mM HEPES, 7.5; 10 mM MgCl2; 1 mM EGTA; 0.05% BSA; 0.01% Tween-20; 2 mM DTT). The assay was started by incubating the reaction mixture in a 96-well plate at 30° C. for 30-min. After the incubation, 25 μL ADP-Glo reagent was added and the reaction was incubated at room temperature for 40-min to stop the reaction and degrade residual ATP. The ADP product was then converted to ATP by adding 50 μL per well of detection reagent. Luminescence was detected after 30-min room temperature incubation with the Molecular device I3X plate reader. The IC50 values were calculated from a series of percent inhibition values determined at a range of inhibitor concentration using software routines as implemented in the GraphPad Prism 7 software or SigmaPlot 13.0.
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 332.43, ALogP 4.63, HBA 4, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): Cn1cc(C(=O)Nc2ccc([C@@H]3C[C@H]3NCC3CC3)cc2)cn1
InChIKey: NTRMVYTYDOLCRU-DLBZAZTESA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 310.4, ALogP 2.53, HBA 4, HBD 2, PSA 58.95, QED 0.86
Compound (SMILES): CCCCC[C@]1(CO)NC[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: ATZIJQARFQJARY-ZRUFSTJUSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: Inhibition of human GAA using 4-methylumbelliferyl-alpha-D-glucopyranoside as substrate preincubated for 45 min followed by substrate addition and measured after 30 min by fluorescence spectrophotometer analysis
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 233.31, ALogP -1.02, HBA 5, HBD 5, PSA 92.95, QED 0.39
Compound (SMILES): CC(C)(O)c1cc(F)c2c(c1)C(=O)N(Cc1ccc(C#N)cc1)[C@@]2(OCC1(CO)CC1)c1ccc(Cl)cc1
InChIKey: DIVMTXBUDOMYFO-SSEXGKCCSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding Assay (ELISA): The ELISA assay was performed in streptavidin coated plates which were preincubated with 200 ul per well of 1 μg ml−1 biotinylated IP3 peptide. The plates were ready to use for MDM2 binding after washing the plate with PBS.Compounds and control solutions in DMSO aliquoted in 96-well plates were pre-incubated in a final 2.5-5% (v/v) DMSO concentration at room temperature (for example 20C.) for 20 min with 190 ul aliquots of optimized concentrations of in vitro translated MDM2, before transfer of the MDM2-compound mixture to the b-IP3 streptavidin plates, and incubation at 4C. for 90 min. After washing three times with PBS to remove unbound MDM2, each well was incubated at 20C. for 1 hour with a TBS-Tween (50 mM Tris pH7.5; 150 mM NaCl; 0.05% Tween 20 nonionic detergent) buffered solution of primary mouse monoclonal anti-MDM2 antibody (Ab-5, Calbiochem, used at a 1/10000 or 1/200 dilution depending on the antibody stock solution used), then washed three times with TBS-Tween before incubation for 45 mins at 20C. with a TBS-Tween buffered solution of a goat-anti-mouse horseradish peroxidase (HRP) conjugated secondary antibody (used at 1/20000 or 1/2000 depending on the antibody stock solution). The unbound secondary antibody was removed by washing three times with TBS-Tween. The bound HRP activity was measured by enhanced chemiluminesence (ECL, Amersham Biosciences) using the oxidation of the diacylhydrazide substrate, luminol, to generate a quantifiable light signal. The percentage of MDM2 inhibition at a given concentration is calculated as the [1−(RLU detected in the compound treated sample−RLU negative DMSO control)÷(RLU of DMSO positive and negative controls)]x100 or as the (RLU detected in the compound treated sample ÷ RLU of DMSO controls)x100.
