lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(O)c1ccc(Cl)c2nc3n(c12)CCCN3c1ccc(Cl)cc1Cl
InChIKey: URSHFLNICHUEIW-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of ovine [125-I]-CRF from human CRF1 receptor expressed in CHO cell membranes after 1.5 hrs by liquid scintillation counting method
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 411.72, ALogP 5.75, HBA 5, HBD 1, PSA 44.53, QED 0.56
Compound (SMILES): O=C(Nc1ccc2[nH]ncc2c1)c1cccc(NC(=O)c2cccc(Cl)n2)c1
InChIKey: NGXYZJPPAMIZMR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Mus musculus
UniProt: P28028
Assay: Inhibition of mouse full length GST-tagged BRAF V600E mutant using recombinant human full length N-terminal His-tagged MEK1 as substrate preincubated for 1 hr followed by substrate addition measured after 25 mins by Nu-page gel-based phosphor screen analysis
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 391.82, ALogP 4.12, HBA 4, HBD 3, PSA 99.77, QED 0.46
Compound (SMILES): O=C1/C(=C\c2cccc(Cl)c2)C(C(F)(F)F)=NN1c1ccccc1
InChIKey: JCNUYVDGXKZWHG-UVTDQMKNSA-N
Target: LgtC (SINGLE PROTEIN), Neisseria meningitidis
UniProt: Q93EK7
Assay: Inhibition of recombinant Neisseria meningitidis glycosyltransferase LgtC using UDP-Gal/lactose as substrate preincubated for 20 mins with UDP-Gal followed by lactose addition measured after 20 mins in presence of MnCl2 by malachite green dye based colorimetric assay
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 350.73, ALogP 4.69, HBA 2, HBD 0, PSA 32.67, QED 0.72
Compound (SMILES): CC(C)O[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccc(F)cc4)c3c2)CCN(CC(=O)N2CCN(c3ccc(-c4ncccn4)cc3)CC2)C1
InChIKey: LKTUHSWRBNFTLF-QNGWXLTQSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin)
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 662.77, ALogP 4.98, HBA 8, HBD 2, PSA 119.58, QED 0.23
Compound (SMILES): Cc1cccc(C)c1C(=O)NC(c1ccccc1)C12CCC(CC1)CN2
InChIKey: TVCOLAZYNJSXBP-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of recombinant human GlyT1 expressed in CHO cells assessed as reduction in [3H]glycine uptake pretreated for 15 mins followed by [3H]glycine addition measured after 2 hrs by Topcount method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 348.49, ALogP 4.31, HBA 2, HBD 2, PSA 41.13, QED 0.86
Compound (SMILES): CC(C)(C)c1ccccc1NC(=O)C(=O)NCCC(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIKey: RKXMFDKERFXSOQ-KRWDZBQOSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of Anti-Fas antibody-induced caspase-3 activity in human Jurkat E6-1 cells using Ac-DEVD-AMC substrate by fluorescence based assay
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 569.51, ALogP 2.59, HBA 6, HBD 4, PSA 150.9, QED 0.18
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CO)C(C)(C)C)cc1
InChIKey: OFCMFZVSIVJIET-LVCYWYKZSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Displacement of FAM-labeled HIF-1alpha peptide from VBC (unknown origin) by fluorescence polarization assay
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 488.61, ALogP 1.22, HBA 7, HBD 4, PSA 131.86, QED 0.46
Compound (SMILES): Cc1c(Sc2ccc(OC(F)(F)F)cc2)n(C)c2nc(N)nc(N)c12
InChIKey: WYEYSYWLOCOUSM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis jirovecii
UniProt: Q9UUP5
Assay: Inhibition of Pneumocystis jirovecii recombinant DHFR expressed in Escherichia coli Rosetta Gami B (DE3) competent cells using DHFA as substrate and NADPH
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 369.37, ALogP 3.49, HBA 7, HBD 2, PSA 91.98, QED 0.73
Compound (SMILES): O=C(O)c1cc(-c2ccc(Oc3ccccc3)cc2)cc(-c2cccc(Br)c2)n1
InChIKey: YAAHHSJUPLEKIZ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of TAMRA-Bak peptide from His6-MBP-tagged recombinant human MCl-1 (172 to 327 residues) expressed in HMS174 (DE3) cells by fluorescence polarization assay
Measurement: Ki = 8470 nM (pChEMBL 5.070000171661377)
Descriptors: MW 446.3, ALogP 6.67, HBA 3, HBD 1, PSA 59.42, QED 0.37
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc3ncn(-c4ccc(F)cc4)c3n2)c(OC)cc1N(C)CCN(C)C
InChIKey: INXYUCPKPPDNFK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system using FAM-labelled peptide as substrate pretreated for 10 mins followed by substrate addition measured after 1 hr by mobility shift assay
Measurement: IC50 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 504.57, ALogP 3.83, HBA 9, HBD 2, PSA 100.44, QED 0.31
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(CN(CCN(C)C)C(=O)CCC(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: JGTZDVLJHKIWCM-JGHBEAQXSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04585
Assay: Binding affinity to CA-SP1 P373S mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation by measuring virus yields after 4 to 5 days in presence of 10% FBS/15 mg/ml HSA by luciferase reporter gene assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 715.03, ALogP 9.29, HBA 4, HBD 2, PSA 98.15, QED 0.22
