lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)c1ccc(-c2cccc(S(=O)(=O)N3CCCC(c4cccc(OC(C)(C)C(=O)NS(=O)(=O)c5cccc(C#N)c5)c4)C3)c2)cc1
InChIKey: WNGBIDMGTQTQKY-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of N-terminal His6-tagged full-length recombinant beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 DE3/N-terminal FAM tagged BCL9 HD2(350 to 375 residues) (unknown origin) protein-protein interaction assessed as inhibition constant incubated for 3 hrs by competitive fluorescence polarization assay
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 685.87, ALogP 6.58, HBA 7, HBD 1, PSA 133.64, QED 0.2
Compound (SMILES): CC1(C)NC(=O)c2ccc(Nc3ncc(C(=O)NC4C(O)OC(CO)C(O)C4O)c(N[C@H](CO)c4ccccc4)n3)cc21
InChIKey: IZIFCNNWJLWCTE-MZSSPIRISA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of N-terminal GST-tagged human recombinant HPK1 (1 to 346 residues) expressed in baculovirus-infected Sf9 cells using myelin basic protein as substrate by ADP-Glo kinase assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 594.63, ALogP -0.13, HBA 12, HBD 9, PSA 218.42, QED 0.16
Compound (SMILES): C[C@@H](CN1CC(C(=O)N2CCN(c3ccc4c(c3)OC(F)(F)O4)CC2)C1)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIKey: XRVJOQWLPHHRCA-ZDUSSCGKSA-N
Target: Protein mono-ADP-ribosyltransferase TIPARP (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z3E1
Assay: Inhibition of human recombinant N-terminal FLAG tagged PARP7 (400 to 657 end residues) incubated for 1 hr by ELISA assay
Measurement: IC50 = 19.4 nM (pChEMBL 7.710000038146973)
Descriptors: MW 544.48, ALogP 2.19, HBA 8, HBD 2, PSA 103.03, QED 0.53
Compound (SMILES): O=C(O)C1=C[C@H](NC(=O)c2ccccc2)[C@@H](NC(=O)C(F)(F)F)[C@H]([C@H](O)[C@H](O)CO)O1
InChIKey: TYPOBHQQICKIHQ-NRFQWKTPSA-N
Target: Hemagglutinin-neuraminidase (SINGLE PROTEIN), Human parainfluenza virus 1
UniProt: Q06992
Assay: Inhibition of human parainfluenza virus type 1 Sendai Hemagglutinin-Neuraminidase using 4-MUNeu5Ac as substrate assessed as reduction in neuraminidase activity incubated for 30 mins by spectrofluorometric analysis
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 448.35, ALogP -1.09, HBA 7, HBD 6, PSA 165.42, QED 0.31
Compound (SMILES): Nc1ncnc2c1c(Br)cn2[C@@H]1O[C@H](/C=C/CCCNCC23CC(F)(C2)C3)[C@H](F)[C@H]1O
InChIKey: NKMGGFLQYDFYHD-IDCZWOOUSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 19.7 nM (pChEMBL 7.710000038146973)
Descriptors: MW 498.37, ALogP 3.19, HBA 7, HBD 3, PSA 98.22, QED 0.38
Compound (SMILES): Cc1ccc(N2CCN(Cc3nc(N)nc(Nc4ccc(C)c(C)c4)n3)CC2)cc1
InChIKey: BZFYMFCKLUAOET-UHFFFAOYSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: Inhibition of NOX1 (unknown origin)
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 403.53, ALogP 3.44, HBA 7, HBD 2, PSA 83.2, QED 0.68
Compound (SMILES): O=C(O)C(Cc1ccc(Cl)cc1)Cn1c(-c2ccc(Cl)s2)nc2ccc(-c3ccccc3-c3nn[nH]n3)cc2c1=O
InChIKey: QEUYHIXZYKDJGM-UHFFFAOYSA-N
Target: Glutathione-S-transferase (SINGLE PROTEIN), Schistosoma japonicum
UniProt: Q26513
Assay: Inhibition of Schistosoma japonicum GST by spectrophotometric analysis
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 603.49, ALogP 6.22, HBA 8, HBD 2, PSA 126.65, QED 0.21
Compound (SMILES): COc1ccc2c(c1)OC(c1ccccc1OC)CC2=O
InChIKey: DMKSIHNIWAQEKC-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 6606.93 nM (pChEMBL 5.179999828338623)
Descriptors: MW 284.31, ALogP 3.41, HBA 4, HBD 0, PSA 44.76, QED 0.87
Compound (SMILES): CNC(=O)c1ccc(Nc2nc(Oc3c(Cl)cccc3Cl)nc(-c3ccc(OC)cc3)n2)cc1
InChIKey: GAZNJBSCIYEMIV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GST-tagged RORgammat ligand binding domain (unknown origin) assessed as inhibition of biotinylated SRC1/SA-APC recruitment incubated for 1 hr by dual FRET assay
Measurement: IC50 = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 496.35, ALogP 5.75, HBA 7, HBD 2, PSA 98.26, QED 0.34
Compound (SMILES): Cc1ccccc1-n1ncc2c(C(=O)NCCN3CCN(C)CC3)cc(-c3ccc4ccccc4c3)nc21
InChIKey: UHBZBYWUUNDANJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin)
Measurement: IC50 = 3336 nM (pChEMBL 5.480000019073486)
Descriptors: MW 504.64, ALogP 4.53, HBA 6, HBD 1, PSA 66.29, QED 0.37
Compound (SMILES): CN1CCN(c2cnc(NC3=N/C(=C\c4ccc5ncsc5c4)C(=O)N3)nc2)CC1
InChIKey: HMDPCTZKMDHQTP-PXNMLYILSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.5, ALogP 1.78, HBA 9, HBD 2, PSA 98.64, QED 0.62
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)cc1F
InChIKey: DPGPPDKBMUPPOH-WYGDDPHOSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Binding affinity to N-terminal His6-tagged VHL (54 to 213 residues)/Elongin B/Elogin C (unknown origin) using (FAM)-labeled HIF-1alpha peptide as substrate assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 548.66, ALogP 3.43, HBA 6, HBD 3, PSA 111.63, QED 0.49
