lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@H]2CCC23COC3)s1
InChIKey: UNBRJRUIGFWRBT-INIZCTEOSA-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 473.94, ALogP 3.78, HBA 9, HBD 1, PSA 108.35, QED 0.54
Compound (SMILES): COc1ccccc1[C@H]1[C@H](C(=O)O)[C@H](c2ccccc2OC)[C@H]1C(=O)Oc1cc(-c2ccccc2)ccc1C#N
InChIKey: MXZNOPMNXOIECX-ORYMTKCHSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Displacement of fluorescent probe DAUDA from FABP3 (unknown origin) assessed as inhibition constant by fluorescence based microplate reader analysis
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 533.58, ALogP 6.05, HBA 6, HBD 1, PSA 105.85, QED 0.22
Compound (SMILES): CCOP(=O)(OCC)C(Nc1ccc(S(N)(=O)=O)cc1)c1ccc(SC)cc1
InChIKey: AGOBQBPWEZAJGQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibition constant incubated for 1 hr prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 6231 nM (pChEMBL 5.210000038146973)
Descriptors: MW 444.52, ALogP 4.43, HBA 7, HBD 2, PSA 107.72, QED 0.41
Compound (SMILES): O=C(N[C@H]1C[C@@H]1c1ccccc1)[C@H]1CCN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C1
InChIKey: OLWWUNBVUKFYPG-SJINULAUSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 expressed in HEK-Blue hTLR2 cells as SEAP expression incubated for 16 hrs by SEAP-based plate reader analysis
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 749.91, ALogP 4.85, HBA 5, HBD 3, PSA 127.92, QED 0.2
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ncc(C4CCC5(CC4)CN(C4CCOCC4)C5)cc3OC)c12
InChIKey: XESJWGJLVUUJSX-QHCPKHFHSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 in HEK-Blue hTLR7 cells harboring SEAP reporter transgene incubated for 18 hrs by quanti-blue reagent based assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 578.76, ALogP 3.96, HBA 11, HBD 3, PSA 136.47, QED 0.31
Compound (SMILES): Cc1[nH]c(=O)c(CNC(=O)c2cc(-c3cn(C)c(=O)c4[nH]ccc34)cc3c2ccn3C2CCCC2)c2c1CCCC2
InChIKey: PHLIRARDJREAHU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin) by radiometric assay
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 549.68, ALogP 5.41, HBA 5, HBD 3, PSA 104.68, QED 0.27
Compound (SMILES): CC(=O)NCCCN(C(=O)[C@H]1O[C@@H](n2cc(-c3ccn(C)n3)c3c(N)ncnc32)[C@H](O)[C@@H]1O)C1CCN(C)CC1
InChIKey: LRIBFTQSIQVDGH-IMIIHFCZSA-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 >= 1000 nM (pChEMBL 6)
Descriptors: MW 555.64, ALogP -0.52, HBA 12, HBD 4, PSA 176.89, QED 0.26
Compound (SMILES): COc1ccc(CNCc2cn([C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)nn2)cc1OCc1cccc(-c2ccccc2)c1C
InChIKey: ZJJZBYGZPRTEFW-HEEFVELXSA-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) interaction incubated for 15 mins by HTRF assay
Measurement: IC50 = 1922 nM (pChEMBL 5.71999979019165)
Descriptors: MW 560.65, ALogP 3.13, HBA 10, HBD 4, PSA 131.12, QED 0.23
Compound (SMILES): CCN1CCC(CN(C(=O)[C@@H]2CCN(Cc3ccccc3)C2)c2ccc(B(O)O)cc2)CC1
InChIKey: ZRIWLLQVBMNVPW-HSZRJFAPSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of human PKM2 assessed as ATP production incubated for 10 mins by Celltiter-glo luminescent analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.4
Compound (SMILES): COc1ccccc1C(=O)c1cn(-c2ccccc2)nc1NCc1ccc(F)cc1
InChIKey: YWAPKXHNFDEYLQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S-2238 as chromogenic substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by absorbance based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 401.44, ALogP 4.86, HBA 5, HBD 1, PSA 56.15, QED 0.45
Compound (SMILES): O=C1CC(c2nc(-c3ccc(F)c4cn[nH]c34)no2)CCCN1c1ccc(Cl)cc1
InChIKey: CKOGSCKQQHBKPJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated intracellular cAMP accumulation measured after 30 mins by Glosensor assay
Measurement: EC50 = 805.5 nM (pChEMBL 6.090000152587891)
Descriptors: MW 425.85, ALogP 4.71, HBA 5, HBD 1, PSA 87.91, QED 0.51
Compound (SMILES): [2H]C([2H])([2H])n1ncc2c(NC(C)(C)C)nc(NCC(N)c3ccccc3)nc21
InChIKey: LSYVWBNRYAVWHA-GKOSEXJESA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 339.45, ALogP 2.69, HBA 7, HBD 3, PSA 93.68, QED 0.66
Compound (SMILES): C=CCn1c(SCC(=O)Nc2sc3c(c2C(N)=O)CCC3)nc2sc3c(c2c1=O)CCCC3
InChIKey: MPOSOXRVNLIMJT-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum FP-2 using Z-Leu-Arg-AMC as substrate pretreated with enzyme for 30 mins followed by substrate addition and measured for 30 mins by spectrofluorometry
Measurement: IC50 = 5770 nM (pChEMBL 5.239999771118164)
Descriptors: MW 500.67, ALogP 3.9, HBA 8, HBD 2, PSA 107.08, QED 0.29
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)Cc2ccc(OC)c(O)c2)cn1
InChIKey: HQASOBGNSCXTQP-AZGAKELHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease by fluorescence resonance energy transfer analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 571.7, ALogP 2.78, HBA 8, HBD 3, PSA 138.29, QED 0.27
