lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCC1NC(=O)[C@H](C)NC(=O)[C@H](NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)N[C@@H](CO)C(=O)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: IOROBHGWRWINSG-QSRJNYPISA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using 0.5 nM tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 2893.49
Compound (SMILES): NC(=O)c1cc(-c2ccc(F)cc2)c2sc(COc3ccnc(C(F)(F)F)c3)cc2n1
InChIKey: ZABCKUYFELILSC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Negative allosteric modulation of rat mGlu2R expressed in HEK293 cells co-expressing Galpha15 assessed as decrease in glutamate-induced calcium mobilization preincubated for 2.3 mins followed by glutamate addition and measured after 1.7 mins by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 447.41, ALogP 5.19, HBA 5, HBD 1, PSA 78.1, QED 0.43
Compound (SMILES): Cl.N#Cc1ccc(/C=C/C(=O)Nc2cccc(OCC3CCNCC3)c2)cc1
InChIKey: VKOMBXQOWOLANU-HRNDJLQDSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 using fluorogenic ADHP as substrate preincubated for 30 mins followed by substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 361.45, ALogP 3.59, HBA 4, HBD 2, PSA 74.15, QED 0.77
Compound (SMILES): CC(C)n1cnc2c(NCc3cccc(/C=C/C(=O)NO)c3)nc(N3CCOCC3)nc21
InChIKey: HXJFYDSKJKWFNO-VOTSOKGWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human full-length C-terminal FLAG-tagged HDAC1 expressed in baculovirus expression system using Ac-peptide-AMC as substrate preincubated for 15 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 437.5, ALogP 2.37, HBA 9, HBD 3, PSA 117.43, QED 0.29
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CCN3CCN(CCC(=O)Nc4ccc(cc4)C[C@@H](NS(=O)(=O)c4ccccc4)C(=O)N2)CC3)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: GUZDUMGZMCJBMI-JYFAEEROSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin using Mes-DSer(Bzl)-Phe-Arg-AMC as substrate by Dixon plot analysis
Measurement: Ki = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 807.98, ALogP 2.19, HBA 9, HBD 7, PSA 218.92, QED 0.11
Compound (SMILES): CC(C)NC(=O)c1sc(-c2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)nc1Nc1ccc(N2CCOCC2)cc1
InChIKey: ZXJIJNHXMGZWCG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant full length N-terminal His tagged BTK expressed in baculovirus infected Sf9 cells using poly (Glu,Tyr) 4:1 as substrate measured after 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 62845 nM (pChEMBL 4.199999809265137)
Descriptors: MW 597.79, ALogP 7.08, HBA 7, HBD 3, PSA 95.59, QED 0.2
Compound (SMILES): N#Cc1ccc(N2CCC(Oc3ccc(F)cc3F)CC2)c(NC(=O)c2cscn2)c1
InChIKey: VXQKVGKXAVZJTA-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 440.48, ALogP 4.59, HBA 6, HBD 1, PSA 78.25, QED 0.63
Compound (SMILES): Cc1cnc(NC(=O)COc2ccccc2C)cn1
InChIKey: IMWZQTUQLKBJNO-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of His6-tagged NOTUM purified from human HEK293S cells using OPTS as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 257.29, ALogP 2.11, HBA 4, HBD 1, PSA 64.11, QED 0.91
Compound (SMILES): c1cc2c(cc1-c1cnn3ccc(NCCN4CCCCC4)nc13)OCO2
InChIKey: MSCCKFVOIUKYFD-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant N-Terminal GST-tagged human RET V804M mutant (658 to end residues) incubated for 15 mins followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 365.44, ALogP 3.02, HBA 7, HBD 1, PSA 63.92, QED 0.75
Compound (SMILES): Oc1c(C(c2cnccn2)N2CCOCC2)ccc2cccnc12
InChIKey: QQQYRFKIAWLFSX-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 322.37, ALogP 2.15, HBA 6, HBD 1, PSA 71.37, QED 0.8
Compound (SMILES): O=C(NNS(=O)(=O)c1ccc2ccccc2c1)c1cccc(C(F)(F)F)c1F
InChIKey: RAFCARAEYQPGRJ-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 412.36, ALogP 3.62, HBA 3, HBD 2, PSA 75.27, QED 0.51
Compound (SMILES): C[C@H]1CN(c2ccc3nc(-c4ccccc4)c(-c4ccncc4)n3n2)CCN1
InChIKey: FITMIUQFSHIELS-INIZCTEOSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein as substrate after 2 hrs in presence of [33P]-ATP by scintillation counting analysis
Measurement: IC50 = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 370.46, ALogP 3.26, HBA 6, HBD 1, PSA 58.35, QED 0.6
Compound (SMILES): COc1ccc([C@@H](C)NC(=O)c2ccc(CC3CCN(Cc4ccc5ccccc5c4)CC3)cc2)cc1
InChIKey: UVORFKQMLBPCAQ-XMMPIXPASA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1 (unknown origin) expressed in CHO cells co-expressing aequorin incubated for 10 mins by luminescence assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 492.66, ALogP 6.79, HBA 3, HBD 1, PSA 41.57, QED 0.29
