lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)c1cn(-c2cccc(OC(=O)NCCCCCCc3ccccc3)c2)nn1
InChIKey: AVOSMOTYPLEQAC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using AMC-AA as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by multimode plate reader analysis
Measurement: IC50 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 407.47, ALogP 3.26, HBA 6, HBD 2, PSA 112.13, QED 0.5
Compound (SMILES): COc1cccc(-c2nc(COc3cn[nH]c3)ccc2OC(F)F)c1
InChIKey: YZJASBCMHRVXMI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B1 S133D mutant (unknown origin) preincubated for 5 to 10 mins followed by substrate addition and measured for 10 mins by coupled enzyme based fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.32, ALogP 3.66, HBA 5, HBD 1, PSA 69.26, QED 0.71
Compound (SMILES): O=C(O)C1(c2cccc(-c3cccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)c3)c2)CC1
InChIKey: JELYUMLDHJMDIZ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) using fluorescein-coactivator peptide incubated for 3 hrs by TR-FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 520.41, ALogP 7.89, HBA 4, HBD 1, PSA 72.56, QED 0.26
Compound (SMILES): C[C@H]1[C@H](OC(=O)c2ccc(/C=N/NC(=O)Nc3ccc(F)cc3)cc2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIKey: AAXDVUNMOGQFSB-XXBJQPIASA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum FP-2 using Z-Leu-Arg-AMC as substrate pretreated with enzyme for 30 mins followed by substrate addition and measured for 30 mins by spectrofluorometry
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 567.61, ALogP 5.35, HBA 8, HBD 2, PSA 116.71, QED 0.22
Compound (SMILES): NC(=O)c1nnc(-c2c(F)cccc2F)cc1Nc1ccc(N2CCOCC2)cn1
InChIKey: SKSCGXZQWKQMTE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human recombinant JAK1 preincubated for 15 mins followed by substrate addition measured after 60 mins by HTRF assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 412.4, ALogP 2.5, HBA 7, HBD 2, PSA 106.26, QED 0.66
Compound (SMILES): Nc1nc2c(c(=O)[nH]1)[n+](CCOc1ccc(Cl)cc1)cn2C/C=C\CP(=O)(O)O
InChIKey: MTLUWGRHGJBYAG-UPHRSURJSA-O
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Homo sapiens
UniProt: P06730
Assay: Inhibition of EDA-m7GTP-5-FAM binding to 10-His tagged human eIF4E expressed in Escherichia coli BL21 (DE3) cells incubated for 40 mins under shaking condition by competition fluorescence polarization assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 440.8, ALogP 1.06, HBA 6, HBD 4, PSA 147.34, QED 0.23
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC[C@@H](NC(=S)Nc3ccccc3F)C2)nc1
InChIKey: KLQZWEYDBHOBOL-LLVKDONJSA-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 = 31.3 nM (pChEMBL 7.5)
Descriptors: MW 395.49, ALogP 1.43, HBA 5, HBD 3, PSA 100.35, QED 0.67
Compound (SMILES): Cn1ncc2c(NC(C)(C)C)nc(NCC(N)c3ccccc3)nc21
InChIKey: LSYVWBNRYAVWHA-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 339.45, ALogP 2.69, HBA 7, HBD 3, PSA 93.68, QED 0.66
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/CNC(=O)c1cnc(OC)cn1
InChIKey: DDYQPKDNPMZLRU-VOTSOKGWSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1-Dual cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 547.58, ALogP 1.71, HBA 11, HBD 3, PSA 181.17, QED 0.24
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@@H](CN2CCOCC2)c2cc(OC)c(OC)c(OC)c2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: LJOGAGBJMYWIEF-XFCANUNOSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Binding affinity to FKBP52 (unknown origin) assessed as inhibition constant by fluorescence polarization assay
Measurement: Ki = 2159 nM (pChEMBL 5.670000076293945)
Descriptors: MW 764.87, ALogP 4.91, HBA 12, HBD 1, PSA 151.76, QED 0.18
Compound (SMILES): O=C(Nc1c2c(cc3c1CCO3)CCC2)NS(=O)(=O)c1ccn(C2CC2)n1
InChIKey: NPVLRUZPRDWCAG-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human THP-1 cells assessed as reduction in IL-1beta production measured after 3 hrs by resazurin staining based assay
Measurement: IC50 <= 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 388.45, ALogP 2.15, HBA 6, HBD 2, PSA 102.32, QED 0.84
Compound (SMILES): C=CCCN(CCCc1ccccc1)Cc1cccc(OC)c1OCc1ccccc1
InChIKey: YVPURIRKCPFONU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 1 min by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.58, ALogP 6.29, HBA 3, HBD 0, PSA 21.7, QED 0.31
Compound (SMILES): O=C1NCCc2ccc(N3CCCC3)cc21
InChIKey: DSJVPLDNWURQFQ-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of IP6K1 (unknown origin) incubated for 30 min in presence of ATP by ADPGlo reagent based assay
Measurement: IC50 > 200000 nM (pChEMBL 3.6989998817443848)
Descriptors: MW 216.28, ALogP 1.57, HBA 2, HBD 1, PSA 32.34, QED 0.77
Compound (SMILES): CCOC(=O)c1nc(NCc2ccccc2C)c2c(C)noc2n1
InChIKey: WXZPAWBFDZNYHI-UHFFFAOYSA-N