Compound (SMILES): COc1cc(CNC(=O)COC(=O)CC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)ccc1O
InChIKey: RHESPEAOTLRLIY-PGXWDBRMSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at TRPV1 (unknown origin) expressed in human SH-SY5Y cells assessed as increase in calcium influx after 25 mins by Fluo-4 NW dye-based fluorescence assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 593.85, ALogP 9.21, HBA 5, HBD 2, PSA 84.86, QED 0.09
Compound (SMILES): O/N=C(\Cc1ccccc1)c1nc2ccccc2o1
InChIKey: YUEBCWFFLBAFJX-GHRIWEEISA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of Xanthine oxidase (unknown origin) using xanthine as substrate preincubated for 1 to 5 mins followed by substrate addition
Measurement: IC50 = 39100 nM (pChEMBL 4.409999847412109)
Descriptors: MW 252.27, ALogP 3.25, HBA 4, HBD 1, PSA 58.62, QED 0.44
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(C3CC3)c(Cc3ccc4c(c3)CC4)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: RDPDCLWTCNJXKN-SJSRKZJXSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human small intestinal SGLT1 expressed in CHOK1 cells assessed as decrease in [14C]-AMG uptake preincubated for 10 mins followed by [14C]-AMG addition and measured after 2 hrs by TopCount method
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 396.48, ALogP 1.77, HBA 5, HBD 4, PSA 90.15, QED 0.62
Compound (SMILES): Clc1ncc(-c2nnco2)c(Nc2ccccc2)n1
InChIKey: MBQXAWOAMIJTMJ-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human N-terminal His6-tagged Pin1 PPIase activity expressed in Escherichia coli BL21 using Suc-Ala-Glu-cis-Pro-Phe-4-nitroanilide as substrate preincubated for 10 mins followed by substrate addition monitored for 90 secs by protease enzyme coupled based spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 273.68, ALogP 2.92, HBA 6, HBD 1, PSA 76.73, QED 0.74
Compound (SMILES): Cc1ccc2oc(/C(Cc3ccc(F)cc3)=N/O)nc2c1
InChIKey: NCGJNSAWMBTTKV-XMHGGMMESA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of Xanthine oxidase (unknown origin) using xanthine as substrate preincubated for 1 to 5 mins followed by substrate addition
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 284.29, ALogP 3.7, HBA 4, HBD 1, PSA 58.62, QED 0.45
Compound (SMILES): Nc1nc(N)c2nc(CCC(=O)CCc3ccccc3)ccc2n1
InChIKey: QEUXLXCQSINQMT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant human DHFR using dihydrofolate as substrate after 15 mins in presence of NADPH
Measurement: IC50 = 7930 nM (pChEMBL 5.099999904632568)
Descriptors: MW 321.38, ALogP 2.32, HBA 6, HBD 2, PSA 107.78, QED 0.72
Compound (SMILES): Cn1cc(-c2nn(Cc3ccc(C(=O)NC4CCCCC4)cc3)c(=O)c3ccccc23)cn1
InChIKey: DVROHIHHTSFVPB-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin) using kemptide as substrate after 30 mins by kinase-Glo luminescence method
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 441.54, ALogP 3.91, HBA 6, HBD 1, PSA 81.81, QED 0.51
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(C#CCSc3ccccc3)c3c(N)ncnc32)C1
InChIKey: TUQUQCFTBHKDCP-MRXNPFEDSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length human N-terminal GST-tagged BTK (2 to 659 residues) expressed in baculovirus expression system using biotinylated substrate after 50 mins by HTRF assay
Measurement: IC50 = 10.95 nM (pChEMBL 7.960000038146973)
Descriptors: MW 418.53, ALogP 2.9, HBA 7, HBD 1, PSA 89.93, QED 0.4
Compound (SMILES): COc1cc2ccc(C#N)cc2cc1[C@@H](c1ccnc(OC)c1OC)[C@@](O)(CCN(C)C)c1cccc2c1OCC2
InChIKey: MPKOAVPRMNLIOO-CYTLCNBWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes after 20 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 553.66, ALogP 5.04, HBA 8, HBD 1, PSA 97.07, QED 0.29
Compound (SMILES): CCCC(CCC)(c1ccc(O)c(C)c1)c1cc(C)cs1
InChIKey: FFJUQUNCNTYEEQ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of Fluormone ES2 from full length recombinant human untagged ERalpha expressed in Sf insect cells by fluorescence polarization assay
Measurement: IC50 = 1129 nM (pChEMBL 5.949999809265137)
Descriptors: MW 302.48, ALogP 5.96, HBA 2, HBD 1, PSA 20.23, QED 0.7
Compound (SMILES): CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(NCC3(F)CCOCC3)c(S(C)(=N)=O)c2)cc1
InChIKey: JNAZOKSYVYKRHZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgamma (unknown origin) expressed in human HeLa-derived HG5LN cells transfected with the GAL4 DNA-binding domain fused to the ROR gamma ligand-binding domain assessed as inhibition of transcriptional activity after 18 hrs by luminescence-based luciferase reporter gene assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 525.71, ALogP 5.07, HBA 6, HBD 2, PSA 99.56, QED 0.45
Compound (SMILES): CC(=O)Nc1ccccc1-c1nccc2c1[nH]c1ccccc12
InChIKey: AYMVUXSOGLKXPZ-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Displacement of ARTK(Bio)QTARK(Aoa-RADP)S from His6-tagged PARP14 MD2 (A994 to N1191 residues) (unknown origin) expressed in bacterial expression system after 30 mins by AlphaScreen assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 301.35, ALogP 4.34, HBA 2, HBD 2, PSA 57.78, QED 0.58