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 535.02, ALogP 5.22, HBA 5, HBD 2, PSA 93.79, QED 0.41
Compound (SMILES): O=C(Nc1ccc(NS(=O)(=O)c2ccccc2Cl)cc1)c1ccc([N+](=O)[O-])o1
InChIKey: KFYCQSKVLBXKCI-UHFFFAOYSA-N
Target: Urea transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97689
Assay: Inhibition of rat UT-B expressed in MDCK cells
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 421.82, ALogP 3.89, HBA 6, HBD 2, PSA 131.55, QED 0.46
Compound (SMILES): O=S(=O)(c1ccc(-c2ncco2)cc1)N1Cc2cnc(C(O)C3CCCC3)nc2C1
InChIKey: MRFFLMBRSUNIEE-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 426.5, ALogP 3.06, HBA 7, HBD 1, PSA 109.42, QED 0.67
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)CNC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: IOYPAQFESXRNJZ-CUZNLEPHSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human factor 12a using H-D-Pro-Phe-Arg-p-nitroanilide as chromogenic substrate assessed as liberation of p-nitroaniline measured every 5 mins for 60 min by multimode plate reader analysis
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 1506.76
Compound (SMILES): COc1cc(C)[nH]c(=O)c1CN1CCN(C)c2c(Cl)cc(-c3ccc(Cl)cc3F)c(Cl)c2C1=O
InChIKey: WLMWVXBLZIKXOY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin) using 3H-SAM as substrate incubated for 1 hour by filter binding method
Measurement: IC50 = 72.1 nM (pChEMBL 7.139999866485596)
Descriptors: MW 524.81, ALogP 5.55, HBA 4, HBD 1, PSA 65.64, QED 0.49
Compound (SMILES): Cc1cc(N[C@@H](Cc2ccc(O)cc2)C(=O)O)nc(-n2nc(C)cc2C)n1
InChIKey: YBDTUMCYWVGLIK-INIZCTEOSA-N
Target: Small conductance calcium-activated potassium channel protein 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70604
Assay: Potentiation of rat KCa2.2a expressed in HEK293 cells at -90 mV holding potential measured at 1 to 2 days by patch clamp electrophysiology
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 367.41, ALogP 2.4, HBA 7, HBD 3, PSA 113.16, QED 0.61
Compound (SMILES): NC1(C(=O)N[C@@H](CCN2CCN(C(=O)CCOCCOCCOCCOCCOCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: CGNFOQWXOLLQAR-JFKYFZFSSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Binding affinity to DNA-tagged AKT1 (unknown origin) assessed as dissociation constant by q-PCR based competitive binding assay
Measurement: Kd = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 1044.61
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(C(CF)c5ccccc5)CC4)ccc3C2=O)C(=O)N1
InChIKey: TVOYQWMFEIBMBX-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 449.53, ALogP 3.34, HBA 4, HBD 1, PSA 69.72, QED 0.71
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)nc(N2C[C@H]3C[C@H]3C2)n1
InChIKey: LEVGRWBDKDNBKC-KDURUIRLSA-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 526.66, ALogP 2.61, HBA 8, HBD 3, PSA 127.76, QED 0.48
Compound (SMILES): COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(CN(C(=O)O[C@H]3CN4CCC3CC4)c3cccnc3)s2)cc1OC
InChIKey: ODWATANCIXAGIL-SMCANUKXSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-N-methyl Scopolamine Chloride from human M3 receptor membranes incubated for 2 hrs by scintillation counting analysis
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 713.64, ALogP 6.48, HBA 10, HBD 0, PSA 117.37, QED 0.1
Compound (SMILES): Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(c1)OC1(CCOCC1)CNC2=O
InChIKey: LHCQXDZKHWNRSB-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human recombinant cRAF measured after 60 mins by TR-FRET assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 511.5, ALogP 5, HBA 5, HBD 2, PSA 89.55, QED 0.52
Compound (SMILES): C[C@H]1CCN(c2cccc(NC(=O)c3ccc(NC(C)(C)CO)nc3N3CCC4(CC3)CC4)n2)C1
InChIKey: FIHBMBUDKUBYIZ-IBGZPJMESA-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 = 89.3 nM (pChEMBL 7.050000190734863)
Descriptors: MW 478.64, ALogP 4.14, HBA 7, HBD 3, PSA 93.62, QED 0.55
Compound (SMILES): O=C(NCc1ccc2cc(CN3CCC3)[nH]c2c1)c1cc(=O)n2ccccc2n1
