lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H](Nc1ccnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O)c1ccccc1F
InChIKey: BVYUZLGEGVRCAE-SZQRZZBWSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Binding affinity to human recombinant N-terminal 6His-tagged CD73 (27 to 549 residues) expressed in Escherichia coli assessed as inhibition constant
Measurement: Ki = 0.746 nM (pChEMBL 9.130000114440918)
Descriptors: MW 546.39, ALogP 1.7, HBA 10, HBD 6, PSA 196.49, QED 0.21
Compound (SMILES): O=C1[C@H](c2ccccc2)[C@@H](c2ccccc2)N1C1CCN(C(=O)n2nnc3ccccc32)CC1
InChIKey: RHNCTPZVSCJIFX-JWQCQUIFSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of rat MAGL expressed in human HeLa cells using 2-arachidonoylglycerol as substrate preincubated with compound for 20 mins followed by substrate addition and measured after 30 mins by scintillation counting analysis
Measurement: IC50 = 1863 nM (pChEMBL 5.730000019073486)
Descriptors: MW 451.53, ALogP 4.23, HBA 5, HBD 0, PSA 71.33, QED 0.44
Compound (SMILES): O=C(CN1CCCCC1)Nc1cccc(-c2cc3ccccc3[nH]2)c1
InChIKey: VQZYVNCSRLMXPK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) by ELISA analysis
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 333.44, ALogP 4.26, HBA 2, HBD 2, PSA 48.13, QED 0.75
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@H](NC(=O)N(Cc3ccc(-c4cn[nH]c4)cc3)C3CC3)C2)c1)C(=O)NCC(=O)N1CCC[C@H]1CN
InChIKey: FJIUMDPDBIDHCQ-IZEXYCQBSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length his-tagged human beta-catenin (1 to 781 residues) expressed in Escherichia coli DE3/N-terminal FAM-tagged human BCL9 (350 to 375 residues) protein-protein interaction incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 656.83, ALogP 3.64, HBA 7, HBD 4, PSA 148.92, QED 0.23
Compound (SMILES): CN(CC1CCOCC1)c1ncnc2[nH]c(-c3cccnc3)cc12
InChIKey: YMPJMRRKAWBONH-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using EEEIYGEFE as substrate in presence of ATP by Z-LYTE based FRET assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 323.4, ALogP 2.88, HBA 5, HBD 1, PSA 66.93, QED 0.8
Compound (SMILES): c1cnc2[nH]cc(-c3ccc4ncnc(NCc5ccncc5)c4c3)c2c1
InChIKey: QRECDYAMWUCSKN-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) preincubated with enzyme for 10 mins followed by substrate and ATP addition measured after 60 mins by ADP-Glo reagent based assay
Measurement: IC50 = 1.66 nM (pChEMBL 8.779999732971191)
Descriptors: MW 352.4, ALogP 4.18, HBA 5, HBD 2, PSA 79.38, QED 0.51
Compound (SMILES): O=C(c1nc2ccc(O)cc2s1)N1CCc2ccccc2C1
InChIKey: CQSAKSPOUYMQTN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected insect cells using kynuramine as substrate by fluorescence based method
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 310.38, ALogP 3.2, HBA 4, HBD 1, PSA 53.43, QED 0.75
Compound (SMILES): O=C1CC(c2cccc(Cl)c2Cl)CC(=O)C1=CNCCN1CCOCC1
InChIKey: QWRGQCLNVZLPJO-QINSGFPZSA-N
Target: Microtubule-associated protein 1 light chain 3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ8
Assay: Inhibition of N-terminal GST-tagged LC3B (unknown origin) measured for 18 hrs by fluorescence polarization assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 397.3, ALogP 2.81, HBA 5, HBD 1, PSA 58.64, QED 0.47
Compound (SMILES): Cn1cc(C(=O)O)c2ccc(N3CC4CC(COCc5c(-c6ccccc6OC(F)(F)F)noc5C5CC5)CC4C3)cc21
InChIKey: PBTUOSSYYNFWTN-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR LBD using SRCI coactivator peptide by Alphascreen assay
Measurement: EC50 = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 595.62, ALogP 6.99, HBA 7, HBD 1, PSA 89.96, QED 0.22
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(OCc3ccc(CNC(=O)C4CCN(C(=O)C5CCCCN5Cc5cc(Cl)c(OCc6cccc(-c7ccccc7)c6C)cc5OCc5cccc(C#N)c5)CC4)cc3)c(OC)c2)cc1
InChIKey: YIXBFJMCXWGURC-XAYXJRQQSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-L1 (unknown origin) by HTRF assay
Measurement: IC50 = 78.6 nM (pChEMBL 7.110000133514404)
Descriptors: MW 1077.72
Compound (SMILES): COc1ccc(N2CCN(CC[S+]([O-])C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIKey: UTUOTQWPMBISES-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat striatum incubated for 120 mins by scintillation counting analysis
Measurement: Ki = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 470.59, ALogP 4.63, HBA 4, HBD 0, PSA 38.77, QED 0.45
Compound (SMILES): NS(=O)(=O)c1ccc(CCN(Cc2cccc(OCC(=O)O)c2)S(=O)(=O)c2ccc3ccccc3c2)cc1
InChIKey: GSQQBKSLWAPFPT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 62.3 nM (pChEMBL 7.210000038146973)
Descriptors: MW 554.65, ALogP 3.38, HBA 6, HBD 2, PSA 144.07, QED 0.29
Compound (SMILES): CCOc1cc2nc(C34COC(C)(C3)C4)cn2cc1NC(=O)c1cccc(C(F)F)n1