Compound (SMILES): OB1OCc2ccc(-n3cc(COc4ccc(F)cc4)nn3)cc21
InChIKey: QIWCFKBYVRVGLH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase I assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 336.2 nM (pChEMBL 6.46999979019165)
Descriptors: MW 325.11
Compound (SMILES): Cc1oc2ncn(CCCN3CCCC3)c(=O)c2c1C(=O)Nc1ccc(S(N)(=O)=O)nc1
InChIKey: MDTLMYQHRYFTRJ-UHFFFAOYSA-N
Target: DNMT3A2/3L complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UJW3
Assay: Inhibition of N-terminal His-tagged human DNMT3A (623 to 912 residues)/N-terminal GST-tagged human DNMT3L (160 to 387 residues) co-expressed in baculovirus infected Sf9 cells assessed as DNA methylation using DNA oligonucleotide IDT-01 as substrate preincubated for 15 mins followed by substrate addition in presence of [3H]-SAM and measured after 4 hrs by radioactive methylation assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 460.52, ALogP 1.08, HBA 9, HBD 2, PSA 153.42, QED 0.53
Compound (SMILES): CN(C)CCNC(=O)Nc1ccc(-c2ccc3ncn(-c4ccc(C5=CCCCC5)cc4)c3c2)cc1
InChIKey: FDAOFVZZPUSCSW-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of human ATM kinase using p53 as substrate by FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 479.63, ALogP 6.33, HBA 4, HBD 2, PSA 62.19, QED 0.33
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(CN5CCCC5)cc4)c(F)c3)c2cc1OC
InChIKey: PUAWLBODBDQBOQ-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 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 516.57, ALogP 6.42, HBA 6, HBD 2, PSA 84.95, QED 0.28
Compound (SMILES): Oc1ccc(CCn2c(-c3ccc4ccccc4c3)n[nH]c2=S)cc1
InChIKey: TVLJZNUIOVPLCF-UHFFFAOYSA-N
Target: Beta-lactamase VIM-1 (SINGLE PROTEIN), Bacteria
UniProt: Q8GDC1
Assay: Binding affinity to VIM-1 (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition constant by measuring rate of substrate hydrolysis by UV-Vis spectrophotometric analysis
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 347.44, ALogP 4.71, HBA 4, HBD 2, PSA 53.84, QED 0.53
Compound (SMILES): O=C1N/C(=N\c2c(F)cccc2F)S/C1=C1\C(=O)Nc2ccc(F)cc21
InChIKey: LAGVCSVOTSETDO-OWBHPGMISA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) by radiometric assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 375.33, ALogP 3.32, HBA 4, HBD 2, PSA 70.56, QED 0.75
Compound (SMILES): O=C(NO)c1ccc(Cn2c(=O)[nH]c(=O)c3cc(F)ccc32)cc1
InChIKey: MDQVOCYXLZNNTB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in baculovirus expression system in Sf9 cells using RHKKAc (379 to 382 residues) fluorogenic peptide as substrate and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 329.29, ALogP 1, HBA 5, HBD 3, PSA 104.19, QED 0.49
Compound (SMILES): Cc1cc(-c2ccc(C#N)cc2)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)ncc1C(=O)NCCO
InChIKey: IVPMNILNVCYTQO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV-1 reverse transcriptase using DNA/RNA as substrate incubated for 40 mins by Pico-green dye based spectrofluorometric analysis
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 504.55, ALogP 4.76, HBA 8, HBD 3, PSA 143.95, QED 0.31
Compound (SMILES): CC1CN(c2cccc(OCc3ccc(C#N)cc3F)n2)C=NN1Cc1nc2ccc(C(=O)O)cc2n1C[C@@H]1CCO1
InChIKey: SKPBDXYFAFOFLX-BVHINDKJSA-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 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 569.6, ALogP 4.16, HBA 10, HBD 1, PSA 129.1, QED 0.32
Compound (SMILES): CCC(=O)N(CCN1CCN(C(=O)c2ccccc2)CC1)c1ccccn1
InChIKey: JVYMPQRNWKMDOV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu-opioid receptor (unknown origin) expressed in CHO cells assessed as inhibition of intracellular cAMP production measured after 45 mins by HTRF-based assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 366.47, ALogP 2.28, HBA 4, HBD 0, PSA 56.75, QED 0.79
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCNC(=O)c2ccc(C(=O)N3CCC(CCCCNC(=O)/C=C/c4cccnc4)CC3)cc2)C(C)(C)C)cc1
InChIKey: UYNXDFCNCZJSMH-ARKLOZAXSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin)
Measurement: IC50 = 2.67 nM (pChEMBL 8.569999694824219)
Descriptors: MW 961.24, ALogP 6.64, HBA 10, HBD 5, PSA 203.03, QED 0.05
Compound (SMILES): COc1ccc(NC(=O)[C@H]2O[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1Cl
InChIKey: XHBUQVOZARDKIL-RQXXJAGISA-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 499.92, ALogP 1.33, HBA 11, HBD 4, PSA 162.57, QED 0.32
Compound (SMILES): CC(=O)N1CCc2ccc(Cl)cc21
InChIKey: XFRSLHFDUNREPH-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human recombinant Notum (81 to T451 residues) expressed in HEK293S cells using OPTS as substrate incubated for 40 mins by microplate reader analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 195.65, ALogP 2.25, HBA 1, HBD 0, PSA 20.31, QED 0.62
Compound (SMILES): Cn1ccc2cc(CNC(=O)N3CC(COc4ccc(F)c(F)c4)C3)ccc21
