lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nc(N)c(-c2ccc(NCc3ccc(OCCF)cc3)cc2)c(COCc2ccccc2)n1
InChIKey: NHKPNCWGZDAUHG-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin from human GHSR assessed as inhibition constant by competitive binding assay
Measurement: Ki = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 473.55, ALogP 4.99, HBA 7, HBD 3, PSA 108.31, QED 0.28
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](Cc1ccncc1)NC(=O)CNC(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)C(=O)O)C(=O)Nc1ccc(C(=O)N2CCN(C(=O)[C@@H](N)CCN)CC2)cc1
InChIKey: ZKHAFYWOZKBOQW-FCKLSXKDSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of recombinant human MMP7 assessed as enzyme activity by measuring fluorescence using fluorogenic peptide substrate
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 995.48, ALogP 1.24, HBA 12, HBD 8, PSA 305.42, QED 0.08
Compound (SMILES): CN1C(=O)C(=O)N(CC(=O)c2cccs2)C1=O
InChIKey: RORWTTKRWXIHGJ-UHFFFAOYSA-N
Target: Pyruvate carboxylase (SINGLE PROTEIN), Staphylococcus aureus (strain Mu50 / ATCC 700699)
UniProt: A0A0H3JRU9
Assay: Inhibition of Staphylococcus aureus pyruvate carboxylase by FVB based high-throughput fixed time assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 252.25, ALogP 0.35, HBA 5, HBD 0, PSA 74.76, QED 0.44
Compound (SMILES): O=C(O)C[C@@H]1[C@@H](C(=O)O)NC[C@@H]1n1nncc1-c1ccc(F)cc1F
InChIKey: LIOCHJFMKBEBNC-CHIMOYNISA-N
Target: Glutamate receptor ionotropic, kainate 5 (SINGLE PROTEIN), Mus musculus
UniProt: Q61626
Assay: Displacement of [3H]-kainate from mouse GluK5 expressed in Sf9 cell membrane incubated for 2 hrs by scintillation counting method
Measurement: Ki = 5350 nM (pChEMBL 5.269999980926514)
Descriptors: MW 352.3, ALogP 0.91, HBA 6, HBD 3, PSA 117.34, QED 0.73
Compound (SMILES): OC(COc1ccc2c(c1)CCC2)CN1CCN(c2ccccc2)CC1
InChIKey: UHIAMVPZHAVSRX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cell membranes incubated for 1 hr by Microbeta Topcount instrument based analysis
Measurement: Ki = 587 nM (pChEMBL 6.230000019073486)
Descriptors: MW 352.48, ALogP 2.74, HBA 4, HBD 1, PSA 35.94, QED 0.87
Compound (SMILES): CCCCCn1ccc2cc(-c3cc(=O)c4c(O)cc(O)cc4o3)ccc21
InChIKey: HUTZCEAMSYTAJU-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of recombinant human ATXbeta using LPC18:1 as substrate measured every 60 sec for 50 mins by choline release assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 363.41, ALogP 5.02, HBA 5, HBD 2, PSA 75.6, QED 0.49
Compound (SMILES): O=C(CCCCCCc1ccc(-c2sc3cc(O)ccc3c2C(=O)c2ccc(OCCN3CCCCC3)cc2)cc1)NO
InChIKey: GKOVXGYVBXHCOW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Ac-Val-Gly-(NAc)Lys-AMC as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 600.78, ALogP 7.37, HBA 7, HBD 3, PSA 99.1, QED 0.06
Compound (SMILES): C/C(=N\N=c1/[nH]c2cc(F)c(F)cc2n1C)c1ccc(F)cn1
InChIKey: QPBNFTTUAKVEKN-ODCIPOBUSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Agonist activity at EDNRA (unknown origin) by calcium flux assay
Measurement: EC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 319.29, ALogP 2.64, HBA 4, HBD 1, PSA 58.33, QED 0.57
Compound (SMILES): Cc1ccc(NC2CNC2)cc1CN(C)[C@H](C)c1cccc2ccccc12
InChIKey: ZVSVEKCOKVJORS-GOSISDBHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal His-tagged SARS-CoV-2 BetaCoV/Wuhan/WIV04/2019 PLpro expressed in Escherichia coli BL21 (DE3) cells preincubated for 30 mins followed by substrate addition and measured after 1 hrs by FRET assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 359.52, ALogP 4.72, HBA 3, HBD 2, PSA 27.3, QED 0.67
Compound (SMILES): Cc1ncc(CNc2ncnc3c2sc2ncc(Cl)c(C)c23)cn1.Cl
InChIKey: BJKLLKMJXWIEQY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO cells co-expressing chimeric Gqi5 in presence of acetylcholine by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 356.84, ALogP 3.91, HBA 7, HBD 1, PSA 76.48, QED 0.6
Compound (SMILES): Nc1c2c(nc3ccc(Oc4ccccc4)cc13)CCCC2
InChIKey: RFKHKOZYFWZDAJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by spectrophotometric Ellman's method
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 290.37, ALogP 4.49, HBA 3, HBD 1, PSA 48.14, QED 0.76
Compound (SMILES): Cc1ccc(N2CCN(C)CC2)cc1C(=O)N[C@H](C)c1cc(-c2cnn(C)c2)cc(-c2cccs2)c1
InChIKey: PUXPFTXPENNJBF-OAQYLSRUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease using Z-RLRGG-AMC as fluorogenic substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by plate reader assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 499.68, ALogP 5.37, HBA 6, HBD 1, PSA 53.4, QED 0.39
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4c(-c5ccnc6[nH]ccc56)coc4c3)cc2)CC1