Compound (SMILES): O=C(O)c1cc2c3c(c1)C1CCCCC1CN3C(c1ccccc1)C1CC=CC21
InChIKey: LGARIUWONWUFPT-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of N-terminal 6x-His-tagged recombinant human SOS1 catalytic domain (residues 564 to 1049 residues) expressed in Escherichia coli BL21 (DE3) assessed as reduction in 50 nM SOS1-mediated GDP/GTP nucleotide exchange upon 2 uM N-terminal-GST-tagged H-Ras (1 to 166 residues) by BODIPY-FL-GDP dissociation assay
Measurement: IC50 = 43500 nM (pChEMBL 4.360000133514404)
Descriptors: MW 385.51, ALogP 5.89, HBA 2, HBD 1, PSA 40.54, QED 0.66
Compound (SMILES): Cc1ccc2nc([C@H](CC3CCN(C(=O)C(C)C)CC3)N3CC(=O)N(c4ccc(Oc5ccccc5)cc4)CC3=O)n(C)c2c1
InChIKey: PYNSRWPXURAEMH-YTTGMZPUSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at GST-tagged FXR LBD (unknown origin) assessed as inhibition of GW4064-induced fluorecein-labeled SRC2-2 coactivator recruitment by Lanthascreen TR-FRET assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 607.76, ALogP 5.88, HBA 6, HBD 0, PSA 87.98, QED 0.25
Compound (SMILES): COc1ccccc1N1CCC2(CCN(CCCSc3nnc(-c4ccccc4)n3C)C2)CC1
InChIKey: OZCCDFXOCARGSE-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from recombinant human D3 receptor stably expressed in HEK293 cell membranes measured after 60 mins by scintillation counting analysis
Measurement: Ki = 27.8 nM (pChEMBL 7.559999942779541)
Descriptors: MW 477.68, ALogP 4.97, HBA 7, HBD 0, PSA 46.42, QED 0.34
Compound (SMILES): O=c1c(-c2ccccc2)c2n(c(=O)n1CCCCN1CCCC(c3c[nH]c4ccccc34)C1)CCCC2
InChIKey: DSIMOSUKRNEDEJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor expressed in CHO-K1 cell membranes incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 496.66, ALogP 5.15, HBA 5, HBD 1, PSA 63.03, QED 0.36
Compound (SMILES): COc1cc(C(=O)Nc2cc(OC(F)(F)F)ccc2-n2cncn2)ccc1OCC(C)(C)C
InChIKey: CCVWKNAWSWXFGT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Negative allosteric modulation of rat mGlu7 receptor expressed in HEK cells harboring Ga15 assessed as reduction in L-AP4-induced calcium flux preincubated for 142 secs followed by agonist addition and measured after 120 secs by Fluo-4-AM-dye based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.44, ALogP 4.85, HBA 7, HBD 1, PSA 87.5, QED 0.54
Compound (SMILES): O=C(NC1CCN(S(=O)(=O)[C@H]2CC[C@H](NCCCC(F)(F)F)CC2)CC1)c1cc(C2CC2)on1
InChIKey: JUIJVVAAYOHJLW-SAABIXHNSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Inhibition of recombinant N-terminal FLAG/His-tagged SMYD3 (unknown origin) expressed in baculovirus infected insect cells using 3H-SAM as substrate assessed as 3H-MEKK2 methylation incubated for 40 mins by scintillation proximity assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 506.59, ALogP 3.32, HBA 6, HBD 2, PSA 104.54, QED 0.5
Compound (SMILES): CN(C)S(=O)(=O)c1cc(NC(=O)CCl)ccc1-c1ccccc1
InChIKey: PVKKNPBCIKTBNJ-UHFFFAOYSA-N
Target: Glutathione S-transferase omega-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P78417
Assay: Inhibition of recombinant GSTO1-1 (unknown origin) expressed in Escherichia coli using S-(4-nitrophenacyl)glutathione as substrate preincubated for 2 mins followed by substrate addition by 4-NPG assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 352.84, ALogP 2.78, HBA 3, HBD 1, PSA 66.48, QED 0.84
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1ccc(-c3ccc(OCCCOc4nonc4S(=O)(=O)c4ccccc4)cc3)cc1)CC2
InChIKey: CMWXNLVOKPCLDB-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 (unknown origin) expressed in MDCK cells assessed as decrease in calcein-AM transport after 30 mins by fluorescence assay
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 641.75, ALogP 5.99, HBA 10, HBD 0, PSA 113.22, QED 0.14
Compound (SMILES): CCOC(=O)c1sc2c(c1C)c(=O)n(CCO)c(=O)n2CCc1ccccc1
InChIKey: QYWCWTDAWUBHFE-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of ACC1 (unknown origin)
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 402.47, ALogP 1.94, HBA 8, HBD 1, PSA 90.53, QED 0.61
Compound (SMILES): Cn1cc(Nc2nccc(-c3ccc4c(c3)C(=O)N(Cc3cccc(Cl)c3)C4)n2)cn1
InChIKey: ILSJLXUKMFFJNT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of ERK1 (unknown origin) using lipid as substrate after 40 mins by ADP-Glo luminescence assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 430.9, ALogP 4.43, HBA 6, HBD 1, PSA 75.94, QED 0.51
