lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1ncoc1Cc1ccccc1
InChIKey: KNXKLFHJIFGYMG-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of NDM-1 (1 to 270 residues) (unknown origin) expressed in Escherichia coli Transetta (DE3) using FC5 as fluorescence substrate preincubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 203.2, ALogP 1.96, HBA 3, HBD 1, PSA 63.33, QED 0.83
Compound (SMILES): CC(=O)N1CCc2c(c(-c3cccc4cc(-c5ccc(C(=O)NCCNc6ccc7c(c6)CN(C6CCC(=O)NC6=O)C7=O)nc5)ncc34)nn2C2CCOCC2)C1
InChIKey: XHEUEZODLRVMMV-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Induction of CBP degradation in human RS4-11 cells incubated for 4 hrs by Western blot assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 781.87, ALogP 4.02, HBA 11, HBD 3, PSA 180.75, QED 0.15
Compound (SMILES): Cn1nc(C(F)(F)F)c2cc(C(=O)Nc3cccc(-c4nncn4C4CCCC4)n3)c(OCc3ccccc3F)nc21
InChIKey: OIOCZHYMYQCUQM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human recombinant ASK1 using MBP as substrate preincubated for 1 hr followed by reagent addition incubated for 40 mins by ATP-Glo kinase assay
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 580.55, ALogP 5.73, HBA 9, HBD 1, PSA 112.64, QED 0.24
Compound (SMILES): CN(C)CCNc1nc(SCc2cccc(F)c2F)nc2[nH]nnc12
InChIKey: UPJPWNTWWZRYEQ-UHFFFAOYSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 365.41, ALogP 2.29, HBA 7, HBD 2, PSA 82.62, QED 0.49
Compound (SMILES): CCCC[C@H](NC(=O)c1cccs1)C(=O)Nc1nccs1
InChIKey: XVPOSDXOGZJHQQ-JTQLQIEISA-N
Target: Heat shock 70 kDa protein 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMV8
Assay: Inhibition of HspA1A (unknown origin) by FP assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 323.44, ALogP 3.13, HBA 5, HBD 2, PSA 71.09, QED 0.82
Compound (SMILES): Oc1cc(F)ccc1CNc1ncccc1-c1ccncn1
InChIKey: GEXFOIODJDMVND-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Binding affinity at Caspase 6 (1 to 293) C163A mutant (unknown origin) expressed in Escherichia coli BL21-Gold (DE3) by SPR response measured
Measurement: Kd = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 296.31, ALogP 3, HBA 5, HBD 2, PSA 70.93, QED 0.77
Compound (SMILES): C[C@H]1CCCN1Cc1nc2cc(NC(=O)c3ccc4nn(C5CCCC5)cc4c3)ccc2[nH]1
InChIKey: QJUIYHVYSLNJBC-KRWDZBQOSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Inhibition of C-terminal 6xHis-tagged ENL YEATS domain (1 to 148 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells using biotin-H3K27ace as substrate incubated for 45 mins by alpha screen assay
Measurement: IC50 = 70.2 nM (pChEMBL 7.150000095367432)
Descriptors: MW 442.57, ALogP 5.26, HBA 5, HBD 2, PSA 78.84, QED 0.44
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: GQIQWHJELWBNLI-MBEDZMRZSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity against mouse MC3R expressed in HEK293 cells assessed as increase in cAMP level incubated for 2 hrs by AlphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 813.74, ALogP 1.07, HBA 7, HBD 9, PSA 247.41, QED 0.03
Compound (SMILES): COC(=O)N1CCc2c(N3CCOC[C@H]3C)nc(-c3cccc4[nH]ccc34)nc2C1(C)C
InChIKey: JFSKXZJURVJGDW-OAHLLOKOSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin) using peptide as substrate preincubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 435.53, ALogP 3.71, HBA 6, HBD 1, PSA 83.58, QED 0.66
Compound (SMILES): CN1CCC(c2ccc(Nc3ncc4ccc(-c5cccc(CO)c5)cc4n3)cc2)CC1
InChIKey: SPONSUOQRIYOIZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of full-length human GST-tagged HPK1 expressed in baculovirus infected Sf21 insect cells using MBP and ATP as substrate preincubated for 15 mins followed by substrate addition and measured after 120 mins by ADP-Glo reagent based assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 424.55, ALogP 5.34, HBA 5, HBD 2, PSA 61.28, QED 0.45
Compound (SMILES): COc1ccc(-n2c([C@H](Cc3cc(F)cc(F)c3)NC(=O)CN3CCN(S(=O)(=O)c4ccc(N)cc4)CC3)nc3ccccc3c2=O)cc1
InChIKey: VLBYHSODZZPTOO-YTTGMZPUSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Binding affinity to HIV-1 NL4.3 monomeric capsid protein assessed as dissociation constant by SPR analysis
Measurement: Kd = 838 nM (pChEMBL 6.079999923706055)
Descriptors: MW 688.76, ALogP 3.66, HBA 9, HBD 2, PSA 139.86, QED 0.21
Compound (SMILES): CNc1cc(Nc2cccn(-c3ncccc3F)c2=O)nc2c(C(=O)NC3CC4(COC4)C3)cnn12
InChIKey: YSDJNGRXZGKAKJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Binding affinity to JAK1 JH1 domain (unknown origin)
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 490.5, ALogP 2.11, HBA 10, HBD 3, PSA 127.47, QED 0.38
Compound (SMILES): COc1ccc(CNc2ncc(-c3nnc(C(F)F)o3)cn2)cc1