InChIKey: KVLSZJPFQDRDPI-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Inhibition of human ALK1 using casein as substrate in presence of [gamma-33P]ATP and 10 uM ATP by radiometric assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 409.49, ALogP 4.79, HBA 5, HBD 1, PSA 61.19, QED 0.46
Compound (SMILES): CCCCC(NC(=O)c1[nH]c2c(c1C)C(=O)CC(C)(C)C2)C(=O)Nc1ccc(CCN2CCOCC2)cc1
InChIKey: UKADGRMLLXXBGY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 522.69, ALogP 4.28, HBA 5, HBD 3, PSA 103.53, QED 0.43
Compound (SMILES): O=C(c1ccccc1[N+](=O)[O-])[C@H]1[C@H](c2cn(-c3ccccc3)nc2-c2ccccc2)[C@@H]2CC3CCCCC3N2[C@]12C(=O)Nc1ccc(Cl)cc12
InChIKey: NHXUMHPIKLWBMN-HQLDUVTQSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) by luminescence kinase assay
Measurement: IC50 = 80.2 nM (pChEMBL 7.099999904632568)
Descriptors: MW 684.2, ALogP 8.18, HBA 7, HBD 1, PSA 110.37, QED 0.11
Compound (SMILES): O=C(O)CCCSc1nc(Nc2ccc(C3CC3)c3ccccc23)c2sccc2n1
InChIKey: QCYFDOOWTYKXND-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in HEK293T cells using 14C- uric acid assessed as uric acid absorption by measuring intracellular liquid radiation value by liquid scintillation counting analysis
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 435.57, ALogP 6.42, HBA 6, HBD 2, PSA 75.11, QED 0.19
Compound (SMILES): C[C@H](NC(=O)[C@H](CC(=O)NCC(C)(C)C)NC(=O)CCC(=O)Nc1ccc(C(=O)NO)cc1)C(=O)NCc1ccc(F)cc1F
InChIKey: ROSRRDJERPUPIN-SBUREZEXSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) incubated for 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 21.8 nM (pChEMBL 7.659999847412109)
Descriptors: MW 632.67, ALogP 1.66, HBA 7, HBD 7, PSA 194.83, QED 0.12
Compound (SMILES): CO[C@@H]1[C@@H](n2cc(-c3ccc(Cl)c(F)c3F)nn2)[C@@H](O)[C@@H](CO)O[C@H]1c1nncn1-c1cc(Cl)ccc1OC(F)(F)F
InChIKey: VLBAPZGQKCIVIH-WIXLDOGYSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Inhibition of his-tagged N-terminal recombinant human Gal-3 preincubated for 30 mins followed by Biotin-ASF addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 637.35, ALogP 4.06, HBA 11, HBD 2, PSA 129.57, QED 0.23
Compound (SMILES): CC(=O)/C=C1/NC2Cc3ccc(O)c4c3[C@]35CCN1[C@]23CCC(=O)C5O4
InChIKey: LKCSVVQOYPETIB-HFIBFQPASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR extracted from HEK293 cell membrane assessed as inhibition constant
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 352.39, ALogP 1.16, HBA 6, HBD 2, PSA 78.87, QED 0.74
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc(C2CCCCC2)on1)B(O)O
InChIKey: VFEVCWAXCNSNSH-AWEZNQCLSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human LMP7 beta -5i subunit using Ac-ANW-AMC as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 1 hr by fluorescence based analysis
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 308.19
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)cc(C#N)nc2cc1OCCCN1CCCC1
InChIKey: ABOYMKZJGPBYCR-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin) by AlphaLISA assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 451.62, ALogP 4.26, HBA 7, HBD 1, PSA 73.65, QED 0.57
Compound (SMILES): FC(F)(F)c1cc(-c2cc(-c3ccc(NCc4cccnc4)cc3)no2)ccn1
InChIKey: VKERNSHNOYXLCJ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 5 mins followed by substrate and NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 90900 nM (pChEMBL 4.039999961853027)
Descriptors: MW 396.37, ALogP 5.43, HBA 5, HBD 1, PSA 63.84, QED 0.49
Compound (SMILES): Cc1c(F)ccc(Nc2cccc(Cl)c2-c2ccc3c(c2)CCO3)c1C(=O)O
InChIKey: AEXSFYRPHQUGTJ-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Binding affinity to N-terminal 6His-tagged full length FABP4 (unknown origin) expressed in Escherichia coli ER2566 assessed as dissociation constant by isothermal titration calorimetric analysis
Measurement: Kd = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 397.83, ALogP 5.83, HBA 3, HBD 2, PSA 58.56, QED 0.58
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@]1(C)CCC/C=C/CCC[C@](C)(NC(C)=O)C(=O)N[C@@H](CNC(=O)c2ccc(S(=O)(=O)F)cc2OC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N1)C(=O)NCC(=O)N[C@@H](Cc1nn[nH]n1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: LECNAIWUTNZTDK-RIKHGASRSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of biotinylated BH3 peptide from N-terminal His6-tagged human Mcl-1 ligand binding domain (172 to 323 residues) expressed in Escherichia coli BL21(DE3) gold pLysS cells preincubated with protein for 2 hrs followed by incubation with BH3 peptide for 2 hrs by DELFIA assay
Measurement: IC50 = 633 nM (pChEMBL 6.199999809265137)
Descriptors: MW 1962.3
Compound (SMILES): Cc1cc(-c2c[nH]c3ncc(-c4cc(C)c5c(c4)CN(C)CC5)nc23)ccc1C(=O)N(C)C
InChIKey: CHEJEVOODUEXSJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin)