Compound (SMILES): Oc1ccc(CN(c2ccccc2)n2cnnc2)cc1
InChIKey: ICFARIPAMFSFDY-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 3990.25 nM (pChEMBL 5.400000095367432)
Descriptors: MW 266.3, ALogP 2.45, HBA 5, HBD 1, PSA 54.18, QED 0.79
Compound (SMILES): CC(=O)N[C@H]1Cc2cccc(c2)Oc2cccc(c2)C[C@@H](C(=O)NCC(F)(F)F)NC(=O)[C@H](CCC(F)(F)F)NC1=O
InChIKey: UCXLPXPVOOZFNE-FKBYEOEOSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S constitutive proteasome beta-5c subunit
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 602.53, ALogP 3.07, HBA 5, HBD 4, PSA 125.63, QED 0.39
Compound (SMILES): N#Cc1cccc(-c2c(Cl)[nH]c3ncnc(N4CC[C@@H](F)[C@@H](N)C4)c23)c1
InChIKey: PPGUULSJUXLSJS-OLZOCXBDSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin)
Measurement: Ki = 1.76 nM (pChEMBL 8.75)
Descriptors: MW 370.82, ALogP 3.03, HBA 5, HBD 2, PSA 94.62, QED 0.72
Compound (SMILES): CC(C)(C)c1ccc2[nH]c3c4[nH]c5ccccc5c4c4c(c3c2c1)C(=O)NC4=O
InChIKey: YSOZOGCUKUASNE-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal His10-StrepII tagged human ROCK2 catalytic domain (1 to 553 residues) expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 381.44, ALogP 5.14, HBA 2, HBD 3, PSA 77.75, QED 0.32
Compound (SMILES): CCCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1CC(=O)Nc1ccc(Cl)cc1Cl)[C@@H]23
InChIKey: BIEJTODGRKQXOS-RADBSXNGSA-N
Target: Collagen alpha-1(I) chain (SINGLE PROTEIN), Homo sapiens
UniProt: P02452
Assay: Inhibition of COL1A1 (unknown origin) expressed in human LX2 cells
Measurement: IC50 = 8010 nM (pChEMBL 5.099999904632568)
Descriptors: MW 438.44, ALogP 5.3, HBA 3, HBD 1, PSA 35.58, QED 0.66
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4noc(CN5C[C@@H](C)N[C@@H](C)C5)n4)cc3OC)nc2N1C1CCCC1
InChIKey: HUJFVKRNWZXTGC-SELNLUPBSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) preincubated for 10 mins followed by substrate addition measured after 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 575.72, ALogP 3.97, HBA 11, HBD 2, PSA 124.78, QED 0.41
Compound (SMILES): O=C(NCc1cn2cc(Br)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: KGMITWQOGKJGDA-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 398.22, ALogP 2.03, HBA 6, HBD 1, PSA 80.77, QED 0.57
Compound (SMILES): CC(=O)N1CC2(CC(Nc3cc4c(cn3)C3(CC3)CN(C[C@H](O)CN3CCc5ccccc5C3)C4=O)C2)C1
InChIKey: PEYPSWDNEDTZFS-XMMPIXPASA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of recombinant N-terminal FLAG-tagged human full-length PRMT5/full length human MEP50 extracted from baculovirus expression system using [3H]-SAM as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by multimode plate reader analysis
Measurement: IC50 = 20.7 nM (pChEMBL 7.679999828338623)
Descriptors: MW 515.66, ALogP 2.41, HBA 6, HBD 2, PSA 89.01, QED 0.61
Compound (SMILES): Cc1ncsc1-c1cc(Cl)c(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(C#N)CC2)C(C)(C)C)cc1Cl
InChIKey: VKQQGVJNWMTGCV-QGCDCVKKSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Binding affinity to N-terminal His6-tagged VHL (54 to 213 residues)/Elongin B/Elogin C (unknown origin) using (FAM)-labeled HIF-1alpha peptide as substrate assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 883 nM (pChEMBL 6.050000190734863)
Descriptors: MW 592.55, ALogP 3.84, HBA 7, HBD 3, PSA 135.42, QED 0.45
Compound (SMILES): CC(C)(C)[C@H](N)C(=O)N1[C@H](C#N)C[C@@H]2C[C@@H]21
InChIKey: JAPUIDPNCTWBOZ-XFWSIPNHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Binding affinity to DPP-4 (unknown origin) assessed as inhibition constant
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 221.3, ALogP 0.87, HBA 3, HBD 1, PSA 70.12, QED 0.71
Compound (SMILES): COc1cnc(Cl)c(F)c1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@H]2CCOC2)s1
InChIKey: YWNLCYJVHYWGKX-JTQLQIEISA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 465.89, ALogP 3.52, HBA 9, HBD 1, PSA 108.35, QED 0.55
Compound (SMILES): CS(=O)(=O)c1sc(-c2cc(F)cc(C#N)c2)c2c1[C@H](O)C(F)(F)CC2
InChIKey: XZLDMUNIMNCFCN-AWEZNQCLSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Inhibition of HIF-2alpha transcriptional activity in human 786-0 cells transfected with HRE-luc2P assessed as decrease in luminescence incubated for 48 hrs by luciferase reporter assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 387.4, ALogP 3.44, HBA 5, HBD 1, PSA 78.16, QED 0.86
Compound (SMILES): CC(C)C[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: QNDBRFKPZSCPDT-PRQSBNOCSA-N