Target: Solute carrier family 26 member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXS9
Assay: Inhibition of SLC26A6 (unknown origin) expressed in rat FRT cells coexpressing YFP halide-sensing protein assessed as iodide-chloride exchange incubated for 2 sec by fluorescence quenching analysis
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 326.36, ALogP 3.02, HBA 7, HBD 1, PSA 90.14, QED 0.72
Compound (SMILES): CN1CCN(c2ccc(Nc3nccc(-n4ccnc4-c4ccc(F)cc4)n3)cc2)CC1
InChIKey: UCRWDUCWBXHCBQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) using polyE4Y1 as substrate incubated for 5 mins with compound followed by substrate addition measured after 60 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 429.5, ALogP 3.96, HBA 7, HBD 1, PSA 62.11, QED 0.52
Compound (SMILES): C=CC(=O)Nc1cccc(-c2c(-c3ccccc3)oc3ncnc(NCCC(=O)OCC)c23)c1
InChIKey: ICHZOTCSPLJDJW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged recombinant wild type EGFR (G696 to G1022 residues) (unknown origin) using poly(Glu, Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by kinase-glo plus luminescent kinase assay
Measurement: IC50 = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 456.5, ALogP 5.05, HBA 7, HBD 2, PSA 106.35, QED 0.27
Compound (SMILES): C=CC(=O)Nc1cc(-c2c(-c3ccccc3)oc3ncnc(NC(C)C)c23)ccc1N(C)CCN(C)C
InChIKey: YGHKTUWZPBGQHE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged recombinant wild type EGFR (G696 to G1022 residues) (unknown origin) using poly(Glu, Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by kinase-glo plus luminescent kinase assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 498.63, ALogP 5.5, HBA 7, HBD 2, PSA 86.53, QED 0.28
Compound (SMILES): NC(=O)c1nc(-c2cccc(O)c2)nc2c1[nH]c(=O)n2C1CC1c1ccccc1
InChIKey: JJXYMLIIHQKXGP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human PI3Kdelta using l-a-phosphatidylinositol sodium salt and l-a-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 387.4, ALogP 2.32, HBA 6, HBD 3, PSA 126.89, QED 0.5
Compound (SMILES): O=C(CCCCCCNC(=O)c1ncc(-c2cccc(Cl)c2)o1)NO
InChIKey: CMXJXYCBGMRJAV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using Boc-Lys (acetyl)-AMC as substrate pretreated with compound for 1 hrs followed by substrate addition measured after 1 hrs by microplate reader analysis
Measurement: IC50 = 59.34 nM (pChEMBL 7.230000019073486)
Descriptors: MW 365.82, ALogP 3.18, HBA 5, HBD 3, PSA 104.46, QED 0.36
Compound (SMILES): Nc1cc(N2CCCC2)cc2c(=O)[nH]cnc12
InChIKey: LAYHQNKQAQGSOF-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of IP6K1 (unknown origin) incubated for 30 min in presence of ATP by ADPGlo reagent based assay
Measurement: IC50 = 189000 nM (pChEMBL 3.7200000286102295)
Descriptors: MW 230.27, ALogP 1.11, HBA 4, HBD 2, PSA 75.01, QED 0.72
Compound (SMILES): Cc1c(-c2ccc3cnc(Nc4ccc5c(c4)CCOC5)nc3c2)cnc2c1NCCO2
InChIKey: LDDZVLRXZMJDHH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of full-length human GST-tagged HPK1 expressed in baculovirus infected Sf21 insect cells using MBP and ATP as substrate preincubated for 15 mins followed by substrate addition and measured after 120 mins by ADP-Glo reagent based assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 425.49, ALogP 4.62, HBA 7, HBD 2, PSA 81.19, QED 0.5
Compound (SMILES): Cn1ncc2c(Nc3ccc(C(F)(F)F)cc3)nc(NCC3(N)CCCC3)nc21
InChIKey: OSQYQYZOXNJWEQ-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 405.43, ALogP 3.81, HBA 7, HBD 3, PSA 93.68, QED 0.6
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2cn[nH]c2)s1
InChIKey: NJRGZQXCXCTGKV-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 316.35, ALogP 1.89, HBA 7, HBD 2, PSA 105.68, QED 0.76
Compound (SMILES): CCOC(=O)c1ccc(Nc2cc(Nc3ccccc3Cl)c(C(N)=O)cn2)nc1
InChIKey: MJRANCWIWRLEJM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-fused JAK1 (866 to 1154 residues)(unknown origin) using FITC-Ahr-KKSRGDYMTMQIG-NH2 peptide as substrate incubated for 30 mins in presence of ATP by caliper microfluidic mobility shift assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 411.85, ALogP 3.89, HBA 7, HBD 3, PSA 119.23, QED 0.5
Compound (SMILES): CO[C@@]1(c2cc(OCC#N)cc(-c3cn(C)c4cnc(NC(C)=O)cc34)n2)CCOC1
InChIKey: BAZUOTWJOJWISE-QFIPXVFZSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in human T-blast cells assessed as IL-12 induced STAT4 phosphorylation at Tyr694 residue preincubated for 30 mins followed by IL-12 stimulation and measured after 20 mins by AlphaScreen assay
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 421.46, ALogP 2.76, HBA 8, HBD 1, PSA 111.29, QED 0.65
Compound (SMILES): CC(C)N1C(=O)N/C(=C\c2c[nH]c3ccccc23)C1=O