InChIKey: VQKFUEGRTDQOMX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulator activity at human alpha7 nAChR expressed in Flp-In HEK293 cells assessed as increase in calcium influx incubated for 10 mins by fluorescence based analysis
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 385.41, ALogP 3.68, HBA 3, HBD 1, PSA 46.5, QED 0.73
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCN(Cc2ccc(OC)cc2)C[C@@H]1F
InChIKey: VMVPBIZAVRWGHU-RBUKOAKNSA-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 = 363.6 nM (pChEMBL 6.440000057220459)
Descriptors: MW 411.48, ALogP 2.96, HBA 5, HBD 3, PSA 82.28, QED 0.58
Compound (SMILES): COc1ccc(C(=O)N2CCN(C(=O)c3ccc(CNc4n[nH]c5ccccc45)cc3)CC2)c(Cl)c1
InChIKey: FVZSQWNXOQJHRD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ULight-4E-BP1 peptide as substrate incubated for 90 mins in presence of ATP by Lance ultra assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 503.99, ALogP 4.44, HBA 5, HBD 2, PSA 90.56, QED 0.41
Compound (SMILES): C[C@H]1CC2(CCN(c3ccc(C(=O)N4CCN(C5CN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)C5)CC4)cc3)CC2)CN1c1ccc(C#N)c(Cl)c1
InChIKey: WBMJNGGUHCHFHY-YTCZSSRZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Induction of androgen receptor degradation in human VCaP cells incubated for 24 hrs by Western blot analysis
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 789.34, ALogP 4.14, HBA 10, HBD 1, PSA 140.61, QED 0.36
Compound (SMILES): COC(=O)COc1cccc(Cn2ccc(-c3cc(-c4cccc(C#N)c4C)nc(N)n3)cc2=O)c1
InChIKey: YPCTXNWUBLPMBG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in HEK293 cells assessed as inhibition of NECA-induced cAMP accumulation pretreated for 30 mins followed by NECA induction by GloSensor assay
Measurement: IC50 = 1155 nM (pChEMBL 5.940000057220459)
Descriptors: MW 481.51, ALogP 3.33, HBA 9, HBD 1, PSA 133.12, QED 0.4
Compound (SMILES): CNC(=O)[C@@H]1CC[C@@H](n2c(-c3ccc4cnccc4c3)nc3ccc(C(=O)NCc4cccc(C(N)=O)c4)cc32)C1
InChIKey: UOCCUBNXBUXTNS-ZEQKJWHPSA-N
Target: Bone morphogenetic protein receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13873
Assay: Inhibition of recombinant C-terminal 6His-tagged human BMPR2 (188 to 517 residues) expressed in Escherichia coli Rosetta assessed as apparent inhibition constant using ATP as substrate incubated for 30 mins by Morrison plot analysis
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 546.63, ALogP 4.37, HBA 6, HBD 3, PSA 132, QED 0.28
Compound (SMILES): Cl.Cl.Fc1ccc2[nH]c3c(c2c1)CCCC3NCC1CCNCC1
InChIKey: HFADBXRYRIAHPK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to biotinylated BRD3-ET domain (unknown origin) expressed in Escherichia coli Rosetta (DE3) pLysS assessed as dissociation constant at 4 degreeC by SPR analysis
Measurement: Kd = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 301.41, ALogP 3.27, HBA 2, HBD 3, PSA 39.85, QED 0.81
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC(n3c(CCO)cc4ccccc43)CC2)CC1
InChIKey: IOGDKVPBHYKTLL-TYKWCNGQSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human NOP expressed in CHO cells membrane incubated for 60 mins by beta liquid scintillation counting method
Measurement: Ki = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 368.57, ALogP 5.03, HBA 3, HBD 1, PSA 28.4, QED 0.8
Compound (SMILES): Cc1[nH]nc(-c2ccnc(N3CCOCC3)c2)c1-c1ccc(N2CCC3(CCOCC3)C2)cc1
InChIKey: DJWGKYTXNGNPLC-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wildtype full length LRRK2 (unknown origin)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 459.59, ALogP 4.29, HBA 6, HBD 1, PSA 66.51, QED 0.63
Compound (SMILES): Cc1csc2c(N[C@@H](C)CN3CCN(S(=O)(=O)c4cnc(-c5ccccc5)s4)CC3)ncnc12
InChIKey: RMCOMZPEYYHXRW-KRWDZBQOSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Antagonist activity at human LPA2 receptor expressed in CHO cells assessed as inhibition of LPA-induced calcium mobilization pretreated for 15 mins followed by LPA stimulation by FLIPR analysis
Measurement: IC50 = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 514.7, ALogP 3.93, HBA 9, HBD 1, PSA 91.32, QED 0.4
Compound (SMILES): COc1ccc(Cn2cccn2)nc1-c1cccc(F)c1
InChIKey: DQRFWMHUTYPRNI-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 283.31, ALogP 3.14, HBA 4, HBD 0, PSA 39.94, QED 0.74
Compound (SMILES): COc1ccc(Sc2c[nH]c3c(=O)[nH]cnc23)c(/C=C/P(=O)([O-])[O-])c1.[Na+].[Na+]
InChIKey: GOBIRGKQQSVRIR-SFKRKKMESA-L
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human recombinant PNP expressed in Escherichia coli incubated for 10 mins
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 379.33, ALogP 2.56, HBA 5, HBD 4, PSA 128.3, QED 0.5
Compound (SMILES): Cc1cc(S(=O)(=O)N[C@H](C)C2CCN(C)CC2)c(F)cc1NC(=O)c1ccccc1C
