lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)c1cc(-c2cccc(NC(=O)c3cc(N4CCOCC4)cc(C(F)(F)F)c3)c2)[nH]n1
InChIKey: BCWVTWLWWRRFBY-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of CRAF (unknown origin)
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 458.48, ALogP 5.31, HBA 4, HBD 2, PSA 70.25, QED 0.54
Compound (SMILES): COc1c([C@H](C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(C)c1C1CNC(=O)C1
InChIKey: GHMPGASLACURHJ-PXYINDEMSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using D-myophosphatidylinositol 4,5-bisphosphate as substrate incubated for 120 mins by [gamma-33P]ATP based SPA assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 414.9, ALogP 2.9, HBA 7, HBD 2, PSA 107.95, QED 0.68
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: CLLGHLBOKBGPOO-XFBORKSJSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.041 nM (pChEMBL 10.390000343322754)
Descriptors: MW 3734.22
Compound (SMILES): CC(C)[C@@H]1NC(=O)C[C@H](O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CCCCCCCCCCCNC1=O
InChIKey: KUXUTAMQJHSADZ-ZEZDXWPOSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human placenta CatD using Abz-Lys-Pro-Ala-Glu-Phe-Nph-Ala-Leu as substrate preincubated for 10 mins followed by substrate addition and measured by FRET assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 526.72, ALogP 4.12, HBA 4, HBD 5, PSA 123.32, QED 0.41
Compound (SMILES): CC(C)N1C(=O)COc2ccc(-c3cccc(NS(=O)(=O)c4ccc(F)cc4)c3)cc21
InChIKey: RPUTVWSAKNSGLH-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full length N-terminal GST-tagged PI3Kalpha (1 to 1068 residues)/PIK3R1 (1 to 724 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 440.5, ALogP 4.43, HBA 4, HBD 1, PSA 75.71, QED 0.64
Compound (SMILES): Cn1nc(C(=O)NCc2cccc3ccccc23)c2c1CCN(Cc1c[nH]c3ccccc13)C2
InChIKey: XJVZXIUKPNWOSD-UHFFFAOYSA-N
Target: Peroxisomal membrane protein PEX14 (SINGLE PROTEIN), Homo sapiens
UniProt: O75381
Assay: Inhibition of biotinylated PEX5-derived ALSENWAQEFLA binding to human N-terminal His-tagged PEX14 (21 to 84 residues) expressed in Escherichia coli BL21 by Alphascreen assay
Measurement: EC50 = 51100 nM (pChEMBL 4.289999961853027)
Descriptors: MW 449.56, ALogP 4.54, HBA 4, HBD 2, PSA 65.95, QED 0.41
Compound (SMILES): COc1ccc(C(=O)Cn2cc(Cn3c4ccccc4c4ccccc43)nn2)cc1
InChIKey: QWGDNVFWRQTUAG-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin)
Measurement: IC50 < 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 396.45, ALogP 4.33, HBA 6, HBD 0, PSA 61.94, QED 0.4
Compound (SMILES): O=C1Cc2cc(-c3c(-c4ccc(F)cc4)nc4c(N5CCOCC5)nccn34)ccc2N1
InChIKey: XGMDENYCSCSWDX-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate measured after 15 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 429.46, ALogP 3.53, HBA 6, HBD 1, PSA 71.76, QED 0.54
Compound (SMILES): O=C(O)c1cccc(N2CCN(C(=O)COc3cccc(C(F)(F)F)c3)CC2)c1
InChIKey: UALUFYJCXQPSRF-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of C-terminal FLAG tagged human recombinant ATX expressed in insect sf9 cells using FS-3 as substrate measured every 2 mins for 60 mins by FRET assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 408.38, ALogP 3.13, HBA 4, HBD 1, PSA 70.08, QED 0.82
Compound (SMILES): Cc1cc(C)cc(NC(=O)[C@@H](Cc2ccccc2)NC2=C/C(=N/O)c3ccccc3C2=O)c1
InChIKey: QHYKRKIRKOWHKP-QGCFADIRSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 using L-tryptophan as substrate incubated under dark conditions measured after 60 mins by fluorescence microplate reader assay
Measurement: IC50 = 8270 nM (pChEMBL 5.079999923706055)
Descriptors: MW 439.52, ALogP 4.4, HBA 5, HBD 3, PSA 90.79, QED 0.39
Compound (SMILES): Cc1ocnc1C(=O)Nc1cc(C#N)ccc1N1CCC(Oc2ccc(F)cc2F)CC1
InChIKey: DXENBDAZLWPLFV-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 438.43, ALogP 4.43, HBA 6, HBD 1, PSA 91.39, QED 0.63
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4c(=O)c(-c5c(Cl)cccc5Cl)cn(C)c4n3)cc2)CC1
InChIKey: ZIITVMITEKPERB-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Binding affinity to wild type N-terminal GST-tagged human WEE1 catalytic domain (215 to 646 residues) expressed in baculovirus expression system measured after 1 hr by TR-FRET assay
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 495.41, ALogP 4.8, HBA 7, HBD 1, PSA 66.29, QED 0.44
Compound (SMILES): CC(C)OC(=O)c1cc(O)c(=O)c2c(O)c(O)ccc2c1