InChIKey: IZGFZDZKZXRBQZ-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using biotinylated peptide (IRAK1 activation loop sequence 360-389) as substrate incubated for 2 hrs in presence of 1 mM ATP by mesoscale detection method
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 428.44, ALogP 4.14, HBA 6, HBD 1, PSA 77.75, QED 0.64
Compound (SMILES): COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(NC(=O)CCC(=O)NO)c2)c(OC)c1
InChIKey: AUWBCLDCSRIWGM-MDZDMXLPSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 11.47 nM (pChEMBL 7.940000057220459)
Descriptors: MW 508.55, ALogP 2.53, HBA 9, HBD 3, PSA 149.49, QED 0.29
Compound (SMILES): CC(C)C[C@@H](N)C(=O)Nc1ccc(-c2ccnc3[nH]ccc23)nc1
InChIKey: DKGDWKUNRUZTAF-OAHLLOKOSA-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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 323.4, ALogP 2.94, HBA 4, HBD 3, PSA 96.69, QED 0.67
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(-c2cnn(C(F)F)c2)n1
InChIKey: RYMKOORXILRQTO-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 (215 to 647 residues) using polyornithine/tyrosine (4:1) as substrate incubated for 5 mins in presence of ATP by micro beta plate reader analysis
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 558.6, ALogP 3.92, HBA 11, HBD 1, PSA 101.93, QED 0.29
Compound (SMILES): CC(F)(F)CC[C@H](NC(=O)[C@@H]1CC2(CCCCC2)CN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C1CCCCC1)C(=O)C(=O)NC1CC1
InChIKey: JHFBTGHWRUZLIN-AWCRTANDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of wild type recombinant SARS-CoV-2 3CLpro (1 to 306 residues) expressed in Escherichia coli (DE3) competent cells using CP488-ESATLQSGLRKAK-(CPQ2)-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured after 4 hrs by FRET assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 672.81, ALogP 5.18, HBA 6, HBD 3, PSA 133.91, QED 0.25
Compound (SMILES): O=c1[nH]c(CCc2nc(-c3ccccc3)c(-c3ccccc3)o2)no1
InChIKey: MQCLDSZSCQCNEB-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Inverse agonist activity at Gal4-fused human full length Nurr1 LBD transfected in HEK293T cells assessed as suppression of Nurr1 activation incubated for 16 hrs by firefly/renilla based Dual-Glo luciferase assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 333.35, ALogP 3.47, HBA 5, HBD 1, PSA 84.92, QED 0.6
Compound (SMILES): CCc1ccc(-c2nc(C(=O)NC(=N)N)c(N)nc2N(C)CCO)cc1
InChIKey: JDWPMNOXJSAPTE-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14940
Assay: Inhibition of human NHE5 transfected in chinese hamster PS120 cells measured after 9 mins by BCECF-AM staining based NH4Cl pre-pulse method
Measurement: IC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 357.42, ALogP 0.34, HBA 7, HBD 5, PSA 154.24, QED 0.37
Compound (SMILES): NCC(=O)NCCCCCCn1nnc(-c2ccccc2)n1
InChIKey: RTSXVOSXQSUUPB-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Bos taurus
UniProt: Q9TTK6
Assay: Inhibition of bovine plasma VAP-1 using 6-(5-Pheny1-2H-tetrazol-2-yl)hexan-1-amine as substrate preincubated with enzyme for 15 mins followed by substrate addition measured after 30 mins by UV-HPLC analysis
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 302.38, ALogP 0.98, HBA 6, HBD 2, PSA 98.72, QED 0.67
Compound (SMILES): O=C(c1cc(O)cc(Sc2ccccc2)c1)N1CCC(Cc2cccc(Sc3cc(C(F)(F)F)ccn3)c2)CC1
InChIKey: MWMKKZODTZXAEF-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 = 44.8 nM (pChEMBL 7.349999904632568)
Descriptors: MW 580.7, ALogP 8.2, HBA 5, HBD 1, PSA 53.43, QED 0.24
Compound (SMILES): CCCCC(=O)Nc1cc2c(Oc3ccc(NC(=O)CCCc4ccc(C)cc4)cc3F)ncnc2cc1OC
InChIKey: HLDBGPBIPUAGCQ-UHFFFAOYSA-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 544.63, ALogP 6.97, HBA 6, HBD 2, PSA 102.44, QED 0.2
Compound (SMILES): O=C1CCOc2ccc(-c3ccc4nnc(CN5CCc6ncccc6C5)n4n3)cc21
InChIKey: CUCODZKLYZAUFI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) preincubated for 10 mins followed by substrate and ATP addition measured after 50 mins by fluorescence based microtiter-plate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.45, ALogP 2.71, HBA 8, HBD 0, PSA 85.51, QED 0.51
Compound (SMILES): Cl.Fc1ccc([C@@H]2C[C@H]2NCc2ccc(-c3ccccc3)o2)cc1F
InChIKey: MIGTXBXSPXMOPT-ZKKBRJJYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 assessed as fluorescent intensity using Bio-H3Kme1 as substrate measured after 1 hr by HTRF assay
Measurement: IC50 = 59.68 nM (pChEMBL 7.21999979019165)
Descriptors: MW 325.36, ALogP 4.87, HBA 2, HBD 1, PSA 25.17, QED 0.72
Compound (SMILES): O=C(NC1CCCC1)c1nc2ccc(O)cc2s1
InChIKey: SAFGLKHWLQCHCA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected insect cells using kynuramine as substrate by fluorescence based method
Measurement: IC50 = 842 nM (pChEMBL 6.079999923706055)
Descriptors: MW 262.33, ALogP 2.67, HBA 4, HBD 2, PSA 62.22, QED 0.87