Compound (SMILES): Cc1cn([C@H]2C[C@H](C3(c4ccc(NC(=O)CCCCC(=O)NO)cc4)SCCCS3)[C@@H](CO[Si](C)(C)C(C)(C)C)O2)c(=O)[nH]c1=O
InChIKey: KJTGZLBZRSTGCL-BXTSTYNKSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2V5
Assay: Inhibition of recombinant mouse HDAC6 expressed in HEK293T cells co-expressing mouse HDA2 using Ac-KGLGK(Ac)-MCA as substrate after 30 mins in presence of DTT by fluorescence assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 692.98
Compound (SMILES): Cc1ccc(C(=O)O)c(N/C=C/C(=O)c2ccc(NC(=S)Nc3ccc(S(=O)(=O)Nc4ccccn4)cc3)cc2)c1
InChIKey: VZAUPYQXLRPLLP-BMRADRMJSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR-2 after 2.5 hrs by ELISA
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 587.68, ALogP 5.51, HBA 7, HBD 5, PSA 149.52, QED 0.09
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc3cnn(-c4cncc(C#N)n4)c3c2)c1
InChIKey: CHKHBCJTHHYJSV-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of recombinant human full length N-terminal His6-tagged CK2alpha expressed in Sf21 insect cells using CK2tide as substrate treated for 20 mins measured after 90 mins in presence of MgCl2 by caliper mobility shift assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 354.37, ALogP 3.31, HBA 6, HBD 1, PSA 96.49, QED 0.61
Compound (SMILES): O=C(Nc1ccc2[nH]ncc2c1)c1cccc(NC(=O)c2ccc(Br)cn2)c1
InChIKey: QHHOHRDMCLXPJS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Mus musculus
UniProt: P28028
Assay: Inhibition of mouse full length GST-tagged BRAF V600E mutant using recombinant human full length N-terminal His-tagged MEK1 as substrate preincubated for 1 hr followed by substrate addition measured after 25 mins by Nu-page gel-based phosphor screen analysis
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 436.27, ALogP 4.23, HBA 4, HBD 3, PSA 99.77, QED 0.45
Compound (SMILES): COc1cc2ccc(Br)cc2cc1[C@@H](c1ccnc(OC)c1OC)[C@@](O)(CCN(C)C)c1cccc2occc12
InChIKey: WSPCBGVUBNNPHE-QLWXXVCSSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 605.53, ALogP 6.74, HBA 7, HBD 1, PSA 77.19, QED 0.19
Compound (SMILES): Cc1cccc(S(=O)(=O)N2CC[C@@H](N(C)c3ncnc4[nH]ccc34)C2)c1
InChIKey: RHVSKCYLQZJCFF-CQSZACIVSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 (866-end residues) in presence of ATP
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 371.47, ALogP 2.17, HBA 5, HBD 1, PSA 82.19, QED 0.76
Compound (SMILES): Cc1cccc(C)c1C(=O)NC(c1ccncc1)C12CCC(CC1)N2
InChIKey: JMDLHIYLVZZIMY-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of recombinant human GlyT1 expressed in CHO cells assessed as reduction in [3H]glycine uptake pretreated for 15 mins followed by [3H]glycine addition measured after 2 hrs by Topcount method
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 335.45, ALogP 3.45, HBA 3, HBD 2, PSA 54.02, QED 0.9
Compound (SMILES): N#Cc1cccc(CC(=O)Nc2ccccc2-c2cccc3c2[nH]c2ccccc23)c1
InChIKey: NISLQAWWITYWCY-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Displacement of ARTK(Bio)QTARK(Aoa-RADP)S from His6-tagged PARP14 MD2 (A994 to N1191 residues) (unknown origin) expressed in bacterial expression system after 30 mins by AlphaScreen assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 401.47, ALogP 6.04, HBA 2, HBD 2, PSA 68.68, QED 0.39
Compound (SMILES): N#CCNC(=O)c1ccc2c([N+](=O)[O-])cc([N+](=O)[O-])c(O)c2n1
InChIKey: NLZPWUYWJQDKBN-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Mixed inhibition of recombinant human cathepsin B exopeptidase activity assessed as inhibitory constant for enzyme-substrate-inhibitor complex using Abz-Gly-Ile-Val-Arg-Ala-Lys(Dnp)-OH as substrate in presence of pH 5 acetate buffer by fluorescence assay
Measurement: Ki = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 317.22, ALogP 1.01, HBA 8, HBD 2, PSA 172.29, QED 0.48
Compound (SMILES): N#Cc1ccc(CS(=O)(=O)Nc2ccccc2-c2cccc3c2[nH]c2ccccc23)cc1
InChIKey: XFSIIPQOTAZBJJ-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Displacement of ARTK(Bio)QTARK(Aoa-RADP)S from His6-tagged PARP14 MD2 (A994 to N1191 residues) (unknown origin) expressed in bacterial expression system after 30 mins by AlphaScreen assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 437.52, ALogP 5.8, HBA 3, HBD 2, PSA 85.75, QED 0.36
Compound (SMILES): CCC(C)(C)c1ccc(OCCCCN2CCCCCC2)cc1.O=C(O)C(=O)O
InChIKey: DRMPZPQYRSXSGG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-Methylhistamine from recombinant human histamine H3 receptor expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 317.52, ALogP 5.41, HBA 2, HBD 0, PSA 12.47, QED 0.59
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CC(C)CC(=O)Nc3ccc(F)cc3)ccc21