InChIKey: GSEZFABTMRQFRS-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Inhibition of full-length His-tagged METTL3 (unknown origin) coexpressed with full-length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using 5'P-uacacucgaucuggacuaaagcugcuc-3' RNA as substrate pre-incubated for 10 mins and followed by substrate addition and measured after 60 mins by methyltransferase assay
Measurement: IC50 = 445 nM (pChEMBL 6.349999904632568)
Descriptors: MW 387.44, ALogP 2.31, HBA 5, HBD 2, PSA 82.5, QED 0.55
Compound (SMILES): C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)OCCCCCCCCCCCCCCCCCC#CC(F)(F)F.N
InChIKey: JWFOQRIDJPTNPH-VQIWEWKSSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6 expressed in insect microsome using (3-[2-(N,N-dimethyl-N-methylammonium)-ethyl]-7-methoxy-4-methylcoumarin iodide as a substrate incubated for 30 mins followed by addition of NADPH regenerating system measured immediately by fluorescence based analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 617.69, ALogP 7.78, HBA 8, HBD 2, PSA 125.38, QED 0.07
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CS)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: JTOQZGHBKXEVAQ-OWTLXNSISA-N
Target: Interleukin-17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q16552
Assay: Binding affinity to IL-17A (unknown origin) measured by SPR assay
Measurement: Kd = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 1935.29
Compound (SMILES): CC1=C(C(=O)NCc2nn[nH]n2)C(c2ccccc2Cl)N=C(Nc2nc3ccc(F)cc3o2)N1
InChIKey: SAZOEMBISYKQMZ-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using ATP as substrate incubated for 1 hr and measured by Kinase-Glo assay
Measurement: IC50 = 4850 nM (pChEMBL 5.309999942779541)
Descriptors: MW 481.88, ALogP 2.84, HBA 9, HBD 4, PSA 146.01, QED 0.34
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)c(F)c2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)CNC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: LTMHQLLUBMJSSK-BHEJXMHWSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human factor 12a using H-D-Pro-Phe-Arg-p-nitroanilide as chromogenic substrate assessed as liberation of p-nitroaniline measured every 5 mins for 60 min by multimode plate reader analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 1524.75
Compound (SMILES): Cc1ccc2c(c1)Oc1ccncc1C2NC(=O)c1ccc(C(F)(F)F)[nH]c1=O
InChIKey: FMVPKFUTPDKTAQ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of HSD17B1 (unknown origin) using estradiol as substrate incubated for 3 hrs and measured after 1 hr by NADH Glo luminescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 401.34, ALogP 3.72, HBA 4, HBD 2, PSA 84.08, QED 0.69
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)COCCOCCN)C(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)NCC(=O)O
InChIKey: CQEQJEMKBWTLOH-JPEKXRIASA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of TAM-3Y-F2Pmp peptide binding to N-terminal His6-fused STEP32 (282 to 563 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) measured for 30 mins by fluorescence polarization method
Measurement: Ki = 7640 nM (pChEMBL 5.119999885559082)
Descriptors: MW 1044.02
Compound (SMILES): Cc1cc(N)c2ccc(OCc3cncc(-n4cc(Cl)c5c(N)ncnc54)c3)cc2n1
InChIKey: CMPUNYUTNUCFTA-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 431.89, ALogP 4.07, HBA 8, HBD 2, PSA 117.76, QED 0.44
Compound (SMILES): Cc1ccnc(Nc2cccc(C(=O)NCC(=O)NC[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)c2)c1
InChIKey: WSNUNSOFJAVPBQ-IBGZPJMESA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Cell Adhesion Assay: Evaluation of cell attachment to extracellular matrix proteins was performed as previously described by Yokosaki et al, J. Biol. Chem., 271: (39): 24144-24150 (1996). Briefly, wells of non-tissue culture-treated polystyrene 96-well flat-bottom microtiter plates (Linbro/Titertek, Flow Laboratories, McLean, Va.) were coated by incubation with 100 μl of each substrate in PBS at 37° C. for 1 hour. 96-well flat-bottomed tissue culture plates were coated with human plasma fibronectin for 1 hour at 37° C. After incubation, wells were washed with PBS, then blocked with 1% bovine serum albumin (BSA) for