InChIKey: JJGXKVOJJIZPOS-QGZVFWFLSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity against CCR8 (unknown origin) expressed in CHO-K1 cells preincubated for 1 hr followed by CCL1 addition measured after 24 hrs by ONE-Glo assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 447.58, ALogP 3.7, HBA 4, HBD 2, PSA 78.51, QED 0.71
Compound (SMILES): CNC(=O)/C=C/c1cc(/C=C/c2cc(O)cc(O)c2)ccc1O
InChIKey: DYVDPRMHXIYJBD-QGZVWANCSA-N
Target: E3 ubiquitin-protein ligase pellino homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96FA3
Assay: Binding affinity to PELI1 FHA domain (unknown origin) expressed in Escherichia coli BL21(DE3) competent cell measured after 1 min by fluorescence quenching assay
Measurement: Kd = 42300 nM (pChEMBL 4.369999885559082)
Descriptors: MW 311.34, ALogP 2.73, HBA 4, HBD 4, PSA 89.79, QED 0.52
Compound (SMILES): Cc1n[nH]c2c1[C@@H](O)[C@H](n1nnc3ccccc31)[C@@H](C1CCCCCC1)N2
InChIKey: UXDOPXOGNMKKNM-GUDVDZBRSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Chaperone activity at GCase N370S GBA mutant in patient derived fibroblast cells using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate incubated for 5 days by fluorescence based analysis
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 366.47, ALogP 3.5, HBA 6, HBD 3, PSA 91.65, QED 0.6
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2ccc(OCCCc3ccccc3)cc2)SC1=S
InChIKey: OYGNTHCMDNBJTP-AQTBWJFISA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant AKR1B1 expressed in Escherichia coli BL21(DE3)pLysS using L-idose as substrate by NADPH oxidation based absorbance analysis
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 413.52, ALogP 3.98, HBA 5, HBD 1, PSA 66.84, QED 0.4
Compound (SMILES): CC(F)(F)COc1sc(S(C)(=O)=O)c2c1CC(F)(F)[C@H]2O
InChIKey: HFDGCNLVEOCGGG-ZETCQYMHSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to human recombinant HIF-2alpha (240 to 350 residues) assessed as as dissociation constant by ITC analysis
Measurement: Kd = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 348.34, ALogP 2.41, HBA 5, HBD 1, PSA 63.6, QED 0.85
Compound (SMILES): O=C1c2[nH]nc(-c3cccc4[nH]c(=O)oc34)c2C(c2cccc(OC3CCC(F)(F)CC3)c2)N1CC1CC1
InChIKey: LDPZTCGLRXGUGC-UHFFFAOYSA-N
Target: Phosphatidylserine synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48651
Assay: Inhibition of C-terminal HA-tagged and N-terminal FLAG-tagged PTDSS1 (unknown origin) expressed in baculovirus-infected Sf9 insect cell membranes using L-[14C(U)]-serine as substrate incubated for 20 mins and measured by scintillation counter method
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 520.54, ALogP 5.42, HBA 5, HBD 2, PSA 104.22, QED 0.35
Compound (SMILES): O=C(c1cn(CCOc2ccc(F)cc2)c2ccc(Br)cc12)C(F)(F)F
InChIKey: KRXZZNKXNVLOLZ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human BXPC-3 cells assessed as reduction in IFNgamma induced kynurenine level incubated for 48 hrs by LC-MS analysis
Measurement: IC50 = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 430.19, ALogP 5.37, HBA 3, HBD 0, PSA 31.23, QED 0.4
Compound (SMILES): O=c1ccccn1-c1ccc(N[C@H]2CC[C@H](Nc3ncc(OC(F)F)cn3)C2)nc1
InChIKey: NCHUWRLOTSAFFN-KBPBESRZSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Surface Plasmon Resonance (SPR) Assay: Surface plasmon resonance data was collected on a Biacore T200 or 3000 system (GE Healthcare) at 25° C. Streptavidin was immobilized on a CMS (GE Healthcare) or CMD500d sensor chip (XanTec Bioanalytics) using standard amine-coupling chemistry at 25° C. with HBS-N (10 mM HEPES, 0.15 M NaCl, pH 7.4) as the running buffer. Briefly, the carboxymethyl dextran surface was activated with a 12 min injection of a 1:1 ratio of 0.4 M 1-ethyl-3-(3-dimethylaminopropyl) carbodiimide hydrochloride (EDC)/0.1 M N-hydroxy succinimide (NHS) at a flow rate of 10 μL/min. For capture of streptavidin, protein was diluted to 0.2 mg/mL in 10 mM sodium acetate (pH 4.5) and captured by injecting 100 μL onto the activated chip surface. Residual activated groups were blocked with a 7 min injection of 1 M ethanolamine (pH 8.5). Avi-tagged PCSK9 protein was captured on the streptavidin surface by injection of 150 μL of protein diluted to 16 μg/mL in HBS-N, 0.05% tween-20, 0.1 mM CaCl2. Typical surface densities obtained were 8000-10000 RU. SPR binding data were obtained using an appropriate dilution series of each compound at a flow rate of 30 μL/ min, with a capture time of 100 s and dissociation times of 300 s. Running buffer for compound binding studies was HBS-N, 0.05% tween-20, 0.1 mM CaCl2, 4% DMSO. Data were corrected for DMSO excluded volume effects. All data were double-referenced for blank injections and reference surface using standard processing procedures and data processing and kinetic fitting were performed using Scrubber software, version 2.0c (BioLogic Software).