Compound (SMILES): CC(=O)CCCCc1nc(NC(=O)OCc2ccccc2C)co1
InChIKey: VIBFRDIOTNENJD-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 (unknown origin) in HEK293 cells
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 330.38, ALogP 4.03, HBA 5, HBD 1, PSA 81.43, QED 0.74
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)s1
InChIKey: ZBIMJKJKFNSBBV-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of DHT induced androgen receptor transcription in human LNCaP cells cotransfected with PSA-luc and renilla plasmid incubated for 24 hrs by Dual luciferase assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 444.53, ALogP 4.29, HBA 6, HBD 2, PSA 101.57, QED 0.53
Compound (SMILES): Cc1ccc(NC(=O)C[C@H](CCC(=O)O)c2noc([C@H]3C[C@@H](CC(C)C)C3)c2C2CC2)c(C)c1
InChIKey: SIVDWNZYNLPWNE-ILWGZMRPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of GAL4 DNA-binding domain fused RORgamma (unknown origin) transfected in CHO-K1 cells incubated for 2 days by luciferase assay
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 466.62, ALogP 6.69, HBA 4, HBD 2, PSA 92.43, QED 0.38
Compound (SMILES): Cc1ccc(C(C)C)c(OCc2cn(CCCCCOc3ccc4ccc(=O)oc4c3)nn2)c1
InChIKey: MVDNJEVZKFSGAM-UHFFFAOYSA-N
Target: Alpha-amylase (SINGLE PROTEIN), Sus scrofa domesticus
UniProt: Q7M328
Assay: Inhibition of porcine pancreatic alpha-amylase using pNPG as substrate preincubated with compound for 20 mins followed by substrate addition measured after 1 hrs by absorbance based analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 461.56, ALogP 5.64, HBA 7, HBD 0, PSA 79.38, QED 0.21
Compound (SMILES): CC(C)C[C@H](NC(=O)OC[C@@H]1CCC(=O)N1Cc1cccc(F)c1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: RCEIITLUVHPUBP-QESAQDPVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full length N-terminal his6-tagged SARS-CoV-2 3CL protease using FAM-SAVLQ as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 30 mins by FRET assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 518.59, ALogP 1.67, HBA 6, HBD 3, PSA 133.91, QED 0.36
Compound (SMILES): COc1ccc2c(c1)c[n+](CCO)c1ccc(Br)cc21.[Br-]
InChIKey: OOVKNFYFPPKOEI-UHFFFAOYSA-M
Target: Protein phosphatase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P35813
Assay: Inhibition of recombinant human PPM1A using pNPP as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by absorbance based assay
Measurement: IC50 = 4510 nM (pChEMBL 5.349999904632568)
Descriptors: MW 333.21, ALogP 3.04, HBA 2, HBD 1, PSA 33.34, QED 0.59
Compound (SMILES): CC(C)NC1Cc2cc(Br)ccc2-n2c(nnc2[C@H]2CC[C@H](Oc3ccccn3)CC2)C1
InChIKey: KOSDJOMPHPTUCN-WQUIYQLNSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]vasopressin from human V1A receptor assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 496.45, ALogP 5, HBA 6, HBD 1, PSA 64.86, QED 0.54
Compound (SMILES): CN(CC(F)F)c1cccc([C@@H](N)CN(C)S(=O)(=O)c2cc(F)cc(F)c2)c1
InChIKey: IPPLWZGIZUBWKQ-KRWDZBQOSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Binding affinity to human Avi/10-his tagged GCase (40 to 536 residues) expressed baculovirus expression system in Sf9 cells in assessed as dissociation constant by isothermal titration calorimetry analysis
Measurement: Kd = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 419.44, ALogP 2.99, HBA 4, HBD 1, PSA 66.64, QED 0.67
Compound (SMILES): CC(=O)Nc1ccc2c(c1)s/c(=N\C(=O)c1[nH]c(C)c(Cl)c1Cl)n2Cc1ccc(C(=O)O)cc1
InChIKey: XYUDRALUFQLYQD-NFFVHWSESA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase supercoiling using relaxed pNO1 as substrate measured after 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 517.39, ALogP 5.09, HBA 5, HBD 3, PSA 116.55, QED 0.34
Compound (SMILES): C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2Cc2ccccc2)n1)c1ccc(-c2ccc(NC(=O)COc3cccnc3)cc2)cc1
InChIKey: HIKOLUQQZVSWSZ-NGQVCNFZSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate as substrate incubated for 60 mins in presence of NADPH by fluorescence microplate reader
Measurement: IC50 = 69.71 nM (pChEMBL 7.159999847412109)
Descriptors: MW 600.68, ALogP 6.3, HBA 8, HBD 2, PSA 118.57, QED 0.18
Compound (SMILES): O=C(c1ccc2ccc(=O)[nH]c2c1)N1CCN(c2ccc(-c3ccc(Cl)cc3)cn2)CC1
InChIKey: PYHXAEHINZRSNN-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant human MAGL preincubated for 10 mins followed by substrate addition and measured every 10 sec for 10 mins
Measurement: IC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 444.92, ALogP 4.21, HBA 4, HBD 1, PSA 69.3, QED 0.51
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@H](NC(=O)N(Cc3ccc(-c4cn[nH]c4)cc3)C3CC3)C2)c1)C(=O)N1CCNCC1