Target: Oxysterol-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22059
Assay: Displacement of [3H]-25-OHC from human OSBP overexpressed in HEK293T cell lysate assessed as inhibition constant by competitive binding assay
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 374.61, ALogP 5.72, HBA 2, HBD 2, PSA 40.46, QED 0.62
Compound (SMILES): Cc1cc(C)c(Oc2ccnc(NC3CCN(C(=O)c4cc5cc(NS(C)(=O)=O)ccc5[nH]4)CC3)n2)c(C)c1
InChIKey: PYASWAJWQIJRIM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using [2,8-3H]dGTP as substrate by fluorescence based assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 548.67, ALogP 4.76, HBA 7, HBD 3, PSA 129.31, QED 0.3
Compound (SMILES): O=c1onc(CN2CCC(F)(F)CC2)n1CC1CCC(F)(F)CC1
InChIKey: BNLDULZADIIJRN-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor by calcium flux assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.34, ALogP 2.89, HBA 5, HBD 0, PSA 51.27, QED 0.78
Compound (SMILES): CC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ccc(CNC4CCOCC4)cc3OC)c12
InChIKey: XZKGUCTURBSLOD-SFHVURJKSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 in HEK-Blue hTLR7 cells incubated for 18 hrs by QUANTI-Blue reagent based SEAP reporter assay
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 469.59, ALogP 2.31, HBA 10, HBD 4, PSA 132.37, QED 0.33
Compound (SMILES): Cc1cc(Nc2ccc(N3CCC(c4ccccc4)CC3)cc2)c2cc(Br)ccc2n1
InChIKey: XISXNDVGOKEBTR-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA-catalysed chemical reaction in presence of NADH measured for 1 min by UV/Visible spectrophotometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 472.43, ALogP 7.43, HBA 3, HBD 1, PSA 28.16, QED 0.33
Compound (SMILES): CC(C)Oc1ccc(COc2ccc3c(c2)CCCN(S(=O)(=O)CCCO)C3)cc1C#N
InChIKey: RTLDOUCBCGDPFB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 (unknown origin) expressed in human HEK293/Galpha15 cells assessed as Ca2+ activation measured for 2 hrs by FLIPR analysis
Measurement: EC50 = 502 nM (pChEMBL 6.300000190734863)
Descriptors: MW 458.58, ALogP 3.38, HBA 6, HBD 1, PSA 99.86, QED 0.62
Compound (SMILES): FC(F)Oc1ccc(Cc2ccncc2)nc1-c1cccc(OCc2ccccc2)c1
InChIKey: WIIHPENMHDOFRK-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B1 S133D mutant (unknown origin) preincubated for 5 to 10 mins followed by substrate addition and measured for 10 mins by coupled enzyme based fluorescence analysis
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 418.44, ALogP 5.91, HBA 4, HBD 0, PSA 44.24, QED 0.36
Compound (SMILES): CC1=C[C@@]2(C)[C@@H](/C(C)=C/[C@]3(C)O[C@H](C)[C@@]4(C)O[C@H]43)[C@](C)([C@@H](O)[C@@H](C)C(=O)C(C)C)[C@H]2[C@]2(C)O[C@H]12
InChIKey: RNAHYXBPBZSDMH-CABZIAIVSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of wildtype bacterial NDM-1 (unknown origin) expressed in Escherichia coli BL21(DE3) cells using nitrocefin as substrate incubated for 20 mins by absorbance based assay
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 472.67, ALogP 4.87, HBA 5, HBD 1, PSA 71.59, QED 0.44
Compound (SMILES): CC(C)(C(=O)Nc1ccc(-c2cncc(Cl)n2)cc1)c1cccc(NS(=O)(=O)C2CC2)n1
InChIKey: QMWTXDFVGSKRTP-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 471.97, ALogP 4.01, HBA 6, HBD 2, PSA 113.94, QED 0.54
Compound (SMILES): NCCCNc1nc(Nc2ccc3c(c2)CCN(S(=O)(=O)c2ccccc2)C3)ncc1C(F)(F)F
InChIKey: VABDKURZDFDTAX-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 D835Y mutant (unknown origin) using peptide substrate incubated for 1 hrs in presence of ATP by fluorescence microplate reader analysis
Measurement: IC50 = 55.47 nM (pChEMBL 7.260000228881836)
Descriptors: MW 506.55, ALogP 3.75, HBA 7, HBD 3, PSA 113.24, QED 0.4
Compound (SMILES): CC(=O)NCCC(C(=O)NCc1ccccc1)N(C)CCOCCN1c2ccccc2Sc2ccccc21
InChIKey: HSMZJMFRZFCBIE-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 transfected in HEK293 cells assessed as reduction in [3H]-GABA uptake preincubated for 25 mins followed by [3H]-GABA addition and measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 38018.94 nM (pChEMBL 4.420000076293945)
Descriptors: MW 532.71, ALogP 4.45, HBA 6, HBD 2, PSA 73.91, QED 0.32
Compound (SMILES): Cc1cc2c(OCCOCCOc3cccc4nc(N)ccc34)cccc2nc1N
InChIKey: OSVQUEULQAWXNT-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Inhibition of Cy5-labeled p22phox (149 to 162 residues) probe binding to His-tagged human p47phox (151 to 286 residues) expressed in Escherichia coli BL21 (DE3) pLysS incubated for 10 to 15 mins by fluorescence polarization assay
Measurement: Ki = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 404.47, ALogP 3.73, HBA 7, HBD 2, PSA 105.51, QED 0.43
Compound (SMILES): Oc1cc(OCc2ccc(F)cc2)ccc1CNc1ccccc1F