InChIKey: ZKOOUGNLMUIACR-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST tagged human recombinant HDAC6 (1 to 1215 residues) expressed in Sf9 insect cells using Z-Lys(Ac)-AMC as fluorogenic substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by microplate reader analysis
Measurement: IC50 = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 333.3, ALogP 3.08, HBA 7, HBD 1, PSA 85.96, QED 0.74
Compound (SMILES): O=C1c2ccccc2-c2onc3c(C4CCNCC4)cc(Nc4ccc(CN5CCCC5)cc4)c1c23
InChIKey: HBODDASATIUYTM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin)
Measurement: IC50 = 39190 nM (pChEMBL 4.409999847412109)
Descriptors: MW 478.6, ALogP 5.85, HBA 6, HBD 2, PSA 70.4, QED 0.33
Compound (SMILES): Cc1cc(N2CCc3c(c(C)nn3CC34CCC(N5C[C@@H](C)O[C@@H](C)C5)(CC3)CC4)C2)c2cnn(C)c2n1
InChIKey: MVLRHACOUUDUCN-XICVLRSMSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at TLR7 in human PBMC cells assessed as reduction in IFN alpha measured after 20 hrs by AlphaLISA assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 517.72, ALogP 4.55, HBA 8, HBD 0, PSA 64.24, QED 0.51
Compound (SMILES): COc1ccc(N(C)C(=O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)CN2CCN(C(=O)c3ccccc3C(F)(F)F)CC2=O)cc1
InChIKey: WMKZDLWDUPNLLZ-SANMLTNESA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Binding affinity to HIV-1 NL4-3 monomeric capsid protein by SPR analysis
Measurement: Kd = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 632.59, ALogP 3.67, HBA 5, HBD 1, PSA 99.26, QED 0.36
Compound (SMILES): Cl.N[C@H]1CCN(c2c3c(nc4ccc(-c5ccnc(NC(=O)C6CCC6)c5)cc24)CCCCC3)C1
InChIKey: YFMOIJRIGRVZKR-BOXHHOBZSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human full length CDK2/CyclinA2 by ADP-Glo kinase assay
Measurement: IC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 455.61, ALogP 4.84, HBA 5, HBD 2, PSA 84.14, QED 0.55
Compound (SMILES): COc1ccc(-c2cn(CCOCP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])c3ncnc(N)c23)cc1.[Na+].[Na+].[Na+].[Na+]
InChIKey: DNJVBAGDLOELJT-UHFFFAOYSA-J
Target: Calmodulin-sensitive adenylate cyclase (SINGLE PROTEIN), Bacillus anthracis
UniProt: P40136
Assay: Inhibition of Bacillus anthracis Edema factor
Measurement: IC50 = 88.4 nM (pChEMBL 7.050000190734863)
Descriptors: MW 538.28, ALogP 2.07, HBA 11, HBD 5, PSA 225.78, QED 0.17
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3ccccc3S(=O)(=O)N3CCC3)c3c(-c4cccnc4)c[nH]c3n1)CN(C)CC2
InChIKey: RVWCSXWOZYNSCL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 using myelin basic protein and [gamma33P]ATP as substrate incubated for 40 mins in presence of Mg/ATP by radiometric scintillation counting analysis
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 596.72, ALogP 4.9, HBA 9, HBD 3, PSA 128.37, QED 0.23
Compound (SMILES): COc1ccccc1C1SCC(=O)N1CCCN(C)C.Cl
InChIKey: FIMJXOOJALSHDK-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 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 294.42, ALogP 2.22, HBA 4, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): CC1(C)Cc2cc(NC(=O)c3coc(-c4ccncc4)n3)c(N3CCC(CO)CC3)cc2O1
InChIKey: IKCVUEWREOHQQP-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) by Z-LYTE enzymatic kinase assay
Measurement: IC50 = 22.1 nM (pChEMBL 7.659999847412109)
Descriptors: MW 448.52, ALogP 3.91, HBA 7, HBD 2, PSA 100.72, QED 0.61
Compound (SMILES): CC(C)[C@H](NC(=O)Cn1ncc2cccn2c1=O)c1ccccc1
InChIKey: NCIKDSJYSZMRTO-KRWDZBQOSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 transfected in CHO-K1 cells assessed as increase in calcium mobilization by FLIPR analysis
Measurement: EC50 = 59.8 nM (pChEMBL 7.21999979019165)
Descriptors: MW 324.38, ALogP 2.01, HBA 5, HBD 1, PSA 68.4, QED 0.78
Compound (SMILES): O=C(Nc1ccccc1)c1ccc(COc2ccc(CNC(=O)[C@@H]3CCC(=O)N3Cc3ccccc3)cc2)cc1
InChIKey: KLKUFPHYLXJTMM-PMERELPUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 90 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 533.63, ALogP 5.33, HBA 4, HBD 2, PSA 87.74, QED 0.29
Compound (SMILES): CCN(CC)CCCNc1cc2nc(/C=C/c3ccc(C(C)C)cc3)n(CCCN(CC)CC)c(=O)c2cc1F
InChIKey: WQDURQRGIYFBQH-OBGWFSINSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: Inhibition of His-tagged BLM (unknown origin) expressed in Escherichia coli BL21 (DE3) using 5'-biotin-labeled duplex forked-DNA as substrate incubated for 10 mins followed by substrate addition measured after 30 mins in presence of ATP by electrophoretic mobility shift assay
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 549.78, ALogP 6.71, HBA 6, HBD 1, PSA 53.4, QED 0.2
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1CC(=O)Nc1cc(Br)cc(C(F)(F)F)c1
InChIKey: LUEKRYFILGNLFU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition by DTNB-reagent based Ellman's colorimetric assay
Measurement: IC50 = 4.21 nM (pChEMBL 8.380000114440918)