Compound (SMILES): Fc1ccc(Cn2ccc3c(N4CCC(N5CCCCC5)CC4)nc(Cl)nc32)cc1
InChIKey: QIHGFSRFUIRMKU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in HEK-293 cells incubated for 90 mins by radioligand displacement assay based Cheng-Prusoff equation analysis
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 427.95, ALogP 4.73, HBA 5, HBD 0, PSA 37.19, QED 0.56
Compound (SMILES): C[C@@H](N(C)c1nc(-c2ccncc2)nc2cnccc12)C(F)(F)F
InChIKey: SBPQHDLJGZBWTL-SNVBAGLBSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 333.32, ALogP 3.47, HBA 5, HBD 0, PSA 54.8, QED 0.73
Compound (SMILES): O=S(=O)(NCc1ccc(-c2ccccc2)cc1)c1cc2cc(Br)ccc2[nH]1
InChIKey: BTSRRDYCHLMCRE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Negative allosteric modulation of human CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP55940 induced beta arrestin recruitment preincubated for 30 mins followed by addition of CP55940 for 90 mins by chemiluminescence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 441.35, ALogP 5.08, HBA 2, HBD 2, PSA 61.96, QED 0.45
Compound (SMILES): CC(C)(C)OC(=O)N1CC[C@@H]2[C@H](c3ccsc3)Nc3c(ccc4c3CCCC4)[C@@H]21
InChIKey: QXEBBPGCVMMMOF-URVUXULASA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at PXR (unknown origin) by AlphaScreen assay
Measurement: EC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 410.58, ALogP 6.09, HBA 4, HBD 1, PSA 41.57, QED 0.62
Compound (SMILES): CCCCCCCN1C(=O)C2C3c4ccccc4C(Br)(c4ccccc43)C2C1=O
InChIKey: KJFYKBCYSRGUJE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant cannabinoid CB1 receptor expressed in HEK293 cell membranes incubated for 90 mins by Cheng-Prusoff equation analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 452.39, ALogP 5.36, HBA 2, HBD 0, PSA 37.38, QED 0.34
Compound (SMILES): Cc1cccc(Cl)c1C(=O)c1cn(-c2ccc(C(=O)O)cc2)c2ccccc12
InChIKey: FEUCSULPDIVIMX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Transactivation of recombinant GAL4-DBD fused RORgammat LBD (unknown origin) expressed in HEK293T cells incubated for 18 to 24 hrs by dual-Glo luciferase assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 389.84, ALogP 5.52, HBA 3, HBD 1, PSA 59.3, QED 0.47
Compound (SMILES): CNC(=O)c1ccc2[nH]nc(-c3cccc(C(=O)NCc4cccc5ccccc45)c3)c2c1
InChIKey: XFFQXAAMEPBCMG-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CSNK1D (unknown origin) using CSNK1D/Ser/Thr 11 peptide incubated for 1 hr by FRET based Z'-LYTE assay
Measurement: IC50 = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 434.5, ALogP 4.67, HBA 3, HBD 3, PSA 86.88, QED 0.38
Compound (SMILES): Cl.Cl.O=C(O)c1cccc(-c2cc(NC(=O)c3ccc(O[C@H]4CCNC4)c(-c4ccc(F)c(F)c4)c3)ccc2O[C@H]2CCNC2)c1
InChIKey: ZZLJPUPUIZELOW-HWTGJJCHSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of protein interaction between C-terminal 6x-histidine tagged full-length beta-catenin (1 to 781 residues) (unknown origin)/N-terminal biotinylated human BCL9 ( 350 to 375 residues) incubated for 1 hr by Alpha-screen competitive inhibition assay
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 599.63, ALogP 5.73, HBA 6, HBD 4, PSA 108.92, QED 0.19
Compound (SMILES): Cc1cc(C)nc(SCC(=O)Nc2ccc(Sc3ccccc3)cc2)n1
InChIKey: KOUOSAPHOUALKH-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant SIRT2 (unknown origin) using RLIK(Ac)AMC as substrate assessed as reduction in deacetylase activity after 2 hrs in presence of NAD+ by fluorescence assay
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 381.53, ALogP 4.98, HBA 5, HBD 1, PSA 54.88, QED 0.48
Compound (SMILES): Cc1ccc2c(C3=C(c4nn(C)c5ncccc45)C(=O)NC3=O)cn(CCCn3ccnc3)c2c1
InChIKey: HIDXSOQYNFDZGM-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant human N-terminal GST-fused IDH1 R132H mutant expressed in Escherichia coli using alpha-ketoglutarate as substrate preincubated for 15 mins followed by substrate addition
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 465.52, ALogP 3.09, HBA 8, HBD 1, PSA 99.63, QED 0.39
Compound (SMILES): CN1C(=O)C(c2ccccc2)(c2cccc(-c3cccc(-c4ccccc4)c3)c2)N=C1N
InChIKey: RMAXPKCSJAUMAL-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 (1 to 460 residues) expressed in baculovirus infected insect cells using Rh-EVNLDAEFK-quencher as substrate measured after 90 mins by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.51, ALogP 5.05, HBA 3, HBD 1, PSA 58.69, QED 0.51
Compound (SMILES): O=C(CCc1ccc(O)c(O)c1)Nc1nc(-c2ccc(O)cc2)c(Cc2ccccc2)s1
InChIKey: HPYBZDVPEAHADU-UHFFFAOYSA-N