InChIKey: YUQCWFWCPJGTTH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin) using kynuramine as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 341.36, ALogP 4.86, HBA 3, HBD 2, PSA 41.49, QED 0.67
Compound (SMILES): CCOC(=O)c1sc(NC(=O)CCNC(=O)c2cccc(C)c2)nc1C
InChIKey: UOUHBOXPCVAXDO-UHFFFAOYSA-N
Target: Kinesin-like protein KIFC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW19
Assay: Inhibition of N-terminal His-tagged full length recombinant human HSET assessed as inhibition of microtubule-stimulated ATPase activity incubated for 10 mins in presence of 3 uM of ultra-ATP by ADP-Glo kinase assay
Measurement: IC50 = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 375.45, ALogP 2.7, HBA 6, HBD 2, PSA 97.39, QED 0.73
Compound (SMILES): Cc1ccc(-c2cc3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc3n(C[C@H]3CCCO3)c2=O)cc1
InChIKey: AMEUBOVYQCYSLY-AREMUKBSSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of N-terminal His6-tagged ACK1 (117 to 389 residues) (unknown origin) expressed in Sf9 cells using ATP as substrate incubated for 1 hrs by ELISA
Measurement: IC50 = 45.3 nM (pChEMBL 7.340000152587891)
Descriptors: MW 524.67, ALogP 4.75, HBA 8, HBD 1, PSA 75.52, QED 0.39
Compound (SMILES): CNS(=O)(=O)c1ccc(Nc2ncc3ccc(C(=O)N4C[C@@H](F)C[C@@H]4C)nc3n2)c(C)c1
InChIKey: ORJFLBCRKBUXQS-ZFWWWQNUSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Binding affinity to CDK2/Cyclin E1 (unknown origin) using Ulight-MBP as substrate assessed as inhibition constant preincubated for 30 mins followed by substrate addition measured after 90 mins in presence of ATP by TR-FRET assay
Measurement: Ki = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 458.52, ALogP 2.56, HBA 7, HBD 2, PSA 117.18, QED 0.6
Compound (SMILES): N=C(N)NCCCC[C@H](N)C(=O)NCCCC[C@H](NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CCN)C(=O)N1C2CCCCC2C[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: XHFLFEYJDRCXQQ-HMYDPALQSA-N
Target: NRP2-VEGA (PROTEIN COMPLEX), Homo sapiens
UniProt: O60462
Assay: Inhibition of human biotinylated-VEGFA165 binding to recombinant human NRP-2 measured after 2 hrs by chemiluminescent based ELISA
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 827.07, ALogP -3.18, HBA 12, HBD 15, PSA 375.87, QED 0.02
Compound (SMILES): NCCCNc1nc(Nc2ccc3c(c2)CCCN3S(=O)(=O)C2CC2)ncc1C(F)(F)F
InChIKey: CQHWELPYCOZWEN-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 D835Y mutant (unknown origin) using peptide substrate incubated for 1 hrs in presence of ATP by fluorescence microplate reader analysis
Measurement: IC50 = 11.57 nM (pChEMBL 7.940000057220459)
Descriptors: MW 470.52, ALogP 3.24, HBA 7, HBD 3, PSA 113.24, QED 0.51
Compound (SMILES): COc1cccc(-c2ccc(C(C)C(=O)O)cc2F)c1
InChIKey: OMCSPVMBWMMWOG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2 transfected in Escherichia coli BL21 (DE3) pLysS competent cells using S-tetralol as substrate assessed as inhibition of NADP+ dependent substrate oxidation incubated for 10 mins by fluorescence microplate reader assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 274.29, ALogP 3.69, HBA 2, HBD 1, PSA 46.53, QED 0.92
Compound (SMILES): CCc1ccc(Nc2ncnc3sc(-c4cccnc4C)cc23)cc1
InChIKey: UTZYLMKTCYGHMT-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of GST-fused human recombinant PI5P4Kalpha expressed in Escherichia coli BL21(DE3) incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 346.46, ALogP 5.37, HBA 5, HBD 1, PSA 50.7, QED 0.54
Compound (SMILES): C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)(C(=O)O)C(=O)O)O[C@@H](n2cnc3c(-c4cccs4)nc(Cl)nc32)[C@@H]1O
InChIKey: IFQKBJYYRNUQKC-RAOAOTKRSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of CD73 in human plasma incubated for 15 mins in presence of 15N5-AMP by LC/MS analysis
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 584.99, ALogP 2, HBA 11, HBD 4, PSA 177.12, QED 0.13
Compound (SMILES): Cc1ccc(C2=C(n3cnnn3)C(=O)N[C@@](c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)cc1
InChIKey: CNEYUUGREJABII-QFIPXVFZSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: Inhibition of human MGAT2 using 2-oleoylglycerol and oleoyl-coenzyme A as substrate by LC-MS analysis
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 525.45, ALogP 5.05, HBA 6, HBD 1, PSA 81.93, QED 0.35
Compound (SMILES): CCOc1cncc(-c2ccc(NC(=O)C3(c4ccnc(NS(=O)(=O)C5CC5)n4)CCC(O)CC3)nc2)n1
InChIKey: ORUSNGRNDJLGHX-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 539.62, ALogP 2.44, HBA 10, HBD 3, PSA 169.18, QED 0.37
Compound (SMILES): CN(C)CCCOc1ccc(S(=O)(=O)Nc2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)cc1