Descriptors: MW 481.23, ALogP 4.09, HBA 7, HBD 2, PSA 111.86, QED 0.45
Compound (SMILES): CN(C)c1ccc(CN(CCc2ccc(S(N)(=O)=O)cc2)C(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)cc1
InChIKey: XVCWHNLYGWNYPC-GNKBHMEESA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibition constant preincubated for 15 mins and measured by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 1005 nM (pChEMBL 6)
Descriptors: MW 559.76, ALogP 2.7, HBA 6, HBD 3, PSA 124.84, QED 0.27
Compound (SMILES): CN(C)CCCN1C(=O)CSC1c1cccc2ccccc12.Cl
InChIKey: CKLIUVMEDHBLJK-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 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 314.45, ALogP 3.37, HBA 3, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): C[C@@H](NC(=O)c1nn(-c2ccccc2Cl)c(-c2ccc(Cl)cc2)c1Cc1nn[nH]n1)c1ccc(OC(F)(F)F)cc1
InChIKey: JKLSGJJVZPRNDK-OAHLLOKOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO-K1 cell membrane in presence of CP55940 by GTP-gamma-S assay
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 602.4, ALogP 6.34, HBA 7, HBD 2, PSA 110.61, QED 0.21
Compound (SMILES): CN(C)CCN(C)c1ccc2cc1COC/C=C/COCc1cccc(c1)-c1ccnc(n1)N2
InChIKey: MCHYSTQTMONBPK-SNAWJCMRSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human recombinant JAK1
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 459.59, ALogP 4.49, HBA 7, HBD 1, PSA 62.75, QED 0.58
Compound (SMILES): CCC([Se]c1ccc2ccccc2c1)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: GRHTUMAXWWLASB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from 5-HT6 receptor (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 441.44
Compound (SMILES): Cc1ccc(Cl)c(NC(=O)[C@H]2O[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)c1
InChIKey: LMPHVQIGHOJDPQ-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 >= 1000 nM (pChEMBL 6)
Descriptors: MW 483.92, ALogP 1.63, HBA 10, HBD 4, PSA 153.34, QED 0.34
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2c1CN(C(=O)c1cccc(C#N)c1)CC2
InChIKey: JESVDBUPSIRPFE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase assessed as assessed as reduction of biotin-dUTP incorporation into protein incubated for 1 hrs by ELISA analysis
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 525.57, ALogP 5.44, HBA 8, HBD 1, PSA 138.72, QED 0.36
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC[C@H](NC(=O)Nc3ccccc3Cl)C2)nc1
InChIKey: OFLLPDPQISYRJB-NSHDSACASA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 393 nM (pChEMBL 6.409999847412109)
Descriptors: MW 395.87, ALogP 1.78, HBA 5, HBD 3, PSA 117.42, QED 0.73
Compound (SMILES): Cc1cc(OCc2nnc(SC3C=CCCC3)n2-c2cccnc2)ccc1C#CCNC1CCN(C)CC1
InChIKey: WUFJPRMYGJDHBZ-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 (unknown origin) ATPase activity by Biomol Green Reagent based microplate reader analysis
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 528.73, ALogP 4.79, HBA 8, HBD 1, PSA 68.1, QED 0.33
Compound (SMILES): NC(=O)c1cccc(CNC(=O)c2csc(Cc3ccccc3)n2)c1
InChIKey: HSRCCCIDUPPGDL-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 351.43, ALogP 2.76, HBA 4, HBD 2, PSA 85.08, QED 0.72
Compound (SMILES): O=C(CSc1nc2nccnc2c(=O)n1CCc1cccs1)Nc1nccs1
InChIKey: CJPOYZLPDLOXAL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O00443
Assay: Inhibition of PI3KC2alpha deltaN domain (unknown origin) preincubated for 5 mins followed by substrate addition and measured after 20 mins in the presence of 10 uM ATP by ADP-Glo reagent based Ultra-Glo luciferase assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 430.54, ALogP 2.68, HBA 10, HBD 1, PSA 102.66, QED 0.36
Compound (SMILES): CN1CCN(c2ccnc(C(=O)N3CCC[C@H](C(=O)Nc4cccc(-c5ccc6c(c5)CNC6)c4)C3)c2)CC1.Cl.Cl.Cl
InChIKey: JYFOPCVISWHPFE-VWIQTUQXSA-N
Target: TP53-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12888
Assay: Displacement of Biotin-p53K381acK382me2 from N-terminal his6-tagged 53BP1 (1484 to 1603 residues) (unknown origin) expressed in Rosetta2 BL21 (DE3) pLysS competent cells by TR-FRET assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 524.67, ALogP 3.59, HBA 6, HBD 2, PSA 80.81, QED 0.53
Compound (SMILES): CCOc1ccccc1C1CCN([C@@H]2CCC3(C2)CN(C(=O)C2COC2)C3)CC1
InChIKey: JFQLPOKVIMPDJC-HXUWFJFHSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Activation of human muscarinic M1 receptor expressed in HEK293 cells incubated for 3 mins by Calcium flux assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 398.55, ALogP 3.29, HBA 4, HBD 0, PSA 42.01, QED 0.76
Compound (SMILES): O=C(O)c1cc(-c2cccc(Cl)c2-c2ccc3c(c2)CCO3)ccc1C(F)(F)F
InChIKey: INLIHUCZNWEXGG-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from FABP4 (unknown origin) assessed as inhibition constant by fluorescence based analysis