one hour. Control wells were filled with 1% BSA. SW480 cells were detached using 10 mM EDTA and resuspended in serum-free DMEM. For blocking experiments, cells were incubated with 10 μg/ml of the antibody for 15 minutes at 4° C. before plating. The plates were centrifuged at 10 g for 5 minutes before incubation for 1 hour at 37° C. in humidified 5% CO2. Nonadherent cells were removed by centrifugation (top side down) at 10 g for 5 minutes. Attached cells were stained with 0.5% crystal violet, and the wells were washed with PBS. The relative number of cells in each well was evaluated after solubilization in 40 μl of 2% Triton X-100 by measuring absorbance at 595 nm in a microplate reader. All determinations were carried out in triplicate.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 544.4, ALogP 3.17, HBA 6, HBD 5, PSA 149.52, QED 0.26
Compound (SMILES): [2H]C1([2H])Oc2ccc(S(=O)(=O)N3CC4=C(CN(C(=O)C(O)c5cccc6oc(C)nc56)C4)C3)cc2OC1([2H])[2H]
InChIKey: JVLLOOJUXDLXDR-OSEHSPPNSA-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 497.53, ALogP 1.78, HBA 8, HBD 1, PSA 122.41, QED 0.54
Compound (SMILES): CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cn(C(C)C)c5ncccc45)n3)nc2)CC1
InChIKey: XJYHNBLHADKOIG-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK6/Cyclin D1 (unknown origin) using ULight-MBP peptide substrate in presence of ATP by TR-FRET assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 474.59, ALogP 4.49, HBA 8, HBD 1, PSA 75, QED 0.42
Compound (SMILES): CN(C)C(=O)c1c(-c2ccc(O)cc2)oc2ccc(O)c(CN3CCC4(COC4)C3)c12
InChIKey: JBRQXQCBBPWWAR-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Inhibition of Mycobacterium tuberculosis Pks13-TE domain using 4-methylumbelliferyl heptanoate as a fluorogenic substrate measured for 110 mins at 10 mins interval
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 422.48, ALogP 3.44, HBA 6, HBD 2, PSA 86.38, QED 0.67
Compound (SMILES): Cc1nc(C(=O)N2CCC(C#N)(c3ccccc3)CC2)cc(C(=O)N2CCC(C(C)(C)C)CC2)c1C
InChIKey: XLSBTECHAPCULG-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11 assessed as inhibition of factor 12a mediated activation measured after 60 mins by fluorescence based microplate reader assay
Measurement: EC50 = 25.14 nM (pChEMBL 7.599999904632568)
Descriptors: MW 486.66, ALogP 5.29, HBA 4, HBD 0, PSA 77.3, QED 0.59
Compound (SMILES): O=C(O)[C@@H](CO)NCc1cc(F)c(OCc2cccc(-c3ccccc3)c2Cl)cc1OCc1ccc2nonc2c1
InChIKey: NAZODSVPWBIMDO-AREMUKBSSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PD-L1 interaction assessed as blockade activity incubated for 15 mins by HTRF assay
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 578, ALogP 5.38, HBA 8, HBD 3, PSA 126.94, QED 0.18
Compound (SMILES): CCOC(=O)N1C[C@H]2[C@H](C)[C@@H](C)[C@H](/C=C/c3ccc(-c4ccccc4C#N)cn3)[C@@H]3[C@@H](C)OC(=O)[C@@]32C1
InChIKey: BAFRFQOCCOJJAY-IDKUMADTSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at human PAR-1 expressed in HEK293 cells assessed as reduction in TRAP induced calcium signal at 3 uM by FLIPR analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 499.61, ALogP 5.17, HBA 6, HBD 0, PSA 92.52, QED 0.54
Compound (SMILES): Cc1ccc(NC(=O)c2cccnc2N2CCC3(CC2)CC3)cc1S(=O)(=O)N1CCCCC1
InChIKey: BGSIABRFFIGITR-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 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 468.62, ALogP 4.2, HBA 5, HBD 1, PSA 82.61, QED 0.71
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)Nc2cccc3ccsc23)c(N2CCC3(CC2)CC3)c1
InChIKey: BIJJHPQOPBKCQS-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 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 440.59, ALogP 4.94, HBA 5, HBD 1, PSA 66.48, QED 0.62
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]1CCCCCC/C=C/CCC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: TYCKABMQZKLYET-CARCOOMDSA-N
Target: Beclin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14457
Assay: Binding affinity to Beclin 1 coiled coil domain (unknown origin) by isothermal titration calorimetry assay
Measurement: Kd = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 3573.25
