lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)Oc1ccc(Nc2nc(NCC(C)(C)C)ncc2C(N)=O)cc1
InChIKey: YAECSSFXDKQDSO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of N-terminal GST-tagged recombinant full length human JNK1 expressed in baculovirus infected Sf9 insect cells using IPTTPITTTYFFFKKK as substrate incubated for 60 mins in the presence of ATP by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 261.2 nM (pChEMBL 6.579999923706055)
Descriptors: MW 357.41, ALogP 2.7, HBA 7, HBD 3, PSA 119.23, QED 0.54
Compound (SMILES): Nc1ccc2c(OCCN(CCOc3cccc4nc(N)ccc34)c3ccccc3)cccc2n1
InChIKey: DSDQVXZSFBAJGR-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Inhibition of Cy5-labeled p22phox (149 to 162 residues) probe binding to His-tagged human p47phox (151 to 286 residues) expressed in Escherichia coli BL21 (DE3) pLysS incubated for 10 to 15 mins by fluorescence polarization assay
Measurement: Ki = 2840 nM (pChEMBL 5.550000190734863)
Descriptors: MW 465.56, ALogP 4.91, HBA 7, HBD 2, PSA 99.52, QED 0.32
Compound (SMILES): CO[C@H](C)[C@H](N)CN(C(=O)[C@H]1C[C@@H]1c1ccc(F)cn1)c1ccc(-c2ccc(OC(C)C)cc2)cc1.Cl
InChIKey: ALIABNSQAXJGBW-VTXLNBTNSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at PPLS-HA tagged GPR88 (unknown origin) expressed in CHO cells assessed as cAMP accumulation incubated for 30 mins by TR-FRET Assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 491.61, ALogP 5.17, HBA 5, HBD 1, PSA 77.68, QED 0.42
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(-c3cc(-c4cccc(F)c4)c(C#N)c(N)n3)cc2)cc1
InChIKey: VFTFPVGRUWFDKP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR-2 kinase activity using poly(Glu-Tyr) at 4:1 ratio as substrate preincubated for 30 mins followed by compound addition incubated for 1 hrs by ELISA
Measurement: IC50 = 3620 nM (pChEMBL 5.440000057220459)
Descriptors: MW 458.52, ALogP 5.12, HBA 5, HBD 2, PSA 108.87, QED 0.43
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(S)O[C@@H]3[C@H](O)[C@@H](CO[P@@](=O)(S)O[C@H]2[C@H]1F)O[C@H]3n1cnc2c(=O)[nH]ncc21
InChIKey: DAWAAQFAHQWLHI-UWLLIWRMSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING expressed in human THP-1 cells expressing IRF inducible SEAP reporter construct assessed as increase in interferon production incubated for 24 hrs by QUANTI-Blue colorimetric assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 693.53, ALogP 0.93, HBA 18, HBD 5, PSA 242.94, QED 0.14
Compound (SMILES): CC(=O)NCc1ccc(C(=O)NC2(c3ccc(Cl)cc3)COC2)cc1
InChIKey: XQNSNYPBYOWPSM-UHFFFAOYSA-N
Target: WD repeat-containing protein 91 (SINGLE PROTEIN), Homo sapiens
UniProt: A4D1P6
Assay: Binding affinity to C-terminal His6-tagged truncated WDR91 (unknown origin) (P392 to A747 residues) expressed in baculovirus-infected Sf9 cells assessed as dissociation constant incubated for 72 to 96 hrs by SPR analysis
Measurement: Kd = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 358.83, ALogP 2.63, HBA 3, HBD 2, PSA 67.43, QED 0.86
Compound (SMILES): COc1cccc(-c2nc(Cn3cccn3)ccc2OC(F)F)c1
InChIKey: JLBIDCRXVNLBNQ-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 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 331.32, ALogP 3.6, HBA 5, HBD 0, PSA 49.17, QED 0.69
Compound (SMILES): COc1cc(-c2cnc3cc(OCCN4CCOCC4)ccn23)cc(OC(F)F)c1C(=O)NC1CC1
InChIKey: KNOCCCXGASNIAF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P57059
Assay: Inhibition of N-terminal GST-tagged wild type human SIK1 (1 to 783 residues) expressed in baculovirus-infected Sf21 cells using AMARA peptide as substrate incubated for 120 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 51.5 nM (pChEMBL 7.289999961853027)
Descriptors: MW 502.52, ALogP 3.21, HBA 8, HBD 1, PSA 86.56, QED 0.46
Compound (SMILES): O=C(c1ccc(/N=N/c2cccc(-c3ccccc3)c2)cc1Cl)N1Cc2cccn2Cc2ccccc21
InChIKey: ZLAOMXJMVMKJNA-JEIPZWNWSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of conivaptan-red fluorescent probe from SNAP-tagged human vasopressin V2 receptor expressed in HEK293 cells compound pre-illuminated for 10 mins with light at 435 nm and further incubated for 1 hr by HTRF assay
Measurement: Ki = 2184 nM (pChEMBL 5.659999847412109)
Descriptors: MW 503.01, ALogP 8.43, HBA 4, HBD 0, PSA 49.96, QED 0.23
Compound (SMILES): O=Cc1ccc2nc(CNC(=O)c3cc(=O)n4ccccc4n3)cn2c1
InChIKey: UKJLJNYOYWIUHZ-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 347.33, ALogP 1.08, HBA 7, HBD 1, PSA 97.84, QED 0.56
Compound (SMILES): CC(C)Nc1ccc([N+](=O)[O-])c(Nc2ccc3c(c2)nnn3S(=O)(=O)c2ccccc2)n1
InChIKey: ZTTBFTIBOJAMGD-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 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 453.48, ALogP 3.54, HBA 10, HBD 2, PSA 144.94, QED 0.32