InChIKey: JRDKQUXZRJEECP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat (unknown origin) expressed in human Jurkat cells assessed as inhibition of transcriptional activity after overnight incubation by human IL-17 ROR response element driven-bright-glo luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 431.51, ALogP 5.95, HBA 3, HBD 2, PSA 63.13, QED 0.38
Compound (SMILES): O=C(NO)c1ccc(CNC(=O)c2cc(-c3ccc(F)cc3)[nH]n2)cc1
InChIKey: PANMZVOPZWWAGR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant human C-terminal FLAG/His-tagged HDAC1 expressed in baculovirus infected sf9 cells using Boc-Lys-(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 354.34, ALogP 2.26, HBA 4, HBD 4, PSA 107.11, QED 0.42
Compound (SMILES): CCc1cnn(-c2cc(C(=O)O)ccn2)c1OCc1ccc(F)cc1
InChIKey: QZXMTFZQLZHLTN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 341.34, ALogP 3.25, HBA 5, HBD 1, PSA 77.24, QED 0.74
Compound (SMILES): O=[N+]([O-])c1cnc(Cl)nc1NCCc1ccccc1
InChIKey: GQTIKRQUQHDAQQ-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human N-terminal His6-tagged Pin1 PPIase activity expressed in Escherichia coli BL21 using Suc-Ala-Glu-cis-Pro-Phe-4-nitroanilide as substrate preincubated for 10 mins followed by substrate addition monitored for 90 secs by protease enzyme coupled based spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 278.7, ALogP 2.69, HBA 5, HBD 1, PSA 80.95, QED 0.52
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(CC(=O)N3Cc4ccc(C)cc4C3)c2)NC(=O)N1
InChIKey: DFVNXKBWZZASCC-UHFFFAOYSA-N
Target: Rhodopsin kinase GRK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15835
Assay: Inhibition of GRK1 (unknown origin) preincubated for 10 mins followed by peptide substrate and ATP addition measured after 1 hr by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 538.58, ALogP 4.36, HBA 4, HBD 4, PSA 119.22, QED 0.3
Compound (SMILES): Cn1ccc(-c2ccc(Cn3cc(C(=O)N[C@H]4CCOC[C@@H]4O)c4nc(C=O)ccc43)cc2)n1
InChIKey: DDBKSOHIOCICEJ-GMAHTHKFSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic M1 receptor expressed in CHO cells assessed as increase in ACh-induced intracellular calcium level preincubated for 10 mins followed by ACh addition measured every 2 secs for 80 secs by Fluo-4 dye-based FLIPR assay
Measurement: EC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 459.51, ALogP 2.18, HBA 8, HBD 2, PSA 111.27, QED 0.43
Compound (SMILES): Clc1ccc(C2CCNCC23COC3)cc1Cl
InChIKey: HZJCTPKBQPYEHA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity to human DAT
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 272.18, ALogP 3.09, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): Cc1c(-c2cc(Cl)cc(Cl)c2)nn(C(C)c2ccc(C(=O)NCCC(=O)O)cc2)c1-c1cccc(-c2ccccc2)c1
InChIKey: FKJPDOUATJOANE-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human glucagon receptor expressed in HEK293T cells assessed as inhibition of glucagon-induced cAMP accumulation after 30 mins by HTRF assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 598.53, ALogP 8.31, HBA 4, HBD 2, PSA 84.22, QED 0.18
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(C(NC(C)(C)C)c3ccccn3)ns2)n1
InChIKey: QTTGVGLTCILDCA-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using Tamra-PKAtide as substrate by fluorescence polarization assay
Measurement: IC50 <= 13 nM (pChEMBL 7.886000156402588)
Descriptors: MW 459.58, ALogP 4.5, HBA 9, HBD 3, PSA 108.71, QED 0.34
Compound (SMILES): CC(=O)N[C@@H](C)/C=C/c1ccc(Oc2ccc3nc(C)sc3c2Cl)nc1
InChIKey: QJEJYSYCZFORKT-ZWNMCFTASA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 387.89, ALogP 4.98, HBA 5, HBD 1, PSA 64.11, QED 0.67
Compound (SMILES): Fc1ccccc1-c1nc2ccn(Cc3cn(-c4ccccc4F)nn3)cc-2n1
InChIKey: GKKLSICPJKMXFW-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of Hepatitis C virus genotype 1b NS5B RNA-dependent-RNA polymerase assessed as reduction in viral replication after 72 hrs by indirect immunofluorescence assay
Measurement: EC50 = 52.34 nM (pChEMBL 7.28000020980835)
Descriptors: MW 388.38, ALogP 3.96, HBA 6, HBD 0, PSA 61.42, QED 0.47
Compound (SMILES): CCCCCN1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(C(F)(F)F)c2)CC1
InChIKey: UCIVXHAANNWIQG-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Binding affinity biotinylated human GST-tagged DCN1 assessed as inhibition of protein interaction with AlexaFluor 488-tagged and N-terminally acetylated human UBE2M (1 to 12 residues) after 1 hr by TR-FRET assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 447.55, ALogP 6.39, HBA 2, HBD 1, PSA 35.58, QED 0.48
Compound (SMILES): FC(F)(F)c1ccccc1CN1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: SEVPKSAEAOQDRJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 expressed in CHOK1 cell membranes
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 583.45, ALogP 7.13, HBA 6, HBD 0, PSA 50.08, QED 0.22
Compound (SMILES): Oc1n[nH]c2cc(F)ccc12
InChIKey: KBPHAHZMJXVUPU-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human DAAO using D-KYN as substrate preincubated for 20 mins followed by substrate addition measured after 30 mins by FP-6300-based fluorescence spectrometry