Measurement: Kd < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 414.42, ALogP 3.07, HBA 8, HBD 2, PSA 93.96, QED 0.61
Compound (SMILES): CCS(=O)(=O)Nc1nccc(C(C)(C)C(=O)Nc2ccc(-c3cncc(OC)n3)cc2F)n1
InChIKey: PWRQEXKMYUJJDT-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 474.52, ALogP 2.76, HBA 8, HBD 2, PSA 136.06, QED 0.51
Compound (SMILES): O=C(c1ccccc1)C(Cc1ccccc1)C(=O)c1ccccc1
InChIKey: OBFPJGNSAPBZHO-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 (1 to 118 residues) (unknown origin) assessed as inhibition constant incubated for 1 hr measured by fluorescence polarization assay
Measurement: Ki = 25790 nM (pChEMBL 4.590000152587891)
Descriptors: MW 314.38, ALogP 4.61, HBA 2, HBD 0, PSA 34.14, QED 0.49
Compound (SMILES): COC(=O)/C=C/CNC(=O)c1cc2c([nH]c1=O)CCC2
InChIKey: OXSXWJOEUNMOPW-ZZXKWVIFSA-N
Target: E3 ubiquitin-protein ligase RNF31 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EP0
Assay: Binding affinity to HOIP (unknown origin) assessed as dissociation constant
Measurement: Kd > 400000 nM (pChEMBL 3.3980000019073486)
Descriptors: MW 276.29, ALogP 0.32, HBA 4, HBD 2, PSA 88.26, QED 0.61
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)NC4CCN(CCO)CC4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: OOVWVMNOAHXDHJ-RQXXJAGISA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 486.53, ALogP -1.39, HBA 12, HBD 5, PSA 176.81, QED 0.28
Compound (SMILES): CCC(C(=O)Nc1ccc2nn(C)cc2c1)n1cc(OC)c(-c2cc(Cl)ccc2-c2cc(C(F)F)on2)cc1=O
InChIKey: YPTNTTHZSPASJM-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition Assay: The factor XIa inhibition of the substances according to the invention is determined using a biochemical test system which utilizes the reaction of a peptidic factor XIa substrate to determine the enzymatic activity of human factor XIa. Here, factor XIa cleaves from the peptic factor XIa substrate the C-terminal aminomethylcoumarin (AMC), the fluorescence of which is measured. The determinations are carried out in microtitre plates.Test substances are dissolved in dimethyl sulphoxide and serially diluted in dimethyl sulphoxide (3000 μM to 0.0078 μM; resulting final concentrations in the test: 50 μM to 0.00013 μM). In each case 1 μl of the diluted substance solutions is placed into the wells of white microtitre plates from Greiner (384 wells). 20 μl of assay buffer (50 mM of Tris/HCl pH 7.4; 100 mM of sodium chloride; 5 mM of calcium chloride; 0.1% of bovine serum albumin) and 20 μl of factor XIa from Kordia (0.45 nM in assay buffer) are then added successively. After 15 min of incubation, the enzyme reaction is started by addition of 20 μl of the factor XIa substrate Boc-Glu(OBzl)-Ala-Arg-AMC dissolved in assay buffer (10 μM in assay buffer) from Bachem, the mixture is incubated at room temperature (22° C.) for 30 min and fluorescence is then measured (excitation: 360 nm, emission: 460 nm).
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 567.98, ALogP 6.25, HBA 8, HBD 1, PSA 104.18, QED 0.24
Compound (SMILES): COc1cc2c(C(=O)N3CCCCC3)cn(-c3ccc4scc(C)c4c3)c(=O)c2cc1OC
InChIKey: ZRKMKNOXCKBHKI-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1C0
Assay: Antagonist activity at human LPA5 receptor expressed in RH7777 cells assessed as inhibition of EC80 concentration of hexadecyl LPA-induced calcium mobilization incubated for 15 mins by FLIPR method
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 462.57, ALogP 5.16, HBA 6, HBD 0, PSA 60.77, QED 0.42
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(OC5CCN(C)CC5)c(C(F)(F)F)c4)c(F)c3)c2cc1OC
InChIKey: CFSKUYYTFCNGJX-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 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 614.6, ALogP 7.32, HBA 7, HBD 2, PSA 94.18, QED 0.2
Compound (SMILES): CCCCNc1nnc(SCC(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)s1
InChIKey: XYLKBLIJLBPBQW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 424.53, ALogP 4, HBA 10, HBD 2, PSA 122.94, QED 0.23
Compound (SMILES): CN(C)CCn1ccc2cc(Nc3nccc(-n4ccnc4-c4cccc(F)c4)n3)ccc21
InChIKey: YIMQETKGPKMMKI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) using polyE4Y1 as substrate incubated for 5 mins with compound followed by substrate addition measured after 60 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 441.51, ALogP 4.73, HBA 7, HBD 1, PSA 63.8, QED 0.4
Compound (SMILES): O=C(NO)c1ccc(CNC(=O)c2ccccc2)cc1
InChIKey: RFZCNTRPTAESFB-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length N-terminal GST-tagged human recombinant HDAC6 (1 to 1215 residues) expressed in Sf9 cells using ZMAL as fluorogenic substrate incubated for 90 mins by microplate reader analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 270.29, ALogP 1.74, HBA 3, HBD 3, PSA 78.43, QED 0.58