InChIKey: AUKQIDROQNEDFQ-QPEQYQDCSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at AHR in human HepG2-Lucia AhR cells stably transfected with DRE by luciferase reporter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 269.3, ALogP 2.47, HBA 2, HBD 2, PSA 65.2, QED 0.65
Compound (SMILES): C#CCN(C)CCCOc1ccc(NC(=O)c2cc(C(C)C)c(O)cc2O)cc1Cl
InChIKey: HVFQHLYCUHCTDJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Mus musculus
UniProt: Q64133
Assay: Inhibition of MAO A in mouse GL26 cells preincubated for 20 mins followed by 14C-labeled 5-hydroxytryptamine addition and measured after 20 mins by scintillation counter analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 430.93, ALogP 4.46, HBA 5, HBD 3, PSA 82.03, QED 0.4
Compound (SMILES): O=C(Nc1cccc2ncn(Cc3cccnc3)c(=O)c12)c1cc(Cl)c(O)c(Cl)c1
InChIKey: FJAOKJGMWNYYCN-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 441.27, ALogP 4.1, HBA 6, HBD 2, PSA 97.11, QED 0.5
Compound (SMILES): O=C(C#Cc1ccccc1)Nc1cc(-c2ncc[nH]2)ccc1OCC1CC1
InChIKey: XPNXLSWGWUOGGX-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Covalent inhibition of p97 (unknown origin) ATPase activity incubated for 60 mins in presence of ATP by Biomol Green Reagent based microplate reader analysis
Measurement: IC50 = 4.39 nM (pChEMBL 8.359999656677246)
Descriptors: MW 357.41, ALogP 3.86, HBA 3, HBD 2, PSA 67.01, QED 0.68
Compound (SMILES): Cc1ccc(NC(=O)c2cc(Cl)c(O)c(Cl)n2)c2c(=O)n(Cc3ccccc3OC(F)(F)F)c(C(F)F)nc12
InChIKey: XBVFJWTULVQMPQ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 589.3, ALogP 6.25, HBA 7, HBD 2, PSA 106.34, QED 0.2
Compound (SMILES): CCCCCc1cc(O)c(NC(=O)Nc2cccc3ncccc23)c(O)c1
InChIKey: VRCFYSNXYPHNIH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 overexpressed in HEK293 cells incubated for 1 hr by Fluo-4 AM dye based microscopic analysis
Measurement: EC50 = 40520 nM (pChEMBL 4.389999866485596)
Descriptors: MW 365.43, ALogP 5.02, HBA 4, HBD 4, PSA 94.48, QED 0.36
Compound (SMILES): C=CC(=O)Nc1cc(-c2cn(C)c3ccccc23)ccn1
InChIKey: LKSJXFOFUADOSL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal His6-tagged human EGFR L858R/T790M/C797S mutant expressed in Sf9 cells assessed as decrease in substrate phosphorylation using Ulight-JAK1 peptide as substrate incubated for 1.5 hrs in presence of ATP by TR-FRET based LANCE Ultra kinase assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 277.33, ALogP 3.36, HBA 3, HBD 1, PSA 46.92, QED 0.75
Compound (SMILES): Cc1cc(-c2ccc(C#N)cc2)ccc1Oc1nc(Nc2ccc(C#N)cc2)ncc1C(N)=O
InChIKey: JXJQKZPTBFMRMK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV-1 reverse transcriptase using DNA/RNA as substrate incubated for 40 mins by Pico-green dye based spectrofluorometric analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 446.47, ALogP 4.83, HBA 7, HBD 2, PSA 137.71, QED 0.43
Compound (SMILES): CC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCCCN)n2)cc1
InChIKey: CXPVZMOBEKKYAC-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 D835Y mutant (unknown origin) using peptide substrate incubated for 1 hrs in presence of ATP by fluorescence microplate reader analysis
Measurement: IC50 = 175.75 nM (pChEMBL 6.75)
Descriptors: MW 353.35, ALogP 3.2, HBA 6, HBD 3, PSA 92.93, QED 0.52
Compound (SMILES): C=CC(=O)N1CCN(c2nc(OC[C@H]3CCCN3C)nc3c2cc(-c2cccc4cccc(C)c24)n3C)C[C@@H]1CC#N
InChIKey: ZYBYKTHIGYVFTG-LOSJGSFVSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant/SOS1 (unknown origin) interaction incubated for 2 hrs in presence of GTP by HTRF assay
Measurement: IC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 563.71, ALogP 4.69, HBA 8, HBD 0, PSA 90.52, QED 0.3
Compound (SMILES): CCCCCCc1cc2c(=O)c(-c3ccccc3OC)c(C)oc2cc1OC(C)=O
InChIKey: VZYXPOGAGMNERM-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity against human FPR1 expressed in human HL-60 cells assessed as inhibition of fMLF-induced calcium mobilization preincubated for 10 mins followed by fMLF addition and measured every 5s for 240s by Fluo4AM dye based scanning fluorimetric analysis
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 408.49, ALogP 5.83, HBA 5, HBD 0, PSA 65.74, QED 0.27
Compound (SMILES): CC(C)(C)OC(=O)[C@H](NC(=O)c1cnc(Nc2ccccc2Cl)nc1NCCCNC(=S)NCCC(=O)O)c1ccccc1
InChIKey: SRWWJYLWOIHOEZ-XMMPIXPASA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate in presence of NAD+
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 642.18, ALogP 4.43, HBA 9, HBD 6, PSA 166.6, QED 0.08
Compound (SMILES): C[C@H]1C[C@@H]2O[C@H]1[C@@H](C(=O)O)[C@H]2C(=O)O
InChIKey: YSNMFFYDVUEGJH-AZEWMMITSA-N
Target: Serine/threonine-protein phosphatase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P53041
Assay: Inhibition of PPP5C (unknown origin) phosphatase domain
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 200.19, ALogP 0.2, HBA 3, HBD 2, PSA 83.83, QED 0.66
Compound (SMILES): N[C@@H](COP(=O)(O)OCCCOC(=O)CCc1ccccc1Oc1ccc(-c2cccc(-c3ccccc3)c2)cc1)C(=O)O