InChIKey: YBRUTCOOBVMJQK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of recombinant human SHP2 expressed in Escherichia coli using 2P-IRS1 peptide as substrate after 1 hr by microplate reader analysis
Measurement: IC50 = 4870 nM (pChEMBL 5.309999942779541)
Descriptors: MW 290.27, ALogP 1.88, HBA 6, HBD 3, PSA 104.06, QED 0.58
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC1=O
InChIKey: YWTDUSDMMDQMFK-DCTVGVKOSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Binding affinity to BRAF (unknown origin) by intrinsic tryptophan fluorescence assay
Measurement: Kd = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 1680.11
Compound (SMILES): CCN(CC)CCNc1nc(/C=C/c2ccc(F)c(F)c2)nc2ccccc12
InChIKey: BEHCAZIALDEDOS-ZRDIBKRKSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) using TAMRA-Src-tide as substrate measured after 1 hr in presence of ATP at its Km concentration by IMAP-FP assay
Measurement: IC50 = 3550 nM (pChEMBL 5.449999809265137)
Descriptors: MW 382.46, ALogP 4.83, HBA 4, HBD 1, PSA 41.05, QED 0.61
Compound (SMILES): O=S(=O)(N[C@H]1C=C[C@@H](O)[C@@H](CO)O1)c1ccc(O)cc1
InChIKey: KAFRAVCUIRHYFC-IJLUTSLNSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 301.32, ALogP -0.7, HBA 6, HBD 4, PSA 116.09, QED 0.55
Compound (SMILES): c1ccc(-c2cccc3nc(-c4cn[nH]c4)nc(NCc4ccccn4)c23)cc1
InChIKey: YUGSWQGWTYIQDE-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 transfected in mouse LTK cells
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 378.44, ALogP 4.69, HBA 5, HBD 2, PSA 79.38, QED 0.46
Compound (SMILES): Nc1ncnc2c3c(n(-c4ccc(NC(=O)Cc5ccc(Cl)nn5)cc4)c12)CCC3
InChIKey: WSJDSGCJPBSAEB-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 419.88, ALogP 3.12, HBA 7, HBD 2, PSA 111.61, QED 0.53
Compound (SMILES): COc1ccc(N2CCN(CCCCCCN3C(=O)c4cccc5cccc3c45)CC2)cc1
InChIKey: XPJNHBUTMFYRJT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from recombinant human D2L receptor expressed in HEK293 cells measured after 1 hr by microbeta counting method
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 443.59, ALogP 5.19, HBA 4, HBD 0, PSA 36.02, QED 0.43
Compound (SMILES): Cc1nnc2n1-c1ccc(Br)cc1C(Nc1ccc(Cl)cc1)CC2
InChIKey: HPSDSCHZDSWQNW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human recombinant BRD4 BD1 (44 to 168 residues) by fluorescence polarization assay
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 403.71, ALogP 5.09, HBA 4, HBD 1, PSA 42.74, QED 0.65
Compound (SMILES): COC[C@H](C)Oc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: UHGKHVDHBHYHFY-NFAHFFEMSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR catalytic domain (668 to 1210 residues) expressed in baculovirus expression system using TK-biotin peptide as substrate measured after 10 mins by HTRF assay
Measurement: IC50 = 2.73 nM (pChEMBL 8.5600004196167)
Descriptors: MW 487.96, ALogP 4.64, HBA 7, HBD 2, PSA 88.61, QED 0.4
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2cn(CCN3CCS(=O)(=O)CC3)nn2)[C@H]1NC(C)=O
InChIKey: QOHQEPCULUAMQR-BHDDXSALSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A virus chicken/Nakorn-Patom/Thailand/CU-K2-2004 Neuraminidase N1 at pH 7.4 by DIANA assay
Measurement: Ki = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 526.66, ALogP -0.04, HBA 10, HBD 3, PSA 155.75, QED 0.34
Compound (SMILES): CCCCCCC(Sc1nc2ccc(NCc3ccc(C(F)(F)F)cc3)cc2s1)C(=O)O
InChIKey: ZYBOERMXPJUKQI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Partial agonist activity at Gal4-fused PPARalpha LBD (unknown origin) expressed in HEK293T cells after 14 to 16 hrs by dual-Glo luciferase assay
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 482.59, ALogP 7.44, HBA 5, HBD 2, PSA 62.22, QED 0.22
Compound (SMILES): CN1CC2(CCN(C(=O)c3c(O)cc(Cl)cc3Cl)C2)C1
InChIKey: FVUGOVMISOZYKF-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of TNAS binding to human sepiapterin reductase by 19F-NMR spectra analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.2, ALogP 2.48, HBA 3, HBD 1, PSA 43.78, QED 0.87
Compound (SMILES): COc1ccc(NC(=O)c2ccc(CSc3nnc(CC(C)C)n3Cc3ccccc3)cc2)cc1
InChIKey: URCOVDUFCAOWFY-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Inhibition of N-terminal His6-tagged PDEdelta (unknown origin) expressed in Escherichia coli BL21(DE3)-condon plus-RIL cells after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 486.64, ALogP 6.08, HBA 6, HBD 1, PSA 69.04, QED 0.28