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 418.8, ALogP 6.33, HBA 2, HBD 1, PSA 46.53, QED 0.54
Compound (SMILES): Cc1nc2nc(C)c(C[C@@H]3CCN(c4ccc(-c5cnc(CN6CCOCC6)cn5)cc4)C3)c(C)n2n1
InChIKey: GEONLCQSOYNRDU-QFIPXVFZSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: Inhibition of MCT4 in human SK-BR-3 cells assessed as inhibition of lactate efflux incubated for 4 hrs by automated microplate reader analysis
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 498.64, ALogP 3.41, HBA 9, HBD 0, PSA 84.57, QED 0.4
Compound (SMILES): COc1ccc(N2C(=O)/C(=C\c3ccc([N+](=O)[O-])s3)SC2=S)cc1
InChIKey: SPYIETQLOVDJCF-XYOKQWHBSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Covalent inhibition of PDI (unknown origin) by GSSG fluorescence assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 378.46, ALogP 4.07, HBA 7, HBD 0, PSA 72.68, QED 0.35
Compound (SMILES): CN(C)C(=O)CCN(C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)c1ccccc1)c1ccc(-c2nccs2)cc1
InChIKey: HTMSWJDSQGBONQ-IUDBTDONSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Binding affinity to STAT6 SH2 domain (unknown origin) assessed as inhibition constant by FP assay
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 795.83, ALogP 6.23, HBA 8, HBD 3, PSA 160.45, QED 0.13
Compound (SMILES): CC(C)NC(=O)N(C)c1cnc2ccc(-c3ccc(OCCCN4CCOCC4)nc3)cc2n1
InChIKey: VGUYGMXLYXLLLU-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM (unknown origin) preincubated with compound for 30 mins followed by substrate addition and measured after 2 hrs by HTRF method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 464.57, ALogP 3.35, HBA 7, HBD 1, PSA 92.71, QED 0.51
Compound (SMILES): Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=N[C@H]2CC(=O)NCc1ccc(C(=O)NO)cc1
InChIKey: CBJQUDMIVACPSG-QFIPXVFZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full-length recombinant human HDAC1 (1 to 482 residues) expressed in baculovirus infected insect cells using Ac-Leu-Gly-Lys(Tfa)-AMC as substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 549.42, ALogP 4.6, HBA 7, HBD 3, PSA 121.5, QED 0.24
Compound (SMILES): CCNC(=O)c1c(OC)cc(-n2cnc3cc(-c4cnn(CC(N)=O)c4)ccc32)cc1OC
InChIKey: SVJBHQPXESBDEQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P57059
Assay: Inhibition of SIK1 (unknown origin) using AMARA peptide as substrate incubated for 120 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 20.1 nM (pChEMBL 7.699999809265137)
Descriptors: MW 448.48, ALogP 2.14, HBA 8, HBD 2, PSA 126.29, QED 0.43
Compound (SMILES): CN1C(=O)/C(=C/c2n[nH]c3ccccc23)NC1=S
InChIKey: KGGQNVOMRADIAE-POHAHGRESA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at AHR in human HepG2-Lucia AhR cells stably transfected with DRE by luciferase reporter assay
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 258.31, ALogP 1.25, HBA 3, HBD 2, PSA 61.02, QED 0.6
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(CCNC(=O)C56CC7CC(CC(C7)C5)C6)CC4)nc3)cc3c2cnn3C(C)C)c(=O)[nH]1
InChIKey: GOGPMXZRBPPKML-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin) using SAM as substrate preincubated for 10 mins followed by substrate addition and measured after 4 hrs by HTRF assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 704.92, ALogP 5.37, HBA 8, HBD 3, PSA 128.25, QED 0.2
Compound (SMILES): CC(=O)N1CCCN(S(=O)(=O)NC(=O)c2coc(Nc3cc(C(F)(F)F)ccc3C)n2)CC1
InChIKey: DGJLHUJPHIKPOH-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in LPS/nigericin-induced human THP-1 cells assessed as inhibition of IL-1beta production pretreated with LPS for 3 hrs followed by incubation with compound for 15 mins and later stimulated with nigericin for 90 mins by AlphaLISA assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 489.48, ALogP 2.27, HBA 7, HBD 2, PSA 124.85, QED 0.66
Compound (SMILES): CC(C)C(=O)NC1CCC(C(=O)Nc2nc3cc(F)c(Oc4ccc(F)c(NC(=O)Cc5cccc(C(F)(F)F)c5)c4)cc3s2)CC1
InChIKey: YAABIXDGIVBKKE-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Binding affinity to human wildtype full length RIPK3 (M1 to Q307 residues) expressed in bacterial expression system assessed as dissociation constant by kinome scan kd select based qPCR analysis
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 674.69, ALogP 7.84, HBA 6, HBD 3, PSA 109.42, QED 0.16
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(-c2cccc(F)c2)cc1
InChIKey: JCISIEBJVDFBES-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 stably expressed in CHO cells assessed as intracellular calcium flux by FLIPR assay
Measurement: EC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 282.31, ALogP 4.07, HBA 1, HBD 1, PSA 37.3, QED 0.86
Compound (SMILES): COc1cnc(Nc2ccc(C(=O)N3CCN(C(C)C)CC3)cn2)nc1-c1ccc2ncsc2c1