InChIKey: MVQJWKGGIBEOJL-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2 in human SH-SY5Y cells assessed as inhibition of calcium influx measured for 300 secs in presence of Cav1 blocker, nifedipine by FLIPR assay
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 494.54, ALogP 5.63, HBA 5, HBD 1, PSA 67.87, QED 0.37
Compound (SMILES): Nc1ncnc2c1c(Cl)cn2[C@@H]1C[C@H](c2ccc3cc(CNCC45CC(F)(C4)C5)[nH]c3c2)[C@@H](O)[C@H]1O
InChIKey: JYDDDMDGTVIUPW-INZZEXGYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Inhibition of full-length His-tagged METTL3/full length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using synthetic RNA 5'P-uacacucgaucuggacuaaagcugcuc-3' and SAM as substrate preincubated for 10 mins followed by substrate addition and measured after 60 mins by RF/MS analysis
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 511, ALogP 3.58, HBA 7, HBD 5, PSA 125.01, QED 0.27
Compound (SMILES): O=C(CSc1[nH]c2ccccc2c1SCC(=O)Nc1ccc(Cl)c(Cl)c1)Nc1ccc(Cl)c(Cl)c1
InChIKey: MFYVCHMRAJZMLR-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 RdRp transfected in HEK293T cells incubated for 24 hrs by CCK-8 assay
Measurement: EC50 = 3070 nM (pChEMBL 5.510000228881836)
Descriptors: MW 585.37, ALogP 8.24, HBA 4, HBD 3, PSA 73.99, QED 0.18
Compound (SMILES): O=C(O)CNC(=O)c1ncc(C2CCN(C(=O)c3ccccn3)CC2)cc1O
InChIKey: DYACKYGZYTVXNP-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Binding affinity to full length PHD2 (181 to 426 residues) (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 384.39, ALogP 1.02, HBA 6, HBD 3, PSA 132.72, QED 0.7
Compound (SMILES): CCCN(CCCc1cccc(O)c1)Cc1cccc(OC)c1OCc1ccccc1
InChIKey: FVZNCFBRSAZAHZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 1 min by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.57, ALogP 5.82, HBA 4, HBD 1, PSA 41.93, QED 0.4
Compound (SMILES): C[C@@H]1CN(C(=O)c2ccc(NC(=O)/C=C/CN(C)C)cc2)C[C@H]1Nc1nccc(-c2c(-c3ccccc3)nn3ccccc23)n1
InChIKey: FVONQZQMUHLATI-LQDRROMLSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of His-tagged human recombinant JNK1 expressed in insect cells incubated for 1 hr in presence of ATP by Z'-Lyte assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 600.73, ALogP 5.09, HBA 8, HBD 2, PSA 107.76, QED 0.23
Compound (SMILES): CO[C@@H]1[C@@H](n2cc(-c3cc(F)c(Br)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1c1nc(C)nn1-c1ccc2ncsc2c1
InChIKey: JOAUFUGTVJDHNA-VLZGJKPMSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Inhibition of human Galectin-3
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 634.46, ALogP 3.53, HBA 12, HBD 2, PSA 133.23, QED 0.27
Compound (SMILES): Cc1c(NC(=O)c2ccc(CNCCO)cn2)cccc1-c1cccc(NC(=O)c2ccc(CNCCO)cn2)c1C
InChIKey: FZEPAZRIEAMJFE-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1 (unknown origin)/PD-L1 (unknown origin) interaction by HTRF binding assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 568.68, ALogP 3.43, HBA 8, HBD 6, PSA 148.5, QED 0.13
Compound (SMILES): CC(C)(C)c1ccc(-c2cccc(COc3ccccc3CCC(=O)OCCCOP(=O)(O)OC[C@H](N)C(=O)O)c2)cc1
InChIKey: VCDQEXACZARHTQ-NDEPHWFRSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse LPS1/GPR34 transfected in HEK293-A cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release by TGFalpha shedding assay
Measurement: EC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 613.64, ALogP 5.64, HBA 8, HBD 3, PSA 154.61, QED 0.1
Compound (SMILES): Cc1cc(Nc2ccc(N3CCCCC3)cc2)c2cc(C#N)ccc2n1
InChIKey: GXHWOLMGZTYNAZ-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA-catalysed chemical reaction in presence of NADH measured for 1 min by UV/Visible spectrophotometry
Measurement: IC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 342.45, ALogP 5.15, HBA 4, HBD 1, PSA 51.95, QED 0.72
Compound (SMILES): O=c1[nH]cnc2ccc(N3CCCC3)c(Br)c12
InChIKey: UQHVPVQTBXLHOZ-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of IP6K1 (unknown origin) incubated for 30 min in presence of ATP by ADPGlo reagent based assay
Measurement: IC50 > 200000 nM (pChEMBL 3.6989998817443848)
Descriptors: MW 294.15, ALogP 2.29, HBA 3, HBD 1, PSA 48.99, QED 0.88
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCNC(=O)/C=C/C(F)(F)F)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(=O)O
InChIKey: QXUWXQIJGOAIAW-GKBUBGPGSA-N
Target: Protein AF-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P42568
Assay: Binding affinity to N-terminal His-tagged recombinant human AF9 YEATS domain (1 to 138 residues) expressed in Escherichia coli 2(DE3)pLysS cells assessed as dissociation constant by ITC assay
Measurement: Kd = 48500 nM (pChEMBL 4.309999942779541)
Descriptors: MW 1455.56
