lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)C(Cc1cn(-c2ccc(-c3ccc(C#N)cc3)cc2)nn1)NC(=O)C1(c2ncccc2C)CC1
InChIKey: HTXWLTSAWFRCQK-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Binding affinity to GST-tagged PIN1 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 505.58, ALogP 3.01, HBA 7, HBD 2, PSA 125.59, QED 0.38
Compound (SMILES): Cn1nccc1-c1ccc(CCC(O)(CC(=O)O)C(=O)O)cc1
InChIKey: YTJFFWVFYAZYDN-UHFFFAOYSA-N
Target: Na(+)/citrate cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q86YT5
Assay: Inhibition of human SLC13A5 transfected in HEK293T cells incubated for 30 mins by D4-citrate uptake assay
Measurement: IC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 318.33, ALogP 1.31, HBA 5, HBD 3, PSA 112.65, QED 0.71
Compound (SMILES): CNC(=O)C(Cc1cn(-c2ccc(-c3ccc(C#N)cc3)cc2)nn1)NC(=O)C1(c2cccc(C)c2)CC1
InChIKey: IDEONIWVCYOQED-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Binding affinity to GST-tagged PIN1 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 504.59, ALogP 3.62, HBA 6, HBD 2, PSA 112.7, QED 0.38
Compound (SMILES): NC(=O)c1ccc(COc2cccc(C3CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1
InChIKey: QSPYWIVZJCFYJY-QHCPKHFHSA-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 = 75.88 nM (pChEMBL 7.119999885559082)
Descriptors: MW 573.63, ALogP 4.12, HBA 8, HBD 2, PSA 132.8, QED 0.29
Compound (SMILES): Cc1nc(C(=O)NCC(=O)O)c(O)c(-c2ccc(F)cc2)n1
InChIKey: CPEIVVVSIWFZBG-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of HIF-PHD2 (unknown origin)
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 305.26, ALogP 1.11, HBA 5, HBD 3, PSA 112.41, QED 0.78
Compound (SMILES): O=C(NCc1ccc(F)cc1)C1c2ccccc2C(=O)N1Cc1cc2cccnc2[nH]1
InChIKey: FOSINXDOLAIHSG-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5 (1 to 637 residues)/MEP504 (2 to 342 residues)(unknown origin) expressed in baculovirus infected Sf21 insect cells using histone H4/SAM as substrate incubated for 5 hrs in presence of MTA by MTase Glo assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 414.44, ALogP 3.72, HBA 3, HBD 2, PSA 78.09, QED 0.52
Compound (SMILES): O=C(Cn1cc(COc2cc(OCc3cn(CC(=O)Nc4ccc(S(=O)(=O)Nc5ccccn5)cc4)nn3)c3c(-c4ccccc4)cc(=O)oc3c2)nn1)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1
InChIKey: YQKMPJQAUUZPFO-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human C-terminal His-tagged CA-9 (59 to 414 residues) expressed in baculovirus infected Sf9 insect cells
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 995.03, ALogP 5.47, HBA 18, HBD 4, PSA 286.41, QED 0.07
Compound (SMILES): Cc1cc(-c2cnn3c2C(=O)N(c2ccccc2)C[C@@H]3C)ccn1
InChIKey: PAJGJIONUBZTBJ-AWEZNQCLSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Negative allosteric modulator activity at human mGluR2 receptor expressed in CHO cell membrane measured by microplate scintillation and luminescence counting based [35S]GTPgammaS binding assay
Measurement: IC50 = 998 nM (pChEMBL 6)
Descriptors: MW 318.38, ALogP 3.47, HBA 4, HBD 0, PSA 51.02, QED 0.73
Compound (SMILES): Nc1nc2cc(CC[C@H]3C[C@@H](Nc4ncncc4C(=O)c4ccoc4)[C@H](O)[C@@H]3O)ccc2cc1Br
InChIKey: FPLQDRDURUABFB-RLTFZFDCSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 methyltransferase activity (unknown origin) using histone H4/SAM as substrate incubated for 80 mins by AlphaLISA assay
Measurement: IC50 = 225.8 nM (pChEMBL 6.650000095367432)
Descriptors: MW 538.4, ALogP 3.35, HBA 9, HBD 4, PSA 147.39, QED 0.26
Compound (SMILES): Cc1ccc(NC2CNC2)cc1C(=O)N[C@H](C)c1cccc(-c2ccc(Cl)s2)c1
InChIKey: XITVDTVVZKSFDD-OAHLLOKOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal his-tagged SARS CoV-2 PL protease (1564 to 1878 residues) expressed in BL21 (DE3) cells using Z-RLRGG-AMC as substrate preincubated for 10 mins followed by substrate addition and measured for 15 mins by fluorescence based analysis
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 425.99, ALogP 5.25, HBA 4, HBD 3, PSA 53.16, QED 0.51
Compound (SMILES): O=C(N/N=C(\CS(=O)(=O)c1ccccc1)[C@H](COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1)c1ccccc1
InChIKey: XFTQPZUUCHXBFM-CTIFCZGASA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of recombinant Cathepsin S (unknown origin) expressed in Escherichia coli using Z-Val-Val-Arg-AMC as substrate by fluorescence based assay