InChIKey: TVFRQMDXVITFRI-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of DYRK2 (unknown origin) incubated for 120 mins in presence of 33P-ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 489.61, ALogP 4.07, HBA 9, HBD 1, PSA 96.37, QED 0.43
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(-c2ccc3ccc(OC)cc3c2)cc1
InChIKey: VTYIOQWBLJQVKT-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 stably expressed in CHO cells assessed as intracellular calcium flux by FLIPR assay
Measurement: EC50 = 6179 nM (pChEMBL 5.210000038146973)
Descriptors: MW 344.41, ALogP 5.1, HBA 2, HBD 1, PSA 46.53, QED 0.66
Compound (SMILES): CN1CCN(c2ccc(Nc3nc(-n4nc(N)c5ccccc54)c4cc[nH]c4n3)cc2F)CC1
InChIKey: JNNBKXWAICUKOY-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Mps1 (unknown origin) incubated for 120 mins in presence of substrate/ATP by ADP-Glo assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 457.52, ALogP 3.51, HBA 8, HBD 3, PSA 103.92, QED 0.38
Compound (SMILES): c1ccc(-c2ccc3nc(NCC4CC4)nc(NCC4CCNCC4)c3c2)cc1
InChIKey: ZTPRSFGGSCDKOB-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase TRIM58 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NG06
Assay: Displacement of Ac-DKSDLKAELERKK-C(BODIPY-FL-M)-RLAQIREEKKRKEE-NH2 peptide probe from TRIM58 (279 to 466 residue) (unknown origin) preincubated for 30 mins followed by probe addition by fluorescence polarization method
Measurement: EC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 387.53, ALogP 4.53, HBA 5, HBD 3, PSA 61.87, QED 0.56
Compound (SMILES): CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2cccc(OC)c2F)c(=O)n3Cc2c(F)cccc2F)cc1
InChIKey: OIQVILSAEGHGSQ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH-R expressed in HEK293 cells assessed as changes in intracellular cytosolic Ca2+ concentration by Fluo-4 Direct based FLIPR analysis
Measurement: IC50 = 1.78 nM (pChEMBL 8.75)
Descriptors: MW 639.66, ALogP 5.1, HBA 9, HBD 2, PSA 106.83, QED 0.22
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=S)Nc2nncs2)cc1
InChIKey: LVYCNIZDSXDSQV-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase subunit B ATPase activity using relaxed pNO1 plasmid as substrate incubated for 30 mins by microplate reader analysis
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 314.42, ALogP 1.52, HBA 6, HBD 2, PSA 83.98, QED 0.84
Compound (SMILES): COC(=O)/C(C#N)=C/c1cn(CC(=O)Nc2ccc(C)cn2)c2ccccc12
InChIKey: BPQKPKUDTOROME-OQLLNIDSSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Inhibition of MCT1 transport activity in human A549 cells using 3-BP as substrate assessed as reduction in intracellular 3-BP level by measuring increase in cell viability incubated for 72 hrs by MTT assay
Measurement: IC50 = 82.3 nM (pChEMBL 7.079999923706055)
Descriptors: MW 374.4, ALogP 3.06, HBA 6, HBD 1, PSA 97.01, QED 0.42
Compound (SMILES): O=c1cc(OCCCNC2CCN(Cc3ccccc3)CC2)c2ccc(-c3ccc(F)nc3)cc2o1
InChIKey: ZLIMJSWOHFSNQL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodine as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 1722 nM (pChEMBL 5.760000228881836)
Descriptors: MW 487.58, ALogP 5.02, HBA 6, HBD 1, PSA 67.6, QED 0.2
Compound (SMILES): O=C(Nc1cccc(-c2csc(N3CCN(CCO)CC3)n2)c1)c1cc(F)cc(F)c1
InChIKey: OKPUZUIIDOIRNG-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) incubated for 1 hr by mobility shift assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 444.51, ALogP 3.45, HBA 6, HBD 2, PSA 68.7, QED 0.61
Compound (SMILES): CC(=O)N1C(=O)Cc2ccccc21
InChIKey: NRWLXCRLJQEJHE-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 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 175.19, ALogP 1.12, HBA 2, HBD 0, PSA 37.38, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CSC(=S)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: VPTBDVGIPAWKIQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibition constant preincubated for 15 mins and measured for 10 to 100 sec by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 1808 nM (pChEMBL 5.739999771118164)
Descriptors: MW 540.74, ALogP 3.7, HBA 6, HBD 2, PSA 95.74, QED 0.44
Compound (SMILES): CCCNS(=O)(=O)c1ccc2c(c1)CC(N(Cc1cc(Cl)ccc1OCCC)C(=O)Cc1ccsc1)C2
InChIKey: VZILSTYXHWSXJE-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in mouse JJ74.A1 cells assessed as inhibition of LPS/ATP-induced IL-1 beta release stimulated with LPS for 4.5 hs followed by incubation with compound for 30 mins and ATP addition for 30 mins by ELISA
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 561.17, ALogP 5.62, HBA 5, HBD 1, PSA 75.71, QED 0.31
Compound (SMILES): O=c1cc(-c2cn(Cc3cn4cc(CNCC5CCC5)ccc4n3)nn2)nc2ccccn12
InChIKey: JOFJONGNUWXOIK-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 18.4 nM (pChEMBL 7.739999771118164)