Compound (SMILES): COc1ccc2c(cc3c4c(cc5c(c42)OCO5)CCN3C)c1OC
InChIKey: HCKFFNXOLCSPAI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using ATCI as substrate pre-incubated for 10 mins followed by substrate addition measured after 5 mins by microplate reader analysis
Measurement: IC50 = 32490 nM (pChEMBL 4.489999771118164)
Descriptors: MW 337.38, ALogP 3.73, HBA 5, HBD 0, PSA 40.16, QED 0.67
Compound (SMILES): CN(C(=O)OCc1ccccc1)C1CCCc2ccc(N3CCN(C4CCC4)CC3)cc21
InChIKey: XPCJVMFIBSCPEX-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-ditolylguanidine from sigma 2 receptor/TMEM97 in rat PC-12 cells assessed as inhibition constant in the presence of (+)-pentazocine by competition binding assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 433.6, ALogP 5.01, HBA 4, HBD 0, PSA 36.02, QED 0.66
Compound (SMILES): COc1cc(OC)c2c(=O)[nH]c(-c3nc[nH]c3C)nc2c1
InChIKey: SPVMZHAADXBUNH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 28090 nM (pChEMBL 4.550000190734863)
Descriptors: MW 286.29, ALogP 1.64, HBA 5, HBD 2, PSA 92.89, QED 0.76
Compound (SMILES): N#Cc1ccc(N2CCC3(CCN(CCc4ccccc4)C3)C2)cc1
InChIKey: KURULBHGVNUVDX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]-(+)-pentazocine from rat liver homogenate S1R incubated for 120 mins by liquid scintillation counting method
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 331.46, ALogP 3.7, HBA 3, HBD 0, PSA 30.27, QED 0.86
Compound (SMILES): CCCc1cc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(F)c(F)c2)ccc1-c1c(Br)cnn1C.Cl
InChIKey: VVZDSGWPMWPIJF-NFJCIPKMSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 517.42, ALogP 4.96, HBA 4, HBD 2, PSA 58.95, QED 0.49
Compound (SMILES): Cn1ncc2c(NCC3CC34CCC4)nc(NC[C@H](N)c3ccccc3)nc21
InChIKey: FGGSLLXUXHMFBW-LWKPJOBUSA-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 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 377.5, ALogP 3.08, HBA 7, HBD 3, PSA 93.68, QED 0.59
Compound (SMILES): O=c1[nH]c(=O)n(Cc2ccccc2)cc1-c1cc(F)cc(F)c1
InChIKey: GVCURXNKDLFWOD-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Binding affinity to wild type c-MET (unknown origin) assessed as dissociation constant measured for 120 sec by SPR analysis
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 314.29, ALogP 2.53, HBA 3, HBD 1, PSA 54.86, QED 0.81
Compound (SMILES): CCNc1cc(OC)cc(Nc2c(CC)cccc2CC)n1
InChIKey: HXCZOBRFYFWWRD-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase PptT (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: O33336
Assay: Inhibition of Mycobacterium tuberculosis H37Rv PptT by BpsA-coupled assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 299.42, ALogP 4.39, HBA 4, HBD 2, PSA 46.18, QED 0.8
Compound (SMILES): O=Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: MGAYVVFLFIUGJC-SJHCENCUSA-N
Target: PA-I galactophilic lectin (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q05097
Assay: Binding affinity to Pseudomonas aeruginosa LecA expressed in Escherichia coli BL21 (DE3) cells assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 300.33, ALogP -0.61, HBA 7, HBD 4, PSA 107.22, QED 0.55
Compound (SMILES): COc1cccc(Cn2nc(C(=O)NCc3ccc(C(=O)O)cc3)c3ccccc32)c1
InChIKey: YTIUNJGPQJGZNU-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor transfected in HEK293 cells assessed as inhibition of PGE2-induced cAMP production measured for 30 mins by Glosensor cAMP assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 415.45, ALogP 3.72, HBA 5, HBD 2, PSA 93.45, QED 0.48
Compound (SMILES): CC(C)(C)OC(=O)NCCCOc1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)o2)cc1
InChIKey: QENQYSSGIDOCFT-INIZCTEOSA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA5
Assay: Agonist activity at human succinate receptor 1 expressed in human Flp-In-T-REx-293 cells assessed as inhibition of forskolin-induced cAMP production incubated for 30 mins by TR-FRET analysis
Measurement: EC50 = 4265.8 nM (pChEMBL 5.369999885559082)
Descriptors: MW 476.48, ALogP 2.9, HBA 7, HBD 4, PSA 164.4, QED 0.36
Compound (SMILES): CC1(N)CCN(c2cnc3nc(-c4cccc(Cl)c4Cl)ccc3n2)CC1
InChIKey: MCCSBHCNGJMJAW-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of recombinant full length 6His-tagged SHP2 (2 to 527 residues) (unknown origin) expressed in Escherichia coli using DiFMUP as substrate incubated for 15 mins by microplate reader analysis
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 388.3, ALogP 4.32, HBA 5, HBD 1, PSA 67.93, QED 0.71