Compound (SMILES): COc1ccc(-c2ncc(/C=C/C(=O)NO)s2)c(OC)c1OC
InChIKey: WLURIJZBBHRHBR-QPJJXVBHSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 expressed in baculovirus expression system using Ac-Leu-Gly-Lys (Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence microtiter plate reader assay
Measurement: IC50 = 5030 nM (pChEMBL 5.300000190734863)
Descriptors: MW 336.37, ALogP 2.35, HBA 7, HBD 2, PSA 89.91, QED 0.48
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(Cc5cnn(-c6ccccc6)c5)CC4)ccc3C2=O)C(=O)N1
InChIKey: DYVIFTWRNBHROW-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 483.57, ALogP 3.01, HBA 6, HBD 1, PSA 87.54, QED 0.56
Compound (SMILES): O=C1c2nc3cccc(Br)c3n2CCN1Cc1ccc(F)cc1
InChIKey: FJEZUMNREBEZPG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulator activity at human mGlu2 receptor expressed in rat Chem-1 cells assessed as cytosolic Ca2+ ion concentration measured after 30 mins by fluorometric analysis
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 374.21, ALogP 3.59, HBA 3, HBD 0, PSA 38.13, QED 0.69
Compound (SMILES): O=C(Nc1c(-c2cccs2)nc2ccc(F)cn12)c1ccc(Cl)cc1
InChIKey: PHOMGUPCZOHLHQ-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-4/beta-1/delta (PROTEIN COMPLEX), Homo sapiens
UniProt: O14764
Assay: Positive allosteric modulation of human recombinant alpha4beta1delta GABAA receptor expressed in delta-HEK cells assessed as potentiation of GABA-induced response in presence of GABA EC20 by FMP assay
Measurement: EC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 371.82, ALogP 5.11, HBA 4, HBD 1, PSA 46.4, QED 0.54
Compound (SMILES): CN(C)C(=O)c1cn([C@@H]2O[C@H](COc3ccc4ccc(N5CCC5)nc4c3)[C@@H](O)[C@@H]2F)c2ncnc(N)c12
InChIKey: ZUKGOODIBJXZNH-PVFWEKFRSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 521.55, ALogP 2.15, HBA 10, HBD 2, PSA 131.86, QED 0.39
Compound (SMILES): CN(C)C(=O)c1cn(CC2(O)CCN(C(=O)c3nc(C(F)(F)F)cs3)CC23CCCC3)c(=O)cc1-c1ccccc1
InChIKey: MXCQCJWRUCKUPX-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 588.65, ALogP 4.53, HBA 7, HBD 1, PSA 95.74, QED 0.47
Compound (SMILES): COc1ccccc1-c1nccc2c1CN(c1ccccc1C)C2=O
InChIKey: GEUQSDAFYYYROV-UHFFFAOYSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of human GCS using C8-ceramide and UDP-glucose as substrate incubated for 1 hr by RapidFire mass spectrometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.39, ALogP 4.23, HBA 3, HBD 0, PSA 42.43, QED 0.72
Compound (SMILES): CC(Sc1nncn1C)c1cccc(NC(=O)c2cnc3ccccc3c2)c1
InChIKey: ATLVQGNABQFPPX-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 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 = 3001 nM (pChEMBL 5.519999980926514)
Descriptors: MW 389.48, ALogP 4.47, HBA 6, HBD 1, PSA 72.7, QED 0.51
Compound (SMILES): Cc1ccc2c(c1)C(NC(=O)c1ccc(C(F)(F)F)[nH]c1=O)c1ccccc1-2
InChIKey: DNEUYQMCOKTEGP-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of HSD17B1 (unknown origin) using estradiol as substrate incubated for 3 hrs and measured after 1 hr by NADH Glo luminescence assay
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 384.36, ALogP 4.2, HBA 2, HBD 2, PSA 61.96, QED 0.7
Compound (SMILES): CC(c1cccc(NC(=O)c2ccc(CO)c(C3CC3)n2)c1)C(F)(F)c1nncn1C
InChIKey: CSSMAEABQURSLV-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 427.46, ALogP 3.73, HBA 6, HBD 2, PSA 92.93, QED 0.6
Compound (SMILES): C[C@H](O)[C@@H](CO)NC(=O)[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: YDFHFXHZQDIBDG-LDBIXWDDSA-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 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 432.44, ALogP 3.6, HBA 3, HBD 4, PSA 85.35, QED 0.48
Compound (SMILES): CO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1S[C@@H]1COC[C@H](n2cc(-c3cnc(C(F)(F)F)nc3)nn2)[C@H]1O
InChIKey: YMPKEQXHXKVPFF-HZCDSYHLSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Inhibition of biotin-asialofetuin binding to human Gal3 measured after 90 mins by HTRF competition assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 704.61, ALogP 1.8, HBA 15, HBD 3, PSA 175.58, QED 0.18