InChIKey: JTCSBLFMSCUVDR-PMERELPUSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse LPS2/P2Y10 transfected in HEK293-A cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release by TGFalpha shedding assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 619.61, ALogP 6.22, HBA 8, HBD 3, PSA 154.61, QED 0.07
Compound (SMILES): Cn1ncc2c(Nc3ccc(C(F)(F)F)cc3)nc(NCCN)nc21
InChIKey: VQUWYOVOFOLZGL-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 1984 nM (pChEMBL 5.699999809265137)
Descriptors: MW 351.34, ALogP 2.5, HBA 7, HBD 3, PSA 93.68, QED 0.65
Compound (SMILES): CC(C)Nc1ccc([N+](=O)[O-])c(Nc2ccc3[nH]nnc3c2)n1
InChIKey: YZYCIBJEXCWXRK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal GST-tagged/C-terminal 6His-tagged BRD4 BD1 (47 to 170 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using SGRGK(Ac)GGK(Ac)GLGK(Ac) GGAK(Ac)RHRK-biotinylated peptide as substrate incubated for 60 mins by alpha screen assay
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 313.32, ALogP 2.83, HBA 7, HBD 3, PSA 121.66, QED 0.49
Compound (SMILES): CC(F)(F)CN1C(=O)c2[nH]nc(-c3cccc4[nH]c(=O)oc34)c2C1c1cccc(Oc2ccc(C(F)(F)F)cc2C(F)(F)F)c1
InChIKey: ZEBOQRBAZGRLCL-UHFFFAOYSA-N
Target: Phosphatidylserine synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48651
Assay: Inhibition of C-terminal HA-tagged and N-terminal FLAG-tagged PTDSS1 (unknown origin) expressed in baculovirus-infected Sf9 insect cell membranes using L-[14C(U)]-serine as substrate incubated for 20 mins and measured by scintillation counter method
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 638.47, ALogP 7.54, HBA 5, HBD 2, PSA 104.22, QED 0.19
Compound (SMILES): Cc1cc(C)n(-c2nc(Nc3ccc(Cl)cc3)c3ncn(C)c3n2)n1
InChIKey: DVQOPNIPUIOXHU-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92952
Assay: Positive modulation of SK1 in HEK293 cells in presence of Ca2+ by patch-clamp method
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 353.82, ALogP 3.56, HBA 7, HBD 1, PSA 73.45, QED 0.61
Compound (SMILES): O=C(O)c1ccccc1NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: NJTHPOSQGFJTDP-UHFFFAOYSA-N
Target: Tricarboxylate transport protein, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P53007
Assay: Binding affinity to human SLC25A1 assessed as dissociation constant
Measurement: Kd = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 356.74, ALogP 2.75, HBA 5, HBD 2, PSA 126.61, QED 0.63
Compound (SMILES): CCCCCCc1cc2c(=O)c(-c3ccccc3OC)c(C(F)(F)F)oc2cc1OC(C)=O
InChIKey: ZLUIGCIWHXPYII-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity against human FPR1 expressed in human HL-60 cells assessed as inhibition of fMLF-induced calcium mobilization preincubated for 10 mins followed by fMLF addition and measured every 5s for 240s by Fluo4AM dye based scanning fluorimetric analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 462.46, ALogP 6.54, HBA 5, HBD 0, PSA 65.74, QED 0.22
Compound (SMILES): C[C@](O)(Cn1nc(Cl)c2cc(F)ccc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: KPJMFCWTSPLZIM-SFHVURJKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at CMV-tagged full length wild type human AR expressed in HEK293 cells co-transfected with GRE-LUC and CMV-renilla LUC assessed as inhibition of R1881-induced receptor transactivation measured after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 440.78, ALogP 4.11, HBA 5, HBD 2, PSA 90.94, QED 0.6
Compound (SMILES): O=C(c1nn(-c2ccccc2Cl)c(-c2ccc(Cl)cc2)c1Cc1nn[nH]n1)N1CCC(Oc2cc(F)cc(F)c2)CC1
InChIKey: HKDJNLXPNOHNMR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in CHO-K1 cell membrane by GTP-gamma-S assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 610.45, ALogP 5.91, HBA 7, HBD 1, PSA 101.82, QED 0.25
Compound (SMILES): C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)(C(=O)O)C(=O)O)O[C@@H](n2cnc3c(NC)nc(Cl)nc32)[C@@H]1O
InChIKey: ZVBSVFRCFMHGFV-UUTQCIBDSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of CD73 in human plasma incubated for 15 mins in presence of 15N5-AMP by LC/MS analysis
Measurement: IC50 = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 531.91, ALogP 0.31, HBA 11, HBD 5, PSA 189.15, QED 0.14
Compound (SMILES): CC(C)n1cnnc1-c1cccc(NC(=O)c2cc3c(cc2F)CCCC(=O)N3C)n1
InChIKey: LQCXTOFDUUGMBT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human full length recombinant ASK1 (654 to 971 residues) expressed in Sf21 cells using STK-substrate 3-biotin as substrate incubated for 2 hrs in presence of ATP followed by STK S3 Antibody-Eu addition and measured after 1 hr by homogeneous time resolved fluorescence assay
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 422.46, ALogP 3.61, HBA 6, HBD 1, PSA 93.01, QED 0.69
Compound (SMILES): COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@@H]2CCC[C@H](O)C2)s1