Compound (SMILES): C=C([C@@H](NC(=O)COCCOCCOCCOCCOc1cc2nccc(Nc3ccc4scnc4c3)c2cc1S(=O)(=O)C(C)(C)C)C(C)(C)C)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1
InChIKey: FQBZPWJIWKVFGY-MLENZQCQSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of RIPK2 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 1058.36
Compound (SMILES): CN(C)CCCOc1ccc(CNc2ccccc2Oc2ccc(C(F)(F)F)cc2)cc1
InChIKey: MBEXOGHCWJHMHM-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2 in human SH-SY5Y cells assessed as inhibition of calcium influx measured for 300 secs in presence of Cav1 blocker, nifedipine by FLIPR assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 444.5, ALogP 6.44, HBA 4, HBD 1, PSA 33.73, QED 0.36
Compound (SMILES): COc1cc2c(C(=O)N3CCCCC3)cn(-c3ccc4occ(C)c4c3)c(=O)c2cc1OC
InChIKey: COBQSIBOWPKNME-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1C0
Assay: Antagonist activity at human LPA5 receptor expressed in RH7777 cells assessed as inhibition of EC80 concentration of hexadecyl LPA-induced calcium mobilization incubated for 15 mins by FLIPR method
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 446.5, ALogP 4.69, HBA 6, HBD 0, PSA 73.91, QED 0.45
Compound (SMILES): CCC(C(=O)O)c1ccc(-c2ccc3ccccc3c2)c(F)c1
InChIKey: WXERKLBBKUOARE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2 transfected in Escherichia coli BL21 (DE3) pLysS competent cells using S-tetralol as substrate assessed as inhibition of NADP+ dependent substrate oxidation incubated for 10 mins by fluorescence microplate reader assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 308.35, ALogP 5.22, HBA 1, HBD 1, PSA 37.3, QED 0.72
Compound (SMILES): COC(=O)C(Cc1ccccc1I)NC(=O)CNCc1ccccc1
InChIKey: SCPZDAKUIALHIW-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOR expressed in HEK cell membranes assessed as inhibition constant incubated for 60 mins by microbeta 2 scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 452.29, ALogP 2.28, HBA 4, HBD 2, PSA 67.43, QED 0.48
Compound (SMILES): CN1CCN(c2ccc(NC(=O)c3ccc(CN4CCN(c5nnc(NC(=O)Cc6ccccc6)s5)CC4)cc3)cc2)CC1
InChIKey: NMQBVIVPBSDVKA-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GLS1 (unknown origin)
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 610.79, ALogP 4.05, HBA 9, HBD 2, PSA 96.94, QED 0.29
Compound (SMILES): Cc1ccc([C@]2(C)NC(c3ccc4[nH]c(=O)n([C@H](C)C(C)(C)C)c4c3)=NC2=O)cn1
InChIKey: HJTQMSRMMOQNRJ-FATZIPQQSA-N
Target: N-acetyllactosaminide beta-1,3-N-acetylglucosaminyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY97
Assay: Inhibition of B3GNT2 (unknown origin) using N-acetyl-lactosamine and UDP-GlcNAc as substrate incubated for 1.5 to 2 hrs by UDP-Glo based analysis
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 405.5, ALogP 3.43, HBA 5, HBD 2, PSA 92.14, QED 0.7
Compound (SMILES): O=C(O)c1ccc(N2CCN(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)c(NC(=O)c2ccc(Br)cc2)c1
InChIKey: VLQNYVJLHKYJQT-UHFFFAOYSA-N
Target: Exportin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14980
Assay: Binding affinity to CRM1 (unknown origin) assessed as inhibition of CRM1 binding to IAF-conjugated NES PKI by measuring dissociation constant in the presence of RanGTP by competitive MST analysis
Measurement: Kd = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 616.36, ALogP 6.76, HBA 4, HBD 2, PSA 72.88, QED 0.31
Compound (SMILES): O=C1C2=C(Nc3[nH]c(=O)[nH]c(=O)c3C2c2ccc(O)cc2)c2ccccc21
InChIKey: KQEKCZLFZFROSZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase RNase-associated RNase H activity using RNA/DNA template-primer as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 359.34, ALogP 1.93, HBA 5, HBD 4, PSA 115.05, QED 0.53
Compound (SMILES): C=CC(=O)Nc1cccc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)oc3ncnc(NC4CCCCC4)c23)c1
InChIKey: IYYRSMYBULKXIZ-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 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 536.68, ALogP 6.18, HBA 7, HBD 2, PSA 86.53, QED 0.27
Compound (SMILES): O=C(c1ccc(Cl)cc1)C(Cc1ccc(Cl)cc1)C(=O)c1cc(F)ccc1F
InChIKey: RBCYSMSVSKTDOG-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 (1 to 118 residues) (unknown origin) assessed as inhibition constant incubated for 1 hr measured by fluorescence polarization assay
Measurement: Ki = 23510 nM (pChEMBL 4.630000114440918)
Descriptors: MW 419.25, ALogP 6.2, HBA 2, HBD 0, PSA 34.14, QED 0.35
Compound (SMILES): CN(C)C(=O)CCN(C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(C)(C)C)c1ccccc1
InChIKey: UGZNXSURHKQFRG-WNCULLNHSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Binding affinity to STAT6 SH2 domain (unknown origin) assessed as inhibition constant by FP assay