Measurement: IC50 = 5.82 nM (pChEMBL 8.229999542236328)
Descriptors: MW 439.56, ALogP 4.6, HBA 4, HBD 1, PSA 65.12, QED 0.51
Compound (SMILES): CC(NC(=O)c1cc(-c2cnc3[nH]c(-c4ccc(F)cc4)cc3c2)cs1)C1CC1
InChIKey: ATJZYPCBBRVANB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Binding affinity to GST tagged ULK1 kinase domain (1 to 283 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 cells incubated for 1 hr by fluorescence based lanthascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 405.5, ALogP 5.63, HBA 3, HBD 2, PSA 57.78, QED 0.45
Compound (SMILES): Nc1cccc(-c2cn([C@H]3CN[C@H](C(=O)O)[C@H]3CC(=O)O)nn2)c1
InChIKey: NBBHQHCQBSXVGG-JKOKRWQUSA-N
Target: Glutamate receptor ionotropic, kainate 5 (SINGLE PROTEIN), Mus musculus
UniProt: Q61626
Assay: Displacement of [3H]-kainate from mouse GluK5 expressed in Sf9 cell membrane incubated for 2 hrs by scintillation counting method
Measurement: Ki = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 331.33, ALogP 0.22, HBA 7, HBD 4, PSA 143.36, QED 0.57
Compound (SMILES): CCOc1cc(C2NC(=O)NC(C)=C2C(=O)OCc2ccc3c(c2)OCO3)ccc1O
InChIKey: PQWQITBQKOXZAS-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase activity in human HL-60 cells incubated for 96 hrs by TRAP-PCR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.43, ALogP 2.89, HBA 7, HBD 3, PSA 115.35, QED 0.61
Compound (SMILES): CCN(c1cc(-c2ccc3c(c2)N(C)C(=O)C32CCOCC2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: QRKKBBDLFFJUQZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin)
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 612.77, ALogP 4.93, HBA 6, HBD 2, PSA 103.97, QED 0.39
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](C)C(=O)C(=O)N[C@H](COCc1ccccc1)Cc1ccccc1)C(C)C
InChIKey: QPVPBCXDMKGAQP-FBUQYSLZSA-N
Target: Rhomboid protease GlpG (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P09391
Assay: Inhibition of Escherichia coli GlpG extracted from Escherichia coli C43(DE3) using KSp96 as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 774.92, ALogP 0.36, HBA 9, HBD 9, PSA 262.38, QED 0.03
Compound (SMILES): CC[C@H]1C(C(=O)NCCCc2cn(CCCC(=O)Nc3cc(S(=O)(=O)[O-])cc4cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c34)nn2)CC[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H](CC3CCCCC3)C(=O)[O-])[C@H]2OC(=O)c2ccccc2)[C@@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O.[Na+].[Na+].[Na+].[Na+]
InChIKey: KMHMVYMGAVCKEQ-CZODKEPOSA-J
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Binding affinity to sialyl LewisX mimetic 21a pretreated Blue-NHS-labelled E-selectin Lec-EGF/SCR1/SCR2 domain (unknown origin) measured after 20 mins by microscale thermophoresis
Measurement: Kd = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 1314.43
Compound (SMILES): CCn1cnc2c(NCc3ccc(-n4nc(C)cc4C)nc3)nc(N(CCO)CCO)nc21
InChIKey: IDBUDLCEQRVOCT-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of recombinant human CDK12/Cyclin K using RNA Pol II-CTD as substrate preincubated for ~20 mins followed by 33P-ATP addition measured after 120 mins by HotSpot kinase assay
Measurement: IC50 = 1299 nM (pChEMBL 5.889999866485596)
Descriptors: MW 451.54, ALogP 1.45, HBA 11, HBD 3, PSA 130.04, QED 0.33
Compound (SMILES): Cn1ncc(-c2cc(Cl)c(Cl)c3[nH]c4c(c23)CC2(CC4)CCN(C(=O)CO)C2)n1
InChIKey: CCFIRZZURQCPRC-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of cGAS in human THP1-Dual cells preincubated for 1 hr followed by cGAMP addition and measured after 24 hrs by luminescence based QUANTI-Luc assay
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 434.33, ALogP 2.97, HBA 5, HBD 2, PSA 87.04, QED 0.65
Compound (SMILES): COc1ccc(CNc2nncc3c2sc2nc(C)c(Cl)c(C)c23)cc1F
InChIKey: MLGZQNHNCVBBHW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO cells co-expressing chimeric Gqi5 in presence of acetylcholine by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 402.88, ALogP 5.27, HBA 6, HBD 1, PSA 59.93, QED 0.5
Compound (SMILES): CCOc1cc(C(=O)N(C)Cc2cccc3cn[nH]c23)ccc1-c1cccc(N)c1
InChIKey: YOYBWHSRINFPLA-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 activation in PMA-differentiated LPS-stimulated human THP-1 cells assessed as reduction in IL-1beta release preincubated for 30 mins followed by nigericin addition and measured after 60 mins by ELISA
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 400.48, ALogP 4.48, HBA 4, HBD 2, PSA 84.24, QED 0.47
Compound (SMILES): Cc1c(C(=O)N2CC=CC2)cnn1C(=O)Nc1ccn2cc(-c3ccccc3)nc2n1
InChIKey: FCYYXPAYOVDVQL-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of full length human PDE10A incubated for 1 hr by topcount Scintillation plate reader analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 413.44, ALogP 2.99, HBA 7, HBD 1, PSA 97.42, QED 0.52