Measurement: Ki = 989 nM (pChEMBL 6)
Descriptors: MW 717.89, ALogP 4.33, HBA 8, HBD 3, PSA 155.5, QED 0.16
Compound (SMILES): Cc1cc(-c2c[nH]c3ncc(-c4ccc(C5CCN(C6CN(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)C6)CC5)cc4)nc23)ccc1C(=O)N(C)C
InChIKey: LXGXWTBAJXFYLG-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 = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 750.86, ALogP 4.77, HBA 9, HBD 2, PSA 151.91, QED 0.22
Compound (SMILES): C#CCN1C(=O)CNC(=O)/C1=C/c1ccc(C(=O)NCc2cccc(C(=O)NO)c2)cc1
InChIKey: MCRFDLGSJWXWCS-UNOMPAQXSA-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 432.44, ALogP 0.67, HBA 5, HBD 4, PSA 127.84, QED 0.23
Compound (SMILES): O=C(N[C@H](Cc1ccccc1)C(=O)O)c1ccccc1/N=N/c1c(O)ccc2ccccc12
InChIKey: DBNLSUFFVKPQAT-SPMBKGGMSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase by enzymatic assay
Measurement: IC50 = 20660 nM (pChEMBL 4.679999828338623)
Descriptors: MW 439.47, ALogP 5.39, HBA 5, HBD 3, PSA 111.35, QED 0.34
Compound (SMILES): Cc1nc(N[C@@H]2CCCN(CCCO)C2)nnc1-c1ccc2c(c1O)CCO2
InChIKey: USMKZKWZQUQTKC-CQSZACIVSA-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 reduction in pyroptosis pretreated for 3 hrs in presence of LPS followed by nigericin addition and measured after 1 hr by resazurin dye based analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 385.47, ALogP 1.75, HBA 8, HBD 3, PSA 103.63, QED 0.69
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)NCC1(CCCCc2ccc(F)cc2CN3)CCNCC1
InChIKey: GSFKGRBPSVDVPD-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 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 451.59, ALogP 4.51, HBA 7, HBD 3, PSA 79.17, QED 0.51
Compound (SMILES): O=C1NC(=O)[C@](CNC(=O)c2cnn(Cc3nccs3)n2)(C2CC2)N1
InChIKey: JOCSJKOWWFYXSY-AWEZNQCLSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP4
Assay: Inhibition of recombinant ADAMTS7 (unknown origin) using HiLyteFluor-488 DELSSMVLELRGLRT-K(QXL520)-E-NH2 as substrate incubated for 120 mins by FRET assay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 361.39, ALogP -0.5, HBA 8, HBD 3, PSA 130.9, QED 0.59
Compound (SMILES): Cc1cc2ncnn2cc1C1CCN(S(=O)(=O)c2ccc3nc[nH]c3c2)CC1
InChIKey: OYRJYNQYUCKCQW-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 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 396.48, ALogP 2.48, HBA 6, HBD 1, PSA 96.25, QED 0.57
Compound (SMILES): [2H]C([2H])([2H])OC(c1ccc(F)cc1C(F)(F)F)c1cnc2n1CCN(c1cn[nH]c(=O)c1Cl)C2
InChIKey: PPUJRRGGZRPLKZ-FIBGUPNXSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of TRPC5 (unknown origin) expressed in HEK293 cells assessed as reduction in englerin A stimulated Ca2+ influx by FLIPR assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 457.82, ALogP 3.53, HBA 6, HBD 1, PSA 76.04, QED 0.61
Compound (SMILES): CCC(=O)N(CC(=O)Nc1ccccc1C)Cc1ccccc1
InChIKey: WPJHTSRVSGHQPZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 = 25910 nM (pChEMBL 4.590000152587891)
Descriptors: MW 310.4, ALogP 3.37, HBA 2, HBD 1, PSA 49.41, QED 0.89
Compound (SMILES): C[C@@H]1CN(S(C)(=O)=O)CCN1Cc1cc2c(=O)n(C)cc(-c3ccn(C)n3)c2o1
InChIKey: XQODQNSFZKRZIC-CYBMUJFWSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD1 (unknown origin) assessed as dissociation constant by BROMOscan assay
Measurement: Kd = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 419.51, ALogP 1, HBA 8, HBD 0, PSA 93.58, QED 0.63
Compound (SMILES): Cc1nc(Cc2ccc(F)cc2)c(O)c(C(=O)NCC(=O)O)n1
InChIKey: MNJZVYOQKXSJCJ-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of HIF-PHD2 (unknown origin)
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 319.29, ALogP 1.03, HBA 5, HBD 3, PSA 112.41, QED 0.76
Compound (SMILES): O=C(NO)c1ccc(CC(=O)N2CCc3c([nH]c4ccccc34)C2)cc1
InChIKey: LUDLXALGIXHFKE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 349.39, ALogP 2.41, HBA 3, HBD 3, PSA 85.43, QED 0.5
Compound (SMILES): COc1cc(NC(=O)[C@H](N)CC(C)C)ccc1-c1ccnc2[nH]ccc12
InChIKey: JENLLCYZFDMMTR-QGZVFWFLSA-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 352.44, ALogP 3.55, HBA 4, HBD 3, PSA 93.03, QED 0.63
Compound (SMILES): Cn1ncc(S(=O)(=O)N2CCC(c3ccc4ncnn4c3)CC2)c1Cl
InChIKey: BGKSJLCSMVZTBH-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 = 176 nM (pChEMBL 6.75)
Descriptors: MW 380.86, ALogP 1.68, HBA 7, HBD 0, PSA 85.39, QED 0.69