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)Nc4ccc5ccc(N6CCC6)nc5c4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: DMOUDASMWZDGHT-NBCVKUGOSA-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 incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 541.57, ALogP 1.43, HBA 12, HBD 4, PSA 169.47, QED 0.26
Compound (SMILES): O=C(NCCCCN1CCN(c2ccccc2)CC1)c1n[nH]c2ccccc12
InChIKey: SWVPHOUVSKYIGL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone from human D2s receptor expressed in CHO-K1 cells membrane incubated for 1 hr by microbeta liquid scintillation counting analysis
Measurement: Ki = 69.7 nM (pChEMBL 7.159999847412109)
Descriptors: MW 377.49, ALogP 2.9, HBA 4, HBD 2, PSA 64.26, QED 0.62
Compound (SMILES): O=C(Nc1cccc2ncn(Cc3ncccc3F)c(=O)c12)c1cc(Cl)c(O)c(Cl)c1
InChIKey: SWXHQHNSFTWQQH-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 459.26, ALogP 4.24, HBA 6, HBD 2, PSA 97.11, QED 0.48
Compound (SMILES): CCN(CCO)C(=O)Nc1nc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc2c(F)cccc2Cl)cc1F
InChIKey: WLJDTWPTLGCCLX-JTQLQIEISA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH in MOLM-13 AML cells
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 510.85, ALogP 4.44, HBA 5, HBD 3, PSA 103.79, QED 0.46
Compound (SMILES): COc1cccc(-c2nc(Cn3cnnn3)ccc2OC(F)F)c1
InChIKey: OPNWXARIAZVAJM-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B1 S133D mutant (unknown origin) preincubated for 5 to 10 mins followed by substrate addition and measured for 10 mins by coupled enzyme based fluorescence analysis
Measurement: IC50 = 646 nM (pChEMBL 6.190000057220459)
Descriptors: MW 333.3, ALogP 2.39, HBA 7, HBD 0, PSA 74.95, QED 0.69
Compound (SMILES): CN(C)C(CNC(=O)c1cc2ccccc2s1)c1ccc(F)cc1
InChIKey: ZQRAGQVGCDPHSE-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO-K1 cells coexpressing Galpha15 assessed as increase in fluorescence of [ca2+]i measured for 1.52 sec by FLIPR calcium assay
Measurement: EC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 342.44, ALogP 4.07, HBA 3, HBD 1, PSA 32.34, QED 0.76
Compound (SMILES): COc1cc(CN2CNc3c(cc(Cn4ccn(C)c4=N)cc3-c3ccc(F)cc3C)C2=O)cc(OC)c1
InChIKey: BKDGXFQGTYBNAT-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Inhibition of 6His-SUMO tagged human WDR5 (22 to 334 residues) expressed in Escherichia coli BL21-Gold (DE3) cells incubated for 1 hr by TR-FRET assay
Measurement: Ki = 0.026 nM (pChEMBL 10.59000015258789)
Descriptors: MW 515.59, ALogP 4.51, HBA 7, HBD 2, PSA 84.51, QED 0.38
Compound (SMILES): N#CSCC(=O)N1c2ccccc2Sc2ccccc21
InChIKey: LKQWYCHLNLZIPG-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal His6-tagged recombinant full length SARS-CoV-2 3CLpro expressed in Escherichia coli BL21(DE3) using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as fluorogenic substrate preincubated with compound for 10 mins followed by substrate addition by FRET assay
Measurement: IC50 = 1849 nM (pChEMBL 5.730000019073486)
Descriptors: MW 298.39, ALogP 4.03, HBA 4, HBD 0, PSA 44.1, QED 0.79
Compound (SMILES): Cc1cc(OCc2nnc(SC3CCC(F)(F)CC3)n2-c2cccnc2)ccc1-c1ccc(S(C)(=O)=O)cc1
InChIKey: VBKXIOPBSAEFRC-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 (unknown origin) ATPase activity by Biomol Green Reagent based microplate reader analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 570.69, ALogP 6.29, HBA 8, HBD 0, PSA 86.97, QED 0.25
Compound (SMILES): C[C@H](c1ccc(C(C)(C)C)cc1)N(C)c1ncnc2[nH]c(-c3ccc(CO)cc3)cc12
InChIKey: LKSDIRXTBUSDSI-QGZVFWFLSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (530 to 910 residues) (unknown origin)
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 414.55, ALogP 5.61, HBA 4, HBD 2, PSA 65.04, QED 0.45
Compound (SMILES): O=C(NC1CCCC1)c1cc(-c2ccc(Cl)c(O)c2)on1
InChIKey: BIONDVPAKZWGMO-UHFFFAOYSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Inhibition of MLLT1 YD domain (unknown origin) assessed as disruption of histone peptide binding using histone peptide as substrate by HTRF assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 306.75, ALogP 3.37, HBA 4, HBD 2, PSA 75.36, QED 0.91
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1NCCCNC(=O)NCc1ccccc1
InChIKey: KUBJSRKBNUIZCG-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1-Dual cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 = 8520 nM (pChEMBL 5.070000171661377)
Descriptors: MW 547.62, ALogP 2.35, HBA 9, HBD 5, PSA 170.22, QED 0.17
Compound (SMILES): CC(=O)Nc1ccc(C(O)C2CCCCC2)cc1
InChIKey: JGDCZRXYVXBBMP-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH assessed as dissociation constant by surface plasmon resonance (SPR) based spectrophotometric analysis