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3c(c1)OCO3)cn2[C@H]1CCN(C[C@@H]2CO2)C1
InChIKey: TZGYCNCYUBAJMD-UONOGXRCSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) in the presence of ATP by caliper mobility shift assay
Measurement: IC50 = 36.6 nM (pChEMBL 7.440000057220459)
Descriptors: MW 379.42, ALogP 2.05, HBA 8, HBD 1, PSA 90.96, QED 0.69
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(=O)O)OCc2ccccc2NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(N)=O)NC1=O
InChIKey: WEOAEIBMWXOFLP-XODPCHPUSA-N
Target: SPRY domain-containing SOCS box protein 2 (SINGLE PROTEIN), Mus musculus
UniProt: O88838
Assay: Binding affinity to recombinant GST-tagged mouse SPSB2 (12 to 224 residues) expressed in Escherichia coli BL21 (DE3) by ITC method
Measurement: Kd = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 676.68, ALogP -3.39, HBA 10, HBD 9, PSA 321.3, QED 0.12
Compound (SMILES): O=c1[nH]c(CCCCN2CCN(c3ccccc3)CC2)nc2ccsc12
InChIKey: CZCDEUYGDBIBIO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-HT from human 5HT7 receptor expressed in CHO-K1 cells incubated for 40 mins in presence of serotonin by liquid scintillation counter
Measurement: Ki = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 368.51, ALogP 3.13, HBA 5, HBD 1, PSA 52.23, QED 0.68
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)C(C)C)C(C)C)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)O
InChIKey: PRLDHGXDANUSEX-JJFTYUDNSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 2633.04
Compound (SMILES): FC(F)(F)c1cccc(-c2cn(Cc3ccc(-c4cccnc4)cc3)nn2)c1
InChIKey: MBIOGDLJDFPDSM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) after 1 hr by ADP-Glo reagent based luminescent assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 380.37, ALogP 5.07, HBA 4, HBD 0, PSA 43.6, QED 0.5
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@@H](C(N)=O)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CSSC[C@H](NC(=O)CN)C(=O)N2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O
InChIKey: VUVGEYBNLLGGBG-MVPSLEAZSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [3H]-epibatidine from Lymnaea stagnalis Acetylcholine-binding protein measured after 1 hr by liquid scintillation counter
Measurement: Ki = 9120.11 nM (pChEMBL 5.039999961853027)
Descriptors: MW 1622.85
Compound (SMILES): O=C(O)c1ccccc1Nc1cccc2ccccc12
InChIKey: JWEJPODVFPOQPE-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Uncompetitive inhibition of N-terminal His6-tagged human CDC25B (377 to 550 residues) expressed in Escherichia coli BL21(DE3) cells using OMFP as substrate by double reciprocal Lineweaver-Burk plot analysis
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 263.3, ALogP 4.28, HBA 2, HBD 2, PSA 49.33, QED 0.74
Compound (SMILES): O=S(=O)(NN=C(c1ccccc1)c1ccccc1)c1cc(Cl)cc(Cl)c1O
InChIKey: MOYJEZMCVOLJBY-UHFFFAOYSA-N
Target: Bacterial urease (PROTEIN COMPLEX), Bacteria
UniProt: Q03284
Assay: Inhibition of bacterial urease using urea as substrate preincubated for 15 mins followed by substrate addition by ELISA
Measurement: IC50 = 71630 nM (pChEMBL 4.139999866485596)
Descriptors: MW 421.31, ALogP 4.43, HBA 4, HBD 2, PSA 78.76, QED 0.47
Compound (SMILES): CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNCc1ccccc1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.Cl
InChIKey: JQRWXCUHUZKHFS-YVHQHYEWSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to His-tagged recombinant human XIAP map linker-BIR2-BIR3 domain (124 to 356 residues) expressed in Escherichia coli BL21 using SMAC-1F incubated for 3 hrs by fluorescence polarization assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 581.76, ALogP 3.67, HBA 5, HBD 4, PSA 116.56, QED 0.28
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C(C)C
InChIKey: ZTZWKDFWKNSIIT-RYYQFWBHSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 2530.87
Compound (SMILES): COc1cc(-n2c3c(c4ncnc(N)c42)CCC3)ccc1CC(=O)Nc1ccc(C2(O)COC2)cc1
InChIKey: KXGGSJYNKWCMJN-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 485.54, ALogP 2.9, HBA 8, HBD 3, PSA 124.52, QED 0.38
Compound (SMILES): N#Cc1cccc(/C=C/C(=O)c2ccc(S(N)(=O)=O)cc2)c1
InChIKey: GGGMTYBHIUWQAO-RUDMXATFSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant human N-terminal His-tagged PDI expressed in Escherichia coli BL21 (DE3) pLysS assessed as reduction in enzyme-mediated bovine insulin aggregation