Compound (SMILES): Nc1ccc2oc(CN3C(=O)c4cc(F)ccc4[C@]34CCN(Cc3ccc(F)cc3)C4=O)cc2n1
InChIKey: ZOMVQSCARKHOLD-SANMLTNESA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in human HCT-116 cells with MTAP KO assessed as decrease in SMDA level incubated for 48 hrs by immunofluorescence analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 474.47, ALogP 3.97, HBA 5, HBD 1, PSA 92.67, QED 0.48
Compound (SMILES): Cc1ccc(CNS(=O)(=O)c2ccc3c4c(cccc24)C(=O)N(CCN(C)C)C3=O)cc1
InChIKey: XYHHTDJEIRPNLX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Binding affinity to recombinant PLK1 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 14220 nM (pChEMBL 4.849999904632568)
Descriptors: MW 451.55, ALogP 2.78, HBA 5, HBD 1, PSA 86.79, QED 0.56
Compound (SMILES): COc1ncc(C#CC2CCN(Cc3cnc(NC(C)=O)s3)CC2)cn1
InChIKey: ZSINBCSGIUCGCZ-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of GST-tagged human recombinant OGA using fuoresceinmono-beta-o-N-acetylglucosarnine as substrate incubated for 60 mins under dark condition by microplate reader based analysis
Measurement: IC50 = 110.1 nM (pChEMBL 6.960000038146973)
Descriptors: MW 371.47, ALogP 2.16, HBA 7, HBD 1, PSA 80.24, QED 0.83
Compound (SMILES): COc1ncnc(C2CC2)c1-c1ncc2ccc(=O)n(Cc3ccc(-c4ccccn4)cc3)c2n1
InChIKey: FBXMEQULPHUWND-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TAF3
Assay: Inhibition of USP1-UAF1 complex (unknown origin) using Ub-7-amido-4-methylcoumarin as substrate incubated for 2 hrs by fluorescence based analysis
Measurement: IC50 = 252.8 nM (pChEMBL 6.599999904632568)
Descriptors: MW 462.51, ALogP 4.24, HBA 8, HBD 0, PSA 95.68, QED 0.37
Compound (SMILES): O=C(NCC(F)(F)F)c1cc(-c2cnc3[nH]c(-c4ccc(OCCN5CCNCC5)cc4)cc3c2)cs1
InChIKey: XJINQPXIAIYVNZ-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 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 529.59, ALogP 4.53, HBA 6, HBD 3, PSA 82.28, QED 0.31
Compound (SMILES): N#Cc1n[nH]c2ccc(NCc3cc(F)ccc3OCC(F)F)cc12
InChIKey: UWXAGMXVWDWRRX-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA G595R mutant (unknown origin) using TK as substrate incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 346.31, ALogP 3.83, HBA 4, HBD 2, PSA 73.73, QED 0.71
Compound (SMILES): C[C@H]1CCCN(Cc2cc(C(F)(F)F)c3nn(-c4cccc([C@@]5(C)CCNC(=O)C5)c4)c(=O)n3c2)C1
InChIKey: RNNGOKAOZYGEFA-GKVSMKOHSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of Cbl-b (unknown origin) by TR-FRET assay
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 501.55, ALogP 3.9, HBA 6, HBD 1, PSA 71.64, QED 0.59
Compound (SMILES): O=C(CCNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)Nc3ccc(OC(F)(F)F)c(F)c3)c(F)c2)C1)NO
InChIKey: QUGSSYCUBMQIII-ZDUSSCGKSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using PHOME as substrate preincubated for 10 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 609.53, ALogP 2.92, HBA 7, HBD 5, PSA 166.17, QED 0.17
Compound (SMILES): COc1ccccc1S(=O)(=O)Nc1cc2c(cc1-c1ccco1)NC(=O)C2=C(C)C
InChIKey: JEYWMXMCGVSPIM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 424.48, ALogP 4.5, HBA 5, HBD 2, PSA 97.64, QED 0.59
Compound (SMILES): COCc1ccc(-c2ccc3ncc4c(c3c2)n([C@H]2C[C@@H](CO)C2)c(=O)n4C)cn1
InChIKey: DLHJRAKHDORRSU-UJKQEGAGSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM in human HT-29 cells incubated for 2 hrs by Alexa Fluor 488/Hoeschst staining based plate reader assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 404.47, ALogP 3.04, HBA 7, HBD 1, PSA 82.17, QED 0.55
Compound (SMILES): c1cnc2c(-c3coc4cc(-c5ccc(N6CCNCC6)cc5)cnc34)cccc2c1
InChIKey: KNGDSLDIOAICSE-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 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 406.49, ALogP 5.12, HBA 5, HBD 1, PSA 54.19, QED 0.45
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1cc(NC(=O)c2ccc3ncccc3n2)cc(B(O)O)c1)C1CCCCC1
InChIKey: JJCBZFRZCRLUGS-QFIPXVFZSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of full-length PDE3B (M1 to E1112 residues) (unknown origin) using FAM-cAMP as substrate incubated for 120 mins by TR-FRET IMAP assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 489.34
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)c2sccc2S(=O)(=O)N(C)c2ccc(OCC)cc2)c1