Compound (SMILES): Clc1ccc(C2(Cn3cncn3)COC(c3cc4ccc(Cl)cc4s3)=N2)cc1
InChIKey: HDRXGGWSEWGELG-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes incubated for 10 mins in presence of NADPH by LC/MS/MS analysis
Measurement: IC50 = 5670 nM (pChEMBL 5.25)
Descriptors: MW 429.33, ALogP 5.17, HBA 6, HBD 0, PSA 52.3, QED 0.45
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc3c(C(F)(F)F)cc(=O)oc3c2)c1
InChIKey: NXFPMIGHKOHZAI-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of AR transcriptional activity in human LNCaP cells harboring ARR2PB-eGFP incubated for 72 hrs by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 347.29, ALogP 4.37, HBA 3, HBD 1, PSA 59.31, QED 0.7
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)c(-c3ccccc3F)nc3cnc(Nc4ccc(OCCOC)cc4)nc32)c1
InChIKey: IJONDZVYIBNTDX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human BTK using poly-Glu-Tyr (4:1) as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 552.57, ALogP 4.88, HBA 9, HBD 2, PSA 120.26, QED 0.19
Compound (SMILES): Cc1c(COc2cc(OCc3cccnc3)c(CN[C@@H](CO)C(=O)O)cc2[N+](=O)[O-])cccc1-c1ccccc1
InChIKey: REOOAQAZHVVYLS-SANMLTNESA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PD-L1 interaction assessed as disruption of PD-1/PD-L1 complex incubated for 2 hrs by Tag-1 Eu3+ and anti-Tag2-XL665 based HTRF assay
Measurement: IC50 = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 543.58, ALogP 4.66, HBA 8, HBD 3, PSA 144.05, QED 0.16
Compound (SMILES): CN(C)C(=O)c1cc(-c2cnc3c(c2)C2(CCCC2)CN3)ccc1N
InChIKey: DGAUFASKKMUKJE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate by TDI- high-throughput based mass spectrometry method
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 336.44, ALogP 3.27, HBA 4, HBD 2, PSA 71.25, QED 0.83
Compound (SMILES): CNc1ccc2ccc(CC[C@H]3C[C@@H](n4cc(CO)c5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2n1
InChIKey: YONOTRKVJDBWHH-OZPQRRJYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 448.53, ALogP 2.01, HBA 9, HBD 5, PSA 142.34, QED 0.3
Compound (SMILES): CNC(=O)c1c(-c2ccc(O)c(F)c2)oc2ccc(O)c(CN3CCC4(COC4)C3)c12
InChIKey: CLGYBKWKICSQGN-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Inhibition of Mycobacterium tuberculosis Pks13-TE domain using 4-methylumbelliferyl heptanoate as a fluorogenic substrate measured for 110 mins at 10 mins interval
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 426.44, ALogP 3.23, HBA 6, HBD 3, PSA 95.17, QED 0.59
Compound (SMILES): CS(=O)(=O)c1cc([N+](=O)[O-])c2sc(N3CCN(CC4CCCCC4)C4(CC4)C3)nc(=O)c2c1
InChIKey: WDMGWMXNDMKIHQ-UHFFFAOYSA-N
Target: Decaprenylphosphoryl-beta-D-ribose oxidase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WJF1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv recombinant DprE1 expressed in Escherichia coli assessed as formation of resorufin using FPR as substrate by Amplex Red hydrogen/peroxidase coupled assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 492.62, ALogP 3.2, HBA 9, HBD 0, PSA 113.72, QED 0.46
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ncc(NC(C)(C)CO)nc2-c2ccc(F)cc2)c1
InChIKey: BXVKQCKMCQELFX-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 = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 515.61, ALogP 3.79, HBA 7, HBD 4, PSA 133.31, QED 0.36
Compound (SMILES): CC1=C(C(=O)Nc2ccc(CN3CCOCC3)cc2)C(c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIKey: NUMBJGSIPJAVEP-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using ATP as substrate incubated for 1 hr and measured by Kinase-Glo assay
Measurement: IC50 = 5440 nM (pChEMBL 5.260000228881836)
Descriptors: MW 557.05, ALogP 5.34, HBA 8, HBD 3, PSA 104.02, QED 0.29
Compound (SMILES): C[C@H](Sc1nncn1C)c1ccnc(NC(=O)c2cccc(S(F)(F)(F)(F)F)c2)c1
InChIKey: FMNCLHKEOWGVKX-NSHDSACASA-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 = 3001 nM (pChEMBL 5.519999980926514)
Descriptors: MW 465.47, ALogP 5.97, HBA 6, HBD 1, PSA 72.7, QED 0.36
Compound (SMILES): CC(C)c1nc(SCC(=O)c2ccccc2)nc(Nc2ccc(S(N)(=O)=O)cc2)c1C#N