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 152.13, ALogP 1.41, HBA 2, HBD 2, PSA 48.91, QED 0.6
Compound (SMILES): Oc1n[nH]c2c(Cl)cccc12
InChIKey: RTXHRBDLTUNMCT-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human DAAO using D-KYN as substrate preincubated for 20 mins followed by substrate addition measured after 30 mins by FP-6300-based fluorescence spectrometry
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 168.58, ALogP 1.92, HBA 2, HBD 2, PSA 48.91, QED 0.63
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CNC(=O)c2cc(O)c3ccccc3n2)CC1
InChIKey: BTYKYRUKSMMQLT-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]2MeSADP from P2Y12 receptor in human platelets after 60 mins by TopCount scintillation counting method
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 386.41, ALogP 0.97, HBA 6, HBD 2, PSA 112.07, QED 0.81
Compound (SMILES): CC(C)OC(=O)N1CCC2(CC1)CC(CCCOc1ccc(S(C)(=O)=O)cc1)C2
InChIKey: XRHZAGCRBPJATQ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in Flp-In-T-Rex-HEK293 cells assessed as increase in intracellular cAMP level after 30 mins by HTRF assay
Measurement: EC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 423.58, ALogP 4.29, HBA 5, HBD 0, PSA 72.91, QED 0.61
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CNC(=O)c2cc(OC)c3ccccc3n2)[C@H](C)C1
InChIKey: VKUNSBGDLYJYJV-CQSZACIVSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]2MeSADP from P2Y12 receptor in human platelets after 60 mins by TopCount scintillation counting method
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 414.46, ALogP 1.66, HBA 6, HBD 1, PSA 101.07, QED 0.8
Compound (SMILES): O=C(O)c1cc(-c2ccc(Br)cc2)cc(-c2ccc(OCc3ccccc3)cc2)n1
InChIKey: XQTNVLICJURIFW-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of TAMRA-Bak peptide from His6-MBP-tagged recombinant human MCl-1 (172 to 327 residues) expressed in HMS174 (DE3) cells by fluorescence polarization assay
Measurement: Ki = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 460.33, ALogP 6.46, HBA 3, HBD 1, PSA 59.42, QED 0.36
Compound (SMILES): COc1ncc(-c2cc3c(C)nc(N)nc3s2)cc1NS(C)(=O)=O
InChIKey: QGAOXAMNRDEXDY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human N-terminal GST-tagged PI3Kalpha expressed in baculovirus expression system using PIP2 as substrate measured after 1 hr by Kinase-GLo luminescence assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 365.44, ALogP 2.02, HBA 8, HBD 2, PSA 120.09, QED 0.73
Compound (SMILES): CC(C)S(=O)(=O)N1CC[C@@H](N(C)c2ncnc3[nH]ccc23)C1
InChIKey: MNQSOOKWQBQJNY-LLVKDONJSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (808-end residues) in presence of ATP
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 323.42, ALogP 1.21, HBA 5, HBD 1, PSA 82.19, QED 0.91
Compound (SMILES): C#Cc1cc(C(=O)OC)cc(-c2ncco2)c1
InChIKey: LGQIYRIWZLHAPY-UHFFFAOYSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in CHO cells assessed as potentiation of EC20 glycine-induced ion flux by HT assay
Measurement: EC50 = 10232.93 nM (pChEMBL 4.989999771118164)
Descriptors: MW 227.22, ALogP 2.11, HBA 4, HBD 0, PSA 52.33, QED 0.58
Compound (SMILES): O=C(N[C@H]1CCCC[C@@H]1O)c1cn(Cc2ccc([N+]3([O-])C=CC=N3)cc2)c2cccnc12
InChIKey: CNXZHDYLGXXFAH-YJMVJEHNSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic M1 receptor expressed in CHO cells assessed as increase in ACh-induced intracellular calcium level preincubated for 10 mins followed by ACh addition measured every 2 secs for 80 secs by Fluo-4 dye-based FLIPR assay
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 431.5, ALogP 3.44, HBA 6, HBD 2, PSA 102.57, QED 0.48
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4nc([S+]([O-])c5ccccc5)n(C5CCCC5)c4n3)cc2)CC1
InChIKey: QWFNKFQGVFUCAN-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P21860
Assay: Inhibition of EGFR L858R mutant (unknown origin) using poly (Glu, Tyr) as substrate after 40 mins by kinase-glo plus luminescence assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 501.66, ALogP 4.6, HBA 8, HBD 1, PSA 85.17, QED 0.39
Compound (SMILES): COc1ccc(Cl)cc1C[C@@H]1CN/C(=N\N(C)C)CN(CC(=O)Nc2cccc(C(=O)N(C)C)c2)C1=O
InChIKey: UQWCAJUWGCDEKA-LJQANCHMSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of recombinant human KLK7 using MOCAc-Arg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 529.04, ALogP 2.15, HBA 6, HBD 2, PSA 106.58, QED 0.51
Compound (SMILES): CCN(CC)CCNC(=O)/C=C/c1ccc(C2=C(c3ccc(O)cc3)CCOc3cc(F)ccc32)cc1
InChIKey: OGKFONZASSEJOZ-FRKPEAEDSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescein-labeled estradiol (fluoromone) from human recombinant full-length estrogen receptor alpha after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 1023 nM (pChEMBL 5.989999771118164)
Descriptors: MW 500.61, ALogP 5.74, HBA 4, HBD 2, PSA 61.8, QED 0.37