InChIKey: CWBOWKBAALOURN-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 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 488.59, ALogP 4.4, HBA 7, HBD 1, PSA 102.01, QED 0.45
Compound (SMILES): CCc1ccc(-c2sc(N(c3cn[nH]c3)C3CC3)nc2C(N)=O)[nH]1
InChIKey: BXEGSGZHHMQVAG-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) in presence of ATP
Measurement: IC50 = 5330 nM (pChEMBL 5.269999980926514)
Descriptors: MW 342.43, ALogP 2.82, HBA 5, HBD 3, PSA 103.69, QED 0.64
Compound (SMILES): C/C=C/C(=O)Nc1cc2c(Oc3ccc(NC(=O)CCCc4ccc(OC)cc4)cc3F)ncnc2cc1OC
InChIKey: SVNFOGJWSOMBNJ-GQCTYLIASA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged human recombinant EGFR (695 to end residues) expressed in baculovirus infected Sf9 cells using Poly (4:1 Glu, Tyr) as substrate incubated for 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 544.58, ALogP 6.05, HBA 7, HBD 2, PSA 111.67, QED 0.22
Compound (SMILES): C[C@@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O)C2(C)C)C1CCCCC1
InChIKey: WNKMREDHFUJIQM-CISPMOHPSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal 6-his tagged SARS-CoV-2 main protease expressed in Escherichia coli BL-21-Gold(DE3) cells using DabcylKTSAVLQSGFRKM-(Edan) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence based Spectramax M2e microplate reader based analysis
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 431.58, ALogP 1.9, HBA 4, HBD 2, PSA 95.58, QED 0.6
Compound (SMILES): O=C(c1cccc(O)c1)N1CCC(Cc2cccc(Sc3ncccc3C(F)(F)F)c2)CC1
InChIKey: BRZOIOJSTMXLIE-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-nitrophenylacetate as substrate incubated for 30 mins by microplate reader analysis
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 472.53, ALogP 6.05, HBA 4, HBD 1, PSA 53.43, QED 0.49
Compound (SMILES): N[C@@H](Cc1ccccc1)C(=O)N1C[C@@H](CCB(O)O)C[C@](N)(C(=O)O)C1
InChIKey: OEOJDJIPKXUIRY-GRDNDAEWSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human recombinant ARG1 expressed in Escherichia coli using L-arginine hydrochloride as substrate assessed as inhibition of urea production incubated for 20 mins by colorimetric analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 363.22
Compound (SMILES): COc1ccc(O)c(Nc2ncc3cc(-c4ccc(-c5cccc(C)n5)cc4Cl)c(=O)n(CCCCN)c3n2)c1
InChIKey: AUGTXTWXBQFBCE-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 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 557.05, ALogP 5.68, HBA 9, HBD 3, PSA 128.18, QED 0.16
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](C)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: FWPWSKPKOOTENJ-AFUVYLBASA-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 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 3599.09
Compound (SMILES): COc1cc(-c2ccn3nc(NC(=O)NCCOc4cccnc4)cc3c2)cnc1OC
InChIKey: ZGOADLIMIODLBG-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 = 131.8 nM (pChEMBL 6.880000114440918)
Descriptors: MW 434.46, ALogP 3.01, HBA 8, HBD 2, PSA 111.9, QED 0.41
Compound (SMILES): CN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](CCl)[C@@H](NC(=O)[C@@H](N)CSC23CC4CC(CC(C4)C2)C3)[C@H]1O
InChIKey: HERNYZLLIUIKRL-ODUMNJGYSA-N
Target: Puromycin-sensitive aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P55786
Assay: Inhibition of human N-terminal His-tagged Puromycin-sensitive aminopeptidase extracted from Escherichia coli BL21 STAR (DE3) using alanine-4-methoxy-2-naphthylamide as substrate incubated for 30 mins by SpectraMax microplate reader analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 550.13, ALogP 1.9, HBA 10, HBD 3, PSA 131.42, QED 0.42
Compound (SMILES): CCn1cnc2c(NCc3ccc(-n4nc(C)cc4C)nc3)nc(-c3ccc(N)nc3)nc21
InChIKey: YDLMQUFPYQIYTL-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 = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 440.52, ALogP 3.3, HBA 10, HBD 2, PSA 125.25, QED 0.41
Compound (SMILES): CC(C)n1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)ccc3cnc(-c4c(Cl)cccc4Cl)nc32)cc1
InChIKey: JGUQTQJAOHIDBT-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TAF3
Assay: Inhibition of USP1-UAF1 complex (unknown origin) using Ub-7-amido-4-methylcoumarin as substrate incubated for 2 hrs by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 558.39, ALogP 7.28, HBA 6, HBD 0, PSA 65.6, QED 0.23
Compound (SMILES): Cn1ccnc1C(=O)c1ccc(NC(=O)CC(C(=O)O)c2csc(-c3ccccc3)n2)cc1