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 692.72, ALogP 4.78, HBA 6, HBD 3, PSA 147.56, QED 0.26
Compound (SMILES): COc1cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc(Cl)c1OCc1cccc(C(=O)O)c1
InChIKey: OWLGGBFBABAIKO-CIAFOILYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of recombinant human ACP1 using pNPP as substrate preincubated with compound for 10 mins followed by substrate addition and measured by absorbance based assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 492.92, ALogP 4.72, HBA 5, HBD 2, PSA 105.17, QED 0.35
Compound (SMILES): COC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CCC(=O)N1CCN(C(=O)C2CCN(c3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CC1)C(C)C
InChIKey: SWTPMGHCVYQAAO-QKCPBTDOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal 6xHis-tagged SARS-CoV-2 3CLPro expressed in Escherichia coli BL21(DE3) using Hi-lyte Fluor-488-ESATLQSGLRKAK-(QXL-520)-NH2 as substrate preincubated for 10 mins followed by substrate addition measured for 30 mins by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 994.12, ALogP 0.36, HBA 13, HBD 5, PSA 270.11, QED 0.08
Compound (SMILES): CCOc1ccc(-n2nnc3cnc(Nc4cnn(CC)c4)nc32)cc1
InChIKey: GHSDAEZBBADQNP-UHFFFAOYSA-N
Target: eIF-2-alpha kinase GCN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2K8
Assay: Inhibition of human recombinant GCN2 by P-ATP kinase assay
Measurement: IC50 = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 350.39, ALogP 2.57, HBA 9, HBD 1, PSA 95.57, QED 0.57
Compound (SMILES): O=C(Nc1cnc(-n2nccn2)c(Cl)c1)N1[C@H]2CC[C@@H]1c1ccnc(F)c1C2
InChIKey: QKGMYUQWXKVREZ-XHDPSFHLSA-N
Target: G-protein coupled receptor 65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IYL9
Assay: Antagonist activity at recombinant human GPR65 expressed in human 1321N1 cells assessed as reduction in cAMP level incubated for 30 mins by HTRF assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 399.82, ALogP 3.14, HBA 6, HBD 1, PSA 88.83, QED 0.67
Compound (SMILES): O=C(Nc1cccc2ncn([C@H]3C[C@@H]3c3ccccc3)c(=O)c12)c1cc(Cl)c(O)c(Cl)n1
InChIKey: RGHFQDGUHUZBGU-ACJLOTCBSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 467.31, ALogP 4.78, HBA 6, HBD 2, PSA 97.11, QED 0.42
Compound (SMILES): Cc1nc2c(F)ccc(NC(=O)c3cc(Cl)c(O)c(Cl)c3)c2c(=O)n1Cc1ccccc1C(F)(F)F
InChIKey: GFTZAKCFKZQRBD-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 540.3, ALogP 6.18, HBA 5, HBD 2, PSA 84.22, QED 0.3
Compound (SMILES): Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1-c1nc2c(C(N)=O)cccc2[nH]1
InChIKey: DCYHJVFMNYSPNT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) by Z'-Lyte kinase assay
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 517.6, ALogP 5.13, HBA 8, HBD 3, PSA 130.64, QED 0.28
Compound (SMILES): CN1CCN(CCNC(=O)c2cc(-c3ccc(Br)cc3)nc3c2cnn3-c2ccccc2)CC1
InChIKey: SWOQGNRRDBLUCG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 519.45, ALogP 3.83, HBA 6, HBD 1, PSA 66.29, QED 0.42
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)NC4CCN(C5CCC5)CC4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: IVBZHEINLFUIQJ-CMCWBKRRSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 496.57, ALogP 0.17, HBA 11, HBD 4, PSA 156.58, QED 0.39
Compound (SMILES): O=C(NO)c1ccc(CNC2CCCc3cccnc32)cc1
InChIKey: FBJSIVYYFMWHLD-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 4710 nM (pChEMBL 5.329999923706055)
Descriptors: MW 297.36, ALogP 2.37, HBA 4, HBD 3, PSA 74.25, QED 0.6
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)CF
InChIKey: DFTWUKFUYPTDLA-PMACEKPBSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum trophozite extracts FP-2
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 471.53, ALogP 1.81, HBA 5, HBD 5, PSA 146.4, QED 0.17
Compound (SMILES): C=CC(=O)N1CCC(Oc2n[nH]c3ncc(-c4cn(-c5c(F)ccc(NS(=O)(=O)c6ccccc6)c5F)nn4)cc23)C1
InChIKey: PPILDDFMLSKYDE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYL2
Assay: Inhibition of recombinant ZAK (unknown origin) using ATP as substrate preincubated for 60 mins followed by substrate addition and measured after 40 mins by fluorescence based envision multilabel reader method
Measurement: IC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 592.59, ALogP 3.45, HBA 9, HBD 2, PSA 147.99, QED 0.26
Compound (SMILES): CNC[C@]1(c2ccccc2)Oc2cc(F)c(Cl)c(-c3c(C(N)=O)ccc(OC)c3F)c2[C@@H]1C
InChIKey: SZTDDOZZDHCJIE-CANCMXDXSA-N
Target: YAP1-TEAD4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P46937
Assay: Inhibition of Avi-His-tagged human TEAD4 (217 to 434 residues)/N-biotinylated-N-terminal Cy5-labelled human YAP (60 to 100 residues) incubated for 1 hr by TR FRET assay