Target: Phospholipid transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P55058
Assay: Inhibition of PLTP in plasma (unknown origin) assessed as reduction in phospholipid transfer from phospholipid liposome to HDL measured after 1 hr
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 446.53, ALogP 5.09, HBA 6, HBD 4, PSA 102.68, QED 0.3
Compound (SMILES): COc1ccc2nc3sc(C(=O)O)c(N)c3cc2c1
InChIKey: RYEOQWJCGLBDIG-UHFFFAOYSA-N
Target: Urea transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97689
Assay: Inhibition of urea transporter B in Sprague-Dawley rat erythrocytes incubated for 6 mins by spectrophotometric analysis based erythrocyte lysis assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 274.3, ALogP 2.74, HBA 5, HBD 2, PSA 85.44, QED 0.75
Compound (SMILES): Cc1csc(Sc2nn([C@H]3C[C@H](O)[C@@H](COS(N)(=O)=O)O3)c3ncnc(N)c23)n1
InChIKey: GXACJNQNAPRWQU-DJLDLDEBSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Enzyme Assay: The total volume of the ATG7 enzymatic assay is 50 μL and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 0.01% Tween-20, 25 mM NaCl, 5 mM MgCl2, 10 μM ATP, 250 μM GSH, 5 nM ATG3-GST, 5 nM Flag-Gabarap, 100 μM TCEP and 0.15 nM recombinant human His-ATG7 enzyme. The enzymatic reaction mixture, with and without inhibitor, was incubated at 24° C. for 105 min in a 384-well plate before termination with 25 μM of Stop/Detection buffer (0.1M HEPES Hemisodium pH 7.5, 0.05% Tween20, 20 mM EDTA, 410 mM KF, 0.53 nM Europium-Cryptate labeled monoclonal anti-Flag M2 Antibody (CisBio International) and 8.125 μg/ml PHYCOLINK goat anti-GST allophycocyanin (XL-APC) antibody (Prozyme)). After incubation for 2 hours at 24° C., quantification of FRET is performed on the Pherostar (BMG Labtech). Percentage inhibition values at a single concentration or enzyme inhibition (IC50) values are determined from those curves. One skilled in the art will appreciate that the values generated either as percentage inhibition at a single concentration or IC50 values are subject to experimental variation.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 459.54, ALogP 0.19, HBA 13, HBD 3, PSA 181.36, QED 0.46
Compound (SMILES): Cn1c(=O)[nH]c2ccc(OCCCc3ccccc3)cc21
InChIKey: BDQVJWNGVMLMEI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in insect cells using p-tyramine as substrate preincubated for 30 mins followed by substrate addition measured for 15 mins by resorufin dye-based fluorescence assay
Measurement: IC50 > 500000 nM (pChEMBL 3.3010001182556152)
Descriptors: MW 282.34, ALogP 2.88, HBA 3, HBD 1, PSA 47.02, QED 0.73
Compound (SMILES): Cc1ccc(C#CCN(CC[C@H](N)C(=O)O)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1C(N)=O
InChIKey: YIGPBQZMWQTGHD-IKEGABRUSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of full-length human N-terminal TEV cleavage site NNMT (1 to 270 residues) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIPL cells using nicotinamide as substrate preincubated for 10 mins in presence of AdoMet followed by substrate addition by fluorescence based SAHH-coupled assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 538.57, ALogP -1.41, HBA 12, HBD 6, PSA 228.96, QED 0.17
Compound (SMILES): C#CCN1CCC(/C=C/c2cc(F)c(F)cc2F)CC1
InChIKey: JPEBLVLDROZSLU-ONEGZZNKSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human microsomal MAOB expressed in baculovirus infected BTI insect cells using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured over 20 mins by amplex red reagent-based horseradish peroxidase-coupled fluorometric assay
Measurement: IC50 = 436.2 nM (pChEMBL 6.360000133514404)
Descriptors: MW 279.31, ALogP 3.46, HBA 1, HBD 0, PSA 3.24, QED 0.6
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)NC1CCSCc2cccc(c2)CSCCC(C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC1=O)[C@@H](C)CC
InChIKey: CDZVTUKRTVEPSE-HIAGSHEGSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Inhibition of HIV1 gp41-induced cell-cell fusion between viral envelope expressing human HL2/3 cells to CD4/CCR5 receptor expressing TZM-bl cells after 6 hrs by luciferase assay
Measurement: EC50 = 33.9 nM (pChEMBL 7.46999979019165)
Descriptors: MW 2616.07
Compound (SMILES): COc1cc(C(=O)N2CCC(O)CC2)ccc1Nc1ccc2c(c1)N(C1CCCC1)[C@H](C)C(=O)N2C
InChIKey: UFJLBLXSGFZNIM-GOSISDBHSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Bio-JQ1 from recombinant human His6 tagged BRD4 bromodomain 1 by alphascreen assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 492.62, ALogP 4.15, HBA 6, HBD 2, PSA 85.35, QED 0.65