Measurement: Kd = 130000 nM (pChEMBL 3.890000104904175)
Descriptors: MW 247.34, ALogP 3.26, HBA 2, HBD 2, PSA 49.33, QED 0.86
Compound (SMILES): O=C(NCc1cn2cc(CN3CCC(F)(F)CC3)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: AZKKIRQQNRLORN-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 84.3 nM (pChEMBL 7.070000171661377)
Descriptors: MW 452.47, ALogP 2.5, HBA 7, HBD 1, PSA 84.01, QED 0.5
Compound (SMILES): COc1cc2c(cc1CN[C@@H](CO)C(=O)O)C(=O)N(c1cccc(-c3ccccc3)c1C)C2=O
InChIKey: CUQPAAUFONWYPW-NRFANRHFSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of europium-labeled PD-1/biotinylated PD-L1 interaction (unknown origin) preincubated for 15 mins with PD-L1 followed by PD-1 addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 460.49, ALogP 3.01, HBA 6, HBD 3, PSA 116.17, QED 0.44
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(N5CCN(C)CC5)cc4)c(F)c3)c2cc1OC
InChIKey: CUVJSLMWZFSUEF-UHFFFAOYSA-N
Target: Cdk-related protein kinase 6 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O77239
Assay: Inhibition of plasmodium falciparum PK6 incubated for 2 hrs by luciferin-based luminescence assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 531.59, ALogP 5.58, HBA 7, HBD 2, PSA 88.19, QED 0.32
Compound (SMILES): COc1cc(C)cc(-c2cc(C)ncc2C(=O)Nc2nnc(OC)s2)c1
InChIKey: QWNPARONYDOIGP-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 370.43, ALogP 3.49, HBA 7, HBD 1, PSA 86.23, QED 0.74
Compound (SMILES): COc1ccc2c3c(oc2c1)CN(CC(=O)NO)CC3
InChIKey: JLYFZMROBSXGRQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using fluorogenic Boc-Lys (aetyl)-AMC as substrate preincubated for 10 mins followed by substrate addition measured after 2 hrs by measuring fluorescence intensity using multimode microplate reader
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 276.29, ALogP 1.3, HBA 5, HBD 2, PSA 74.94, QED 0.65
Compound (SMILES): C[C@H](NCc1ccc2oc(-c3ccc(F)cc3)cc2c1)C(N)=O
InChIKey: MUHKTEHOFWGJPW-NSHDSACASA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in Sf9 cells using benzylamine as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by luciferin based luminescence analysis
Measurement: IC50 = 3540 nM (pChEMBL 5.449999809265137)
Descriptors: MW 312.34, ALogP 3.2, HBA 3, HBD 2, PSA 68.26, QED 0.76
Compound (SMILES): COc1ccc2c(=O)n(C)nc(-c3ccc(CNS(N)(=O)=O)cc3)c2c1
InChIKey: VCOIRNWCZBKDGH-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of recombinant human ENPP1 using cGAMP as substrate assessed as inhibition of cGAMP hydrolysis preincubated for 5 to 10 mins followed by substrate addition and measured after 90 mins by AMP-Glo reagent based luminescence plate reader analysis
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 374.42, ALogP 0.9, HBA 6, HBD 2, PSA 116.31, QED 0.69
Compound (SMILES): Cc1c(OCc2nnc(SCc3ccc(CNCCCO)cc3)o2)cccc1-c1ccccc1
InChIKey: TYGUYMGTICMMGB-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 475.61, ALogP 5.39, HBA 7, HBD 2, PSA 80.41, QED 0.21
Compound (SMILES): CCCCCCCNC(=O)Oc1ccc2c(c1)N(Cc1ccc(Cl)cc1)/C(=C/C(C)=O)S2
InChIKey: SQFMJFDGOCQQLX-IWIPYMOSSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured every min for 10 mins by Ellman's method
Measurement: IC50 = 821 nM (pChEMBL 6.090000152587891)
Descriptors: MW 473.04, ALogP 6.94, HBA 5, HBD 1, PSA 58.64, QED 0.3
Compound (SMILES): CC(C)(NC(=O)O[C@@H]1CN2CCC1CC2)c1csc(-c2cncnc2)n1
InChIKey: NSGIQFLCKPHRDC-CQSZACIVSA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Inhibition of N-terminal 6-his tagged TEV fused full length human NTMT1 (1 to 222 residues) expressed in Escherichia coli BL21-Codonplus(DE3)-RIL cells using GPKRIA peptide as substrate preincubated with compound for 10 mins followed by substrate addition and measured immediately by SAHH-coupled fluorescence analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 373.48, ALogP 2.66, HBA 7, HBD 1, PSA 80.24, QED 0.89
Compound (SMILES): COCCN1C(=O)CC(c2ccc(Cl)cc2)C(C(=O)OCc2ccc(F)cc2)=C1C
InChIKey: XFHYUEAVMBNOPO-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in HEK293 cells cotransfected with pCMV tag4b-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 431.89, ALogP 4.46, HBA 4, HBD 0, PSA 55.84, QED 0.61
Compound (SMILES): CCOc1cc(C#N)ccc1COc1cccc(N2C=NN(Cc3nc4c(F)cc(C(=O)O)cc4n3C[C@@H]3CCO3)CC2)n1
InChIKey: BZYVBSMNBRHQDD-QHCPKHFHSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at N-terminal HA-tagged human GLP-1R expressed in HEK293 cells assessed as effect on intracellular cAMP accumulation incubated for 30 mins by LANCA ultra cAMP assay
Measurement: EC50 = 0.049 nM (pChEMBL 10.3100004196167)