Measurement: IC50 < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 472.92, ALogP 5, HBA 4, HBD 2, PSA 73.58, QED 0.53
Compound (SMILES): CC12C(=O)C(C)(C(c3ccccc3)=C1c1ccccc1)C1C(=O)N(CCCCN3CCN(c4ccccn4)CC3)C(=O)C12
InChIKey: DLUWIXMSKRANKF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Agonist activity at Sprague-Dawley rat hippocampal membrane 5-HT1A receptor assessed as stimulation of [35S]GTPgammaS binding measured after 90 mins by scintillation counter analysis
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 574.73, ALogP 4.8, HBA 6, HBD 0, PSA 73.82, QED 0.28
Compound (SMILES): CN(C)CCCOc1ccc(-c2ccc3ncc(N(C)C(=O)N[C@]45C[C@@H]6C[C@@H](C[C@H](C6)C4)C5)nc3c2)cn1
InChIKey: RQEKMOBDMFCRNE-SJHNWKLGSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM (unknown origin) preincubated with compound for 30 mins followed by substrate addition and measured after 2 hrs by HTRF method
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 514.67, ALogP 5.14, HBA 6, HBD 1, PSA 83.48, QED 0.42
Compound (SMILES): Sc1nnc(-c2c[nH]c3ccccc23)n1/N=C/c1cccc(Cl)c1
InChIKey: GMQHCOFGKWUFEP-AWQFTUOYSA-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 = 882 nM (pChEMBL 6.050000190734863)
Descriptors: MW 353.84, ALogP 4.25, HBA 5, HBD 2, PSA 58.86, QED 0.43
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)NCc2ccc(/N=N\c3ccc(C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)cc3)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: AFNITNPBHDMYOA-IIIKPVBKSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human Oxytocin receptor transfected in HEK293 cells incubated for 1 hr by IP-one HTRF assay
Measurement: EC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 1147.35
Compound (SMILES): C#CCNc1cc(C)cc2c(=O)cc(-c3ccc(OCCOCCN(Cc4ccc(C5(C(F)(F)F)N=N5)cc4)Cc4ccc(C5(C(F)(F)F)N=N5)cc4)cc3)oc12
InChIKey: RVRVCSIZOXOSNT-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Negative allosteric modulator activity at P-gp in human LCC6MDR cells overexpressing P-gp assessed as reversal of P-gp mediated PTX resistance by measuring paclitaxel IC50 incubated for 5 days by MTS assay
Measurement: IC50 = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 788.75, ALogP 9.27, HBA 10, HBD 1, PSA 113.38, QED 0.06
Compound (SMILES): CC(=O)N(CC#Cc1ccc(Br)c(C(N)=O)c1)C[C@H]1C[C@@H](n2ccc3c(Cl)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MAGJICSIIMEOCH-DOVSJBTNSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Binding affinity to full-length recombinant human NNMT expressed in Escherichia coli BL21(DE3) cells assessed as inhibition constant preincubated for 30 mins followed by FP probe addition measured after 30 mins by fluorescence polarization competition assay
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 560.84, ALogP 2.13, HBA 7, HBD 3, PSA 134.57, QED 0.32
Compound (SMILES): O=c1[nH]cnc2ccc(NCc3ccccc3)cc12
InChIKey: SZRYIWVFAOVTNE-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 = 30700 nM (pChEMBL 4.510000228881836)
Descriptors: MW 251.29, ALogP 2.54, HBA 3, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): C[C@@]12COCCN1c1nc(-c3cnc4cc[nH]c4c3)ncc1N(C1CCOCC1)C2=O
InChIKey: LUBZEAQQCBWJNI-QFIPXVFZSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BPZ7
Assay: Inhibition of mTORC2 in human PC-3 cells assessed as AKT phosphorylation at S473 residue in incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 420.47, ALogP 2.14, HBA 7, HBD 1, PSA 96.47, QED 0.68
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NNC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H](Cc3c[nH]cn3)NC1=O)C(=O)CCSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(CN)cc1)C(=O)N2
InChIKey: GVTTZTKTKKEACY-YWVZDCFWSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of human ACE2 (18 to 740 residues) using Mca-APK(Dnp) as substrate incubated for 15 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 2155.61
Compound (SMILES): CCOCC1=C/[C@@H]2OC(=O)[C@H](C)[C@@]2(O)[C@@H](OC(C)=O)[C@H]2[C@@]3(CO3)[C@H](OC(C)=O)C[C@H](OC(=O)CC(C)C)[C@]2(C)[C@@H](OC(C)=O)/C=C\1
InChIKey: FEFOIEYXNSNRRO-CXJLPKNDSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to recombinant human Keap1 assessed as equilibrium dissociation constant by SPR analysis
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 650.72, ALogP 2.36, HBA 13, HBD 1, PSA 173.49, QED 0.22
Compound (SMILES): COc1cccc(-c2nc(Cn3ccnc3)ccc2OC(F)F)c1
InChIKey: XOFQFVZFWOTEIP-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 = 513 nM (pChEMBL 6.289999961853027)