Compound (SMILES): COc1cc(OC)c2c(=O)[nH]c(-c3ccc(N4CCN(C)CC4)cc3)nc2c1
InChIKey: RVCUXKFESITCJF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 5040 nM (pChEMBL 5.300000190734863)
Descriptors: MW 380.45, ALogP 2.36, HBA 6, HBD 1, PSA 70.69, QED 0.75
Compound (SMILES): COC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@@H](N)c1cccs1
InChIKey: JQBDZKHESMQYIN-LSJOCFKGSA-N
Target: Xaa-Pro dipeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P12955
Assay: Inhibition of recombinant human PEPD using Ala-Pro as substrate assessed as alanine release by measuring increase in fluorescense signal by fluorescence based analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 298.36, ALogP 0.27, HBA 6, HBD 2, PSA 92.86, QED 0.78
Compound (SMILES): CN(C)C(=O)c1cccc2c1CN(C[C@]1(O)CCN(C(=O)Cc3c[nH]c4ccccc34)CC13CCCC3)C2=O
InChIKey: FLKKTJUJPXNEQU-WJOKGBTCSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal 6-His tagged human USP19 (1 to 1290 residues) using Ub-Rh110MP as substrate by fluorescence based assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 528.65, ALogP 3.59, HBA 4, HBD 2, PSA 96.95, QED 0.53
Compound (SMILES): CNC(=O)c1cc(Br)cc([N+](=O)[O-])c1N[C@@H]1CCCC[C@@H]1NC(=O)c1cncc2ccccc12
InChIKey: BPLNOSFMIIASSJ-UXHICEINSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 MPro
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 526.39, ALogP 4.42, HBA 6, HBD 3, PSA 126.26, QED 0.32
Compound (SMILES): COc1cccc2c1Sc1ccccc1C=C2OP(=O)([O-])OC1CCOC1.[Na+]
InChIKey: OQOAWGPMKANQDL-UHFFFAOYSA-M
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of 6-OAU induced calcium response incubated for 10 mins by calcium mobilization assay
Measurement: IC50 = 3990 nM (pChEMBL 5.400000095367432)
Descriptors: MW 406.4, ALogP 4.58, HBA 6, HBD 1, PSA 74.22, QED 0.73
Compound (SMILES): O[C@@H]1[C@H](O)C=C[C@H]1Cn1cnc2c(NCc3cccc(Cl)c3)nc(Cl)nc21
InChIKey: RNPQPLSTVXUPEH-LNSITVRQSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to PPARdelta (unknown origin) assessed as inhibition constant by TR-FRET based LanthaScreen competitive binding assay
Measurement: Ki = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 406.27, ALogP 2.65, HBA 7, HBD 3, PSA 96.09, QED 0.45
Compound (SMILES): Cc1[nH]nc(-c2ccncc2)c1-c1ccc(N2CC3(C2)CS(=O)(=O)C3)c(C2CC2)c1
InChIKey: WESVMLXVRPRAJO-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wildtype full length LRRK2 (unknown origin)
Measurement: IC50 = 942 nM (pChEMBL 6.03000020980835)
Descriptors: MW 420.54, ALogP 3.56, HBA 5, HBD 1, PSA 78.95, QED 0.7
Compound (SMILES): COc1ccc(C(CCc2c[nH]cn2)c2ccc(OC)cc2)cc1
InChIKey: GNCKACFWLLJVLO-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 = 8590.14 nM (pChEMBL 5.070000171661377)
Descriptors: MW 322.41, ALogP 4.19, HBA 3, HBD 1, PSA 47.14, QED 0.71
Compound (SMILES): O=C1C(Cc2ccc[nH]2)c2ccccc2N1c1c(Cl)cccc1Cl
InChIKey: BLHUVNSHNGECCL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown orgin) using arachidonic acid as substrate incubated for 10 mins by colorimetric assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 357.24, ALogP 5.33, HBA 1, HBD 1, PSA 36.1, QED 0.68
Compound (SMILES): C[C@@H]1COCCN1c1cc(N2CCCC[C@@H]2C(F)(F)F)[nH]c(=O)c1
InChIKey: IARAUFAUVKBTEM-DGCLKSJQSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Binding affinity to VPS34 (unknown origin) assessed as dissociation constant by KINOMEscan analysis
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 345.36, ALogP 2.52, HBA 4, HBD 1, PSA 48.57, QED 0.89
Compound (SMILES): C[C@]12C[C@@H]3C[C@](C)(C1)C[C@@](NC(=O)Nc1ccc(CN4CCCC(C(=O)N5CCCN(C(=O)C6CC6)CC5)C4)cc1F)(C3)C2
InChIKey: KPIWENJFYBHLJG-LKOMFGNZSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse soluble epoxide hydrolase using PHOME as substrate assessed as 6-methoxynaphthaldehyde product formation preincubated with compound for 10 mins followed by substrate addition and measured by fluorescence based analysis
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 607.82, ALogP 5.38, HBA 4, HBD 2, PSA 84.99, QED 0.46
Compound (SMILES): Nc1ccc(-c2cc3cccnc3[nH]2)cc1
InChIKey: MYNOBOHLKISPNP-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin) using MBP substrate incubated for 2 hrs by ADP-Glo kinase function assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 209.25, ALogP 2.81, HBA 2, HBD 2, PSA 54.7, QED 0.61
Compound (SMILES): CN1CC[C@@H](C(=O)Nc2ccc([As](O)O)cc2)C1
InChIKey: WPSDNMUBZQNFOW-SECBINFHSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of human PKM2 assessed as ATP production incubated for 10 mins by Celltiter-glo luminescent analysis
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 312.2
Compound (SMILES): Fc1ccc(COc2cccc(CNCc3ccccc3)c2)cc1