Compound (SMILES): O=c1cc(O)cc(CCCCCC2CCCCC2)[nH]1
InChIKey: DFFULFCPKWLZLW-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in HTLA cells assessed as beta-arrestin recruitment incubated for 1 day by PRESTO-Tango assay
Measurement: EC50 = 0.03715 nM (pChEMBL 10.430000305175781)
Descriptors: MW 263.38, ALogP 3.76, HBA 2, HBD 2, PSA 53.09, QED 0.77
Compound (SMILES): Cn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc2c(c1)NC(=O)/C2=C\c1cnc[nH]1
InChIKey: VEVIJLIHKFLGTE-CHHVJCJISA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF-1R (unknown origin) incubated for 30 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 405.46, ALogP 3.58, HBA 5, HBD 4, PSA 116.73, QED 0.5
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)C(=O)NCCCCc1ccccc1)C(C)C
InChIKey: WSGJLZWGFILROL-KGZBIEIFSA-N
Target: Rhomboid protease GlpG (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P09391
Assay: Inhibition of Escherichia coli GlpG extracted from Escherichia coli C43(DE3) using KSp96 as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 685.87, ALogP 0.47, HBA 8, HBD 6, PSA 208.9, QED 0.08
Compound (SMILES): COc1cc(-c2ccc3[nH]c(NC(=O)NCCOc4cccnc4)nc3c2)cnc1OC
InChIKey: YBPCYHFIQZVIRM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha (unknown origin) using PI3:PS as substrate incubated for 1 hr in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 994 nM (pChEMBL 6)
Descriptors: MW 434.46, ALogP 3.24, HBA 7, HBD 3, PSA 123.28, QED 0.36
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)c2sc(Cl)cc2S(=O)(=O)N(C)c2ccc(OCC)cc2)c1
InChIKey: ANHYOVWSJNFDLF-UHFFFAOYSA-N
Target: Sterol regulatory element-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36956
Assay: Agonist activity at SREBP1c (unknown origin) stably transfected in human HepG2 cells assessed as increase in luciferase activity by counterscreen luciferase reporter assay
Measurement: EC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 523.03, ALogP 5.05, HBA 7, HBD 1, PSA 102.01, QED 0.39
Compound (SMILES): c1cc(-c2cc(C3CCNCC3)n[nH]2)c2cc[nH]c2n1
InChIKey: KAVINHSQSZLJGI-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of MNK2 (unknown origin) incubated for 60 mins in presence of ATP by HTRF assay
Measurement: IC50 = 134.7 nM (pChEMBL 6.869999885559082)
Descriptors: MW 267.34, ALogP 2.42, HBA 3, HBD 3, PSA 69.39, QED 0.67
Compound (SMILES): C[C@](O)(CN1CC2CC(C1)N2c1cnc(C#N)nc1)C(=O)Nc1cnc(C#N)c(C(F)(F)F)c1
InChIKey: CUHHBDNHSZFPOS-DHRDCHLVSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR in human LNCaP cells assessed as reduction in R1881-induced AR transcriptional activity preincubated for 60 mins followed by R1881 addition and measured after 24 hrs by Steady-Glo reagent based luciferase assay
Measurement: IC50 = 2608 nM (pChEMBL 5.579999923706055)
Descriptors: MW 472.43, ALogP 1.29, HBA 9, HBD 2, PSA 142.06, QED 0.66
Compound (SMILES): O=C1N[C@H](C2CC2)[C@@H](C(=O)N2CCC(N3CCCCC3)CC2)c2ccc(F)cc21
InChIKey: DQYMWLNPJQWTSD-LEWJYISDSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 399.51, ALogP 2.91, HBA 3, HBD 1, PSA 52.65, QED 0.85
Compound (SMILES): COc1ccc(/C=C2\Oc3cc(O)ccc3C2=O)c(OC)c1OC
InChIKey: JGOPTESGPYJSBC-NVNXTCNLSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus-infected BTI cells using benzylamine as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured after 20 mins by Amplex Red reagent based fluorescence analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 328.32, ALogP 3.03, HBA 6, HBD 1, PSA 74.22, QED 0.87
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O)C(C)C
InChIKey: CJOHTROHGPRFGL-DQAZYZLLSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Agonist activity at human GIPR expressed in CHO cells assessed as increase in cAMP production incubated for 30 mins by Eu-cAMP tracer based microplate reader analysis
Measurement: EC50 = 2.33 nM (pChEMBL 8.630000114440918)
Descriptors: MW 4201.69
Compound (SMILES): CO[C@@]1(C)[C@@H](O)C(=O)C(C)=C2OC(=O)c3c(C)cc(O)c(C)c3O[C@@H]21
InChIKey: KMXWTZIYEQGIFH-BQFCYCMXSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E1 NanoLuc fusion vector (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET luminescence assay
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 348.35, ALogP 1.55, HBA 7, HBD 2, PSA 102.29, QED 0.74
Compound (SMILES): O=C(Cc1ccc(CC(F)(F)F)cc1)N1CCN(c2ccc(Cl)nn2)CC1
InChIKey: KRYVTZZZOKPCQN-UHFFFAOYSA-N
Target: Pantothenate kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H999
Assay: Inhibition of PANK3 (unknown origin) using D-[1-14C]pantothenate as substrate incubated for 10 mins in presence of ATP by scintillation counting analysis