Measurement: IC50 = 6640 nM (pChEMBL 5.179999828338623)
Descriptors: MW 312.35, ALogP 2.1, HBA 4, HBD 1, PSA 101.02, QED 0.69
Compound (SMILES): Cc1ccc(-c2noc(-c3ccc(C4=NCC(C)N4)cc3)n2)s1
InChIKey: DNGVKOGQPHMHSW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA expressed in insect cell microsomes using kynuramine as substrate preincubated with substrate for 30 mins followed by enzyme addition and measured after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 24700 nM (pChEMBL 4.610000133514404)
Descriptors: MW 324.41, ALogP 3.51, HBA 6, HBD 1, PSA 63.31, QED 0.8
Compound (SMILES): CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: DUFALFUKSDKXCW-FBBMDGLLSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]-NMS from human muscarinic M1 receptor expressed in CHO-K9 cells after 3 hrs by microbeta2 scintillation counting method
Measurement: Ki = 58.88 nM (pChEMBL 7.230000019073486)
Descriptors: MW 811, ALogP 3.49, HBA 9, HBD 7, PSA 215.3, QED 0.09
Compound (SMILES): O=C(Nc1ccc(Oc2cc(I)cc(C(F)(F)F)c2)cc1)c1c(F)cccc1Cl
InChIKey: ARJZDZRUKYHUHE-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Inhibition of human TLR8 expressed in HEK293 cells assessed as reduction in R848-induced NFkappaB production incubated for 16 hrs by quanti-blue SEAP assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 535.66, ALogP 7.15, HBA 2, HBD 1, PSA 38.33, QED 0.28
Compound (SMILES): COc1ccc(CNc2nn(C)c3c2sc2nc(C)c(Cl)c(C)c23)cc1
InChIKey: XLSXHCSOFOSILP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of Gqi5-fused human M4 AChR assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.91, ALogP 5.07, HBA 6, HBD 1, PSA 51.97, QED 0.53
Compound (SMILES): COc1ccccc1-c1ccc(Nc2cc(=O)n(O)c(=O)n2C)cc1
InChIKey: DJVWZGKDOOLMQH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of full length recombinant HIV1 reverse transcriptase assessed as reduction in DNA 3'-end cleavage using HTS2 substrate
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 339.35, ALogP 2.2, HBA 7, HBD 2, PSA 85.49, QED 0.71
Compound (SMILES): CCCCCCCCN(CCC(=O)Nc1ccccc1)CCC(=O)Nc1ccccc1
InChIKey: RHEOHKVMYINBGT-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of recombinant human ICMT expressed in Sf9 insect cell membranes using biotin-farnesyl-L-cysteine as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by scintillation counting analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 423.6, ALogP 5.71, HBA 3, HBD 2, PSA 61.44, QED 0.36
Compound (SMILES): Cc1ccc(-c2cnoc2C)cc1S(=O)(=O)NC1CCCC1
InChIKey: LPHZDLSXMSBSMB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of biotin-labelled tetra-acetylated Histone H4 peptide binding to recombinant human N-terminal TEV-cleavable hexa-histidine tagged BRD4 bromodomain2 after 60 mins by HTRF assay
Measurement: IC50 = 19006 nM (pChEMBL 4.71999979019165)
Descriptors: MW 320.41, ALogP 3.18, HBA 4, HBD 1, PSA 72.2, QED 0.94
Compound (SMILES): CCOc1cc(C)c(F)c(C(=O)NNS(=O)(=O)c2ccccc2)c1
InChIKey: JKKRGQGRKITOSW-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 352.39, ALogP 2.16, HBA 4, HBD 2, PSA 84.5, QED 0.78
Compound (SMILES): O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCc2c(sc3ncnc(Nc4ccc(F)cc4F)c23)C1
InChIKey: KKKDNPVHIWMGBE-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of human MNK1 using CREBtide substrate by gamma-[32P]-ATP competitive inhibition assay
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 503.51, ALogP 4.37, HBA 8, HBD 1, PSA 118.33, QED 0.32
Compound (SMILES): Cc1cccc(CC(=O)Nc2ccc(Oc3cccc(Cl)c3)c(S(N)(=O)=O)c2)c1
InChIKey: FXBOQPIIDMAIHA-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor tranfected in HEK293 cells assessed as inhibition of Bz-ATP-induced calcium influx incubated for 30 mins and measured every 2 secs for 120 secs by Fluo8-AM staining based FLIPR assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 430.91, ALogP 4.27, HBA 4, HBD 2, PSA 98.49, QED 0.61
Compound (SMILES): C=CC(=O)N1CCN2c3nc(N4CC(N(C)C)C4)nc4cc(-c5c(C)ccc6[nH]ncc56)c(Cl)c(c34)OC[C@@H]2C1
InChIKey: FKHASWQIAUADON-SFHVURJKSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of GDP loaded biotin-labeled KRAS G12C mutant (unknown origin) assessed as reduction in guanine nucleotide exchange preincubated for 4 hrs followed by GST-RAF-RBD addition in presence of GTPgammaS by FRET assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 559.07, ALogP 3.48, HBA 8, HBD 1, PSA 93.72, QED 0.38