Descriptors: MW 440.51, ALogP 2.54, HBA 9, HBD 1, PSA 94.41, QED 0.42
Compound (SMILES): O=C(c1ccccc1)c1ccc(Nc2ncccc2C(=O)O)cc1
InChIKey: JGZXLXOPEXKNLS-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH incubated for 30 mins
Measurement: IC50 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 318.33, ALogP 3.75, HBA 4, HBD 2, PSA 79.29, QED 0.7
Compound (SMILES): OC1CN(CCN2CCN(c3ncccc3C3Nc4ccccc4-n4cccc43)CC2)C1
InChIKey: NISUXBCLNRMWTQ-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N6T7
Assay: Activation of recombinant SIRT6 (unknown origin) deacetylase activity using fluoro peptide as substrate by microplate reader analysis
Measurement: EC50 = 58010 nM (pChEMBL 4.239999771118164)
Descriptors: MW 430.56, ALogP 2.19, HBA 7, HBD 2, PSA 59.8, QED 0.65
Compound (SMILES): CC1(C)NC(=O)c2ccc(Nc3ncc(C(=O)NCCO)c(N[C@H](CO)c4ccccc4)n3)cc21
InChIKey: XUMZYBNCKKLYCF-HXUWFJFHSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of N-terminal GST-tagged human recombinant HPK1 (1 to 346 residues) expressed in baculovirus-infected Sf9 cells using myelin basic protein as substrate by ADP-Glo kinase assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 476.54, ALogP 2.07, HBA 8, HBD 6, PSA 148.5, QED 0.27
Compound (SMILES): COc1ccc(-c2ccnc3cc(C(=O)N4CCNCC4)nn23)cc1OC.Cl
InChIKey: CPYLCIGAZHDDBN-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of human wild-type CFTR stably expressed in CHO-K1 cells co-expressing halide sensors YFP-H148Q/I152L assessed as CFTR-mediated iodide influx incubated for 10 mins by YFP fluorescence quenching assay
Measurement: EC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 367.41, ALogP 1.46, HBA 7, HBD 1, PSA 80.99, QED 0.75
Compound (SMILES): CN(c1ncnc2[nH]c(-c3ccc(CO)cc3)cc12)[C@@H](CO)c1ccccc1
InChIKey: BPKVTDLMFZLJIM-FQEVSTJZSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (530 to 910 residues) (unknown origin)
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 374.44, ALogP 3.29, HBA 5, HBD 3, PSA 85.27, QED 0.48
Compound (SMILES): CCc1nc2ccccc2n1-c1nc(N2CCOC[C@H]2C)c2scc(S(C)(=O)=O)c2n1
InChIKey: PLMXKDUGLIERIN-CYBMUJFWSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin)
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 457.58, ALogP 3.22, HBA 9, HBD 0, PSA 90.21, QED 0.46
Compound (SMILES): COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C3CCCCC3)c3cc(OC)c(OC)c(c3)OC[C@H](O)[C@H](O)COc3cccc2c3)cc1OC
InChIKey: KMMZNLFAOHLXKG-SWQWFPQGSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 (unknown origin)
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 761.91, ALogP 6.18, HBA 11, HBD 2, PSA 142.45, QED 0.25
Compound (SMILES): C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)(C(=O)O)C(=O)O)O[C@@H](n2cnc3c(NCc4ccccc4)nc(Cl)nc32)[C@@H]1O
InChIKey: AQTYPYCEBYTBRH-IHVPEWQASA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of soluble C-terminal 6His-tagged recombinant human CD73 (27 to 547 residues) expressed in CHO cells incubated for 1 hr by malachite green based spectrophotometer assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 608.01, ALogP 1.88, HBA 11, HBD 5, PSA 189.15, QED 0.09
Compound (SMILES): COc1cnc(Cl)c(F)c1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@H]2CC[C@H](OC)CC2)s1
InChIKey: KWDZVUMBUMWCFL-JOCQHMNTSA-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 507.98, ALogP 4.69, HBA 9, HBD 1, PSA 108.35, QED 0.46
Compound (SMILES): COc1cccc2c1[nH]c1c3[nH]c4ccccc4c3c3c(c21)C(=O)NC3=O
InChIKey: ZLTMWHVIRFGCRD-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal His10-StrepII tagged human ROCK2 catalytic domain (1 to 553 residues) expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 355.35, ALogP 3.85, HBA 3, HBD 3, PSA 86.98, QED 0.4
Compound (SMILES): COc1ccc2c(c1)C(=O)/C(=C/c1ccc(OC)c(O)c1)C2
InChIKey: VINVMJMYPLNQCK-NTUHNPAUSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human recombinant MIF enolase activity using phenylpyruvate as substrate
Measurement: IC50 = 73800 nM (pChEMBL 4.130000114440918)
Descriptors: MW 296.32, ALogP 3.23, HBA 4, HBD 1, PSA 55.76, QED 0.88
Compound (SMILES): Cn1cc(-c2ccnc3[nH]ccc23)c(-c2ccc(F)cc2)n1
InChIKey: PURIVPGRKIUWCS-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Displacement of kinase tracer 8 from NanoLuc-tagged CK1 delta (unknown origin) transfected in CHO cells by BRET assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 292.32, ALogP 3.77, HBA 3, HBD 1, PSA 46.5, QED 0.61
Compound (SMILES): NC(=O)c1cc(-c2ccc(F)cc2)c2ccc(C(N3CCOCC3)C(F)(F)F)cc2n1
InChIKey: CUWWHLOAEJYJHX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Negative allosteric modulation at human mGluR2 receptor stably expressed in DHFR null CHO cells co-expressing Galpha16 assessed as effect on intracellular calcium flux measured after 5 min by Fluo-4AM dye based FLIPR analysis