Compound (SMILES): NC(=O)c1cccc2c1NC(N1Cc3[nH]nc(C(F)(F)F)c3C1)=NC2NCc1c(F)cccc1C(F)(F)F
InChIKey: XTMUXCGKNAJSQY-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of recombinant human CD38 extracellular domain expressed in Pichia pastoris using NAD as substrate pretreated for 30 mins followed by substrate addition measured after 15 to 45 mins
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 541.43, ALogP 4.27, HBA 6, HBD 4, PSA 111.43, QED 0.37
Compound (SMILES): COc1ccc(C)cc1NC(=O)OC1CC23CCCCC2(C1)CN(Cc1ccccc1)CC3
InChIKey: RNTGBENVKINZAM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain cortex membranes measured after 120 mins by scintillation counting method
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 448.61, ALogP 6.17, HBA 4, HBD 1, PSA 50.8, QED 0.59
Compound (SMILES): O=[N+]([O-])c1cnc(Cl)nc1Oc1cccc2ocnc12
InChIKey: HXESVBAOUSEQFX-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human N-terminal His6-tagged Pin1 PPIase activity expressed in Escherichia coli BL21 using Suc-Ala-Glu-cis-Pro-Phe-4-nitroanilide as substrate preincubated for 10 mins followed by substrate addition monitored for 90 secs by protease enzyme coupled based spectrophotometric analysis
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 292.64, ALogP 2.97, HBA 7, HBD 0, PSA 104.18, QED 0.41
Compound (SMILES): CCOc1c2c(c(OCC)c3cc(C)ccc13)C(=O)N(c1ccc(CC(=O)O)cc1)C2=O
InChIKey: WKHDDOSPHNUEMZ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Partial agonist activity at human EP4 receptor expressed in HEK293-AEQ17 cells assessed as cAMP accumulation by aequorin luminescence assay
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 433.46, ALogP 4.37, HBA 5, HBD 1, PSA 93.14, QED 0.56
Compound (SMILES): Cc1c(Br)c(Br)c2c3c1nc(N1CCNCC1)n3CCC2
InChIKey: FSBMCTDYWXIBLM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) by HTRF assay
Measurement: IC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 414.14, ALogP 3.23, HBA 4, HBD 1, PSA 33.09, QED 0.78
Compound (SMILES): O=C(Cc1cccc(F)c1)Nc1ccccc1-c1cccc2c1[nH]c1ccccc12
InChIKey: OVEIMCHBZOSNIF-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Displacement of ARTK(Bio)QTARK(Aoa-RADP)S from His6-tagged PARP14 MD2 (A994 to N1191 residues) (unknown origin) expressed in bacterial expression system after 30 mins by AlphaScreen assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 394.45, ALogP 6.31, HBA 1, HBD 2, PSA 44.89, QED 0.37
Compound (SMILES): O=C1C=CC(=O)N1c1ccc(OC(F)(F)C(F)F)c(N2C(=O)C=CC2=O)c1
InChIKey: JWJGWVIXQPIAAG-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Coxsackievirus B3 (strain Nancy)
UniProt: P03313
Assay: Inhibition of human coxsackievirus B3 protease 3C expressed in Escherichia coli (BL21) using fluorogenic-Dabcyl-KEALFQGPPQFE-Edans as substrate after 1 hr by FRET assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 384.24, ALogP 1.78, HBA 5, HBD 0, PSA 83.99, QED 0.57
Compound (SMILES): CC(=O)O.N=C(N)c1ccc(-c2ccc(-c3ccccc3)s2)cc1
InChIKey: RHHBQRWNJKCMKX-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of recombinant human NQO2 assessed as change in rate of decolouration of DCPIP measured over 1 min by spectrophotometric method
Measurement: IC50 = 773 nM (pChEMBL 6.110000133514404)
Descriptors: MW 278.38, ALogP 4.37, HBA 2, HBD 2, PSA 49.87, QED 0.54
Compound (SMILES): CC(=O)N[C@@H](C)/C=C/c1cnc(Oc2ccc(OCC3CC3)cc2Cl)n1C
InChIKey: RWGBBHARSNCBAC-LVDDQXARSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 389.88, ALogP 4.19, HBA 5, HBD 1, PSA 65.38, QED 0.73
Compound (SMILES): N#Cc1cc(F)cc2c3c(n(Cc4ccc(C(F)(F)F)cc4)c12)C(CC(=O)O)CCC3
InChIKey: BYTFRALFAWUJMB-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2 (unknown origin)
Measurement: IC50 = 422 nM (pChEMBL 6.380000114440918)
Descriptors: MW 430.4, ALogP 5.61, HBA 3, HBD 1, PSA 66.02, QED 0.55
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(Cc3ncccc3F)ns2)n1
InChIKey: UAQTUQYDPGTLDS-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using Tamra-PKAtide as substrate by fluorescence polarization assay
Measurement: IC50 < 13 nM (pChEMBL 7.886000156402588)
Descriptors: MW 406.45, ALogP 3.75, HBA 8, HBD 2, PSA 96.68, QED 0.46
Compound (SMILES): CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC(=O)O)cc1C)C2
InChIKey: CBGFCMASFKTGNO-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Partial agonist activity at human EP4 receptor expressed in HEK293-AEQ17 cells assessed as cAMP accumulation by aequorin luminescence assay
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 419.48, ALogP 4.73, HBA 4, HBD 1, PSA 76.07, QED 0.6
Compound (SMILES): CCN1C(=O)C(C)Oc2cc(NC(=O)CC(C)CC(=O)Nc3ccc(C#N)c(Cl)c3)ccc21
InChIKey: GQZQQEOBKGPFGK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY-labeled-(R)-N-(2-(3,5-difluoro-4-(trimethylsilyl)phenylamino)-1-(4-(methoxymethyl)phenyl)-2-oxoethyl)-5-(2-((1-(difluoroboryl)-3,5-dimethyl-1H-pyrrol-2-yl)methylene)-2H-pyrrol-5-yl)pentanamide from human His-tagged RORgammat after 20 mins by TR-FRET assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 468.94, ALogP 4.34, HBA 5, HBD 2, PSA 111.53, QED 0.63