Compound (SMILES): N#Cc1cccc(C(=O)Nc2ccc3c(c2)C(N2CC4CCC(C2)N4C(=O)CC2CCC2)CC3)c1
InChIKey: OZGPLVITFNLGIH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled biotinylated RORgammat LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((20-methoxy-[1,10-biphenyl]-4-yl)methyl)benzenesulfonamide-induced co-activator europium-labeled biotinylated SRC1 peptide recruitment after 1 hr by LANCE-FRET assay
Measurement: IC50 = 366.7 nM (pChEMBL 6.440000057220459)
Descriptors: MW 468.6, ALogP 4.66, HBA 4, HBD 1, PSA 76.44, QED 0.69
Compound (SMILES): CCCCCCCCCCCC(C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O
InChIKey: AHLBNYSZXLDEJQ-CZEMMQRTSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of human C-terminal HA-tagged DAGLalpha expressed in HEK293F cell membrane fractions using PNP butyrate as substrate by colorimetric surrogate substrate assay
Measurement: IC50 = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 495.75, ALogP 6.88, HBA 5, HBD 1, PSA 81.7, QED 0.09
Compound (SMILES): COc1ccc2c(c1)C(=O)N(c1ccccc1)C2=O
InChIKey: MHLYJWUXEFWYLM-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in LPS-primed mouse J774A.1 cells assessed as reduction in IL-1beta level preincubated for 1 hr followed by addition of ATP and measured after 30 mins by ELISA method
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 253.26, ALogP 2.5, HBA 3, HBD 0, PSA 46.61, QED 0.77
Compound (SMILES): Fc1ccc(Oc2nc(Nc3ccc(-c4nnn[nH]4)cc3)ncc2Cl)cc1
InChIKey: MECUOQXLGUGXEZ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin)
Measurement: IC50 = 0.012 nM (pChEMBL 10.920000076293945)
Descriptors: MW 383.77, ALogP 3.99, HBA 7, HBD 2, PSA 101.5, QED 0.54
Compound (SMILES): O=C(CCCC(=O)c1ccccc1)Nc1nnc(CCCCc2nnc(NC(=O)CCCC(=O)c3ccccc3)s2)s1
InChIKey: CGVYOAMHRNUBJQ-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GAC (unknown origin) assessed as NADH formation using 1.8 to 13 mM glutamine as substrate preincubated for 60 mins by resorufin dye based assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 604.76, ALogP 5.94, HBA 10, HBD 2, PSA 143.9, QED 0.11
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)C(C)C)C(C)C)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: YHAIKRNQLCASRN-JJVFRUARSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 2580.02
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C(C)C
InChIKey: IEGUVYIHTPSQMZ-RWNRWPICSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 644.27 nM (pChEMBL 6.190000057220459)
Descriptors: MW 2361.74
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(Oc3ccccc3)c(O)cc2Br)C1=O
InChIKey: FTWNFNKLBIPWQK-NVNXTCNLSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 406.26, ALogP 4.61, HBA 5, HBD 1, PSA 66.84, QED 0.75
Compound (SMILES): c1nc(N2CCC(N3CCOCC3)CC2)c2ccn(CCN3CCOCC3)c2n1
InChIKey: HTSCOQMUKUKSTP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in HEK-293 cells incubated for 90 mins by radioligand displacement assay based Cheng-Prusoff equation analysis
Measurement: Ki = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 400.53, ALogP 1.06, HBA 8, HBD 0, PSA 58.89, QED 0.74
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(N4Cc5cccc(N(C)S(C)(=O)=O)c5C4)n3)cc2)CC1
InChIKey: OIXHMSMLJCOUJT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of N-terminal His-tagged recombinant human AXL (473 to end amino acids) expressed by baculovirus in Sf9 cells using axltide substrate and ATP by ADP-Glo luminescence assay
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 589.64, ALogP 3.82, HBA 8, HBD 1, PSA 101.98, QED 0.46
Compound (SMILES): COc1ccc(NC(=O)c2ccc(CN3C(=O)c4ccc(Cl)cc4NC(=O)[C@H]3Cc3ccccn3)cc2Cl)nc1
InChIKey: AOQJQNRUSUKQGK-RUZDIDTESA-N
Target: Toxin B (SINGLE PROTEIN), Clostridioides difficile
UniProt: P18177
Assay: Inhibition of Clostridium difficile toxin B transfected in CHO cells assessed as reduction in caspase 3/7 activation pre-incubated for 1 hr before TcdB addition by luminescence based assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 576.44, ALogP 5.25, HBA 6, HBD 2, PSA 113.52, QED 0.31
Compound (SMILES): O=c1cc([C@H]2CC[C@H](S)CC2)oc2c1ccc1ccccc12
InChIKey: HOFSLXFSYHAENV-HDJSIYSDSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate after 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 40.3 nM (pChEMBL 7.389999866485596)
Descriptors: MW 310.42, ALogP 4.9, HBA 3, HBD 1, PSA 30.21, QED 0.51