InChIKey: DOKILESCUSCJJG-MHZLTWQESA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length his-tagged human beta-catenin (1 to 781 residues) expressed in Escherichia coli DE3/N-terminal FAM-tagged human BCL9 (350 to 375 residues) protein-protein interaction incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 5180 nM (pChEMBL 5.289999961853027)
Descriptors: MW 585.75, ALogP 4.01, HBA 6, HBD 3, PSA 105.83, QED 0.35
Compound (SMILES): Nc1nc2ccc(C(=O)N3CCN(C(=O)/C=C/c4ccc(F)cc4F)CC3)cc2s1
InChIKey: UCBDEFVYAZCMTN-ZZXKWVIFSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at GPR183 (unknown origin) transfected in HEK293 cells incubated for 30 mins by Glosensor cAMP assay
Measurement: IC50 = 8310 nM (pChEMBL 5.079999923706055)
Descriptors: MW 428.46, ALogP 3.15, HBA 5, HBD 1, PSA 79.53, QED 0.65
Compound (SMILES): O=C(NC[C@H]1CC[C@H](n2cc3ccc(-c4cnn5c4CCC5)cc3n2)CC1)c1cc(F)c(O)c(F)c1
InChIKey: JEXKLQAFKJFAAL-UKIBZPOASA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of human HSD17B13 using estradiol and NAD as substrate incubated for 2 hrs by Envision plate reader analysis
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 491.54, ALogP 4.99, HBA 6, HBD 2, PSA 84.97, QED 0.41
Compound (SMILES): Cn1cnnc1C(F)(F)[C@](C)(F)c1cccc(NC(=O)N2CC3(CNC3)Oc3cccnc32)c1
InChIKey: IVBFKTPMUQKRAZ-HXUWFJFHSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of Cbl-b (unknown origin)
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 473.46, ALogP 2.96, HBA 7, HBD 2, PSA 97.2, QED 0.6
Compound (SMILES): C[C@H]1CC[C@H](c2ccc3c(c2)CC(=O)N3)N(C(=O)C(=O)Nc2cncc(C(N)=O)c2)C1
InChIKey: ZWFCASVDTLPPBL-KPZWWZAWSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in MTAP-null human HAP1 cells incubated for 24 hrs by SDMA in-cell western assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 421.46, ALogP 1.61, HBA 5, HBD 3, PSA 134.49, QED 0.65
Compound (SMILES): O=S(=O)(c1ccc(-n2nccc2-c2ccc3nnn(-c4ccc5cn[nH]c5c4)c3c2)c(Br)c1)C(F)(F)F
InChIKey: FMBBLXABCLYDDO-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human recombinant Ecto-5'-nucleotidase
Measurement: IC50 > 0.1 nM (pChEMBL 10)
Descriptors: MW 588.37, ALogP 5.21, HBA 8, HBD 1, PSA 111.35, QED 0.3
Compound (SMILES): Cl.Nc1nc(-c2ccc(Br)cc2)nc2c1ccc1ccccc12
InChIKey: ZPUQIAAVRRXVOO-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate preincubated with enzyme for 5 mins followed by fluorescent substrate and NADPH addition and measured after 35 mins by EROD assay
Measurement: IC50 = 3.07 nM (pChEMBL 8.510000228881836)
Descriptors: MW 350.22, ALogP 4.79, HBA 3, HBD 1, PSA 51.8, QED 0.5
Compound (SMILES): N#Cc1ccc2cc1OC/C=C\CNc1ncc(C(=O)NC3CCN(C(=O)C4CCOCC4)CC3)c(n1)N2
InChIKey: OOSNHFXEEYPEGT-UPHRSURJSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) by MCE assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 517.59, ALogP 2.6, HBA 9, HBD 3, PSA 141.5, QED 0.52
Compound (SMILES): CC1=CC(=O)N(Nc2ccc(C(F)(F)F)c(C(F)(F)F)n2)C1=O
InChIKey: NCBDKNBPXRUGEH-UHFFFAOYSA-N
Target: Exportin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14980
Assay: Inhibition of XPO1 in human Jurkat cells assessed as suppression of IL-2 expression incubated for 6 hrs by Bright-Glo Luciferase based microplate reader analysis
Measurement: EC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 339.19, ALogP 2.76, HBA 4, HBD 1, PSA 62.3, QED 0.66
Compound (SMILES): O=C1c2cccc3c(Br)ccc(c23)C(=O)N1Cc1ccon1
InChIKey: YLKJFCPLPJNHDV-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 using 7-ER as substrate in presence of NADPH by fluorescence based assay
Measurement: IC50 = 42.32 nM (pChEMBL 7.369999885559082)
Descriptors: MW 357.16, ALogP 3.39, HBA 4, HBD 0, PSA 63.41, QED 0.66
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(Cl)nc1C(F)(F)F
InChIKey: RKPSFVPKJLXCPE-UHFFFAOYSA-N
Target: Exportin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14980
Assay: Inhibition of XPO1 in human Jurkat cells assessed as suppression of IL-2 expression incubated for 6 hrs by Bright-Glo Luciferase based microplate reader analysis
Measurement: EC50 = 1646 nM (pChEMBL 5.78000020980835)
Descriptors: MW 436.66, ALogP 6.04, HBA 2, HBD 1, PSA 41.99, QED 0.46
Compound (SMILES): OCCN1CCc2nc(OCc3cccc(-c4ccccc4F)c3Cl)ccc2C1
InChIKey: JIEPZKQQGIDGJH-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PD-L1 interaction by HTRF analysis
Measurement: IC50 = 19.82 nM (pChEMBL 7.699999809265137)
Descriptors: MW 412.89, ALogP 4.47, HBA 4, HBD 1, PSA 45.59, QED 0.65
Compound (SMILES): CC(C)C[C@H](NC(=O)OC[C@@H]1CCC(=O)N1CC1CCC(F)(F)CC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)[O-].[Na+]
InChIKey: SASFNFCYQNYKFT-GMDKXNOSSA-M
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full length N-terminal his6-tagged SARS-CoV-2 3CL protease using FAM-SAVLQ as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 30 mins by FRET assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 624.7, ALogP 1.16, HBA 8, HBD 5, PSA 191.44, QED 0.19