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 398.82, ALogP 3.13, HBA 4, HBD 0, PSA 49.33, QED 0.79
Compound (SMILES): CN1CCN(c2ccc3c(Nc4n[nH]c5ccc(Cc6cc(F)cc(F)c6)cc45)n[nH]c3c2)CC1
InChIKey: SULQMCGYQFTTSM-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TRKA (unknown origin) preincubated for 30 mins followed by ATP and U Light-poly GT addition and measured after 2 hrs by multilabel plate reader method
Measurement: IC50 = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 473.53, ALogP 4.8, HBA 5, HBD 3, PSA 75.87, QED 0.34
Compound (SMILES): CC(C)Oc1cc(C(=O)CN2CCNCC2)ccc1-n1c(CN2CCN(C(=O)COc3ccc(Cl)cc3)CC2)nc2ccccc2c1=O
InChIKey: WDHVATSCVGHHSX-UHFFFAOYSA-N
Target: Cystine/glutamate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPY5
Assay: Inhibition of Xc- in human HT-1080 cells assessed as decrease in glutamate release incubated for 2 hrs by Amplex red assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 673.21, ALogP 3.64, HBA 10, HBD 1, PSA 109.24, QED 0.24
Compound (SMILES): Cc1nc2ncnn2c(NCc2ccccc2)c1Cc1cccc(N)c1
InChIKey: VRAGLLHTHJHMSS-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ENPP1 (unknown origin)
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 344.42, ALogP 3.22, HBA 6, HBD 2, PSA 81.13, QED 0.54
Compound (SMILES): COc1cccc2cc(-c3cc(C)cc4nc(OC(F)F)cnc34)oc12
InChIKey: VXKKYOLEQBFNIL-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at full length human PAR4 expressed in HEK293 cells measured after 30 mins by FLIPR calcium mobilization assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 356.33, ALogP 4.96, HBA 5, HBD 0, PSA 57.38, QED 0.52
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)NCC1(CCCCCOc2cc(F)c(F)cc2CN3)CCNCC1
InChIKey: UTTLTLACXKGJRK-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/cyclin H/MNAT1 (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based luminescence microtiter plate reader analysis
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 499.61, ALogP 4.87, HBA 8, HBD 3, PSA 88.4, QED 0.44
Compound (SMILES): COc1cccc(-c2cc(=O)c3ccccc3s2)c1N
InChIKey: REFWSHQGNKPYHH-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of RAF1- induced activation of MEK (unknown origin) signalling pathway assessed as reduction in MEK1 phosphorylation
Measurement: IC50 = 4350 nM (pChEMBL 5.360000133514404)
Descriptors: MW 283.35, ALogP 3.52, HBA 4, HBD 1, PSA 52.32, QED 0.73
Compound (SMILES): CC(C)(C)OC(=O)[C@@H]1C[C@@H](NC(=S)Nc2ccccc2)C=C[C@@]12C(=O)N(C(=O)OCc1ccccc1)c1ccccc12
InChIKey: OBQXMDXCGHJTEF-CWAYLNQUSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of recombinant human caspase-1 expressed in Escherichia coli BL21 cells using Ac-WHED-AMC as substrate incubated for 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 583.71, ALogP 5.88, HBA 6, HBD 2, PSA 96.97, QED 0.22
Compound (SMILES): COC(=O)c1ccc(-c2cc3c(N(C)CC4CCOCC4)ncnc3[nH]2)cc1
InChIKey: CYTPXFVWWMFAJD-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using EEEIYGEFE as substrate in presence of ATP by Z-LYTE based FRET assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 380.45, ALogP 3.27, HBA 6, HBD 1, PSA 80.34, QED 0.68
Compound (SMILES): CCOc1c(OC)cc([N+](=O)[O-])cc1[C@@H]1N(C)C(=O)[C@H](C)N1C(=O)COc1ccc2c(Br)cc(OC)c(CC(=O)O)c2n1
InChIKey: OWMORJBWVIOWLK-PGGUUEOZSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of active phospho Cbl-b (unknown origin) using His-phospho ZAP70 as substrate incubated for 30 mins followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 661.46, ALogP 3.72, HBA 10, HBD 1, PSA 170.87, QED 0.23
Compound (SMILES): COCOC[C@H](Cc1ccc(C)cc1)n1c(=N)n(Cc2ccc(C)cc2)c2ccccc21
InChIKey: GVCRWBFUCLSMAG-DEOSSOPVSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in human HEK293 cells co-transfected with human Galphaq assessed as accumulation of inositol phosphate by scintillation counter analysis
Measurement: EC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 429.56, ALogP 4.99, HBA 5, HBD 1, PSA 52.17, QED 0.3
Compound (SMILES): CN1CCCN(c2ccc(Nc3ncc(Br)c(Nc4ccccc4NS(=O)(=O)C4CC4)n3)cc2)CC1
InChIKey: CMLZWOZIYPTVCH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin)
Measurement: IC50 = 70.74 nM (pChEMBL 7.150000095367432)
Descriptors: MW 572.53, ALogP 4.77, HBA 8, HBD 3, PSA 102.49, QED 0.35
Compound (SMILES): Cc1nc2oc3c(NC4CC4)ncnc3c2c(C)c1Cl.Cl
InChIKey: PSYRZNJHKGGCAB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes at 1 uM preincubated for 5 mins followed by NADPH addition and measured upto 45 mins by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 288.74, ALogP 3.62, HBA 5, HBD 1, PSA 63.84, QED 0.78
Compound (SMILES): CN(C)c1ccc(Nc2nc(-c3ccc(C#N)c(F)c3)nc3ccccc23)cc1