InChIKey: RTKAEEWKNXZBSL-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human LDH-A incubated for 10 mins in presence of NADPH by fluorescence based reader assay
Measurement: IC50 = 29910 nM (pChEMBL 4.519999980926514)
Descriptors: MW 460.52, ALogP 3.97, HBA 7, HBD 2, PSA 114.18, QED 0.38
Compound (SMILES): CNC(=O)[C@@H](Cc1cn(-c2ccc(-c3ccc(C#N)cc3)cc2)nn1)NC(=O)C1(c2ccccc2)CC1
InChIKey: VYZKTQAFGPNQBW-AREMUKBSSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Binding affinity to GST-tagged PIN1 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 490.57, ALogP 3.31, HBA 6, HBD 2, PSA 112.7, QED 0.39
Compound (SMILES): c1ccc2c(NCCCCCCNCCc3c[nH]cn3)c3c(nc2c1)CCCC3
InChIKey: OCIWKQUQLWGQQC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by microplate reader based analysis
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 391.56, ALogP 4.64, HBA 4, HBD 3, PSA 65.63, QED 0.42
Compound (SMILES): O=c1c2ccccc2c(-c2ccc(Cl)cc2)nn1CO[C@@H]1C=CO[C@H](CO)[C@@H]1O
InChIKey: KUEOTJXSGSPVMA-QWFCFKBJSA-N
Target: Galectin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00214
Assay: Binding affinity to human N-terminal galectin 8 (4 to 158 residues) expressed in Escherichia coli TUNER (DE3) incubated for 20 hrs in presence of IPTG by fluorescence anisotropy
Measurement: Kd = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 414.85, ALogP 2.33, HBA 7, HBD 2, PSA 93.81, QED 0.67
Compound (SMILES): Cc1nc(N(C)C(=O)Cc2ccc(-c3cc(F)ccc3F)cc2)sc1S(C)(=N)=O
InChIKey: JDZTWDISDHLKCR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Enzymatic Activity Assay: A protocol for determination of the carbonic anhydrase enzymatic activity at rt using the pH indicator method is described below:1 μL inhibitor (50 mM stock solution in DMSO) is diluted to a final test concentration ranging from 100 μM down to 1 nM (or 1 μL water in controls) and incubated for 2 min with 0.5 to 2 EU human Carboanhydrase I (180 U/mg) in 400 μL water and 200 μL phenol red indicator solution (20 mg/L). An enzymactic unit (EU) is defined as an amount which doubles the non catalyzied rate. The hydration reaction is initiated by adding 100 μL 0.5M bicarbonate buffer (0.3M Na2CO3; 0.2M NaHCO3) and subsequent dumping of CO2 through a needle (0.7×30 mm; 22 G×1.25) into the assay solution at a rate of 10 mL gas/minute. The time to colour change (pH 7.2) is determined with a microchronometer or stop watch.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.52, ALogP 4.64, HBA 5, HBD 1, PSA 74.12, QED 0.63
Compound (SMILES): COc1cc(C)ccc1NC(=O)Nc1ccccc1C(C)C
InChIKey: WAUFCBCHXGMTGG-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor expressed in Tango EDG2-bla U2OS cells co-expressing beta-arrestin/TEV protease fusion protein and beta-lactamase reporter gene assessed as inhibition of LPA-induced beta-arrestin recruitment preincubated for 30 mins followed by LPA addition and measured after 16 hrs by FRET based fluorescence analysis
Measurement: IC50 = 7230 nM (pChEMBL 5.139999866485596)
Descriptors: MW 298.39, ALogP 4.77, HBA 2, HBD 2, PSA 50.36, QED 0.85
Compound (SMILES): Clc1ccc(-c2ccn3c(-c4cnc5ccccc5n4)cnc3n2)cc1
InChIKey: ZVRLCWZHFXATFE-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of PKM2 (unknown origin) by LDH enzyme coupled assay
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 357.8, ALogP 4.66, HBA 5, HBD 0, PSA 55.97, QED 0.46
Compound (SMILES): Cc1ncc(S(=O)(=O)N2CCC(c3cn4ncnc4cc3C(F)(F)F)CC2)s1
InChIKey: XFGHZCRRIMVILS-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: EC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 431.47, ALogP 3.08, HBA 7, HBD 0, PSA 80.46, QED 0.64
Compound (SMILES): N#Cc1c(O)nc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nc1-c1ccc(Cl)cc1Cl
InChIKey: UJKLWKJOOKVYPM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 510.38, ALogP 3.41, HBA 8, HBD 3, PSA 159.06, QED 0.34
Compound (SMILES): O=C(O)CC(NC(=O)Cc1ccccc1)c1cccc(Cl)c1
InChIKey: KPNXJVGYPYRCHY-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human LDH-A incubated for 10 mins in presence of NADPH by fluorescence based reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 317.77, ALogP 3.21, HBA 2, HBD 2, PSA 66.4, QED 0.86
Compound (SMILES): Cc1ccc(NC2CNC2)cc1C(=O)N[C@H](C)c1cccc(-c2ccc(-c3ccccc3)s2)c1