InChIKey: BGNQRAQMQKZMES-UHFFFAOYSA-N
Target: N-acetyltransferase Eis (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WFK7
Assay: Inhibition of wild-type Mycobacterium tuberculosis Eis expressed in Escherichia coli BL21(DE3) cells incubated for 5 mins by Ellman's method
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 321.4, ALogP 4.69, HBA 2, HBD 1, PSA 21.26, QED 0.68
Compound (SMILES): COc1cccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2cc(N)cc(Oc3cccnc3)c2)c1
InChIKey: JIYCPZLBYSJYQC-UHFFFAOYSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P62509
Assay: Inverse agonist activity at Gal4-tagged mouse ERR-gamma LBD transfected in HEK293T cells co-expressing FR-luc assessed as inhibition of transcriptional activity incubated for 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 2910 nM (pChEMBL 5.539999961853027)
Descriptors: MW 477.52, ALogP 5.57, HBA 7, HBD 2, PSA 104.29, QED 0.3
Compound (SMILES): Nc1nc2c(-c3ccc(S(=O)(=O)NC[C@H]4CCNC4)c(S(N)(=O)=O)c3-c3nnn[nH]3)cccc2s1
InChIKey: OGNUJWGQKZUPQB-JTQLQIEISA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of NDM1 (unknown origin)
Measurement: IC50 = 0.033 nM (pChEMBL 10.479999542236328)
Descriptors: MW 535.64, ALogP 0.26, HBA 11, HBD 5, PSA 211.73, QED 0.22
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2cccs2)n2c(nc3cc(F)ccc32)N1
InChIKey: OKMINFBVWPOYHB-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2BAR expressed in HEK293 cell membrane assessed as inhibition constant incubated for 30 mins by competitive binding assay
Measurement: Ki = 668 nM (pChEMBL 6.170000076293945)
Descriptors: MW 371.44, ALogP 4.48, HBA 6, HBD 1, PSA 56.15, QED 0.69
Compound (SMILES): C[C@H](CO)Nc1nc(SCC2CCC2)nc2[nH]nnc12
InChIKey: SWJXLTCZFNFAIB-SSDOTTSWSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 in human CD4 cells by fluorescence based calcium mobilization assay
Measurement: IC50 = 4160 nM (pChEMBL 5.380000114440918)
Descriptors: MW 294.38, ALogP 1.43, HBA 7, HBD 3, PSA 99.61, QED 0.55
Compound (SMILES): O=C(Nc1cccc2ncn(Cc3cccc(C(F)(F)F)c3)c(=O)c12)c1cc(Cl)c(O)c(Cl)c1
InChIKey: AZLYYNIXTDGFFV-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 508.28, ALogP 5.73, HBA 5, HBD 2, PSA 84.22, QED 0.37
Compound (SMILES): C=CC(=O)N1CC[C@@H](N2N=C(Nc3ccc(Oc4ccccc4)cc3)c3c[nH]c4ncnc2c34)C1
InChIKey: CMFVTAHMZDUCJB-GOSISDBHSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) incubated for 140 mins in presence of ATP and [gamma-33p] ATP by hotspot assay
Measurement: IC50 = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 465.52, ALogP 4.13, HBA 7, HBD 2, PSA 98.74, QED 0.43
Compound (SMILES): CC(C)(C)OC(=O)n1cc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OCC[N+](C)(C)C)c2ccccc21.[I-]
InChIKey: AFUDYWDUMXPXIM-YNMZEGNTSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate and measured for 60 secs by Ellman's method
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 612.75, ALogP 6.12, HBA 7, HBD 1, PSA 95.86, QED 0.14
Compound (SMILES): COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@]2(CN(C)c3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
InChIKey: AMSZYZPTYQFKPO-ULWUHOHFSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (1 to 118 residues)/p53 (unknown origin) interaction expressed in Escherichia coli BL21(DE3) cells assessed as inhibition constant incubated for 1.5 hrs by competitive fluorescence polarization assay
Measurement: Ki = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 614.54, ALogP 6.73, HBA 5, HBD 3, PSA 90.9, QED 0.29
Compound (SMILES): CC(C(=O)O)c1ccc(-c2ccc3ccccc3c2)c(C(F)(F)F)c1
InChIKey: YMSZFTNNHNTUJW-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 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 344.33, ALogP 5.71, HBA 1, HBD 1, PSA 37.3, QED 0.66
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(Cn2nc(-c3ccc(CN4CCCC4)cc3)ccc2=O)cc1
InChIKey: FZWSSGAIBAOWFS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using [Lys(Ac)9]-Histone H3(1-21)-GGK (Biotin) incubated for 30 mins by dual fluorescence assay
Measurement: IC50 = 107.5 nM (pChEMBL 6.96999979019165)
Descriptors: MW 479.58, ALogP 4.39, HBA 6, HBD 2, PSA 93.25, QED 0.38
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CS)C(N)=O
InChIKey: OAPOXUNWFDOPIW-FSWNHCJHSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of rat alpha2/beta2 nAChR expressed in Stage V-VI Xenopus laevis Oocytes assessed as inhibition of acetylcholine-induced current in presence of acetylcholine by electrophysiological recording
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1362.61
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc(Cl)c(C(=O)NCc3cn(-c4cc(Cl)ccn4)nn3)c2)cc1
InChIKey: WFQJXXSXHIWRFT-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z1M0