Compound (SMILES): CNCCN(C)Cc1c[nH]nc1-c1ccc(Oc2ccccc2)cc1
InChIKey: QHIMYOALGVLKHC-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of PRMT3 (unknown origin)
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 336.44, ALogP 3.52, HBA 4, HBD 2, PSA 53.18, QED 0.66
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(Br)c3c2OC(C)(C)C=C3)cc1NCC(=O)NO
InChIKey: LLHNXILIDCUDBP-XBXARRHUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human HeLa nuclear extracts incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 487.35, ALogP 4.46, HBA 6, HBD 3, PSA 96.89, QED 0.23
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nnn(CCCCCCNC(=O)CN)n2)cc1
InChIKey: WQGXYBUNTOOAJD-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Bos taurus
UniProt: Q9TTK6
Assay: Inhibition of bovine plasma VAP-1 using 6-(5-Pheny1-2H-tetrazol-2-yl)hexan-1-amine as substrate preincubated with enzyme for 15 mins followed by substrate addition measured after 30 mins by UV-HPLC analysis
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 380.47, ALogP 0.38, HBA 8, HBD 2, PSA 132.86, QED 0.57
Compound (SMILES): CN1CCN(C(=O)c2cc(Br)cc([N+](=O)[O-])c2N[C@@H]2CCC[C@@H]2NC(=O)c2cc(=O)[nH]c3c(F)cccc23)CC1
InChIKey: DSUBFFNBYTVOGB-RTWAWAEBSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro expressed in Escherichia coli using MCA-AVLQSGFR-Lys(DNP)-Lys-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured at 10 points for 5 mins by FRET assay
Measurement: IC50 = 28.6 nM (pChEMBL 7.539999961853027)
Descriptors: MW 615.46, ALogP 3.49, HBA 7, HBD 3, PSA 140.68, QED 0.29
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NCCO)cc1NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: CYNYZDWGNQYJDF-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16654
Assay: Inhibition of N-terminal GST-tagged recombinant full length human PDK4 (1 to 411 residues ) expressed in baculovirus infected Sf9 cells using PDHA1 as substrate incubated for 1 hrs in presence of ATP by ADP-Glo luminescence assay
Measurement: IC50 = 8670 nM (pChEMBL 5.059999942779541)
Descriptors: MW 418.92, ALogP 2.03, HBA 5, HBD 3, PSA 112.57, QED 0.64
Compound (SMILES): COc1ccc2cc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)c(=O)oc2c1
InChIKey: ZCHPXRQGHCAVJD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 575.3 nM (pChEMBL 6.239999771118164)
Descriptors: MW 374.37, ALogP 1.7, HBA 6, HBD 2, PSA 128.7, QED 0.67
Compound (SMILES): Cc1nc2[nH]c(-c3ccc(F)cc3)cc(=O)n2n1
InChIKey: IEDKGPBNXLRUAU-UHFFFAOYSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Displacement of BRC4-biotinylated peptide from human RAD51 by competitive ELISA
Measurement: EC50 = 152000 nM (pChEMBL 3.819999933242798)
Descriptors: MW 244.23, ALogP 1.53, HBA 4, HBD 1, PSA 63.05, QED 0.71
Compound (SMILES): N#Cc1cccc(CN2CCC(Nc3c(-c4cc[nH]c4)cnc4[nH]ccc34)CC2)c1
InChIKey: QMPMCUWRQBKQIY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hrs by TR-FRET assay
Measurement: IC50 = 41.2 nM (pChEMBL 7.380000114440918)
Descriptors: MW 396.5, ALogP 4.51, HBA 4, HBD 3, PSA 83.53, QED 0.46
Compound (SMILES): CC(C)C[C@H](NC(=O)OC[C@@H]1CCC(=O)N1C[C@H]1C[C@@H]2C=C[C@H]1C2)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: GWBBUNQDUSRZEQ-AULMYGDYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full length N-terminal his6-tagged SARS-CoV-2 3CL protease using FAM-SAVLQ as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 30 mins by FRET assay
Measurement: IC50 = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 516.64, ALogP 1.54, HBA 6, HBD 3, PSA 133.91, QED 0.27
Compound (SMILES): CC(C)c1cc(OCC2CC2)c(I)cc1Oc1cnc(N)nc1N
InChIKey: OOZZEXUFFLIQPD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR
Measurement: IC50 = 4190 nM (pChEMBL 5.380000114440918)
Descriptors: MW 440.29, ALogP 3.95, HBA 6, HBD 2, PSA 96.28, QED 0.66
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3nc(N([11CH3])[C@@H]4CCCC[C@H]4O)sc3c2)ccn1
InChIKey: CDBSPFRUYCOAIX-IYWAHCOCSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Binding affinity to human CSF1R assessed as dissociation constant
Measurement: Kd = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 412.52, ALogP 3.58, HBA 7, HBD 2, PSA 87.58, QED 0.67
Compound (SMILES): O=C(COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCOc1ccc(N(CC(F)(F)F)S(=O)(=O)C2CC3OC2C(c2ccc(-n4ccnc4)cc2)=C3c2ccc(O)cc2)cc1
InChIKey: WMKCWKQTBIUXDG-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha assessed as inhibition constant incubated under dark condition for 2 hrs by competitive fluorometric binding assay
Measurement: Ki = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 954.94, ALogP 4.79, HBA 13, HBD 3, PSA 215.77, QED 0.09