Compound (SMILES): C=CCSC[C@H](NC(=O)c1ccc(O)cc1)C(=O)OC
InChIKey: KFAOLSCJBCIIFH-LBPRGKRZSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUN7
Assay: Antagonist activity at TLR2 in mouse RAW264.7 cells assessed as PAM3CSK4-induced NO production measured after 24 hrs by Griess assay
Measurement: IC50 = 40470 nM (pChEMBL 4.389999866485596)
Descriptors: MW 295.36, ALogP 1.58, HBA 5, HBD 2, PSA 75.63, QED 0.45
Compound (SMILES): CC(=O)N1CC[C@H]2CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)NC(c3ccccc3)c3ccccc3)N2C(=O)[C@@H](NC(=O)c2cc3cc(OP(=O)(O)O)ccc3[nH]2)C1
InChIKey: OGXDAFGZMDHWLK-BSIQAPFRSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Binding affinity to recombinant human His/SUMO-tagged STAT3 (127 to 688 residues) expressed in Escherichia coli Rosetta (DE3) incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 801.79, ALogP 2.01, HBA 8, HBD 7, PSA 253.56, QED 0.1
Compound (SMILES): CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNC(=S)NCc1ccccc1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.Cl
InChIKey: GQOFIGREEPEFNW-YVHQHYEWSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to His-tagged recombinant human XIAP map linker-BIR2-BIR3 domain (124 to 356 residues) expressed in Escherichia coli BL21 using SMAC-1F incubated for 3 hrs by fluorescence polarization assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 640.85, ALogP 3.55, HBA 5, HBD 5, PSA 128.59, QED 0.2
Compound (SMILES): COCCn1c(=O)n(CCc2ccccc2)c(=O)c2c(C)c(C(=O)O)sc21
InChIKey: IAPAIDZWKHYVMP-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2B adenosine receptor expressed in HEK293 cell membranes after 60 mins by radioligand displacement assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 388.45, ALogP 2.12, HBA 7, HBD 1, PSA 90.53, QED 0.67
Compound (SMILES): O=C(Nc1ccnnc1)c1cc(N2CCCC2)ccc1OCc1ccccc1
InChIKey: NFLFGUDQEHTUPE-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant 6His-Tev-tagged LRRK2 (1326 to 2527) (unknown origin) expressed in baculovirus infected Sf9 insect cells using biotin-RLGRDKYKTLRQIRQGNTKQR-OH as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 374.44, ALogP 3.91, HBA 5, HBD 1, PSA 67.35, QED 0.71
Compound (SMILES): COC[C@H]1C[C@@](CC(C)C)(C(=O)O)N(C(=O)c2ccc(C(C)(C)C)c(OC)c2)[C@H]1COC
InChIKey: NSTVOULOWCDIAX-AOUJKTHWSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of NS5B RNA dependent RNA polymerase in HCV 1b Con1 infected in human Huh5-2 cells assessed as reduction in viral RNA replication measured after 3 days by luciferase reporter gene assay
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 449.59, ALogP 3.99, HBA 5, HBD 1, PSA 85.3, QED 0.61
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(OCc3cnc(NCc4ccccn4)nc3)c(O)cc2Br)C1=O
InChIKey: ZIUUOOWHPNTEQV-GXHLCREISA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 528.39, ALogP 4.2, HBA 9, HBD 2, PSA 117.54, QED 0.44
Compound (SMILES): CNc1nc(Nc2cnc(C#N)c(OC3CCCNC3)c2)ncc1-c1ccco1
InChIKey: MQIYYIJCSJKRIF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant human N-terminal GST-tagged CHK1 (M1 to T476 residues) expressed in baculovirus infected insect cells using biotin-labelled STK substrate-1 as substrate incubated for 60 mins by HTRF assay
Measurement: IC50 = 2.58 nM (pChEMBL 8.59000015258789)
Descriptors: MW 391.44, ALogP 2.92, HBA 9, HBD 3, PSA 120.92, QED 0.58
Compound (SMILES): CCS(=O)(=O)c1cn(-c2cc(C)[nH]n2)c2nc(N[C@@H](C)c3ccc(F)cn3)ccc12
InChIKey: UDOCNBYJBDSRQS-ZDUSSCGKSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK kinase domain (1058 to 1620 residues) expressed in baculovirus expression system using biotin-poly-GT as substrate pre-incubated for 10 mins followed by ATP addition and measured after 60 mins by HTRF method
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 428.49, ALogP 3.56, HBA 7, HBD 2, PSA 105.56, QED 0.49
Compound (SMILES): CC(C)N1CCN(c2ccc(/C(=C(/CCCO)c3ccccc3)c3ccc(N)cc3)cc2)CC1.Cl.Cl
InChIKey: LONCFVJHYJTWHJ-JYOLQUMFSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Binding affinity to GST-tagged ERRgamma LBD (unknown origin) using fluorescein-conjugated coactivator PGC-1alpha incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 455.65, ALogP 5.53, HBA 4, HBD 2, PSA 52.73, QED 0.35