Compound (SMILES): CC(=O)N1CC(C(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)C1
InChIKey: ACOSWKMXFBUZPG-AOHZBQACSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Displacement of FAM-labeled HIF-1alpha peptide from VBC (unknown origin) by fluorescence polarization assay
Measurement: Kd = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 555.7, ALogP 1.71, HBA 7, HBD 3, PSA 131.94, QED 0.48
Compound (SMILES): O=C(CCc1ccccc1)N1CCN(Cc2ccc(O)c3ncccc23)CC1
InChIKey: VSPSZLOYDSUPBM-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of HFIP-pretreated amyloid beta (1 to 42) (unknown origin) self-induced aggregation after 48 hrs by thioflavin T-based fluorometric assay
Measurement: IC50 = 19740 nM (pChEMBL 4.710000038146973)
Descriptors: MW 375.47, ALogP 3.22, HBA 4, HBD 1, PSA 56.67, QED 0.74
Compound (SMILES): O=C(CCc1ccc(F)cc1)N1CCN(Cc2ccc(O)c3ncccc23)CC1
InChIKey: GHOGSODPDQTYFD-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of HFIP-pretreated amyloid beta (1 to 42) (unknown origin) self-induced aggregation after 48 hrs by thioflavin T-based fluorometric assay
Measurement: IC50 = 20610 nM (pChEMBL 4.690000057220459)
Descriptors: MW 393.46, ALogP 3.36, HBA 4, HBD 1, PSA 56.67, QED 0.72
Compound (SMILES): O/N=C(\Cc1ccc(F)cc1)c1nc2ccc(Br)cc2o1
InChIKey: SCKNOQIVSFNYES-CPNJWEJPSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of Xanthine oxidase (unknown origin) using xanthine as substrate preincubated for 1 to 5 mins followed by substrate addition
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 349.16, ALogP 4.15, HBA 4, HBD 1, PSA 58.62, QED 0.44
Compound (SMILES): CCN(CCCCn1sc2cc(OC)c(OC)cc2c1=O)Cc1ccccc1
InChIKey: HSRSXFHBNCACPN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate measured after 15 mins by Ellman's method
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 400.54, ALogP 4.38, HBA 6, HBD 0, PSA 43.7, QED 0.47
Compound (SMILES): CC(=O)Nc1cnccc1-c1cccc2c1[nH]c1ccccc12
InChIKey: NLOZQNLRCATDNG-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Displacement of ARTK(Bio)QTARK(Aoa-RADP)S from His6-tagged PARP14 MD2 (A994 to N1191 residues) (unknown origin) expressed in bacterial expression system after 30 mins by AlphaScreen assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 301.35, ALogP 4.34, HBA 2, HBD 2, PSA 57.78, QED 0.58
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCCOCCCCOCCCOc2ccc(Nc3ncc(C4CCC4)c(NCCCN(C)C(=O)C4CCC4)n3)cc2)C(C)(C)C)cc1
InChIKey: VRMFNDRBAMWEIZ-IFPJXXIRSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Binding affinity to human full length wild-type TBK1 expressed in mammalian expression system
Measurement: Kd = 1035 nM (pChEMBL 5.989999771118164)
Descriptors: MW 1068.4
Compound (SMILES): O=C(O)CC(O)/C=N/c1ccccc1O
InChIKey: SRAQJZGHYGQPSJ-IZZDOVSWSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 subtype C integrase in presence of biotinylated DNA by colorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 209.2, ALogP 0.93, HBA 4, HBD 3, PSA 90.12, QED 0.64
Compound (SMILES): c1cnc(-c2nc(-c3cc4ccccc4s3)cs2)nc1
InChIKey: WXLQIBQOMZVYML-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in supersomes (unknown origin) using 7-methoxy-4-trifloromethyl coumarone as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 1804.56 nM (pChEMBL 5.739999771118164)
Descriptors: MW 295.39, ALogP 4.48, HBA 5, HBD 0, PSA 38.67, QED 0.55
Compound (SMILES): Fc1ccc(CN2CCN(c3ncnc4c3nc(-c3ccccc3Cl)n4-c3ccc(Cl)cc3)CC2)cc1
InChIKey: ZDQJAFYUERQSGA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 expressed in CHOK1 cell membranes
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 533.44, ALogP 6.25, HBA 6, HBD 0, PSA 50.08, QED 0.27
Compound (SMILES): CCN(c1ncnc2[nH]ccc12)[C@@H]1CCN(S(=O)(=O)c2cccc(C#N)c2)C1
InChIKey: RKCCSDHPSYNBGF-OAHLLOKOSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (808-end residues) in presence of ATP
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 396.48, ALogP 2.12, HBA 6, HBD 1, PSA 105.98, QED 0.71
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)C(C)C)C(C)C)C(=O)NCC(=O)O
InChIKey: OMGDMNVFPAYUDF-STAOOVHMSA-N
Target: Insulin receptor (SINGLE PROTEIN), Mus musculus
UniProt: P15208
Assay: Agonist activity at B6D2F1 mouse insulin receptor assessed as increase in glucose incorporation into lipid phase after 2 hrs in presence of D-[3-3H]glucose by TopCount microplate scintillation counting method
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 4202.52
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)C(=O)N2CCC(C(=O)N[C@@H](CC(=O)O)C(=O)COc3c(F)c(F)cc(F)c3F)CC2)cc1
InChIKey: AIYDSGGRIOBAIW-FQEVSTJZSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of Anti-Fas antibody-induced caspase-3 activity in human Jurkat E6-1 cells using Ac-DEVD-AMC substrate by fluorescence based assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 609.57, ALogP 3.33, HBA 6, HBD 3, PSA 142.11, QED 0.23