InChIKey: JOORNACXUIRPKF-HXUWFJFHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal his-tagged SARS CoV-2 PL protease (1564 to 1878 residues) expressed in BL21 (DE3) cells using Z-RLRGG-AMC as substrate preincubated for 10 mins followed by substrate addition and measured for 15 mins by fluorescence based analysis
Measurement: IC50 = 4750 nM (pChEMBL 5.320000171661377)
Descriptors: MW 467.64, ALogP 6.27, HBA 4, HBD 3, PSA 53.16, QED 0.3
Compound (SMILES): N#Cc1cc(F)cc(Oc2ccc3c4c2[C@@H](F)[C@@H](F)[C@]4(O)C(F)(F)C3(F)F)c1
InChIKey: XBKXKZWZHRTYSX-OAGGEKHMSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Inhibition of HIF-2alpha (unknown origin)
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 403.25, ALogP 4.78, HBA 3, HBD 1, PSA 53.25, QED 0.73
Compound (SMILES): COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(C)cc2)N1
InChIKey: BEEVAEJHPKFYMA-MSOLQXFVSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Antagonist activity at human CCKBR
Measurement: IC50 = 64600 nM (pChEMBL 4.190000057220459)
Descriptors: MW 320.39, ALogP 3.25, HBA 3, HBD 2, PSA 54.12, QED 0.71
Compound (SMILES): Cc1ccc(NC2CNC2)cc1C(=O)N[C@H](C)c1cccc(-c2sc(CNC3CCCC3)cc2C)c1
InChIKey: FIXSVALKOSPPTR-OAQYLSRUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal his-tagged SARS CoV-2 PL protease (1564 to 1878 residues) expressed in BL21 (DE3) cells using Z-RLRGG-AMC as substrate preincubated for 10 mins followed by substrate addition and measured for 15 mins by fluorescence based analysis
Measurement: IC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 502.73, ALogP 5.94, HBA 5, HBD 4, PSA 65.19, QED 0.29
Compound (SMILES): O=C(NCc1ccc(F)cc1)C1c2ccc(F)cc2C(=O)N1Cc1cc2cccnc2[nH]1
InChIKey: BBYFVFBCLWNUQR-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5 (1 to 637 residues)/MEP504 (2 to 342 residues)(unknown origin) expressed in baculovirus infected Sf21 insect cells using histone H4/SAM as substrate incubated for 5 hrs in presence of MTA by MTase Glo assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 432.43, ALogP 3.85, HBA 3, HBD 2, PSA 78.09, QED 0.5
Compound (SMILES): CCC(CC)CCCCN1c2ccccc2Oc2ccc(Cl)cc21
InChIKey: RGFIELFJYFCWIQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of full length PIM1 (unknown origin) expressed in Escherichia coli BL21 (DE3) using RSRHSSYPAGT as peptide substrate incubated for 10 mins in presence of [gamma-32P]ATP by radiometric scintillation assay
Measurement: IC50 = 1199.1 nM (pChEMBL 5.920000076293945)
Descriptors: MW 343.9, ALogP 7.19, HBA 2, HBD 0, PSA 12.47, QED 0.49
Compound (SMILES): O[C@H]1c2c(C(F)(F)F)ncc(OC3CC(F)(F)C3)c2[C@@H](F)[C@H]1F
InChIKey: DVETUEMAJJBQMN-BBBLOLIVSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Inhibition of HIF-2alpha (unknown origin)
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 345.21, ALogP 3.67, HBA 3, HBD 1, PSA 42.35, QED 0.83
Compound (SMILES): CS(=O)(=O)/C=C/CNC(=O)c1cc(NS(=O)(=O)c2ccccc2)[nH]n1
InChIKey: ZQLPHQSRPOFFJE-WEVVVXLNSA-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 384.44, ALogP 0.5, HBA 6, HBD 3, PSA 138.09, QED 0.64
Compound (SMILES): CC(C)S(=O)(=O)c1ccccc1Nc1nc([C@H]2CC[C@H](N3CCC3)CC2)ncc1Cl
InChIKey: AKLKAOAZHFERJC-QAQDUYKDSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 2 hrs by FRET assay
Measurement: IC50 = 25.28 nM (pChEMBL 7.599999904632568)
Descriptors: MW 449.02, ALogP 4.79, HBA 6, HBD 1, PSA 75.19, QED 0.68
Compound (SMILES): Cc1cc(Nc2ncc(Br)c(Nc3ccccc3NS(=O)(=O)C3CC3)n2)ccc1N1CCCN(C)CC1
InChIKey: AYHLAGYMKZQTMA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin)
Measurement: IC50 = 61.33 nM (pChEMBL 7.210000038146973)
Descriptors: MW 586.56, ALogP 5.08, HBA 8, HBD 3, PSA 102.49, QED 0.34
Compound (SMILES): O=C1S/C(=C\c2c(Cl)cccc2Cl)C(=O)N1Cc1cccc([N+](=O)[O-])c1
InChIKey: UDMYIYYDWJXATK-NVNXTCNLSA-N
Target: Alpha-amylase (SINGLE PROTEIN), Sus scrofa domesticus
UniProt: Q7M328
Assay: Inhibition of porcine pancreatic Alpha-amylase using starch as substrate preincubated for 10 mins followed by substrate addition and measured after 15 mins by Bio-rad microplate reader analysis
Measurement: IC50 = 25150 nM (pChEMBL 4.599999904632568)
Descriptors: MW 409.25, ALogP 5.14, HBA 5, HBD 0, PSA 80.52, QED 0.4
Compound (SMILES): COCCCNc1ncnc2c1oc1nc(C)c(Cl)c(C)c12.Cl