Compound (SMILES): O=C([S-])N1CCN(c2ccc(F)cc2)CC1.[Na+]
InChIKey: SCQODYPQOBEUPC-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 895 nM (pChEMBL 6.050000190734863)
Descriptors: MW 240.3, ALogP 2, HBA 2, HBD 1, PSA 23.55, QED 0.76
Compound (SMILES): CC1=C(C(=O)Nc2cc(Cl)ccc2Cl)C(c2cocn2)C2=C(CCCC2=O)N1
InChIKey: LJXAMDAEQGMRNC-UHFFFAOYSA-N
Target: Free fatty acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14843
Assay: Agonist activity at human FFA3 receptor stably expressed in Flp-In T-Rex HEK293 cells cotransfected with eYFP assessed as inhibition of forskolin-induced cAMP production measured after 1 hr by fluorescence plate reader assay
Measurement: EC50 = 1659.59 nM (pChEMBL 5.78000020980835)
Descriptors: MW 418.28, ALogP 4.59, HBA 5, HBD 2, PSA 84.23, QED 0.76
Compound (SMILES): Cn1c(C(=O)NC2(c3ccc(C(C(=O)O)c4cccnc4)cc3)COC2)cc2c(Cl)c(Cl)ccc21
InChIKey: LHTXTAIWLHZCIX-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of PHGDH (unknown origin) using 11 nM of PHGDH and 3-PG as substrate incubated for 20 mins in presence of NAD+, PSAT1, PSPH by diaphorase and resazurin dye based fluorescence assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 510.38, ALogP 4.75, HBA 5, HBD 2, PSA 93.45, QED 0.39
Compound (SMILES): N#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cccc(F)c2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1
InChIKey: LVTAMMPAQQMIPZ-OZXSUGGESA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: In Vitro Assay: A test compound is prepared as 10 mM stock in DMSO and diluted to 50× final concentration in DMSO, for a 50 μl reaction mixture. IDH enzyme activity converting alpha-ketoglutarate to 2-hydroxyglutaric acid is measured using a NADPH depletion assay. In the assay the remaining cofactor is measured at the end of the reaction with the addition of a catalytic excess of diaphorase and resazurin, to generate a fluorescent signal in proportion to the amount of NADPH remaining. IDH1-R132 homodimer enzyme is diluted to 0.125 μg/ml in 40 μl of Assay Buffer (150 mM NaCl, 20 mM Tris-Cl pH 7.5, 10 mM MgCl2, 0.05% BSA, 2 mM b-mercaptoethanol); 1 μl of test compound dilution in DMSO is added and the mixture is incubated for 60 minutes at room temperature. The reaction is started with the addition of 10 μl of Substrate Mix (20 μl NADPH, 5 mM alpha-ketoglutarate, in Assay Buffer) and the mixture is incubated for 90 minutes at room temperature. The reaction is terminated with the addition of 25 μl of Detection Buffer (36 μg/ml diaphorase, 30 mM resazurin, in 1× Assay Buffer), and is incubated for 1 minute before reading on a SpectraMax platereader at Ex544/Em590.Compounds are assayed for their activity against IDH1 R132C following the same assay as above with the following modifications: Assay Buffer is (50 mM potassium phosphate, pH 6.5; 40 mM sodium carbonate, 5 mM MgCl2, 10% glycerol, 2 mM b-mercaptoethanol, and 0.03% BSA). The concentration of NADPH and alpha-ketoglutarate in the Substrate Buffer is 20 μM and 1 mM, respectively.
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 581.98, ALogP 4.93, HBA 5, HBD 1, PSA 106.4, QED 0.43
Compound (SMILES): CS(=O)(=O)c1cccc(OCc2cn(C/C(F)=C/CN)nn2)c1.Cl
InChIKey: ZWFLRYYJSKROFT-JIBDQCPFSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of recombinant human C-terminal His-tagged LOLX2 (1-774 residues) expressed in mouse myeloma cells using putrescine as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured every 2.5 mins for 30 mins by Amplex-Red oxidation assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 340.38, ALogP 1.07, HBA 7, HBD 1, PSA 100.1, QED 0.81
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2C)C(/C=C/c2ccccc2)C2=C(CCCC2=O)N1
InChIKey: CDJOWDZMIXHTHD-FOCLMDBBSA-N
Target: Free fatty acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14843
Assay: Agonist activity at human FFA3 receptor stably expressed in Flp-In T-Rex HEK293 cells cotransfected with eYFP assessed as inhibition of forskolin-induced cAMP production measured after 1 hr by fluorescence plate reader assay
Measurement: EC50 = 45708.82 nM (pChEMBL 4.340000152587891)
Descriptors: MW 398.51, ALogP 5.15, HBA 3, HBD 2, PSA 58.2, QED 0.75
Compound (SMILES): COC(=O)c1ccc(-c2ccc(-c3c(C)c(C(=O)NN4CCCCC4)nn3-c3ccc(Cl)cc3Cl)cc2)cc1
InChIKey: FBRRWUGTLCDHFH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1R in HEK293 cell membranes after 60 mins liquid scintillation analysis