InChIKey: VGRAUIXCPPGVNT-QWHCGFSZSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 475.96, ALogP 3.9, HBA 9, HBD 2, PSA 119.35, QED 0.51
Compound (SMILES): CCOc1cc(Cn2ccc3cc(C(=O)NCC45C[C@H]6C[C@@H](C4)C[C@@H](C5)C6)ccc32)ccc1C(=O)NO
InChIKey: JZTMEOJBADVKCP-UPLOIYFPSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full-length human HDAC1 using FITC-H3K27(Ac)-NH2 as substrate by electrophoretic mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 501.63, ALogP 5.15, HBA 5, HBD 3, PSA 92.59, QED 0.29
Compound (SMILES): O=Cc1ccccc1-c1ccc(-c2nnn[nH]2)cc1
InChIKey: MHHBCHHBCWVKGI-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of XOR (unknown origin) using xanthine as substrate incubated for 3 mins followed by xanthine addition by spectroscopy based analysis
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 250.26, ALogP 2.35, HBA 4, HBD 1, PSA 71.53, QED 0.72
Compound (SMILES): CCC(C)CNCC(=O)N1CCc2ccc(Cl)cc2C1c1ccccc1
InChIKey: NRBDPNQPUVTHFM-UHFFFAOYSA-N
Target: Protein-cysteine N-palmitoyltransferase HHAT (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VTY9
Assay: Inhibition of human recombinant HHAT using SHH-FAM peptide as substrate for 30 mins by acylation coupled lipophilic induction of polarization (acyl-cLIP) assay
Measurement: IC50 = 4220 nM (pChEMBL 5.380000114440918)
Descriptors: MW 370.92, ALogP 4.45, HBA 2, HBD 1, PSA 32.34, QED 0.81
Compound (SMILES): COC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](N)c1ccc2ccoc2c1
InChIKey: BDAUKKNPSNVQFQ-CFVMTHIKSA-N
Target: Xaa-Pro dipeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P12955
Assay: Inhibition of recombinant human PEPD using Ala-Pro as substrate assessed as alanine release by measuring increase in fluorescense signal by fluorescence based analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 332.36, ALogP 0.96, HBA 6, HBD 2, PSA 106, QED 0.81
Compound (SMILES): COc1ccc(-c2ocnc2C(=O)NCCCc2ccc(NC(=O)/C=C/c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)cc2)cc1Cl
InChIKey: JYCKVPPIJXNXPA-SFQUDFHCSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3beta using YRRAAVPPSPSLSRHSSPHQ(pS)EDEE as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 644.21, ALogP 8.32, HBA 6, HBD 3, PSA 113.69, QED 0.12
Compound (SMILES): O=C(O)Cc1c(C(=O)N2CCC(c3cccc(F)c3)CC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIKey: QJAIGJBNENTORH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO-K1 cell membrane in presence of CP55940 by GTP-gamma-S assay
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 552.43, ALogP 6.63, HBA 4, HBD 1, PSA 75.43, QED 0.29
Compound (SMILES): Nc1nc2c(c(=O)[nH]1)[n+](Cc1ccc(Cl)cc1)cn2C/C=C\CP(=O)(O)O
InChIKey: VPYBINFRTAKGSW-UPHRSURJSA-O
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Homo sapiens
UniProt: P06730
Assay: Inhibition of EDA-m7GTP-5-FAM binding to 10-His tagged human eIF4E expressed in Escherichia coli BL21 (DE3) cells incubated for 40 mins under shaking condition by competition fluorescence polarization assay
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 410.78, ALogP 1.03, HBA 5, HBD 4, PSA 138.11, QED 0.27
Compound (SMILES): Cn1nc(C(F)(F)F)c2cc(C(=O)Nc3cccc(-c4nncn4C4CCCCC4)c3)c(=O)[nH]c21
InChIKey: WCWDQSFBAWYBIW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human recombinant ASK1 using MBP as substrate preincubated for 1 hr followed by reagent addition incubated for 40 mins by ATP-Glo kinase assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 485.47, ALogP 4.3, HBA 7, HBD 2, PSA 110.49, QED 0.45
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2ccc(C#N)cc2)s1
InChIKey: USAHTHAFMUWAHG-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 351.39, ALogP 3.04, HBA 7, HBD 1, PSA 100.79, QED 0.78
Compound (SMILES): COc1cc2nn([C@H]3CC[C@]4(CC3)COC(=O)N4C)cc2cc1C(=O)Nc1cccn(C)c1=O
InChIKey: JZLHFKZPRJDARM-BCTVQRCUSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant human full length his-tagged IRAK4 expressed in insect cells using KKARFSRFAGSSPSQSSMVAR as peptide substrate preincubated for 15 mins followed by substrate addition and measured after 2 hrs in presence of ATP by LC-MS/MS analysis
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 465.51, ALogP 2.93, HBA 8, HBD 1, PSA 107.69, QED 0.63
Compound (SMILES): Cn1cc(CCNc2ccc([N+](=O)[O-])cc2C(=O)O)c2ccc(F)cc21
InChIKey: RIFATCZEERAEMN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of 8-((4-chlorophenyl)amino)naphthalene-1-sulfonic acid binding to CDK2 (unknown origin) measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 357.34, ALogP 3.58, HBA 5, HBD 2, PSA 97.4, QED 0.52
Compound (SMILES): CCOc1cncc(-c2ccc(NC(=O)C(c3ccnc(NS(=O)(=O)C4CC4)n3)C(C)C)c(F)c2)n1
InChIKey: MBSJYIJYBILCTM-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 514.58, ALogP 3.75, HBA 8, HBD 2, PSA 136.06, QED 0.42