Compound (SMILES): O=C(O)CNC(=O)c1cc(NC(=O)c2cc(Br)c[nH]2)c[nH]1
InChIKey: RGJKCPIEWVXHTP-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human DAAO using D-kynurenine as substrate
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 355.15, ALogP 1.17, HBA 3, HBD 5, PSA 127.08, QED 0.55
Compound (SMILES): C[C@@H](F)[C@H]1OC(N)=N[C@](C)(c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)[C@H]1F
InChIKey: XLLBJPJPZUZGIT-KRAREHRYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 (43 to 454 residues) expressed in Escherichia coli BL21(DE3) using Biotin-epsilon-amino-n-capronic acid-SEVNLDAEFRHDSGC-Eu after 3 hrs by HTRF assay
Measurement: IC50 = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 441.39, ALogP 2.8, HBA 7, HBD 2, PSA 111.72, QED 0.67
Compound (SMILES): CCOC(=O)c1ccc(-c2nc(-c3ccccc3)c(C)s2)cc1
InChIKey: GXKUABMTGNPJTO-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Transactivation of GST-tagged RARalpha LBD (unknown origin) assessed as fluorescein-labelled coactivator peptide recruitment measured after 4 hrs by TR-FRET analysis
Measurement: EC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 323.42, ALogP 4.96, HBA 4, HBD 0, PSA 39.19, QED 0.64
Compound (SMILES): CCCCCCCC(=O)NCCc1ccc(O)c(O)c1
InChIKey: MGRVMTGNRVNIEL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Activation of rat TRPV1 transfected in HEK293 cells assessed as increase in calcium influx in presence of capsaicin by FURA-2-AM dye based fluorescence assay
Measurement: EC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 279.38, ALogP 3.12, HBA 3, HBD 3, PSA 69.56, QED 0.48
Compound (SMILES): C/C(=N\OC(=O)c1ccc(Br)cc1)c1nc2ccccc2o1
InChIKey: JNDKXRBBCIYVNS-VXLYETTFSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of Xanthine oxidase (unknown origin) using xanthine as substrate preincubated for 1 to 5 mins followed by substrate addition
Measurement: IC50 = 25600 nM (pChEMBL 4.590000152587891)
Descriptors: MW 359.18, ALogP 4.17, HBA 5, HBD 0, PSA 64.69, QED 0.4
Compound (SMILES): Cc1n[nH]c2c1CN(C1=NC(NCc3c(F)cccc3C(F)(F)F)c3cccc(C(N)=O)c3N1)[C@@H]2C
InChIKey: BBHSRBFDFZEICU-PMOHQLOOSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of recombinant human CD38 extracellular domain expressed in Pichia pastoris using NAD as substrate pretreated for 30 mins followed by substrate addition measured after 15 to 45 mins
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 501.49, ALogP 4.12, HBA 6, HBD 4, PSA 111.43, QED 0.4
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(CNC(=O)CNC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: BBIQWWRTJINFMW-TWNNDVPVSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04585
Assay: Binding affinity to CA-SP1 P373S mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation by measuring virus yields after 4 to 5 days in presence of 10% FBS/15 mg/ml HSA by luciferase reporter gene assay
Measurement: EC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 614.92, ALogP 8.37, HBA 3, HBD 3, PSA 78.43, QED 0.27
Compound (SMILES): O=[N+]([O-])c1cnc(Cl)nc1OC1CCCC1
InChIKey: LXEJBMKTPMLIEH-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human N-terminal His6-tagged Pin1 PPIase activity expressed in Escherichia coli BL21 using Suc-Ala-Glu-cis-Pro-Phe-4-nitroanilide as substrate preincubated for 10 mins followed by substrate addition monitored for 90 secs by protease enzyme coupled based spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 243.65, ALogP 2.36, HBA 5, HBD 0, PSA 78.15, QED 0.46
Compound (SMILES): CCc1cc(-c2ccc(F)cc2)n(Cc2ccc(C(=O)NO)cc2)n1
InChIKey: JJVBDOLSGRETGE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant human C-terminal FLAG/His-tagged HDAC1 expressed in baculovirus infected sf9 cells using Boc-Lys-(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 3611 nM (pChEMBL 5.440000057220459)
Descriptors: MW 339.37, ALogP 3.42, HBA 4, HBD 2, PSA 67.15, QED 0.55
Compound (SMILES): c1ccc(Nc2cc(CNCCN3CCCCC3)cc(CNCCN3CCCCC3)c2)c(CN2CCCCC2)c1
InChIKey: ODQVJBKVIAWVLQ-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Modulation of human wild-type APP695 expressed in SH-SY5Y cells assessed as inhibition of amyloid beta (1 to 40 residues) production measured after 24 hrs
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 546.85, ALogP 5.57, HBA 6, HBD 3, PSA 45.81, QED 0.27
Compound (SMILES): C[C@@]12CCC[C@H]1[C@@H]1CC=C3C[C@@H](OC(=O)CCCCC(=O)O)CC[C@]3(C)[C@H]1CC2
InChIKey: VGXKMWPNJIWCNF-FYVXYBBASA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1alpha/GluN2B receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced current response at holding potential -60mV by whole cell voltage clamp method
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 402.58, ALogP 5.9, HBA 3, HBD 1, PSA 63.6, QED 0.34