Compound (SMILES): Cc1cc(N)c2cc(Nc3nc(-c4ccc5c(c4)OCO5)ncc3F)ccc2c1
InChIKey: UXXFAHCKZLFMDX-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NVM4
Assay: Inhibition of PRMT7 (unknown origin)
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 388.4, ALogP 4.8, HBA 6, HBD 2, PSA 82.29, QED 0.49
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](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: BDBLFEUTFGOUFB-HNUMYPPCSA-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 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 3581.03
Compound (SMILES): C[C@](O)(CN1CCN(c2ccc(C#N)c(C(F)(F)F)c2)CC1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: XRNFBDHHJNVXHC-QFIPXVFZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR in human LNCaP cells assessed as reduction in R1881-induced AR transcriptional activity preincubated for 60 mins followed by R1881 addition and measured after 24 hrs by Steady-Glo reagent based luciferase assay
Measurement: IC50 = 792.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 525.45, ALogP 3.98, HBA 6, HBD 2, PSA 103.39, QED 0.57
Compound (SMILES): CCCCOC(=O)CC1c2ccccc2S(=O)(=O)N1C(=O)c1cccc(C(F)(F)F)c1
InChIKey: GHARFYAEMYDYDK-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at human NOD1 (unknown origin)
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 455.45, ALogP 4.32, HBA 5, HBD 0, PSA 80.75, QED 0.48
Compound (SMILES): NCc1cccc(NCc2cccc(-c3ccc(C(=O)O)c(O)c3)n2)c1
InChIKey: IWJKMPROFWKAGA-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Binding affinity to his-tagged NDM-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells assessed as substrate hydrolysis by measuring inhibition constant using imipenem as substrate in presence of 10 uM of Zinc by Michaelis-menten equation based analysis
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 349.39, ALogP 3.22, HBA 5, HBD 4, PSA 108.47, QED 0.54
Compound (SMILES): CCCCCCCCN(C(C)=O)C(C(=O)NCc1ccccc1)c1ccc2cc(O)ccc2c1
InChIKey: HKAKZURIVVLDHR-UHFFFAOYSA-N
Target: Membrane-bound ghrelin O-acyltransferase MBOAT4 (SINGLE PROTEIN), Mus musculus
UniProt: P0C7A3
Assay: Inhibition of N-terminal His-tagged mouse GOAT expressed in baculovirus infected insect cells
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 460.62, ALogP 6.11, HBA 3, HBD 2, PSA 69.64, QED 0.32
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: ITIWHZVWQLRWSO-ROAQSGRJSA-N
Target: Methylcytosine dioxygenase TET1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NFU7
Assay: Inhibition of N-terminal 3xFlag-tagged recombinant human TET1 catalytic domain (E1418 to V2136 residues) expressed in baculovirus infected Sf9 cells using 5-methylcytosine as substrate preincubated for 10 mins followed by substrate and DNA-cofactor addition measured after 30 mins by Alphascreen assay
Measurement: IC50 = 1348.96 nM (pChEMBL 5.869999885559082)
Descriptors: MW 2251.6
Compound (SMILES): CCOC(=O)C[S+]([O-])c1ccc(C(=O)N2CCN(c3ccc(OC)cc3)CC2)cc1[N+](=O)[O-]
InChIKey: GGFVZZRMMJSQJY-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL overexpressing HEK293T using 2-arachidonoylglycerol as substrate preincubated with compound for 20 mins followed by substrate addition and measured every 5 mins for 60 mins in presence of ATP by fluorescence based analysis
Measurement: IC50 = 4897.79 nM (pChEMBL 5.309999942779541)
Descriptors: MW 475.52, ALogP 2.24, HBA 8, HBD 0, PSA 125.28, QED 0.25
Compound (SMILES): O=C(CCc1ccc(O)c(O)c1)O[C@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: VSXPKYGRHVHEOA-MRXNPFEDSA-N
Target: Arginase (SINGLE PROTEIN), Leishmania amazonensis
UniProt: O96394
Assay: Inhibition of Leishmania amazonensis Arginase expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 346.34, ALogP 1.98, HBA 6, HBD 4, PSA 124.29, QED 0.45
Compound (SMILES): CCCC(CCC)c1nc2c(Nc3ccc(C#CCCN)cc3)nc3ccccc3c2[nH]1
InChIKey: UHIBHGDUBISEOO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 0.1 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 47.86 nM (pChEMBL 7.320000171661377)
Descriptors: MW 425.58, ALogP 6.24, HBA 4, HBD 3, PSA 79.62, QED 0.29
Compound (SMILES): O=C(c1ccnc2ccc(Br)cc12)N1CCCC[C@H]1CNS(=O)(=O)C(F)(F)F
InChIKey: KUGRPBSHKVCHRJ-LBPRGKRZSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in HEK-293T cells assessed as inhibition rate by measuring [C14}-uric acid uptake measured after 8 mins by MicroBeta2 scintillation counting analysis
Measurement: IC50 = 7350 nM (pChEMBL 5.130000114440918)
Descriptors: MW 480.31, ALogP 3.43, HBA 4, HBD 1, PSA 79.37, QED 0.73
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(N3CCC(c4ccccc4)C3)cc2)cc1Oc1cnc2[nH]ccc2c1