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCSC(=S)N(C)C)cc3)ncc2F)c1
InChIKey: WTHKLUHTPQDCPI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant full length BTK expressed in baculovirus in Sf9 insect cells using Poly (4:1 Glu, Tyr) as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 1.44 nM (pChEMBL 8.84000015258789)
Descriptors: MW 512.64, ALogP 5.19, HBA 8, HBD 3, PSA 91.41, QED 0.19
Compound (SMILES): C[C@@H]1CN(c2ncc(Cl)c(Nc3ccc4c(c3)n(CCC(C)(C)O)c(=O)n4C)n2)C[C@H](C)O1
InChIKey: JPAZTMKUVSFPAZ-GASCZTMLSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of recombinant His-tagged human BCL6 expressed in Escherichia coli BL21 AI cell incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 474.99, ALogP 3.3, HBA 9, HBD 2, PSA 97.44, QED 0.57
Compound (SMILES): O=C(c1ccco1)c1cn(Cc2ccc(F)cc2)c2ccc(Cl)cc12
InChIKey: WCNPHHBOKDBHIK-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) (catalytic domain 157 to 852 residues) expressed in Escherichia coli BL21 using H3K4me1 as substrate incubated for 1 hr by horse-radish peroxidase/amplex red-based fluorescence method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.78, ALogP 5.31, HBA 3, HBD 0, PSA 35.14, QED 0.47
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCCOc1ccc3c(C)c(C)c(=O)oc3c1)CC2
InChIKey: XUCMEJHZEBONIQ-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 (unknown origin) expressed in MDCK cells assessed as reduction in calcein-AM efflux preincubated for 30 mins followed by calcein-AM addition measured after 30 mins by spectrofluorimetric method
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 437.54, ALogP 4.64, HBA 6, HBD 0, PSA 61.14, QED 0.38
Compound (SMILES): C/C(=N\Nc1ccc(S(N)(=O)=O)cc1)c1ccc(N2CCCC2)cc1
InChIKey: XCADKDXIJCDSJD-XSFVSMFZSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 expressed in Escherichia coli by stopped flow CO2 hydration assay
Measurement: Ki = 95.4 nM (pChEMBL 7.019999980926514)
Descriptors: MW 358.47, ALogP 2.77, HBA 5, HBD 2, PSA 87.79, QED 0.64
Compound (SMILES): N#C/C(=C(/N)c1cc(O)c(O)c([N+](=O)[O-])c1)c1cnccn1
InChIKey: SRBUNPBKOROMMR-WQLSENKSSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (unknown origin) assessed as reduction in demethylation by measuring N6-mA and A level incubated for 2 hrs by HPLC-MS/MS analysis
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 299.25, ALogP 1.15, HBA 8, HBD 3, PSA 159.19, QED 0.33
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(C(=N)N)cc2)c1O
InChIKey: FRAFAKWXNNKJCF-UHFFFAOYSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Inhibition of recombinant human FLAG-tagged KLK5 expressed in baculovirus infected sf9 insect cells using (Tos-Gly-Pro-Arg)2[R110].2TFA as substrate measured every 30 secs intervals for 5 mins by Rhodamine110 dye-based fluorescence assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 285.3, ALogP 1.94, HBA 4, HBD 4, PSA 108.43, QED 0.51
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@](C)(Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCCC(=O)N[C@H](CCCCN)C(N)=O)C(C)C)[C@@H](C)O
InChIKey: PVOXWRRTZFFXOY-XRZQDISHSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 1798.09
Compound (SMILES): Cc1cccc(Nc2ncc3c(n2)CCCC3)c1
InChIKey: IPZUHNOYKQXXBS-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of recombinant full length N-terminal GST tagged human CDK2/CyclinA expressed in baculovirus infected sf9 cells using histone H1 as substrate measured after 30 mins in presence of ATP by ADP-Glo kinase assay
Measurement: Ki = 3320 nM (pChEMBL 5.480000019073486)
Descriptors: MW 239.32, ALogP 3.41, HBA 3, HBD 1, PSA 37.81, QED 0.87
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)CCNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: WSHWWYQRBKSISL-NLEUXDNWSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54764
Assay: Antagonist activity against human EphA4 receptor assessed as inhibition of binding of alkaline phosphatase-fused ephrin-A5 to immobilized EphA4 Fc by ELISA
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 1234.43
Compound (SMILES): O=C(NO)[C@H](Cc1ccccc1)n1nnc(-c2ccsc2)c1C#CC1CC1
InChIKey: CNKJKADUPIACDY-SFHVURJKSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using fluorophore-conjugated substrate by fluorescence assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 378.46, ALogP 3.06, HBA 6, HBD 2, PSA 80.04, QED 0.41
Compound (SMILES): COc1cc(C(=O)N2C[C@@H](n3cc(C4CC4)nn3)C[C@H]2C(=O)NCC(c2ccccc2)c2ccccc2)ccc1CN