InChIKey: DRAVXTBKCBLNKS-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 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 320.78, ALogP 3.49, HBA 6, HBD 1, PSA 73.07, QED 0.73
Compound (SMILES): Cc1ccc(N2CCN(C)CC2)cc1C(=O)NC1(c2cc(-c3cnn(C)c3)nc3ccccc23)CC1
InChIKey: MMVYUHFDLZLNDJ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV2 PLpro
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 480.62, ALogP 4.11, HBA 6, HBD 1, PSA 66.29, QED 0.47
Compound (SMILES): Clc1cc(Cl)c(Nc2nc(-c3cnc4ncccn34)cs2)c(Cl)c1
InChIKey: FAOLTFFXIJSELI-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of recombinant human PKM2 expressed in Escherichia coli preincubated for 30 mins followed by beta-NADH addition and measured over 20 mins by LDH-coupled enzyme assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 396.69, ALogP 5.56, HBA 6, HBD 1, PSA 55.11, QED 0.49
Compound (SMILES): CCN(CC)CC(O)COc1cc(C(C)C)ccc1C
InChIKey: GDIOPSMWYUORMT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 279.42, ALogP 3.2, HBA 3, HBD 1, PSA 32.7, QED 0.79
Compound (SMILES): Cc1cccc(C)c1N1CCC(n2c(=O)n(Cc3ccccc3C(F)(F)F)c3ccccc32)CC1
InChIKey: BUJGMJGVYBSSCC-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at recombinant human ProLink-tagged C5aR1 expressed in CHO-K1 cells assessed as reduction in hC5a stimulated beta-arrestin-2 recruitment by DISCO assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 479.55, ALogP 6.33, HBA 4, HBD 0, PSA 30.17, QED 0.34
Compound (SMILES): O=C1/C(=C/c2ccc(OCc3ccc(F)cc3)cc2)Oc2cc(O)ccc21
InChIKey: USOZWYNTHPTMDM-NHDPSOOVSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 362.36, ALogP 4.73, HBA 4, HBD 1, PSA 55.76, QED 0.68
Compound (SMILES): CCOc1ccc(N(C)S(=O)(=O)c2cc(Cl)sc2C(=O)Nc2cc(Cl)cc(C3OCCO3)c2)cc1OC
InChIKey: PAZUJBZUWKVGSF-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 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 587.5, ALogP 5.59, HBA 8, HBD 1, PSA 103.4, QED 0.35
Compound (SMILES): CC(C)c1cc(Oc2c(Cl)cc(-n3nc(CN)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O
InChIKey: HRNCQKBAXVJBKY-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Agonist activity at full length GST-tagged human THR-alpha LBD incubated for 1 hr in presence of fluorescein labeled SRC2-2 peptide by Lanthascreen TR-FRET assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 439.26, ALogP 1.69, HBA 8, HBD 3, PSA 148.75, QED 0.55
Compound (SMILES): CS(=O)(=O)c1ccc(-n2[se]c3ccccc3c2=O)cc1
InChIKey: LDVZWQWXVJBAAN-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of NDM-1 (unknown origin) using nitrocefin as substrate incubated for 15 to 60 mins by absorption based analysis
Measurement: IC50 = 7290 nM (pChEMBL 5.139999866485596)
Descriptors: MW 352.27
Compound (SMILES): CCOc1ccccc1-c1cc(C(=O)NC(C)/C=C/S(C)(=O)=O)n[nH]1
InChIKey: BCOGTWRAWDRSOP-MDZDMXLPSA-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 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 363.44, ALogP 2.15, HBA 5, HBD 2, PSA 101.15, QED 0.78
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)CCCN)CC2)cc1
InChIKey: OWEVZKZVCXMJAC-IVCVJKHQSA-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 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 1009.51
Compound (SMILES): CC1Cc2ccccc2N(c2cc(Cl)nc(OCCC(=O)O)n2)C1
InChIKey: UNTLIBYKHAHIIR-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Partial agonist activity at recombinant human RXR alpha LBD (223 to 462 residues) expressed in Escherichia coli Rosetta incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 347.8, ALogP 3.31, HBA 5, HBD 1, PSA 75.55, QED 0.84
Compound (SMILES): Fc1ccc(-c2coc3cc(-c4ccc(N5CCNCC5)cc4)cnc23)cc1
InChIKey: CJYPLQDLOHHSGA-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 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 373.43, ALogP 4.71, HBA 4, HBD 1, PSA 41.3, QED 0.56
Compound (SMILES): CN(C)c1ccc(Nc2nc(-c3ccc(O)cc3)nc3ccccc23)cc1
InChIKey: PKWMQFPQZNIVBI-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 = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 356.43, ALogP 4.81, HBA 5, HBD 2, PSA 61.28, QED 0.55
Compound (SMILES): CCCCCCC[C@H](O)[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O.Cl
InChIKey: CDOMZXDJQSLVRW-IRHSTTBYSA-N
Target: Glucosylceramidase (SINGLE PROTEIN), Bos taurus
UniProt: Q2KHZ8