InChIKey: UTXYHNHNLNFVPX-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) using (Ac-GQVGRQLAIIGDK (FITC) INR-amide) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 772.88, ALogP 7.88, HBA 10, HBD 3, PSA 168.79, QED 0.08
Compound (SMILES): CCOc1cc2nc(CCOC)cn2cc1NC(=O)c1cccc(C(F)F)n1
InChIKey: QRZMOHJGZLAROK-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using biotinylated peptide (IRAK1 activation loop sequence 360-389) as substrate incubated for 2 hrs in presence of 1 mM ATP by mesoscale detection method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 390.39, ALogP 3.51, HBA 6, HBD 1, PSA 77.75, QED 0.64
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H](N)CC(C)C)C(C)C)C(C)C)[C@@H](C)CC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: VGVGSGYTUWLIGN-VRQFZIHSSA-N
Target: Monofunctional C1-tetrahydrofolate synthase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q6UB35
Assay: Binding affinity to FTHFS (unknown origin) expressed in Escherichia coli BL21 (DE3) using IPTG as substrate assessed as dissociation constant by MST assay
Measurement: Kd = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 2038.54
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc(C(F)(F)F)cc1)Nc1ccc2c(=O)n3c(nc2c1)CCC3
InChIKey: JMTVPTIJMSYSPE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate pre-incubated for 30 mins followed by substrate addition and measured after 5 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 24760 nM (pChEMBL 4.610000133514404)
Descriptors: MW 466.44, ALogP 2.28, HBA 6, HBD 2, PSA 110.16, QED 0.6
Compound (SMILES): COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(NCC(=O)NO)c2)c(OC)c1
InChIKey: SONVWPLFNTVESG-BQYQJAHWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 11.37 nM (pChEMBL 7.940000057220459)
Descriptors: MW 466.51, ALogP 2.22, HBA 9, HBD 3, PSA 132.42, QED 0.34
Compound (SMILES): C=CC(=O)Nc1ccccc1-c1ccc(NC(=O)c2ccc(OC)nc2)cc1C
InChIKey: ZCZDOVHETKGHDX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of Gal4-fused RORgamma LBD (unknown origin) expressed in HEK293T cells incubated for 48 hrs by luciferase based assay
Measurement: IC50 = 4640 nM (pChEMBL 5.329999923706055)
Descriptors: MW 387.44, ALogP 4.44, HBA 4, HBD 2, PSA 80.32, QED 0.61
Compound (SMILES): O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)OC[C@H]1CN(C2CCN(c3ccccn3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1
InChIKey: BZYLHTMMNNHYFJ-KHWRBIFCSA-N
Target: Chitinase-3-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36222
Assay: Binding affinity to human His-tagged CHI3L1 (1 to 383 residues) expressed in HEK293F cells assessed as dissociation constant by bio-layer interferometry streptavidin sensor based assay
Measurement: Kd = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 1227.95
Compound (SMILES): COc1ccc2c(c1)c[n+](CCCCO)c1ccc(F)cc21.[Br-]
InChIKey: PBUKNPMPFLAVJT-UHFFFAOYSA-M
Target: Protein phosphatase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P35813
Assay: Inhibition of recombinant human PPM1A using pNPP as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by absorbance based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 300.35, ALogP 3.2, HBA 2, HBD 1, PSA 33.34, QED 0.45
Compound (SMILES): O=c1c2cccc(-c3ccccc3)c2sn1-c1ccccc1
InChIKey: MWZVNBZDGLNBDT-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV2 6xHis-tag-Main protease containing modified HRV-3C expressed in Escherichia coli using Mca-AVLQSGFR-K(Dnp)K peptide substrate assessed as fluorescent intensity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 303.39, ALogP 4.72, HBA 3, HBD 0, PSA 22, QED 0.53
Compound (SMILES): COc1cccc2c1n(Cc1ccccc1C(F)(F)F)c(=O)n2C1CCN(c2c(F)cccc2F)CC1
InChIKey: SYGMAYQHEYEMQO-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 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 517.5, ALogP 6, HBA 5, HBD 0, PSA 39.4, QED 0.31
Compound (SMILES): O=C1c2cccc3c(Br)ccc(c23)C(=O)N1Cc1ncco1
InChIKey: YFDIBXGPIKWEKA-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 using 7-ER as substrate in presence of NADPH by fluorescence based assay
Measurement: IC50 = 30.98 nM (pChEMBL 7.510000228881836)
Descriptors: MW 357.16, ALogP 3.39, HBA 4, HBD 0, PSA 63.41, QED 0.66
Compound (SMILES): Cc1ccc2c(c1)N(c1cc(Cl)nc(OCCC(=O)O)n1)CCC2
InChIKey: SUGATQGLPUJLNP-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 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 347.8, ALogP 3.38, HBA 5, HBD 1, PSA 75.55, QED 0.84
Compound (SMILES): CN(CC1CCOCC1)c1ncnc2[nH]c(-c3ccc(S(N)(=O)=O)cc3)cc12
InChIKey: ISSAIPRVFNYANG-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using EEEIYGEFE as substrate in presence of ATP by Z-LYTE based FRET assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 401.49, ALogP 2.14, HBA 6, HBD 2, PSA 114.2, QED 0.68