InChIKey: ZXPHIYQTYJUUQW-FIBWVYCGSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 564.69, ALogP 4.03, HBA 7, HBD 2, PSA 115.37, QED 0.3
Compound (SMILES): Cc1c(N2CCNCC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F
InChIKey: TTXZTXLFRYIGOJ-NRFANRHFSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp6-LHRH from human GnRH receptor expressed in CHO-K1 cell membranes incubated for 1 hr by competitive binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 455.51, ALogP 1.75, HBA 7, HBD 2, PSA 85.29, QED 0.59
Compound (SMILES): c1cc(-c2noc(C3CC3)n2)ccc1C1=NCCN1
InChIKey: MIVTVPJEPMUPEN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB expressed in insect cell microsomes using kynuramine as substrate preincubated with substrate for 30 mins followed by enzyme addition and measured after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 4280 nM (pChEMBL 5.369999885559082)
Descriptors: MW 254.29, ALogP 1.96, HBA 5, HBD 1, PSA 63.31, QED 0.91
Compound (SMILES): CNC(=O)c1cnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
InChIKey: FYXUGQDHTWRPDY-UHFFFAOYSA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P29597
Assay: Inhibition of JAK1/TYK2 in human Kit225 T cells assessed as inhibition of STAT phosphorylation by luciferase reporter assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 421.46, ALogP 2.34, HBA 8, HBD 3, PSA 123.06, QED 0.53
Compound (SMILES): Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(C3CCS(=O)(=O)CC3)ccc2n1
InChIKey: JFUPYEPKTMVHJL-CYBMUJFWSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 478.54, ALogP 5, HBA 6, HBD 2, PSA 97.97, QED 0.51
Compound (SMILES): O=C(Cn1c(=O)c(/C=C/c2ccc(O)cc2)nc2ccccc21)NS(=O)(=O)C(F)(F)F
InChIKey: FCXDIOZGRFFWBW-JXMROGBWSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat kidney ALR1 using sodium D-glucuronate as substrate preincubated for 10 mins followed by substrate addition and measured for 4 mins by spectrophotometric method
Measurement: IC50 = 27720 nM (pChEMBL 4.559999942779541)
Descriptors: MW 453.4, ALogP 2.24, HBA 7, HBD 2, PSA 118.36, QED 0.61
Compound (SMILES): N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)c1ccccn1
InChIKey: XLQFAYLOZBDPGD-BJMVGYQFSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (unknown origin) assessed as reduction in demethylation by measuring N6-mA and A level incubated for 2 hrs by HPLC-MS/MS analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 283.24, ALogP 2.47, HBA 6, HBD 2, PSA 120.28, QED 0.39
Compound (SMILES): CCCN(CCC)[C@H](c1ccccn1)[C@@H](c1ccccn1)N(CCC)CCC
InChIKey: DYLKNMRHGPNHNA-DNQXCXABSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 382.6, ALogP 5.5, HBA 4, HBD 0, PSA 32.26, QED 0.46
Compound (SMILES): CC(C)NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CC1CCN(C(=O)OC(C)(C)C)CC1
InChIKey: YWBPVDGSHCHMDG-MHZLTWQESA-N
Target: Transcriptional coactivator YAP1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46937
Assay: Inhibition of YAP1 (unknown origin) assessed as disruption in YAP1/OCT4 interaction by ELISA
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 537.7, ALogP 4.85, HBA 5, HBD 2, PSA 96.97, QED 0.45
Compound (SMILES): O=C(NCCCN1CCN(c2ccc(Br)cc2)CC1)NN(Cc1ccccc1)c1ccccc1
InChIKey: AIFZEYXRSJHTOL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H] Spiperone from human D2L receptor expressed in CHO cells by competitive radioligand binding assay
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 522.49, ALogP 4.88, HBA 4, HBD 2, PSA 50.85, QED 0.31
Compound (SMILES): O=C1N2CC=C(c3cnco3)C(C2)N1OS(=O)(=O)[O-].[Na+]
InChIKey: UQJJPDFNDHGEOR-UHFFFAOYSA-M
Target: Peptidoglycan D,D-transpeptidase MrdA (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AD65
Assay: Inhibition of bocillin-FL binding to Escherichia coli K12 NusA-fused/His6-tagged PBP2 (57 to 615 residues) expressed in Escherichia coli BL21(DE3) preincubated for 30 mins followed by bocillin-FL addition by RT-fluorescence anisotropy method
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 287.25, ALogP -0.09, HBA 6, HBD 1, PSA 113.18, QED 0.77
Compound (SMILES): O=C(CC1CSc2nc3c(cnn3-c3ccccc3)c(=O)n21)NCCCn1ccnc1
InChIKey: ZAGQCUWEWOLPAQ-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant human full-length N-terminal His-tagged LDHA (1 to 332 residues) expressed in Escherichia coli using sodium pyruvate as substrate incubated for 10 mins
Measurement: EC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 435.51, ALogP 2.02, HBA 9, HBD 1, PSA 99.63, QED 0.35