Descriptors: MW 331.32, ALogP 3.6, HBA 5, HBD 0, PSA 49.17, QED 0.69
Compound (SMILES): COC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](N)CC(C)C
InChIKey: WJJROQBVMHBPRW-VWYCJHECSA-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 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 272.34, ALogP -0.12, HBA 5, HBD 2, PSA 92.86, QED 0.68
Compound (SMILES): C=C1CN2CCC[C@@]2(COc2nc(N3CCN(C(=O)/C=C/c4cc(CNC)c(C)cn4)C[C@@H]3C)c3cc(Cl)c(-c4nc(N)cc(C)c4C(F)(F)F)c(F)c3n2)C1
InChIKey: RZOZEIDUUSFKOR-VKBFOAESSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of Biotinylated KRAS G13D mutant (unknown origin) incubated for 20 mins in presence of BODIPY-GDP by HTRF assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 794.3, ALogP 6.74, HBA 10, HBD 2, PSA 125.63, QED 0.11
Compound (SMILES): N#Cc1c(-c2ccc(Cl)cc2)nc(N/N=C/c2cccc(Cl)c2)nc1N1CCOCC1
InChIKey: ILIPBBZWUOMRBX-VULFUBBASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 453.33, ALogP 4.6, HBA 7, HBD 1, PSA 86.43, QED 0.45
Compound (SMILES): CSc1ccc(CNC(=O)C2CCN(c3ncnc4nn(-c5ccc(C)c(F)c5)cc34)C2)cc1
InChIKey: GAAVPXCBTWQRMY-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Positive allosteric modulation of C-terminal His6-tagged wild type human NAMPT using NAM and PRPP as substrates measured for 1 hr by NMNAT1-coupled enzyme assay
Measurement: EC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 476.58, ALogP 4.13, HBA 7, HBD 1, PSA 75.94, QED 0.42
Compound (SMILES): CC[P@@](C)(=O)c1nc(N)c2[nH]c(=O)n(Cc3ccc(OCCN(C)C)nc3)c2n1
InChIKey: ROKBLWZACFERAW-GDLZYMKVSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human HEK-Blue hTLR7 cells assessed as activation of NF-kappaB incubated for 20 hrs by SEAP reporter gene based quanti-blue reagent spectrophotometric analysis
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 419.43, ALogP 0.72, HBA 9, HBD 2, PSA 132.02, QED 0.51
Compound (SMILES): COC(=O)C1=C(CN2CCN3C(=O)N(C4CCC(C(=O)O)CC4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
InChIKey: CBLFMEVTZWQBST-RARMSEIXSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG stably expressed in CHO cells by whole-cell voltage-clamp assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 631.13, ALogP 3.52, HBA 9, HBD 2, PSA 127.67, QED 0.45
Compound (SMILES): O=C(c1ccc(Cl)cc1)C(Cc1cccc(C(F)(F)F)c1)C(=O)c1cc(F)ccc1F
InChIKey: NZTSHSCBILISGQ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 (1 to 118 residues) (unknown origin) assessed as inhibition constant incubated for 1 hr measured by fluorescence polarization assay
Measurement: Ki = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 452.81, ALogP 6.56, HBA 2, HBD 0, PSA 34.14, QED 0.24
Compound (SMILES): COc1ccc(-n2nc(NC(=O)NCCc3ccc(S(N)(=O)=O)cc3)nc2-c2ccccc2)cc1OC
InChIKey: KKUXJTUFYBZINZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 152.7 nM (pChEMBL 6.820000171661377)
Descriptors: MW 522.59, ALogP 2.96, HBA 8, HBD 3, PSA 150.46, QED 0.31
Compound (SMILES): CCOc1ccc2cc(-c3ccc4nn(C)cc4c3)c(=O)n(-c3ccc(OC(F)F)cc3)c2c1
InChIKey: PAFXABGPLCJIMF-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant MAT2A (unknown origin) expressed in baculovirus infected Sf9 insect cells using L-methionine as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by Kinase-Glo Luminescent assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 461.47, ALogP 5.54, HBA 6, HBD 0, PSA 58.28, QED 0.33
Compound (SMILES): C[C@H](OP(=O)(O)O)[C@H]1NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCCN2C1=O
InChIKey: NROJTWPWAIGIMH-QVOQUHCCSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin1 (unknown origin) by fluorescence anisotropy binding assay
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 1114.22
Compound (SMILES): Cc1ccc(-c2cc3[nH]cc(C(=O)NCC4CCNCC4)c3cc2-c2ccc(C#N)cc2)cc1
InChIKey: XFWXICLLNWOYQF-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 using fluorometric substrate by HRP based fluorimeter microplate reader assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 448.57, ALogP 5.41, HBA 3, HBD 3, PSA 80.71, QED 0.38
Compound (SMILES): Cc1ccc(CNc2nc(N[C@H]3CCCC[C@H]3N)nc3c2cnn3C)cc1Cl
InChIKey: CEJWUCHTTZFVLC-SJORKVTESA-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 = 998.1 nM (pChEMBL 6)
Descriptors: MW 399.93, ALogP 3.62, HBA 7, HBD 3, PSA 93.68, QED 0.61
Compound (SMILES): CN(C(=O)c1cc(-c2cccc(O)c2)on1)C1CCCC1
InChIKey: SYMGBWOALPARLR-UHFFFAOYSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Inhibition of His-tagged MLLT1 YD domain (unknown origin) assessed as disruption of protein binding to histone peptide using biotinylated histone peptide as substrate by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 286.33, ALogP 3.06, HBA 4, HBD 1, PSA 66.57, QED 0.94