Descriptors: MW 599.62, ALogP 4.17, HBA 11, HBD 1, PSA 138.33, QED 0.27
Compound (SMILES): CNCCN(C)Cc1cncc(-c2cccc(NS(=O)(=O)c3cccs3)c2)c1
InChIKey: XJQAZXRAXHSARJ-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of PRMT6 (unknown origin) by AlphaLISA assay in vitro assay
Measurement: IC50 = 2569 nM (pChEMBL 5.590000152587891)
Descriptors: MW 416.57, ALogP 3.26, HBA 6, HBD 2, PSA 74.33, QED 0.56
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNc1nnc(-c2ccccc2)o1
InChIKey: NPMFERWQOGYRCK-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human 293-Dual hSTING-R232 cells assessed as IRF3 activation by measuring ISRE-inducible SEAP activity by QUANTI-Blue assay
Measurement: EC50 = 1118 nM (pChEMBL 5.949999809265137)
Descriptors: MW 543.59, ALogP 3.47, HBA 11, HBD 3, PSA 168.01, QED 0.21
Compound (SMILES): CC[C@@H](NC(=O)c1cnc(Nc2ccccc2Cl)nc1NCCCNC(=S)NCCC(=O)O)c1ccccc1
InChIKey: JKUFINLZPLTWFZ-OAQYLSRUSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate in presence of NAD+
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 570.12, ALogP 4.5, HBA 7, HBD 6, PSA 140.3, QED 0.12
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)NCc2ccc(/N=N\c3ccc(C(=O)NCC(N)=O)cc3)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: LWHQYVGSJPKBHP-MPRTYJPKSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human Oxytocin receptor transfected in HEK293 cells incubated for 1 hr by IP-one HTRF assay
Measurement: EC50 = 30.7 nM (pChEMBL 7.510000228881836)
Descriptors: MW 1034.19
Compound (SMILES): CCCCCCOc1c(O)cc(Br)c2c1CN1CCc3cc(OCCC)c(O)cc3[C@@H]1C2
InChIKey: POVWSYSDQXIYKJ-QFIPXVFZSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH-23390 from human dopamine D1 receptor assessed as inhibition constant
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 504.47, ALogP 6.26, HBA 5, HBD 2, PSA 62.16, QED 0.39
Compound (SMILES): COc1ccc(-c2noc(C(=O)NC(C#N)Cc3ccc(C(=O)N4CC(OC)C4)cc3)n2)cc1OCC1(O)CC1
InChIKey: BCOWWDNOGLQOIT-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Inhibition of Mycobacterium tuberculosis N-terminal His-6 tagged Pks13 thioesterase domain expressed in Escherichia coli BL21 (DE3) using 4-methylumbelliferyl heptanoate as substrate incubated for 80 to 120 mins by fluorescence based microplate reader assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 547.57, ALogP 1.98, HBA 10, HBD 2, PSA 160.04, QED 0.36
Compound (SMILES): N#Cc1ccc(C2CCN(CCCc3nc4c(Cl)cccc4c(=O)[nH]3)CC2)cc1
InChIKey: VXYSCPNHOZCHHO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP-2 (unknown origin)
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 406.92, ALogP 4.26, HBA 4, HBD 1, PSA 72.78, QED 0.69
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)NC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2
InChIKey: PRBKJMNHXRBNCH-XGOZYYKOSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of N-terminal human recombinant DPP9 expressed in Sf9 insect cells using Ala-Pro-paranitroanilide as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 572.75, ALogP 4.46, HBA 5, HBD 3, PSA 99.77, QED 0.43
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCN(Cc2ccc(C(F)(F)F)cc2)[C@H](C)C1
InChIKey: LLXUFTFQOVBHRV-RHSMWYFYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant JAK3 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 3.63 nM (pChEMBL 8.4399995803833)
Descriptors: MW 445.49, ALogP 4.41, HBA 4, HBD 3, PSA 73.05, QED 0.54
Compound (SMILES): COc1cc([C@@H](C)C(=O)N2CC[C@H](Nc3ccc(-c4ncccn4)c(C)n3)C2)c(F)cn1
InChIKey: XZBGMKPMOVKLNV-ZBFHGGJFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at human MC4R in CHO cells measured for 24 hrs in presence of alpha-MSH
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 436.49, ALogP 3.21, HBA 7, HBD 1, PSA 93.13, QED 0.63
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(c3ccc(N)cc3)CC2)ncc1C(N)=O
InChIKey: VUKULQYMRSGARZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase assessed as reduction of biotin-dUTP incorporation into protein using ABTS as substrate incubated for 1 hrs by ELISA analysis
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 457.54, ALogP 3.52, HBA 8, HBD 3, PSA 143.18, QED 0.48
Compound (SMILES): CC1CCCN(CCCNC(=O)C2=Cc3sc4c(c3CS2)CCCC4)C1
InChIKey: KTLYLDMTGYBKTC-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full-length recombinant beta-catenin (1 to 781 residues) (unknown origin)/N-terminal biotinylated BCL9-HD2 (unknown origin) protein-protein interaction assessed as inhibition constant incubated for 90 mins by AlphaScreen assay
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 390.62, ALogP 4.45, HBA 4, HBD 1, PSA 32.34, QED 0.75