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N(CC(=O)O)S(=O)(=O)c3ccc(NC(=O)CCCC(=O)NCCNC(=S)Nc4ccc5c(c4)C(=O)OC54c5ccc(O)cc5Oc5cc(O)ccc54)cc3)c3ccccc23)cc1
InChIKey: GOFLIUMEPLMLKX-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to human KEAP1 kelch domain (322 to 609 residues) expressed in Escherichia coli Arctic(DE3) cells at 0.05 mM by isothermal titration calorimetry
Measurement: Kd = 29.1 nM (pChEMBL 7.539999961853027)
Descriptors: MW 1145.22
Compound (SMILES): Cc1c(N2CCCCC2C)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F
InChIKey: BEAPPIQWTUCHCD-VXLWULRPSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp6-LHRH from human GnRH receptor expressed in CHO-K1 cell membranes incubated for 1 hr by competitive binding assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 468.55, ALogP 3.72, HBA 6, HBD 1, PSA 73.26, QED 0.6
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNC(=O)CCc1cc(OC)c(OC)c(OC)c1
InChIKey: IDPCPGDJSRFVGM-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1 cells assessed as stimulation of IRF3 pathway measured after 20 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 621.7, ALogP 3.09, HBA 11, HBD 3, PSA 173.85, QED 0.17
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(N)=O
InChIKey: UDBONMZCSPMIMY-HIQGHICLSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 1816.02
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(C)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)cc1
InChIKey: MVAHAFBUWMGNRT-KLEUZMGVSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1712.04
Compound (SMILES): Fc1ccc2[nH]cc(CCCN3CCN(c4nsc5ccccc45)CC3)c2c1
InChIKey: JEVQGJKCQNMIHY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A receptor (unknown origin) expressed in HEK293 cells membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 394.52, ALogP 4.67, HBA 4, HBD 1, PSA 35.16, QED 0.53
Compound (SMILES): CC(C)c1ccc(-c2cc(CN3CCOCC3)nn2C2CCC2)cc1
InChIKey: FVADHUYFFATONF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 339.48, ALogP 4.23, HBA 4, HBD 0, PSA 30.29, QED 0.82
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC(=C\c6c(Cl)cccc6Cl)/C(=N\NC(=N)N)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: QFSPTMVJXMNMPF-DDDXRLCCSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF1alpha transcriptional activity in human Hep3B cells after 24 hrs in hypoxic condition by HRE-dual luciferase reporter gene assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 667.77, ALogP 9.57, HBA 3, HBD 4, PSA 111.56, QED 0.11
Compound (SMILES): COc1ncc(-c2ccc3ncnc(N[C@H]4CCCN(C(=O)CN(C)C)C4)c3c2)cc1C#N
InChIKey: FVDASCLSJSGZPE-IBGZPJMESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K delta (unknown origin) using phosphatidyl inositol as substrate measured after 60 mins in presence of ATP by Kinase-Glo Plus reagent-based luminescence assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 445.53, ALogP 2.54, HBA 8, HBD 1, PSA 107.27, QED 0.62
Compound (SMILES): C[C@H](CCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: GLXBRGHIMATFKV-FDCDMPHRSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Positive allosteric modulation of recombinant human GluN1/GluN2B receptor stably expressed in HEK293 cells assessed as increase in glycine/L-glutamate-induced channel current at -70 mV holding potential by IonWork two-electrode voltage clamp method
Measurement: EC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 402.66, ALogP 6.5, HBA 2, HBD 2, PSA 40.46, QED 0.53
Compound (SMILES): NC1=Nc2cc(OCCCN3Cc4ccccc4C3)c(OCC3CC3)cc2C12CCCC2
InChIKey: BHUFHRHQTFNIPQ-UHFFFAOYSA-N
Target: Spindlin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y657
Assay: Displacement of trimethylated biotinylated histone H3 peptide from recombinant human His-tagged SPIN1 (26 to 262 residues) expressed in Escherichia coli BL21 (DE3) incubated for 30 mins followed by peptide addition and measured after 1 hr by Alphascreen method
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 431.58, ALogP 5.07, HBA 5, HBD 1, PSA 60.08, QED 0.59
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCSC(=S)N(CCC)CCC)cc3)ncc2F)c1
InChIKey: XVXVNNUYLRMZIJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant full length BTK expressed in baculovirus in Sf9 insect cells using Poly (4:1 Glu, Tyr) as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 240.8 nM (pChEMBL 6.619999885559082)
Descriptors: MW 568.74, ALogP 6.75, HBA 8, HBD 3, PSA 91.41, QED 0.11