InChIKey: WEJWYQDHVCEHPX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 777 nM (pChEMBL 6.110000133514404)
Descriptors: MW 467.58, ALogP 3.84, HBA 8, HBD 2, PSA 138.83, QED 0.29
Compound (SMILES): COc1ccc(N2CCC(N(C)CCn3c(=O)cnc4c(-c5ccc(C)o5)nc(N)nc43)C2)cc1
InChIKey: QCGDCFVVNKBMQC-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 475.55, ALogP 2.56, HBA 10, HBD 1, PSA 115.54, QED 0.43
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(NC(=O)c2cc(C(=O)N3CC[C@H](O)C3)ccc2F)c1
InChIKey: AFACQWFXERQQKI-BEFAXECRSA-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 = 1001 nM (pChEMBL 6)
Descriptors: MW 451.5, ALogP 2.76, HBA 6, HBD 2, PSA 100.35, QED 0.6
Compound (SMILES): COc1ccc(C(=O)O[C@H]2C=C3[C@H]4CN(Cc5cc6c(cc54)OCO6)[C@H]3C[C@@H]2OC)cc1OC
InChIKey: ZDPZLTNELBAFQI-LSYVANFTSA-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 465.5, ALogP 3.28, HBA 8, HBD 0, PSA 75.69, QED 0.49
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)C2CCCC2)c1)c1ccc(NC2(CO)COC2)nc1N1CCC2(CC1)CC2
InChIKey: VPJWRBNMICGRBZ-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 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 540.69, ALogP 3.6, HBA 8, HBD 3, PSA 120.86, QED 0.46
Compound (SMILES): O=c1[nH]nc2ccc(Sc3ccc(C(F)(F)F)cc3)nn12
InChIKey: CTEVAUWRCVUIGU-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (81 to 451 Cys330Ser) using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 312.28, ALogP 2.59, HBA 5, HBD 1, PSA 63.05, QED 0.79
Compound (SMILES): CN1CC(C(=O)NCc2ccc3c(-c4cccc(C(N)=S)c4)cn(C4CCN(S(=O)(=O)C(F)(F)F)CC4)c3c2Cl)C1
InChIKey: SABNFPYXMDADHD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of ASH1L SET-BAH construct (unknown origin) (2069 to 2833 residues) using SAM as substrate incubated for 1 hr and measured after 45 mins by Beckman scintillation counter method
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 628.14, ALogP 4.26, HBA 6, HBD 2, PSA 100.67, QED 0.38
Compound (SMILES): COc1ccc(N(C(=S)NCCCn2cncc2C)C2CCN(C)CC2)cc1OC
InChIKey: RGPGHWMCXHFPCU-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of recombinant human glutaminyl cyclase (QC) using H-Gln-AMC as substrate incubated for 20 mins prior to rhPGPEP1 addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 3.36 nM (pChEMBL 8.470000267028809)
Descriptors: MW 431.61, ALogP 3.07, HBA 6, HBD 1, PSA 54.79, QED 0.51
Compound (SMILES): O=C(CNC(=O)c1cccc(NC2=NCC(F)(F)CN2)c1)NC[C@H](NC(=O)c1c(Cl)cc(-c2ccc3cn[nH]c3c2)cc1Cl)C(=O)O
InChIKey: GIDHIFMQTJQAIT-QHCPKHFHSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Cell Adhesion Assay: Evaluation of cell attachment to extracellular matrix proteins was performed as previously described by Yokosaki et al, J. Biol. Chem., 271: (39): 24144-24150 (1996). Briefly, wells of non-tissue culture-treated polystyrene 96-well flat-bottom microtiter plates (Linbro/Titertek, Flow Laboratories, McLean, Va.) were coated by incubation with 100 μl of each substrate in PBS at 37° C. for 1 hour. 96-well flat-bottomed tissue culture plates were coated with human plasma fibronectin for 1 hour at 37° C. After incubation, wells were washed with PBS, then blocked with 1% bovine serum albumin (BSA) for one hour. Control wells were filled with 1% BSA. SW480 cells were detached using 10 mM EDTA and resuspended in serum-free DMEM. For blocking experiments, cells were incubated with 10 μg/ml of the antibody for 15 minutes at 4° C. before plating. The plates were centrifuged at 10 g for 5 minutes before incubation for 1 hour at 37° C. in humidified 5% CO2. Nonadherent cells were removed by centrifugation (top side down) at 10 g for 5 minutes. Attached cells were stained with 0.5% crystal violet, and the wells were washed with PBS. The relative number of cells in each well was evaluated after solubilization in 40 μl of 2% Triton X-100 by measuring absorbance at 595 nm in a microplate reader. All determinations were carried out in triplicate.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 687.49, ALogP 3.27, HBA 8, HBD 7, PSA 189.7, QED 0.13
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)c(-c3ccccc3)nc3cnc(Nc4ccc(OC)cc4)nc32)c1