Compound (SMILES): Cc1scnc1COc1cc(Cl)cc(-n2cc(-c3ccc(=O)[nH]c3)c(=O)n(-c3cccnc3)c2=O)c1
InChIKey: JZIJROVMJQZNGP-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease expressed in Escherichia coli using [NH2-C(EDANS)VNSTQSGLRK(DABCYL)M-COOH] FRET peptide as substrate pre-incubated for 20 mins followed by substrate addition enzyme activity measured every 5 mins for 120 mins by fluorescence assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 519.97, ALogP 3.74, HBA 9, HBD 1, PSA 111.87, QED 0.37
Compound (SMILES): C[N+](C)(C)CCOC(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21.[I-]
InChIKey: XWOIZXKUFONRLA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate and measured for 60 secs by Ellman's method
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 383.47, ALogP 2.77, HBA 4, HBD 1, PSA 64.63, QED 0.59
Compound (SMILES): C[C@@H](O)CNc1nccc(-n2c(CC#N)cnc2-c2ccc3c(c2)OCO3)n1
InChIKey: KBMVXTJPDJPUCK-GFCCVEGCSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of human JNK3 incubated for 40 mins in presence of ATP and [gamma33P-ATP] by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.39, ALogP 1.92, HBA 9, HBD 2, PSA 118.11, QED 0.67
Compound (SMILES): COc1ccc(C(N)=O)cc1-c1ccc2c(cnn2C)c1
InChIKey: AWDKRFBJMBENOD-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human VCaP cells expressing GRE-2-TATA-Luc co-expressing firefly luciferase incubated for 24 hrs in presence of DHT by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 281.32, ALogP 2.35, HBA 4, HBD 1, PSA 70.14, QED 0.8
Compound (SMILES): O=C1NC(Nc2cccc(C(F)(F)F)c2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: AMHZZMGEDQCWKL-NSIKDUERSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.37, ALogP 4.25, HBA 5, HBD 2, PSA 66.38, QED 0.65
Compound (SMILES): Cc1ncc(CN2CS[C@H](CCO)[C@@H]2C)c(N)n1
InChIKey: UHDJMGZAZNFDEZ-GZMMTYOYSA-N
Target: Pyruvate dehydrogenase E1 component subunit alpha, somatic form, mitochondrial (SINGLE PROTEIN), Sus scrofa
UniProt: P29804
Assay: Inhibition of porcine PDHc E1-subunit incubated for 30 mins followed by pyruvate addition in presence of thiamine pyrophosphate by microplate reader analysis
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 268.39, ALogP 1.01, HBA 6, HBD 2, PSA 75.27, QED 0.85
Compound (SMILES): O=C(Nc1cncnc1)c1cc(C(F)(F)F)nc(-n2ccnc2)n1
InChIKey: XXMGSHMQWUIKJY-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 using epslon-NAD as substrate and measured for 1 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 335.25, ALogP 1.72, HBA 7, HBD 1, PSA 98.48, QED 0.78
Compound (SMILES): Cc1nc2c(cc1-c1cnn(C)c1)CC[C@@]1(CCN(C(=O)Cc3ccc(F)cc3)C1)N2
InChIKey: OPZFVSWLPKKDNC-DEOSSOPVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at human MC4R in CHO cells measured for 24 hrs
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 419.5, ALogP 3.5, HBA 5, HBD 1, PSA 63.05, QED 0.71
Compound (SMILES): CC(C)(O)CNc1nc(Nc2ccnc(C(F)(F)F)c2)nc(Nc2cccc(C(F)(F)F)n2)n1
InChIKey: HQDFXFHDLLSKRX-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) using alpha-ketoglutarate as substrate incubated for 16 hrs in the presence of NADPH by absorbance based plate reader analysis
Measurement: IC50 = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 488.4, ALogP 4.37, HBA 9, HBD 4, PSA 120.77, QED 0.36
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)Nc4cccnc4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: USKRIRBSNVMSTN-KSVNGYGVSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 436.43, ALogP 0.07, HBA 11, HBD 4, PSA 166.23, QED 0.35
Compound (SMILES): CC1=C(C(=O)OCc2ccccc2)C(c2ccc(Cl)cc2)CC(=O)N1C
InChIKey: LCPKKJDSNXRZST-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in HEK293 cells cotransfected with pCMV tag4b-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 369.85, ALogP 4.3, HBA 3, HBD 0, PSA 46.61, QED 0.75
Compound (SMILES): N[C@@H]1c2c(F)cccc2CC12CCN(c1cnc3c(N4CCCc5ncccc54)n[nH]c3n1)CC2
InChIKey: SHMLQJSBZURHEH-HSZRJFAPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by electrophysiological analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 470.56, ALogP 3.81, HBA 7, HBD 2, PSA 99.85, QED 0.46
Compound (SMILES): O=C(C1CC1)N1CCC[C@H](Nc2nccc(-n3c(-c4ccc5ccccc5c4)nc4ccc(O)cc43)n2)C1
InChIKey: GQWKCVUFYCHSLR-QHCPKHFHSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ATF2 as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 504.59, ALogP 5.15, HBA 7, HBD 2, PSA 96.17, QED 0.34
Compound (SMILES): Cc1cc2n3c(c[nH]c(=O)c13)CN(C(=O)c1ccccc1)c1ccc(CS(C)(=O)=O)cc1-2