InChIKey: KATJCXVFUONEPC-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in BL21(DE3) cells using H3K4me2 as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by microplate reader assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.43, ALogP 5.12, HBA 5, HBD 1, PSA 64.84, QED 0.53
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CC[C@@H]2C(=O)N(Cc2ccc(C3CCCCC3)cn2)c2ccc(C(=O)O)c(O)c2)cc1
InChIKey: KBDMHWKHXBSPGM-HHHXNRCGSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Displacement of 5-carboxyfluorescein GpYLPQTV-NH2 probe from C-terminal 6His-tagged recombinant human STAT3 (127 to 711 residues) SH2 domain extracted from Escherichia coli BL21 (DE3) assessed as inhibition of dimerization preincubated for 10 mins followed by probe addition and measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 86400 nM (pChEMBL 4.059999942779541)
Descriptors: MW 563.68, ALogP 4.84, HBA 6, HBD 2, PSA 128.11, QED 0.4
Compound (SMILES): O=C(NO)c1ccc(COC(=O)N2CCc3c(c4ccccc4n3Cc3ccccc3)C2)cc1
InChIKey: KIIFAHOTUJUAOZ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of C-terminal FLAG-tagged full-length recombinant human HDAC6 (1 to 1215 residues) expressed in Sf9 insect cells using a fluorogenic substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 455.51, ALogP 4.5, HBA 5, HBD 2, PSA 83.8, QED 0.34
Compound (SMILES): Cc1cc2ncnn2cc1C1CCN(S(=O)(=O)c2ccc3ncccc3c2)CC1
InChIKey: BYOLFCFXBMKTDY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human M5 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization preincubated for 140 secs followed by acetylcholine addition at EC20 for 125 secs and further incubated with acetylcholine at EC80 at 90 secs by Fluo-4-AM dye based fluorescence analysis
Measurement: IC50 = 547 nM (pChEMBL 6.260000228881836)
Descriptors: MW 407.5, ALogP 3.15, HBA 6, HBD 0, PSA 80.46, QED 0.52
Compound (SMILES): C#CCN1C(=O)CNC(=O)/C1=C/c1ccc(C(=O)NCCCNC(=O)c2ccc(C(=O)NO)cc2)cc1
InChIKey: DLNQQIKPLWYLIB-QNGOZBTKSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Ac-Leu-Gly-Lys(tfa)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 503.52, ALogP 0.29, HBA 6, HBD 5, PSA 156.94, QED 0.11
Compound (SMILES): CN1CCN(C(=O)NC2CCCCC2)CC(Cn2cc3c(=O)n(C)cc(-c4ccn(C)n4)c3n2)C1
InChIKey: TYZAIZWLYSMRFI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 480.62, ALogP 2.04, HBA 8, HBD 1, PSA 93.22, QED 0.62
Compound (SMILES): O=C(c1ccc2c(c1)Nc1ccccc1S2)c1c(-c2ccc(Br)cc2)nc2ccccn12
InChIKey: KKNPPZVGDLCHOV-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96L34
Assay: Inhibition of human MARK4 expressed in Escherichia coli preincubated for 1 hr followed by ATP addition and measured after 30 mins by colorimetric assay
Measurement: IC50 = 9430 nM (pChEMBL 5.03000020980835)
Descriptors: MW 498.41, ALogP 7.2, HBA 5, HBD 1, PSA 46.4, QED 0.26
Compound (SMILES): Cc1ccc(NC(=S)NNC(=O)c2cc3c([nH]c4ccccc43)c(-c3ccccc3)n2)cc1
InChIKey: DSVYUXWNVBXZDI-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using pNPG as substrate incubated for 10 mins by absorbance based assay
Measurement: IC50 = 6550 nM (pChEMBL 5.179999828338623)
Descriptors: MW 451.56, ALogP 5.32, HBA 3, HBD 4, PSA 81.84, QED 0.22
Compound (SMILES): O=C(OCCCOc1ccc2oc(=O)ccc2c1)c1ccc2c(c1)no[n+]2[O-]
InChIKey: HJOPDTWXIWUHRZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 382.33, ALogP 2.19, HBA 8, HBD 0, PSA 118.71, QED 0.22
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(NC3CN(CC[S+]([O-])CCCC(F)(F)C(F)(F)F)C3)cc2F)N1CC(F)(F)CO
InChIKey: USNVOJDHIXBAFO-NVHJMKHWSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to Estrogen receptor in human MCF7 cells assessed as inhibition constant incubated for 24 hrs in presence of [3H]-estradiol by scintillation counting analysis
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 698.7, ALogP 6.23, HBA 5, HBD 3, PSA 77.59, QED 0.15
Compound (SMILES): CN(C)c1ccc(Nc2nc(C3=CCCCC3)nc3ccccc23)cc1
InChIKey: NAHPPQUEIMCROL-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in BL21(DE3) cells using H3K4me2 as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by microplate reader assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 344.46, ALogP 5.4, HBA 4, HBD 1, PSA 41.05, QED 0.69
Compound (SMILES): COc1cc(-c2nc(Nc3ccc(N(C)C)cc3)c3ccccc3n2)cc(OC)c1OC
InChIKey: JDDULKMYEJPKEW-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in BL21(DE3) cells using H3K4me2 as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by microplate reader assay
Measurement: IC50 = 855 nM (pChEMBL 6.070000171661377)
Descriptors: MW 430.51, ALogP 5.13, HBA 7, HBD 1, PSA 68.74, QED 0.44
Compound (SMILES): O=C(O)c1ccc2nc(CN3CCC(c4cccc(OCc5ccc(C6COC6)cc5F)n4)CC3)n(C[C@@H]3CCO3)c2c1