Compound (SMILES): O=C(Nc1ccc2c(c1)C=CS(=O)(=O)O2)c1ccc(F)c(S(=O)(=O)N2CCCC2)c1
InChIKey: MDVQFEJRPIKSRU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 99.4 nM (pChEMBL 7)
Descriptors: MW 452.49, ALogP 2.56, HBA 6, HBD 1, PSA 109.85, QED 0.71
Compound (SMILES): Nc1n[nH]c(=O)c2c1c(-c1ccc3c(c1)CCN3C(=O)Cc1cccc(OC(F)(F)F)c1)nn2CC1CCCC1
InChIKey: BSGXJPMHUCXKNX-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin) in presence of ATP by kinaseProfiler assay
Measurement: IC50 = 95.9 nM (pChEMBL 7.019999980926514)
Descriptors: MW 552.56, ALogP 4.59, HBA 7, HBD 2, PSA 119.13, QED 0.36
Compound (SMILES): O=C(NCCC1CCOCC1)C1CN(c2ccc(Cl)c(Cl)c2)CCN1C(=O)c1cc(=O)[nH]c2ccccc12
InChIKey: DNLWSECBHFPTDL-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro expressed in Escherichia coli using MCA-AVLQSGFR-Lys(DNP)-Lys-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured at 10 points for 5 mins by FRET assay
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 557.48, ALogP 4.1, HBA 5, HBD 2, PSA 94.74, QED 0.48
Compound (SMILES): CC(=O)N1CCN(C(=O)c2ccc(-c3ccc4ncc(-c5cc6ccccc6o5)n4c3)cc2)CC1
InChIKey: MWXOTOIFWCYXRK-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of recombinant MNK1 (unknown origin) using TATKSGSTTKNR as substrate preincubated for 15 mins followed by ATP addition and measured after 1 hr by ADP-glo kinase assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 464.53, ALogP 4.72, HBA 5, HBD 0, PSA 71.06, QED 0.39
Compound (SMILES): Cc1c(CC(=O)O)c(=O)oc2c(Br)c(OCc3cccc(C(F)(F)F)c3)ccc12
InChIKey: KVOORNLILUVEDX-UHFFFAOYSA-N
Target: Chloride anion exchanger (SINGLE PROTEIN), Homo sapiens
UniProt: P40879
Assay: Inhibition of DRA (unknown origin) expressed in FRT cells coexpressing iodide-sensitive YFP assessed as reduction in iodine flux measured after 10 mins by fluorescence based assay
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 471.23, ALogP 5.09, HBA 4, HBD 1, PSA 76.74, QED 0.53
Compound (SMILES): CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C2(C)C)C(C)(C)C
InChIKey: KGCHPHSIWLRUBL-KOUJMVCDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal hexa-histidine tagged SARS-CoV-2 main protease expressed in Escherichia coli BL21 (DE3) using HiLyte Fluor 488TM-ESATLQSGLRKAK-QXL520TM-NH2 as substrate by FRET assay
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 502.66, ALogP 1.52, HBA 5, HBD 4, PSA 143.43, QED 0.44
Compound (SMILES): O=C(Cn1ccc2ccccc21)Nc1cccc(/C=C/c2ccc(NC(=O)NCC3CCOCC3)cc2)c1
InChIKey: VIZURRRYNHJKEI-CMDGGOBGSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of C57BL/6J mouse brain sEH using 14,15-EET as substrate preincubated for 15 mins followed by substrate addition by LC-MS analysis
Measurement: IC50 = 1.26 nM (pChEMBL 8.899999618530273)
Descriptors: MW 508.62, ALogP 6, HBA 4, HBD 3, PSA 84.39, QED 0.26
Compound (SMILES): Cc1ccc(NC(=O)C2(c3ccccc3C(C)C)CN(Cc3noc(O)n3)C2)c(OC(F)F)n1
InChIKey: VVVJBGSYNKNONU-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at LPAR1 in Tango EDG2-bla U2OS human cells assessed as LPA-induced beta-arrestin-2 recruitment pretreated with compound for 30 mins followed by LPA-induction and measured after 16 hrs by FRET assay
Measurement: IC50 = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 473.48, ALogP 3.6, HBA 8, HBD 2, PSA 113.61, QED 0.51
Compound (SMILES): Cc1cc(C(=O)Nc2cc(C(=O)Nc3cc(OC4CCN(C)CC4)cc(C(F)(F)F)c3)ccc2C)no1
InChIKey: CCGWIMNLCHMKHP-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 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 516.52, ALogP 5.29, HBA 6, HBD 2, PSA 96.7, QED 0.46
Compound (SMILES): O=c1ccc2[nH]nc(C3CC3)c2n1-c1ccc(OC(F)F)cc1
InChIKey: DBMHKPKFMPEIGT-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2a (unknown origin) using methionine and ATP as substrate assessed as reduction in S-adenosyl-L-methionine formation incubated for 300 mins by RapidFire-Mass Spectrometry analysis
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 317.3, ALogP 3.19, HBA 4, HBD 1, PSA 59.91, QED 0.8
Compound (SMILES): CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O)c1nnn(C)n1
InChIKey: COFUWPYHTPVUJZ-BXXSPATCSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 2 hrs by NanoBRET assay
Measurement: Kd = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 519.61, ALogP 0.79, HBA 8, HBD 3, PSA 156.33, QED 0.38
Compound (SMILES): CCN(c1cc(-c2ccc3c(c2)n(C)c(=O)n3C2CCN(C3COC3)CC2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: UACKUMBOHHFPPY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 (unknown origin) preincubated for 15 mins followed by substrate addition and measured after 45 mins by AlphaLISA assay
Measurement: IC50 = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 682.87, ALogP 4.59, HBA 9, HBD 2, PSA 113.83, QED 0.27