InChIKey: CFXIPODWWRVRNW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal 6His-tagged BRD4 BD2 (351 to 457 residues) expressed in Escherichia coli BL21-CodonPlus (DE3) cells using biotinylated H4 peptide as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by AlphaScreen assay
Measurement: IC50 = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 447.52, ALogP 3.31, HBA 5, HBD 1, PSA 91.72, QED 0.52
Compound (SMILES): Cc1[nH]c(C(=O)Nc2nc3c(OC(CO)c4ccccc4)cc(C(=O)O)cc3s2)c(Cl)c1Cl
InChIKey: GLQZURYOVCCOCY-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli full length wildtype GyrB24 (residue 1 to 220) supercoiling in presence of pNO1 plasmid incubated for 30 mins by microplate reader assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 506.37, ALogP 5.3, HBA 6, HBD 4, PSA 124.54, QED 0.27
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc4c(cc3OC)CCN4C(=O)CN3CCN(C(C)C)CC3)nc2N1C1CCCC1
InChIKey: NHKAFPBCWTVDHF-RUZDIDTESA-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 and ATP addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 590.77, ALogP 3.65, HBA 9, HBD 1, PSA 97.38, QED 0.49
Compound (SMILES): COc1cnc2c(c1)[C@@H](N)C1(CCN(c3cnc4nc(Sc5ccnc(N)c5Cl)ccc4n3)CC1)C2
InChIKey: BBHOXURWAZHPOP-JOCHJYFZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of recombinant full length 6His-tagged SHP2 (2 to 527 residues) (unknown origin) expressed in Escherichia coli using DiFMUP as substrate incubated for 15 mins by microplate reader analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 521.05, ALogP 4.05, HBA 10, HBD 2, PSA 128.96, QED 0.41
Compound (SMILES): O=C1c2[nH]nc(-c3cccc4[nH]c(=O)oc34)c2C(c2cc(Oc3ccccc3)ccc2F)N1CC(F)(F)F
InChIKey: VBAPFPXFAOHFHW-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 = 180 nM (pChEMBL 6.75)
Descriptors: MW 524.43, ALogP 5.55, HBA 5, HBD 2, PSA 104.22, QED 0.29
Compound (SMILES): O=C(O)CNC(=O)c1ncc(C2CCN(S(=O)(=O)Cc3ccc(C(F)(F)F)cc3)CC2)cc1O
InChIKey: WPVORGLHQMLTSW-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Binding affinity to full length PHD2 (181 to 426 residues) (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 98.9 nM (pChEMBL 7)
Descriptors: MW 501.48, ALogP 2.33, HBA 6, HBD 3, PSA 136.9, QED 0.53
Compound (SMILES): COc1ccc(NC(=O)[C@@H]2CN(C(=O)c3cnccc3OC)CCN2c2ccc(Cl)c(Cl)c2)cc1
InChIKey: SJRKRDWOKNXULK-QFIPXVFZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 MPro using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate preincubated for 10 mins followed by substrate addition measured for 10 mins by FRET assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 515.4, ALogP 4.38, HBA 6, HBD 1, PSA 84, QED 0.53
Compound (SMILES): c1ccc(CCCN2CCC3(CCN(CCCc4ccccc4)C3)C2)cc1
InChIKey: VGPBWUBMUXBDNK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]-(+)-pentazocine from rat liver homogenate S1R incubated for 120 mins by liquid scintillation counting method
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 362.56, ALogP 4.65, HBA 2, HBD 0, PSA 6.48, QED 0.67
Compound (SMILES): CC[N+](C)(C)CCOc1ccc2c(c1)CN(C(=O)c1ccc(O)c(Sc3ccc(C)c(C)c3)c1)C2.O=C([O-])C(F)(F)F
InChIKey: SGSNBZYGEZILRK-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity HSP90alpha (unknown origin) incubated for 24 hrs by fluorescence polarization assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 491.68, ALogP 5.79, HBA 4, HBD 1, PSA 49.77, QED 0.41
Compound (SMILES): Cc1nnc2n1-c1ccccc1C(c1ccccc1)=N[C@H]2CC(=O)NCc1ccc(C(=O)NO)cc1
InChIKey: ZVOYSHXLFJIUOC-QFIPXVFZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full-length recombinant human HDAC1 (1 to 482 residues) expressed in baculovirus infected insect cells using Ac-Leu-Gly-Lys(Tfa)-AMC as substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 480.53, ALogP 3.29, HBA 7, HBD 3, PSA 121.5, QED 0.29
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccc3c(c2O)C=CC(C)(C)O3)ccc1OCCCN1CCC(C)CC1
InChIKey: SLQQVRMXDLRAGA-RMKNXTFCSA-N
Target: Hypoxia-inducible factor 1-alpha inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWT6
Assay: Inhibition of HIF-1 alpha transcriptional activity in human U-251 cells incubated for 24 hrs under hypoxia condition by luciferse reporter assay
Measurement: IC50 = 3780 nM (pChEMBL 5.420000076293945)
Descriptors: MW 491.63, ALogP 5.98, HBA 6, HBD 1, PSA 68.23, QED 0.26
Compound (SMILES): CN1C(=O)c2cccc3c2C1=Cc1cccnc1N3Cc1cccc(C(=O)Nc2cnn(C)c2)c1
InChIKey: MVVJWKJEBQFWEI-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 = 531 nM (pChEMBL 6.28000020980835)
Descriptors: MW 462.51, ALogP 4.3, HBA 6, HBD 1, PSA 83.36, QED 0.49