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 433.41, ALogP 4.08, HBA 4, HBD 1, PSA 68.45, QED 0.63
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2cccc(C3(C(=O)O)CC3)c2)cc1
InChIKey: GNGVDMYJKXLTKW-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) using fluorescein-coactivator peptide incubated for 3 hrs by TR-FRET assay
Measurement: EC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 522.43, ALogP 8.13, HBA 4, HBD 1, PSA 72.56, QED 0.25
Compound (SMILES): COc1cc(-c2nccc3nc(Nc4cccc5[nH]ccc45)nn23)cc(OC)c1OC
InChIKey: IHXNYNVXRKFVPV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using Poly-(Glu,Tyr 4:1) peptide as substrate in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 416.44, ALogP 4.04, HBA 8, HBD 2, PSA 98.59, QED 0.43
Compound (SMILES): CN(C)c1ccc2c(c1)/C(=C1/S/C(=N/c3cccc(Cl)c3Cl)NC1=O)C(=O)N2
InChIKey: OLNKDQHOYPRFIN-PEZBUJJGSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) by radiometric assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 433.32, ALogP 4.27, HBA 5, HBD 2, PSA 73.8, QED 0.69
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)NC(C)(C)C)C(=O)NCc2ccccc2)cc1
InChIKey: IJBNVVDUAVALPP-IBGZPJMESA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20s constitutive proteasome beta-5c
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 431.56, ALogP 2.26, HBA 4, HBD 3, PSA 104.37, QED 0.6
Compound (SMILES): Cc1ccc(-n2ncc3c(C(=O)NCc4cn(Cc5ccccc5)nn4)cc(-c4ccc5ccccc5c4)nc32)cc1
InChIKey: ZWHRVGJOHWSJAS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin)
Measurement: IC50 = 3934 nM (pChEMBL 5.409999847412109)
Descriptors: MW 549.64, ALogP 6.12, HBA 7, HBD 1, PSA 90.52, QED 0.26
Compound (SMILES): Cl.Cl.N[C@@H](Cc1ccc(OCCCCN2CCC(c3noc4cc(F)ccc34)CC2)cc1)C(=O)O
InChIKey: QAYNDLGELLZQFP-IKXQUJFKSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition of 5HT2A receptor (unknown origin) expressed in HEK293 cells by FLIPR Calcium 6 dye based assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 455.53, ALogP 3.96, HBA 6, HBD 2, PSA 101.82, QED 0.45
Compound (SMILES): CN1CCC(CNC(=O)c2ccc(COC3CCN(c4nnc(NC(=O)Cc5ccccc5)s4)CC3)cc2)CC1
InChIKey: DIGNEQZMBVAWJJ-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GLS1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 562.74, ALogP 3.98, HBA 8, HBD 2, PSA 99.69, QED 0.39
Compound (SMILES): COC(=O)c1cccc(C#Cc2ccc3c(c2)N(C)C(=S)[C@@H](NC(=O)c2n[nH]c(Cc4ccccc4)n2)CO3)c1
InChIKey: STNQRFZDXIJRCR-QHCPKHFHSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Binding affinity to recombinant RIPK1 (unknown origin) assessed as dissociation constant by kinomescan assay
Measurement: Kd = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 551.63, ALogP 3.54, HBA 7, HBD 2, PSA 109.44, QED 0.22
Compound (SMILES): N#Cc1cccc(COc2cc(OCc3cccc(-c4ccccc4F)c3Cl)ccc2CN2CC(C(=O)O)C2)c1
InChIKey: ZVBSLQNFWDZLJU-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 interaction (unknown origin) incubated for 1 hr by HTRF assay
Measurement: IC50 = 33600 nM (pChEMBL 4.46999979019165)
Descriptors: MW 557.02, ALogP 6.69, HBA 5, HBD 1, PSA 82.79, QED 0.23
Compound (SMILES): CCOP(=O)(OCC)C(Nc1ccc(S(N)(=O)=O)cc1)c1ccc(-c2ccccc2)cc1
InChIKey: JFYQHSPNAYLJRN-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 = 7344 nM (pChEMBL 5.130000114440918)
Descriptors: MW 474.52, ALogP 5.38, HBA 6, HBD 2, PSA 107.72, QED 0.38
Compound (SMILES): c1ccc(CNc2nc(-c3ccccn3)n[nH]2)cc1
InChIKey: RTUVBNBPMODREQ-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 251.29, ALogP 2.48, HBA 4, HBD 2, PSA 66.49, QED 0.75
Compound (SMILES): Cc1[nH]c(C(=O)Nc2nc3c(OC(C)c4ccccc4)cc(C(=O)O)cc3s2)cc1F
InChIKey: PRBDVRBLOLEPHS-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli full length wildtype GyrB24 (residue 1 to 220) supercoiling in presence of pNO1 plasmid incubated for 30 mins by microplate reader assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 439.47, ALogP 5.16, HBA 5, HBD 3, PSA 104.31, QED 0.38
Compound (SMILES): COc1ccc(/C=C/c2occc(=O)c2O)cc1O
InChIKey: YXDLTJVKFHHGCL-HWKANZROSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42) (unknown origin) self aggregation
Measurement: IC50 = 43730 nM (pChEMBL 4.360000133514404)
Descriptors: MW 260.25, ALogP 2.23, HBA 5, HBD 2, PSA 79.9, QED 0.88
Compound (SMILES): COc1cccc2oc(-c3ccccc3C(F)(F)F)cc(=O)c12
InChIKey: ZGTGKUZYZRPICZ-UHFFFAOYSA-N
Target: DNA polymerase eta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y253