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3nc(C)sc3c2)C(=O)N1C
InChIKey: IXTKPNOXAVTBCW-GESOSKEOSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human CLK1 assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 = 496 nM (pChEMBL 6.300000190734863)
Descriptors: MW 386.52, ALogP 3.42, HBA 6, HBD 1, PSA 66.82, QED 0.77
Compound (SMILES): COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@@H]2CCC[C@H](OC)C2)s1
InChIKey: SQDAKMHIUBMPIM-UONOGXRCSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 489.99, ALogP 4.55, HBA 9, HBD 1, PSA 108.35, QED 0.48
Compound (SMILES): C=Cc1cccnc1
InChIKey: DPZYLEIWHTWHCU-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 15 mins by fluorescence based method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 105.14, ALogP 1.72, HBA 1, HBD 0, PSA 12.89, QED 0.53
Compound (SMILES): C[C@]1(O)C[C@@H](NC(=O)CN2C[C@@]3(C[C@@H]3F)c3cc(I)ccc3C2=O)C1
InChIKey: ISCGORQXDUHUAG-PQSSYKNCSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human THP-1 cells assessed as reduction in IL-1beta production
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 458.27, ALogP 1.76, HBA 3, HBD 2, PSA 69.64, QED 0.68
Compound (SMILES): Cn1ncc2c(NC(C)(C)C)nc(NC[C@H](N)c3ccccc3Cl)nc21
InChIKey: WSHXEBYCQGABNU-AWEZNQCLSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 373.89, ALogP 3.34, HBA 7, HBD 3, PSA 93.68, QED 0.63
Compound (SMILES): COc1cccc(/C=N/n2c(S)nnc2-c2c[nH]c3ccccc23)c1
InChIKey: LFSZPSGSJLSCLK-KEBDBYFISA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 (unknown origin) incubated for 60 mins in presence of ATP by luminescence based analysis
Measurement: IC50 = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 349.42, ALogP 3.61, HBA 6, HBD 2, PSA 68.09, QED 0.44
Compound (SMILES): N=C(N)NCCCC[C@H](NC(=O)[C@@H](N)CS)C(=O)NCCCC[C@H](N)C(=O)N[C@@H](CCN)C(=O)N1C2CCCCC2C[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: BRUDLFSRQFIGKB-HMYDPALQSA-N
Target: NRP2-VEGA (PROTEIN COMPLEX), Homo sapiens
UniProt: O60462
Assay: Inhibition of human biotinylated-VEGFA165 binding to recombinant human NRP-2 measured after 2 hrs by chemiluminescent based ELISA
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 827.07, ALogP -3.18, HBA 12, HBD 15, PSA 375.87, QED 0.02
Compound (SMILES): Cc1nnc(NC(=O)c2cccc([C@@H]3C[C@H]3NCC3CC3)c2)s1
InChIKey: WJUINCYWBXZRNH-LSDHHAIUSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of recombinant human LSD1 (172 to 852 residues)/His-tagged human CoREST (286 to 482 residues) expressed in Escherichia coli BL21 (DE3) cells using ART(mK)QTARKSTGGKAPRKQLAGGK-Biotin as substrate assessed as increase in H3K4 methylation incubated for 40 mins
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 328.44, ALogP 2.95, HBA 5, HBD 2, PSA 66.91, QED 0.86
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](F)Cl)C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)NN(C[C@@H]1CCCNC1=O)C(=O)[C@@H](F)Cl
InChIKey: KBTQAYVMSRLKBV-SRXCXNETSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full-length recombinant SARS-CoV-2 3CL protease expressed in Escherichia coli BL21 (DE3) using FAM- KTSAVLQSGFRKMEK-TAMRA as substrate pre-incubated for 1 hr with compound followed by substrate addition measured after 30 mins by FRET analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 582.48, ALogP 1.6, HBA 5, HBD 3, PSA 127.92, QED 0.28
Compound (SMILES): Cc1ccccc1-c1n[nH]c(=S)n1CCc1ccccc1
InChIKey: WPGCAOFYBFAZJA-UHFFFAOYSA-N
Target: Beta-lactamase VIM-1 (SINGLE PROTEIN), Bacteria
UniProt: Q8GDC1
Assay: Binding affinity to VIM-1 (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition constant by measuring rate of substrate hydrolysis by UV-Vis spectrophotometric analysis
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 295.41, ALogP 4.16, HBA 3, HBD 1, PSA 33.61, QED 0.73
Compound (SMILES): O=C(O)c1cc(-c2ccc(C3CNC3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIKey: BJSWZJAJADQHCJ-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Displacement of fluorescent tracer 4-(4-(1-(4-(1-(6-(3-carboxylato-4-(3-iminio-3H-xanthen-9-yl)benzamido)hexyl)-4,5-dihydro-1H-pyrrol-3-yl)butyl)piperidin-1-ium-4-yl)phenyl)-7-(4-(trifluoromethyl)phenyl)-2-naphthoate from human P2Y14R stably expressed in CHO cells by flow cytometry
Measurement: IC50 = 65.9 nM (pChEMBL 7.179999828338623)
Descriptors: MW 447.46, ALogP 6.58, HBA 2, HBD 2, PSA 49.33, QED 0.37
Compound (SMILES): C=CC(=O)N1CC(N2N=C(Nc3cccc(Oc4ccccc4)c3)c3c[nH]c4ncnc2c34)C1
InChIKey: IPMGKCLJUMFBCC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) incubated for 140 mins in presence of ATP and [gamma-33p] ATP by hotspot assay
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 451.49, ALogP 3.74, HBA 7, HBD 2, PSA 98.74, QED 0.45