InChIKey: SFKAXUUDIGSMBK-SANMLTNESA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as accumulation of cAMP preincubated for 30 mins followed by d2-labeled cAMP addition and anti-cAMP cryptate addition measured after 60 mins by HTRF assay
Measurement: EC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 586.66, ALogP 5.13, HBA 8, HBD 1, PSA 98.94, QED 0.27
Compound (SMILES): CCOc1ccccc1-c1cc(C(=O)NC/C=C/S(=O)(=O)C2CCCC2)n[nH]1
InChIKey: LZWZGBHOYXOORU-NTUHNPAUSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Inhibition of 6his-tagged N/C-terminal CHIKV nsP2 (1009 to 1329 residues) extracted from Escherichia coli Rosetta2 (DE3) cells preincubated with compound for 30 mins followed by peptide substrate addition and measured after 1.5 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 403.5, ALogP 3.08, HBA 5, HBD 2, PSA 101.15, QED 0.71
Compound (SMILES): CC(=O)NCCNCc1ccc(Nc2nsc3c(-c4cccc(COc5ccc(CNCCNC(C)=O)cc5Cl)c4C)cccc23)c(Cl)c1
InChIKey: AOTGNOUPAMGIIA-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 incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 719.74, ALogP 7.35, HBA 8, HBD 5, PSA 116.41, QED 0.07
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NC/C=C/S(C)(=O)=O)n[nH]2)c(C)c1
InChIKey: KLXISAQCVWIOHA-XBXARRHUSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Inhibition of 6his-tagged N/C-terminal CHIKV nsP2 (1009 to 1329 residues) extracted from Escherichia coli Rosetta2 (DE3) cells preincubated with compound for 30 mins followed by peptide substrate addition and measured after 1.5 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 333.41, ALogP 1.98, HBA 4, HBD 2, PSA 91.92, QED 0.87
Compound (SMILES): CCOc1ccc(NC(=O)C2c3cccc[n+]3CC(=O)N2c2ccccc2)cc1
InChIKey: BYKZUJNNGOVUDB-UHFFFAOYSA-O
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 main protease
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 388.45, ALogP 3.1, HBA 3, HBD 1, PSA 62.52, QED 0.68
Compound (SMILES): CCCNc1cc(-c2ccc3c(c2)-c2ccc(O[C@@H](C)C(N)=O)cc2OC3)ncn1
InChIKey: QIEXHNDWRGDAKO-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) incubated for 60 mins in presence of ATP by ADP-Glo reagent assay
Measurement: IC50 = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 404.47, ALogP 3.78, HBA 6, HBD 2, PSA 99.36, QED 0.62
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCCN3C1=O)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: FCQVEHHVOKWUFI-CDWYDQCMSA-N
Target: Inducible T-cell costimulator (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6W8
Assay: Binding affinity to ICOS (unknown origin) assessed as dissociation constant
Measurement: Kd = 4470 nM (pChEMBL 5.349999904632568)
Descriptors: MW 1608.96
Compound (SMILES): CC/C(=C/C(C)c1ccccc1)CO
InChIKey: NNTVXWSMKXIYQP-XFXZXTDPSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of AITC-induced intracellular Ca2+ flux in presence of 5 uM AITC by Fluo4-AM dye based fluorescence analysis
Measurement: IC50 = 13940 nM (pChEMBL 4.860000133514404)
Descriptors: MW 190.29, ALogP 3.12, HBA 1, HBD 1, PSA 20.23, QED 0.72
Compound (SMILES): C#CCN1C(=O)CNC(=O)/C1=C/c1ccc(C(=O)NO)cc1
InChIKey: FMCAMBYZONPQAZ-WQLSENKSSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Ac-Leu-Gly-Lys(tfa)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 493.13 nM (pChEMBL 6.309999942779541)
Descriptors: MW 299.29, ALogP -0.26, HBA 4, HBD 3, PSA 98.74, QED 0.31
Compound (SMILES): CN(CCCNC(=O)c1ccc(-c2ccccc2)s1)Cc1ccccc1
InChIKey: LRLJNPCGMCSQCM-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Agonist activity at human ACKR3 transfected in HEK293T cells co-expressing LgBiT-fused SmBiT-beta-arrestin assessed as beta-arrestin recruitment by bioluminescence based NanoBiT assay
Measurement: EC50 = 416 nM (pChEMBL 6.380000114440918)
Descriptors: MW 364.51, ALogP 4.67, HBA 3, HBD 1, PSA 32.34, QED 0.59
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: KIYMRMGCDSFODO-MMNQTPCASA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1 receptor expressed in HEK293 cells assessed as cAMP level measured after 60 mins by HTRF based assay
Measurement: EC50 = 0.051 nM (pChEMBL 10.289999961853027)
Descriptors: MW 3657.13
Compound (SMILES): O=C(O)c1ccc2nc(CN3CCC(c4cccc(OCc5ccc(C(=O)C6CC6)cc5F)n4)CC3)n(C[C@@H]3CCO3)c2c1
InChIKey: DWWOMMJSEIJBHL-SANMLTNESA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as accumulation of cAMP preincubated for 30 mins followed by d2-labeled cAMP addition and anti-cAMP cryptate addition measured after 60 mins by HTRF assay
Measurement: EC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 598.68, ALogP 5.61, HBA 8, HBD 1, PSA 106.78, QED 0.22
Compound (SMILES): CC(C)C(=O)Nc1ccc(-c2nc(-c3cccc(O)c3)c(-c3ccnc(Br)c3)[nH]2)cc1