Assay: Inhibition of bovine liver beta-glucosidase using p-nitrophenyl glycoside as substrate assessed as release of p-nitrophenol by spectrometric analysis
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 261.36, ALogP -0.24, HBA 5, HBD 5, PSA 92.95, QED 0.39
Compound (SMILES): Nc1ccc2cc(CN3C(=O)c4cc(F)ccc4[C@]34CCN(Cc3ccc(F)cc3)C4=O)[nH]c2n1
InChIKey: PFLMLTFIZDNHRL-SANMLTNESA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5 (1 to 637 residues)/MEP504 (2 to 342 residues)(unknown origin) expressed in baculovirus infected Sf21 insect cells using histone H4/SAM as substrate incubated for 5 hrs in presence of MTA by MTase Glo assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 473.48, ALogP 3.71, HBA 4, HBD 2, PSA 95.32, QED 0.47
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@](C)(CC(C)C)NC(=O)[C@@H](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(N)=O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)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
InChIKey: MLOLQJNKXBNWFW-JMUPIODPSA-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 = 0.041 nM (pChEMBL 10.390000343322754)
Descriptors: MW 4731.42
Compound (SMILES): Cc1cc(C(=O)Nc2cc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)ccc2C)no1
InChIKey: OSXAMQJTGRIXDP-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human CSF1R using pEY as substrate incubated for 40 mins in presence of [gamma33P]-ATP by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.82, ALogP 5.86, HBA 4, HBD 3, PSA 96.26, QED 0.46
Compound (SMILES): COc1ccc(-c2nc(CN3CCN(c4cccc(Cl)c4)CC3)cs2)cc1OC
InChIKey: CEISTWHPXZOPDR-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 = 5585 nM (pChEMBL 5.25)
Descriptors: MW 429.97, ALogP 4.8, HBA 6, HBD 0, PSA 37.83, QED 0.56
Compound (SMILES): Cc1nc2ncnn2c(NCc2cccnc2)c1Cc1cccc(N)c1
InChIKey: REKBZIINVKBDJD-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ENPP1 (unknown origin)
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 345.41, ALogP 2.61, HBA 7, HBD 2, PSA 94.02, QED 0.54
Compound (SMILES): O=C(O)c1cc2c(cc1F)NC(=O)[C@]21CC[C@@H](Oc2ncc(Cl)cc2Cl)CC1
InChIKey: QNYCACWVHNAPSQ-NTDHXHIGSA-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 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 425.24, ALogP 4.44, HBA 4, HBD 2, PSA 88.52, QED 0.76
Compound (SMILES): NC(=O)c1cc2c(cc1F)NC(=O)[C@]21CC[C@@H](Oc2ncc(Cl)cc2Cl)CC1
InChIKey: ZONIMUBBVXHJJG-NTDHXHIGSA-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 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 424.26, ALogP 3.84, HBA 4, HBD 2, PSA 94.31, QED 0.78
Compound (SMILES): O=C(NCCN1CCCC1)c1ccc2c(c1)CN(C(=O)c1cc3c(F)cc(C4CC4)cc3[nH]1)CC2
InChIKey: JCHKLQNINUXUAC-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of proMMP-9 (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 474.58, ALogP 4.21, HBA 3, HBD 2, PSA 68.44, QED 0.56
Compound (SMILES): CCOc1cc(N(C)c2c(-c3ccnc(C)c3)cnn2C[C@@H](C)O)ccc1C(F)(F)F
InChIKey: RXDUAHXCJRWZMO-OAHLLOKOSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Negative allosteric modulator activity at human mGluR2 receptor expressed in CHO cell membrane measured by microplate scintillation and luminescence counting based [35S]GTPgammaS binding assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 434.46, ALogP 4.82, HBA 6, HBD 1, PSA 63.41, QED 0.58
Compound (SMILES): Cc1nc2ncnn2c(N(C)C)c1Cc1cccc(F)c1
InChIKey: BJCJPPYJQMCKQD-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ENPP1 (unknown origin)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 285.33, ALogP 2.23, HBA 5, HBD 0, PSA 46.32, QED 0.74
Compound (SMILES): O=c1nc(NCc2ccc(C(F)(F)F)cc2)[nH]c2c1CN(Cc1cc(F)cc(F)c1)CC2
InChIKey: RRPNZYHPZAQYBK-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human Casein lysing protease P (HsClpP) assessed as increase in peptidase activity using fluorescent peptide AC-WLA-AMC as substrate measured after 2 hrs by SDS-PAGE/Kamus brilliant blue assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 450.41, ALogP 4.24, HBA 4, HBD 2, PSA 61.02, QED 0.57
Compound (SMILES): Cc1ccc(Oc2ccc3nc4c(c(N)c3c2)CCCCC4)cc1.Cl
InChIKey: QXJDCEIBSCUVGU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by spectrophotometric Ellman's method
Measurement: IC50 = 3790 nM (pChEMBL 5.420000076293945)
Descriptors: MW 318.42, ALogP 5.19, HBA 3, HBD 1, PSA 48.14, QED 0.66