Compound (SMILES): CN(Cc1ccccc1)/C(N)=N/C(=N/S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: CBDSIXOLFSGCSN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP55490 from CB1 receptor in mouse brain plasma membrane by radioligand displacement analysis
Measurement: Ki = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 619.58, ALogP 5.99, HBA 3, HBD 1, PSA 103.72, QED 0.21
Compound (SMILES): OB1OCc2ccc(-n3cc(-c4ccccc4)nn3)cc21
InChIKey: PBFLVGJFFQOHPJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase I assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 740.2 nM (pChEMBL 6.130000114440918)
Descriptors: MW 277.09
Compound (SMILES): N#Cc1ccc(Oc2ccccc2CCC(=O)OCCCOP(=O)(O)OC[C@H](N)C(=O)O)cc1
InChIKey: QSCBPERGUDSNCX-IBGZPJMESA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse LPS2/P2Y10 transfected in HEK293-A cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release by TGFalpha shedding assay
Measurement: EC50 > 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 492.42, ALogP 2.76, HBA 9, HBD 3, PSA 178.4, QED 0.2
Compound (SMILES): O=C(NCc1cccc(C(F)(F)F)c1Cl)C1(F)CCC(O)c2ncccc21
InChIKey: PHMYOEMHIWTAFG-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Inhibition of rat P2X7 receptor transfected in HEK293 cells by calcium influx assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 402.77, ALogP 4.06, HBA 3, HBD 2, PSA 62.22, QED 0.76
Compound (SMILES): COCCNC(=O)c1cccc(CN2c3ccccc3C=C3c4c(cccc42)C(=O)N3C)c1
InChIKey: NYEFDIONIKRUHF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal his-tagged human recombinant BRD4 BD1 (44 to 460 residues) expressed in Escherichia coli using biotinylated H4K5acK8acK12acK16ac peptide as substrate pretreated for 30 mins followed by substrate addition and measured after 30 mins by Alphascreen analysis
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 439.52, ALogP 4.3, HBA 4, HBD 1, PSA 61.88, QED 0.58
Compound (SMILES): CCCNS(=O)(=O)c1ccc2c(c1)CC(N(Cc1cc(Cl)ccc1OCCOC)C(=O)c1ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc1)C2
InChIKey: ZELAESMZEBAVKU-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in mouse JJ74.A1 cells assessed as inhibition of LPS/ATP-induced IL-1 beta release stimulated with LPS for 4.5 hs followed by incubation with compound for 30 mins and ATP addition for 30 mins by ELISA
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 741.35, ALogP 5.92, HBA 8, HBD 1, PSA 117.72, QED 0.21
Compound (SMILES): O=C(Nc1ccc(OP(=O)(O)O)cc1)c1ccc(NCc2ccc(F)cc2)c(CC2CCCCC2)c1
InChIKey: XTDGWHPRTOZRSM-UHFFFAOYSA-N
Target: Protein phosphatase 1D (SINGLE PROTEIN), Homo sapiens
UniProt: O15297
Assay: Inhibition of recombinant human Wip1 (1 to 420 residues) using human ATM phosphopeptide (AFEEG-pS-QSTTIGY) as substrate incubated for 7 mins by Bio-mol green assay
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 512.52, ALogP 6.28, HBA 4, HBD 4, PSA 107.89, QED 0.25
Compound (SMILES): COc1ccc2/c(=N/O)cc(C(=O)N3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)oc2c1
InChIKey: BMYZYDVRYMOWJO-FCDQGJHFSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO1 measured after 60 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.51, ALogP 2.19, HBA 7, HBD 1, PSA 112.65, QED 0.47
Compound (SMILES): OC(CNCc1ccc(Br)cc1)Cn1c2ccccc2c2ccccc21
InChIKey: CQNYCOGFYUCDGG-UHFFFAOYSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibition of phosphotidylserine liposome-stimulated Dynamin 1 (unknown origin) GTPase activity by malachite green assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 409.33, ALogP 4.71, HBA 3, HBD 2, PSA 37.19, QED 0.48
Compound (SMILES): FC(F)Oc1cc(-n2cc(COc3ncccn3)nn2)ccc1Cl
InChIKey: XADXLHOSTVLLIE-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q12879
Assay: Inhibition of human GluN2A receptor by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.72, ALogP 2.89, HBA 7, HBD 0, PSA 74.95, QED 0.68
Compound (SMILES): COc1cnc(Br)c(F)c1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@@H]2CCOC2)s1
InChIKey: SJKIEIMPNROAPC-SNVBAGLBSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 510.35, ALogP 3.63, HBA 9, HBD 1, PSA 108.35, QED 0.5
Compound (SMILES): CC(C)(NC(=O)O[C@@H]1CN2CCC1CC2)c1csc(-c2cccc(N)c2)n1
InChIKey: TUSODDGNNWSWRH-MRXNPFEDSA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Inhibition of N-terminal 6-his tagged TEV fused full length human NTMT1 (1 to 222 residues) expressed in Escherichia coli BL21-Codonplus(DE3)-RIL cells using GPKRIA peptide as substrate preincubated with compound for 10 mins followed by substrate addition and measured immediately by SAHH-coupled fluorescence analysis
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 386.52, ALogP 3.45, HBA 6, HBD 2, PSA 80.48, QED 0.79
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc(OCCCCCCCCn4cc(CCCCCCN5CCC(NC(=O)c6n[nH]cc6NC(=O)c6c(Cl)cccc6Cl)CC5)nn4)c3C2=O)C(=O)N1