Assay: Antagonist activity at mouse P2X7 receptor expressed in HEK293 cells assessed as inhibition of ATP-induced receptor pore formation by propidium iodide dye uptake based fluorescence analysis
Measurement: IC50 = 99.1 nM (pChEMBL 7)
Descriptors: MW 502.38, ALogP 3.97, HBA 7, HBD 1, PSA 106.84, QED 0.43
Compound (SMILES): Nc1c(C(=O)N/N=C/c2ccccc2)cnn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: GROWJVVYZNHPQX-KEBDBYFISA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 (unknown origin) using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition measured after 2 mins by ELISA method
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 384.42, ALogP 0.87, HBA 7, HBD 3, PSA 145.46, QED 0.44
Compound (SMILES): COC(=O)c1ccc(Nc2nc(Oc3c(Cl)cccc3Cl)nc(-c3ccc(OC)cc3)n2)cc1
InChIKey: AFFNVOKXWIBGRZ-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 = 64.3 nM (pChEMBL 7.190000057220459)
Descriptors: MW 497.34, ALogP 6.18, HBA 8, HBD 1, PSA 95.46, QED 0.3
Compound (SMILES): O=C(Nc1cncnc1)Nc1cc(F)cc(-c2n[nH]c3ncc(-c4cccc(CN5CCOCC5)c4)cc23)c1
InChIKey: YBEOYRNYXGUXMP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Displacement of kinase tracer 236 from human recombinant PLK4 incubated for 60 mins by LanthScreen Eu kinase binding assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 524.56, ALogP 4.7, HBA 7, HBD 3, PSA 120.95, QED 0.29
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(F)cc3F)nc3c2cnn3C2CCN(CC3CC4(C3)CN(c3ccc5c(c3)C(=O)N(C3CCC(=O)NC3=O)C5=O)C4)CC2)n[nH]1
InChIKey: FVKGCUZJWJQBCU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 (unknown origin) incubated for 1 hr in presence of kinase tracer 236 by FRET assay
Measurement: IC50 = 42.3 nM (pChEMBL 7.369999885559082)
Descriptors: MW 804.86, ALogP 4.45, HBA 13, HBD 4, PSA 186.37, QED 0.15
Compound (SMILES): Cc1noc(C)c1COc1ccccc1C(=O)NCc1ccccc1
InChIKey: HOKPLOVJMNCCSD-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of AKR1C1 (unknown origin) incubated for 10 mins by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.39, ALogP 3.8, HBA 4, HBD 1, PSA 64.36, QED 0.74
Compound (SMILES): Cc1cc(NC(=O)c2cnc(S(=O)(=O)NCCN(C)C)cn2)c2ncccc2c1
InChIKey: KNBJWZDSDIRQRV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human sigma 1 receptor transfected in human HEK293T cells assessed as inhibition constant by radioligand competition binding assay
Measurement: Ki = 508 nM (pChEMBL 6.289999961853027)
Descriptors: MW 414.49, ALogP 1.43, HBA 7, HBD 2, PSA 117.18, QED 0.6
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4nnc(CN5CCC(F)(F)CC5)o4)cc3OC)nc2N1C1CCCC1
InChIKey: YBDPCQOHDIWBHK-OAQYLSRUSA-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 = 1.07 nM (pChEMBL 8.970000267028809)
Descriptors: MW 582.66, ALogP 5.01, HBA 10, HBD 1, PSA 112.75, QED 0.39
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)ncc1F)N1[C@H]2CC[C@@H]1c1c[nH]c(=O)cc1C2
InChIKey: HGAPCJAFHAZDKF-TVQRCGJNSA-N
Target: G-protein coupled receptor 65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IYL9
Assay: Antagonist activity at recombinant human GPR65 expressed in human 1321N1 cells assessed as reduction in cAMP level incubated for 30 mins by HTRF assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 382.32, ALogP 3.22, HBA 3, HBD 2, PSA 78.09, QED 0.74
Compound (SMILES): CN(C)CCCOc1ccc(-c2ccc3ncn(-c4ccc5c(c4)N(S(C)(=O)=O)CC5)c3c2)cn1
InChIKey: RFBKNCGADRVFFD-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of human ATM kinase using p53 as substrate by FRET assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 491.62, ALogP 3.74, HBA 7, HBD 0, PSA 80.56, QED 0.35
Compound (SMILES): CN(C)CCCN1C(=O)CSC1c1ccccc1F.Cl
InChIKey: WHMXDESGWMBHBW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Anopheles gambiae
UniProt: Q869C3
Assay: Inhibition of recombinant Anopheles gambiae AchE1 using acetylthiocholine iodide as substrate by spectrophotometric Ellman's method
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 282.38, ALogP 2.35, HBA 3, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): Cc1c(-c2ccccc2)cccc1N1C(=O)c2ccc(CNCCNS(C)(=O)=O)cc2C1=O
InChIKey: CCQRYJIPHBVMJI-UHFFFAOYSA-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 = 968.3 nM (pChEMBL 6.010000228881836)
Descriptors: MW 463.56, ALogP 3.1, HBA 5, HBD 2, PSA 95.58, QED 0.4
Compound (SMILES): O=C(O)Cc1cccc(NS(=O)(=O)c2ccc(C(=O)Nc3nc(-c4ccccc4)cs3)cc2)c1
InChIKey: MSOJBSJWCCDBLL-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of PHGDH (unknown origin) preincubated for 30 mins followed by substrate addition and measured after 5 mins
Measurement: IC50 = 7890 nM (pChEMBL 5.099999904632568)
Descriptors: MW 493.57, ALogP 4.49, HBA 6, HBD 3, PSA 125.46, QED 0.33