InChIKey: MUHMCFYZMSUSBK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human BTK using poly-Glu-Tyr (4:1) as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 490.52, ALogP 4.72, HBA 8, HBD 2, PSA 111.03, QED 0.32
Compound (SMILES): O=C(CC1CC(c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1)N[C@@H](CO)C(F)(F)F
InChIKey: RNMGPIDWIWACFS-LPSAFJIBSA-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 470.41, ALogP 5.18, HBA 2, HBD 3, PSA 65.12, QED 0.44
Compound (SMILES): CCS(=O)(=O)c1ccc(CNC(=O)c2cc3c(s2)C2(CCN([C@H](C)c4ccc(C(F)(F)F)cc4)CC2)OCC3)cc1
InChIKey: KGYOUSXXNFBRNE-HXUWFJFHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H]-25-hydroxycholesterol from His-Flag-tagged human RORgammat LBD (309 to 508 residues) expressed in Escherichia coli measured after 4 hrs by Microbeta counter based analysis
Measurement: Ki = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 606.73, ALogP 6.12, HBA 6, HBD 1, PSA 75.71, QED 0.35
Compound (SMILES): CC(C)C[C@H]1CN(C(=O)Cc2ccc3c(c2)OCO3)CC(=O)N[C@@H](Cc2ccccc2)CN(C(=O)CCC2CCCCC2)CC(=O)N[C@@H](Cc2ccccc2)CN(C(=O)Cc2ccc3c(c2)OCO3)CC(=O)N[C@@H](CC(C)C)C(=O)N(CC(N)=O)C(=O)CCSCc2ccc(cc2)C(=O)N1
InChIKey: QRVZDDDSDYBRLV-YYHFWCTESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to EGFR (unknown origin) assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 1390.71
Compound (SMILES): CC1(NC(=O)c2ncn3c2CN(C(=O)Nc2cc(F)c(F)c(F)c2)CC3)COC1
InChIKey: SZDDYSUULLKXDH-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Modulation of capsid assembly in HBV infected in human HepG2.2.15 cells assessed as inhibition of viral DNA replication preincubated for 3 days followed by replacement with fresh medium containing compound and measured after 3 day by qPCR analysis
Measurement: EC50 = 735 nM (pChEMBL 6.130000114440918)
Descriptors: MW 409.37, ALogP 1.87, HBA 5, HBD 2, PSA 88.49, QED 0.76
Compound (SMILES): C[C@@H]1CN(c2cccc(NC(=O)c3ccc(NS(=O)(=O)C4(C)CC4)cc3N3CCC4(CC3)CC4)n2)CCO1
InChIKey: PDVOBOFKSYGFJM-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 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 539.7, ALogP 4.23, HBA 7, HBD 2, PSA 103.87, QED 0.54
Compound (SMILES): Cn1ccc(-c2cc(=O)n(C[C@]3(O)CCN(C(=O)N4CCNC[C@H]4c4ccccc4)CC34CCCC4)cn2)n1
InChIKey: CENGVIADTNDKRY-ABYGYWHVSA-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 531.66, ALogP 2.41, HBA 8, HBD 2, PSA 108.52, QED 0.54
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccncc1
InChIKey: ZDWIPZFXMSDKLC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 8.09 nM (pChEMBL 8.09000015258789)
Descriptors: MW 317.33, ALogP 0.46, HBA 5, HBD 1, PSA 110.43, QED 0.83
Compound (SMILES): CCC1Cc2cc(C)ccc2C(NC(=O)c2ccc(C(F)(F)F)[nH]c2=O)C1
InChIKey: ZKEXEQBSJZTFOW-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of HSD17B1 (unknown origin) using estradiol as substrate incubated for 3 hrs and measured after 1 hr by NADH Glo luminescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 378.39, ALogP 4.15, HBA 2, HBD 2, PSA 61.96, QED 0.84
Compound (SMILES): CC(C)Oc1cc(NC(=O)N2CCCc3ccc(C=O)nc32)ncc1C#Cc1ccccn1
InChIKey: YCWJXKRCBZLEPZ-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): Cc1cc2c(c(C3CC3)n1)CN(c1cccc(C3(Cc4nncn4C)COC3)c1)C2=O
InChIKey: KBFRKBDZMDQMSY-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 415.5, ALogP 3.07, HBA 6, HBD 0, PSA 73.14, QED 0.64
Compound (SMILES): O=C(Nc1cccc(/C=C/c2ccc(F)cc2)c1)c1ccccc1
InChIKey: ODDMRDBQTGWURS-MDZDMXLPSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Binding affinity to recombinant human alpha-syn aggregates assessed as dissociation constant by SPR analysis
Measurement: Kd = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 317.36, ALogP 5.25, HBA 1, HBD 1, PSA 29.1, QED 0.65
Compound (SMILES): [2H]C([2H])([2H])c1nnn(C)c1-c1cc2c(cc1Cl)c1ncc(C(C)(C)O)cc1n2[C@H](c1ccccc1)C1CCOCC1
InChIKey: JVPYSHCVNWGQBI-GNUZTRDVSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of c-MYC (unknown origin)
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 530.07, ALogP 6.19, HBA 7, HBD 1, PSA 77.99, QED 0.29