InChIKey: RFWQGGOBVSJKDT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) by luciferase reporter gene assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 917.9, ALogP 6.38, HBA 12, HBD 4, PSA 213.61, QED 0.05
Compound (SMILES): Cc1nnc2n1-c1sc(C#Cc3cnn(CCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c3)c(Cc3ccccc3)c1COC2
InChIKey: OCRZEXONTRGXJJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to recombinant BRD2 BD1 (unknown origin) assessed as dissociation constant measured for 1200 sec by bio-layer interferometry streptavidin sensor based assay
Measurement: Kd = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 686.75, ALogP 3.37, HBA 12, HBD 2, PSA 153.34, QED 0.19
Compound (SMILES): C[C@@H](CCCn1ccc2cc(-c3ncc(C(F)(F)F)c(N4CC(C#N)C4)n3)c(F)cc2c1=O)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIKey: HNPUVCHHXGEKFJ-AWEZNQCLSA-N
Target: Protein mono-ADP-ribosyltransferase TIPARP (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z3E1
Assay: Displacement of biotinylated RBN011147 probe from PARP7 (unknown origin) preincubated for 1 hr followed by incubation with probe for 1.5 hrs by MSD electrochemiluminescent assay
Measurement: IC50 = 0.188 nM (pChEMBL 9.729999542236328)
Descriptors: MW 636.53, ALogP 4.96, HBA 9, HBD 2, PSA 132.59, QED 0.26
Compound (SMILES): C[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)c2cc([N+](=O)[O-])ccc2SC[C@@H](C(N)=O)NC1=O
InChIKey: MTFOEQYGYVFQPJ-IMAQRSJWSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R stably expressed in human Flp-In-293 cells assessed as cAMP accumulation incubated for 45 mins in presence of IBMX by Lance Ultra cAMP assay
Measurement: EC50 = 33.88 nM (pChEMBL 7.46999979019165)
Descriptors: MW 965.07, ALogP -0.08, HBA 12, HBD 12, PSA 367.2, QED 0.03
Compound (SMILES): CCCCC#Cc1nc(NC)c2nc(-c3cccs3)n([C@@H]3OC[C@@H](O)[C@H]3O)c2n1
InChIKey: BJWNWHKUOZZNRL-CBLJQSSYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of R-PIA from human A1AR expressed in CHO cell membrane assessed as inhibition constant incubated for 60 mins by liquid scintillation counter analysis
Measurement: Ki = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 413.5, ALogP 2.39, HBA 9, HBD 3, PSA 105.32, QED 0.44
Compound (SMILES): O=C(NC(C(=O)N1CCC1)c1cccc(C(F)(F)F)c1)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIKey: OPCCLVIEYVPVKD-UHFFFAOYSA-N
Target: NKGD2-MICA (PROTEIN COMPLEX), Homo sapiens
UniProt: Q29983
Assay: Inhibition of NKG2D (unknown origin)/MICA (unknown origin) protein-protein interaction by cell-based TR-FRET assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 506.45, ALogP 6.09, HBA 2, HBD 1, PSA 49.41, QED 0.43
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4nnc(CNC5CCN(C)CC5)o4)cc3OC)nc2N1C1CCCC1
InChIKey: NXDKPIQNQHYTBJ-HSZRJFAPSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) preincubated for 10 mins followed by substrate addition measured after 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 575.72, ALogP 3.97, HBA 11, HBD 2, PSA 124.78, QED 0.39
Compound (SMILES): O=c1[nH]cnc2ccc(NC3CCCCC3)cc12
InChIKey: RPGGTDAFWWZFKC-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of IP6K1 (unknown origin) incubated for 30 min in presence of ATP by ADPGlo reagent based assay
Measurement: IC50 = 71500 nM (pChEMBL 4.150000095367432)
Descriptors: MW 243.31, ALogP 2.67, HBA 3, HBD 2, PSA 57.78, QED 0.85
Compound (SMILES): O[C@]12C[C@@H]3C[C@H](C1)[C@@H](Nc1c(-c4cn[nH]c4)cnc4[nH]ccc14)[C@@H](C3)C2
InChIKey: GRNVQRLQIUHOOP-OUQJNZHLSA-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 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 383 nM (pChEMBL 6.420000076293945)
Descriptors: MW 349.44, ALogP 3.3, HBA 4, HBD 4, PSA 89.62, QED 0.58
Compound (SMILES): C=CC(=O)N1CCC(N2N=C(Nc3ccccc3)c3c[nH]c4ncnc2c34)CC1
InChIKey: GLSKAIYMKDRQBQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) incubated for 140 mins in presence of ATP and [gamma-33p] ATP by hotspot assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 387.45, ALogP 2.73, HBA 6, HBD 2, PSA 89.51, QED 0.67
Compound (SMILES): c1ccc(-c2ccc(OCCCN3CCCCCC3)cc2)cc1
InChIKey: JJLXJZNQOUHQQE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane assessed as inhibition constant by liquid scintillation counter analysis
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 309.45, ALogP 5, HBA 2, HBD 0, PSA 12.47, QED 0.7
Compound (SMILES): COc1cccc(Nc2[nH]nc(-c3ccc(NS(=O)(=O)C(F)F)cc3)c2C(N)=O)c1
InChIKey: QXRXHQOTZDGRRM-UHFFFAOYSA-N
Target: Mixed lineage kinase domain-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NB16
Assay: Binding affinity to MLKL (unknown origin)
Measurement: Kd = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 437.43, ALogP 2.89, HBA 6, HBD 4, PSA 139.2, QED 0.43