Assay: Inhibition of C-terminal 6xHis-tagged human DNA polymerase eta (1 to 511 residues) expressed in Escherichia coli BL21 DE3 using 5'-IRD700-GCAGGTCGACTCCAAAG-3' primer/ 5'-TCGGTACCGGGTTAGCCTTTGGAGTCGACCTGC-3' template as DNA substrate incubated for 60 mins in presence of Mg2+ by bromophenol blue staining based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 320.27, ALogP 4.49, HBA 3, HBD 0, PSA 39.44, QED 0.7
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(NC(=O)COCCOCCNC(=O)CCCCC[N+]5=C(/C=C/C=C/C=C6\N(C)c7ccccc7C6(C)C)C(C)(C)c6ccccc65)cc4)cc23)c1F.O=C([O-])C(F)(F)F
InChIKey: LYIUTBXQFUHWHF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Binding affinity to BRAF V600E mutant in human WM278 cells by KINOMEscann Kinase binding assay
Measurement: Kd = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 1081.32
Compound (SMILES): NC(=O)c1ccc2c(c1)CCN(C(=O)c1cnn(CC3CCCCC3)c1)C2
InChIKey: MMJMKHAGMJOJND-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 366.47, ALogP 2.76, HBA 4, HBD 1, PSA 81.22, QED 0.9
Compound (SMILES): Nc1nc(NCCc2ccc(O)cc2)nc2c1nc(-c1cccs1)n2[C@@H]1SC[C@@H](O)[C@H]1O
InChIKey: XRKKJGGYJHRJNY-OWDMVUQNSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of R-PIA from human A1AR expressed in CHO cell membrane assessed as inhibition constant incubated for 60 mins by liquid scintillation counter analysis
Measurement: Ki = 8050 nM (pChEMBL 5.090000152587891)
Descriptors: MW 470.58, ALogP 2.46, HBA 11, HBD 5, PSA 142.34, QED 0.29
Compound (SMILES): Cc1cccc(C(=O)CSc2c[nH]c3ccccc23)c1
InChIKey: HFHVOJVNTAGSPY-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 RdRp transfected in HEK293T cells incubated for 24 hrs by CCK-8 assay
Measurement: EC50 = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 281.38, ALogP 4.45, HBA 2, HBD 1, PSA 32.86, QED 0.57
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(-c2ccc3c(c2)CCO3)cc1
InChIKey: ULDHKONUADWMSO-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 stably expressed in CHO cells assessed as intracellular calcium flux by FLIPR assay
Measurement: EC50 = 951 nM (pChEMBL 6.019999980926514)
Descriptors: MW 306.36, ALogP 3.87, HBA 2, HBD 1, PSA 46.53, QED 0.87
Compound (SMILES): CC(C)(C)c1ccc(C2=C(c3cn(CCCn4ccnc4)c4ccc(Br)cc34)C(=O)NC2=O)cc1
InChIKey: VEYJYPNBUVNGGI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) activity assessed as fluorescence intensity by ADP-Glo Kinase Assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 531.45, ALogP 5.56, HBA 5, HBD 1, PSA 68.92, QED 0.33
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3scnc3c2)C(=O)N1C
InChIKey: ZKFBDKVTMILKJQ-SLVCOGOPSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human CLK1 assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.49, ALogP 3.12, HBA 6, HBD 1, PSA 66.82, QED 0.79
Compound (SMILES): Cn1ccc(-c2nc(-c3cccnc3)no2)c1
InChIKey: LATSRERXTLVASZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-tagged PPARalpha in human RPTEC assessed as transcriptional activation incubated for 72 hrs under normoxic condition by luciferase assay
Measurement: EC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 226.24, ALogP 2.14, HBA 5, HBD 0, PSA 56.74, QED 0.67
Compound (SMILES): Cn1cc([C@H]2C[C@@H]2C(=O)Nc2cc3cc(C4CCN([C@]5(C)COC[C@@H]5O)CC4)c(Cl)cc3cn2)cn1
InChIKey: ZQNPWSJRKWOXCM-LQZFSELZSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant N-terminal GST-fused LRRK2 G2109S mutant (970 to 2527 residues) (unknown origin) using LRRKtide peptide as substrate assessed as inhibition of substrate phosphorylation preincubated with compound for 15 mins followed by substrate addition and measured after 90 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 510.04, ALogP 3.69, HBA 7, HBD 2, PSA 92.51, QED 0.54
Compound (SMILES): Cn1ncc2c(Nc3ccc(F)cc3)nc(NC[C@@H](N)c3ccccc3)nc21
InChIKey: LHWOHMJQJSQAMC-QGZVFWFLSA-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 = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 377.43, ALogP 3.36, HBA 7, HBD 3, PSA 93.68, QED 0.48
Compound (SMILES): NC(=O)C1Cc2nc(-c3ccc4c(c3)CCO4)n(-c3ccnc(N[C@@H]4CCCN(C(=O)C5CC5)C4)n3)c2C1
InChIKey: RAZYKDWHVGAGCG-GFOWMXPYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ATF2 as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 8.92 nM (pChEMBL 8.050000190734863)
Descriptors: MW 513.6, ALogP 2.28, HBA 8, HBD 2, PSA 128.26, QED 0.52
Compound (SMILES): Cc1ccc(Nc2ncnc3sc(-c4cccnc4C)cc23)c(C)c1
InChIKey: JNHJZHUBMWCZLG-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of GST-fused human recombinant PI5P4Kalpha expressed in Escherichia coli BL21(DE3) incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 346.46, ALogP 5.42, HBA 5, HBD 1, PSA 50.7, QED 0.54
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2ccc(N3CCCCC3)cc2)s1
InChIKey: JMWHYZUEBPOIGJ-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 409.52, ALogP 4.16, HBA 7, HBD 1, PSA 80.24, QED 0.68