InChIKey: JRGTUXAUFCCJFH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-RAF V600E mutant (unknown origin)
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 477.36, ALogP 5.87, HBA 4, HBD 3, PSA 90.9, QED 0.31
Compound (SMILES): O=C(NC12CC(c3nnc([C@H]4C[C@@H](OC(F)(F)F)C4)o3)(C1)C2)c1ccc2cc(Cl)ccc2n1
InChIKey: CMAWGDKHLLAJAR-VQXUIWRGSA-N
Target: Cyclic AMP-dependent transcription factor ATF-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P18848
Assay: Activation of ATF4 ( unknown origin) expressed in human H4 cells incubated for 24 hrs by reporter gene assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 478.86, ALogP 4.66, HBA 6, HBD 1, PSA 90.14, QED 0.57
Compound (SMILES): Cc1cccc(-c2ccc(-c3cc4cnc(NCCCN5CCNCC5)nc4n(CCCCN)c3=O)c(Cl)c2)n1
InChIKey: BQUHUDOWTAYJIL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) expressed in HEK293T cells using NanoGlo as substrate incubated for 20 hrs by NanoBRET assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 561.13, ALogP 3.93, HBA 9, HBD 3, PSA 113.99, QED 0.24
Compound (SMILES): Nc1nc(N)c(C(C[N+](=O)[O-])c2ccc3c(c2)OCCO3)c(N)n1
InChIKey: JJRHLMMZMMBEGK-UHFFFAOYSA-N
Target: Pteridine reductase 1 (SINGLE PROTEIN), Leishmania major
UniProt: Q01782
Assay: Inhibition of N-terminal his 6 tagged recombinant Leishmania major PTR1 expressed in Escherichia coli BL21 (DE3) cells preincubated for 10 mins followed by NADPH addition and measured after 10 to 50 mins by multilabel plate reader method
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 332.32, ALogP 0.4, HBA 9, HBD 3, PSA 165.44, QED 0.53
Compound (SMILES): N#CCCS(=O)(=O)C/C(=C\c1ccc2ccccc2c1)C(=O)NCCc1ccccc1
InChIKey: IIEAFSMSVGAXJD-HKOYGPOVSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in PMA-differentiated human THP-1 cells assessed as inhibition of LPS/nigericin induced IL-1beta production by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.55, ALogP 3.91, HBA 4, HBD 1, PSA 87.03, QED 0.52
Compound (SMILES): COc1c(O[C@@H]2CCOC2)cc(N2C[C@@H](C)n3c(c(CCCOc4cc(C)c(Cl)c(C)c4)c4ccc(Cl)c(-c5c(C)nc(C)nc5C)c43)C2=O)c2c1cc(C(=O)O)n2C
InChIKey: ZEZCSBZCEIOQJK-UFHPHHKVSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to His 6-fused Mcl-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant incubated for 3 hrs by TR-FRET method
Measurement: Ki = 0.081 nM (pChEMBL 10.09000015258789)
Descriptors: MW 840.8, ALogP 9.55, HBA 10, HBD 1, PSA 130.17, QED 0.13
Compound (SMILES): CN1C(=O)C2(CCN(C(=O)c3ccc(Cl)cc3)CC2)c2cc(C(=O)O)ccc21
InChIKey: PFQCKFQQMAZUKJ-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of IP6K1 (unknown origin) using IP6 as substrate incubated for 30 mins in presence of ATP by ADPGlo enzymatic assay
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 398.85, ALogP 3.19, HBA 3, HBD 1, PSA 77.92, QED 0.84
Compound (SMILES): CNc1nccc(CN(CC2CCNCC2)C(=O)CCCCCCN(C(=O)c2ccc(F)cc2)C2CCCC2)n1
InChIKey: BNYNLOCBHMIEMD-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Displacement of fluorescein-labeled Atorvastatin from N-terminal His6 tagged human recombinant PDE6D extracted from Escherichia coli BL21 star (DE3) pLysS assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 552.74, ALogP 5.02, HBA 6, HBD 2, PSA 90.46, QED 0.32
Compound (SMILES): CC(C)[C@@H](N)C(=O)Nc1ccc(-c2ccnc3[nH]ccc23)cc1
InChIKey: SPTZIQFKFZNLCG-MRXNPFEDSA-N
Target: Citron Rho-interacting kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14578
Assay: Inhibition of human recombinant CITK kinase domain assessed as phosphorylation of substrate ULight-ARTKQTARKSTGGKAPRICQLAGC measured after 30 mins by LANCE TR-FRET assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 308.39, ALogP 3.15, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): Cl.O=C1OC(CCCN2CCN(c3ccccc3F)CC2)c2ccccc21
InChIKey: HBSIAZGLULFMGH-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]ifenprodil from rat GluN2B assessed as inhibition constant measured after 120 mins by competitive binding assay
Measurement: Ki = 23.64 nM (pChEMBL 7.630000114440918)
Descriptors: MW 354.43, ALogP 3.64, HBA 4, HBD 0, PSA 32.78, QED 0.77
Compound (SMILES): CCOC(=O)CN1CCOC(c2ccccc2OC)c2cc(Cl)ccc2N(CC(C)(C)C)C(=O)CC1=O
InChIKey: LIIBQNHIGLJIAM-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat liver microsomes using [3H] farnesyl pyrophosphate as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by liquid scintillation counter analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 531.05, ALogP 4.63, HBA 6, HBD 0, PSA 85.38, QED 0.4
Compound (SMILES): C[C@@H]1CN(S(C)(=O)=O)CCN1Cc1cc2c(=O)n(C)cc(-c3nc(Cl)c(Cl)n3CC3CCOCC3)c2o1
InChIKey: BGXYNRUOVHTASG-OAHLLOKOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 572.52, ALogP 3.19, HBA 9, HBD 0, PSA 102.81, QED 0.45