Measurement: Ki = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 563.49, ALogP 6.74, HBA 6, HBD 1, PSA 76.46, QED 0.26
Compound (SMILES): Cc1ccc(CCN(Cc2ccc(CCCCCNC(=O)/C=C/c3cccnc3)cc2)C(C)C)cc1
InChIKey: HDEPWCQIPBWORL-VHEBQXMUSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of recombinant NAMPT (unknown origin) using nicotinamide as substrate measured every 5 mins for 30 mins in presence of recombinant NMNAT1
Measurement: IC50 = 99.6 nM (pChEMBL 7)
Descriptors: MW 483.7, ALogP 6.39, HBA 3, HBD 1, PSA 45.23, QED 0.21
Compound (SMILES): Nc1cccc(CNC[C@H]2O[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](N)C[C@@H]3N)[C@H](N)[C@@H](O)[C@@H]2O)c1
InChIKey: KMCWXKUEWLRGRM-ITRADPEYSA-N
Target: Protein Rev (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04618
Assay: Inhibition of [3H]Rev response element binding to HIV1 biotinylated-Rev protein expressed in Escherichia coli after 15 mins by scintillation proximity assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 427.5, ALogP -3.7, HBA 11, HBD 9, PSA 215.49, QED 0.2
Compound (SMILES): Fc1ccccc1Oc1nc(Nc2ccc(-c3nnn[nH]3)cc2)ncc1Cl
InChIKey: RLMODLUUZVLTGD-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin)
Measurement: IC50 = 0.012 nM (pChEMBL 10.920000076293945)
Descriptors: MW 383.77, ALogP 3.99, HBA 7, HBD 2, PSA 101.5, QED 0.54
Compound (SMILES): CCC(CC)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(-n3cccn3)c2)CC1
InChIKey: IKFMLYPDQFLOAX-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of [32P]S1P from recombinant human S1PR2 expressed in commercial cell membranes incubated for 60 mins by scintillation counting method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 480.58, ALogP 5.99, HBA 5, HBD 2, PSA 79.62, QED 0.42
Compound (SMILES): COc1ccc2cc(C(=O)NC3CCNCC3)cnc2c1
InChIKey: SEYXPBWCIITVEP-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of full-length human His6-tagged HPGDS expressed in Escherichia coli BL21 (DE3) using PGH2 as substrate measured after 90 to 120 secs by RapidFire high-throughput mass spectrometry assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 285.35, ALogP 1.73, HBA 4, HBD 2, PSA 63.25, QED 0.9
Compound (SMILES): C[N+](C)(C)CCNC(=O)CCCCCOc1ccc2nc(C3(NC(=O)C[C@H](N)Cc4cc(F)c(F)cc4F)CCS(=O)(=O)CC3)sc2c1.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: XOOYJGLKEIDUGG-MQWQBNKOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Mus musculus
UniProt: P28843
Assay: Inhibition of DPP4 in C57BL/6 mouse serum pre-incubated for 5 mins followed by Gly-Pro-7-AMC substrate addition by fluorescence based assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 712.88, ALogP 3.96, HBA 8, HBD 3, PSA 140.48, QED 0.12
Compound (SMILES): CC(C)(C)c1ccc(CN(Cc2cccc3oc(C(=O)O)cc23)S(=O)(=O)c2cccnc2)cc1
InChIKey: PKWQYPAFJGALJT-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of [3H]prostaglandin E2 from human EP2 receptor expressed in HEK293 cell membranes after 60 mins by liquid scintillation counting
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 478.57, ALogP 5.21, HBA 5, HBD 1, PSA 100.71, QED 0.39
Compound (SMILES): NC(=O)[C@H]1CC(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@@H]1c1ccc(Cl)cc1
InChIKey: LJVIXSBCXLHRRM-GOEBONIOSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 941.1 nM (pChEMBL 6.03000020980835)
Descriptors: MW 393.85, ALogP 1.57, HBA 4, HBD 2, PSA 123.56, QED 0.82
Compound (SMILES): O=C(CCN1CCCCC1)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)CCN5CCCCC5)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1
InChIKey: AVNSHJVNXHOKAJ-UJDALRRNSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1b infected in human HuH7 replicon cells assessed as reduction in subgenomic viral RNA replication treated for 2 days followed by compound washout and subsequent compound dosing measured after 1 day by SEAP reporter gene assay
Measurement: EC50 = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 1003.35
Compound (SMILES): COCC(=O)NC1CCCN(Cc2cc3nc(-c4cnc(N)nc4)nc(N4CCOCC4)c3s2)C1
InChIKey: JZPCEGXIWMLQQJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 498.61, ALogP 1.29, HBA 11, HBD 2, PSA 131.62, QED 0.49
Compound (SMILES): COc1ccc(-c2cnc(-c3cc(O)c(O)c(Br)c3Br)o2)cc1Br
InChIKey: RAHYCCPYYRHUOZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-fused PTP1B catalytic domain (1 to 321 residues) (unknown origin) expressed in Escherichia coli using pNPP as substrate measured after 30 mins by spectrophotometric method
Measurement: IC50 = 10260 nM (pChEMBL 4.989999771118164)
Descriptors: MW 519.97, ALogP 5.72, HBA 5, HBD 2, PSA 75.72, QED 0.43
Compound (SMILES): CNCC(O)CN1CCc2c(cccc2-c2ccccc2)C1
InChIKey: VZJMFIZLLIGFDB-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of PRMT4 (unknown origin) using histone H3 (21 to 44 residues) as substrate measured after 60 mins in presence of SAM by AlphaLisa assay
Measurement: IC50 = 465 nM (pChEMBL 6.329999923706055)
Descriptors: MW 296.41, ALogP 2.29, HBA 3, HBD 2, PSA 35.5, QED 0.89
Compound (SMILES): COc1cnc(-c2ccccn2)nc1NCCCc1ccccc1
InChIKey: SGCAPOOBNSEFBI-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 320.4, ALogP 3.59, HBA 5, HBD 1, PSA 59.93, QED 0.67
Compound (SMILES): Cc1cc(N2CCC(C3c4c(F)cccc4-c4cncn43)CC2)ccc1-c1cnn(C)c1
InChIKey: ILDDTQOAULOQBC-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 expressed in Escherichia coli Rosetta measured after 1 hr by microplate reader analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 427.53, ALogP 5.22, HBA 5, HBD 0, PSA 38.88, QED 0.45
Compound (SMILES): CCc1cc(F)c2nc(N3CCC(N[C@H]4CCCOC4)CC3)c(-c3nc(C)no3)cc2c1
InChIKey: NWDCTXUFRKENTN-IBGZPJMESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at GAL4-VP16-fused KOR (unknown origin) expressed in human U2OS cells co-expressing Tango-OPRK1-BLA assessed as inhibition of U-50488-induced beta-arrestin migration after 4 hrs by FRET assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 439.54, ALogP 4.03, HBA 7, HBD 1, PSA 76.31, QED 0.64
Compound (SMILES): Cc1cc2ccnc(Nc3ccc(Oc4ccnc(N)c4I)c(F)c3)c2c(=O)n1-c1ccc(F)cc1F
InChIKey: BWSKRLZWHCNHLB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant His-tagged cMET cytoplasmic domain expressed in baculovirus expression system using biotin as substrate preincubated for 5 mins followed by substrate addition and measured after 30 to 60 mins by HTRF assay
Measurement: IC50 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 615.35, ALogP 6.23, HBA 7, HBD 2, PSA 95.06, QED 0.23
Compound (SMILES): CC1(c2ccc3[nH]c([C@@H](N)CO)nc3c2)CC1
InChIKey: LAPNNRNPQTVSNS-VIFPVBQESA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human Nav1.8 expressed in HEK cells by patch-clamp electrophysiology method
Measurement: IC50 = 593 nM (pChEMBL 6.230000019073486)
Descriptors: MW 231.3, ALogP 1.61, HBA 3, HBD 3, PSA 74.93, QED 0.75
Compound (SMILES): CCCCCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O
InChIKey: XXUSXANYRZRXFY-QURZBVGQSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 1627.87
Compound (SMILES): CCOC1Cc2ccccc2[C@]2(CC[C@@H](N(C)CC3CCCCC3)CC2)O1
InChIKey: IKMGBUAQTLFZNA-UCWUDVSLSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain cortex membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 371.57, ALogP 5.27, HBA 3, HBD 0, PSA 21.7, QED 0.7
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CSCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O
InChIKey: QQEARKHFEWOIGZ-YPIQLYIGSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 1752.89
Compound (SMILES): Cc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2)c2cc([C@]3(O)CC[C@H](O)CC3)cc(C)c2n1
InChIKey: AUAXFMDAMGLOKU-QQQUVDROSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 459.51, ALogP 5.56, HBA 5, HBD 3, PSA 78.27, QED 0.48
Compound (SMILES): CC1(Nc2nc(-c3ccncc3)nc3cnccc23)CC1
InChIKey: KCWQIAOSJJWFIG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 277.33, ALogP 3.05, HBA 5, HBD 1, PSA 63.59, QED 0.8
Compound (SMILES): O=C(NCc1ncccc1F)c1cnn(C2CCN(Cc3nc4ccccc4[nH]3)CC2)c1
InChIKey: DSFQWBBKPSWJKD-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Binding affinity to C-terminal FLAG-tagged human ferroportin expressed in Pichia pastoris assessed as reduction in inhibition of binding of TMR-hepcidin to Fpn incubated for 90 mins by fluorescence polarization assay
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 433.49, ALogP 3.06, HBA 6, HBD 2, PSA 91.73, QED 0.49
Compound (SMILES): CN1CC[C@H]2CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)NCc3ccccc3)N2C(=O)[C@@H](NC(=O)c2cc3cc(C(F)(F)P(=O)(O)O)ccc3[nH]2)C1
InChIKey: FDZKJWBPWZQNAO-LWGQKRLESA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Binding affinity to recombinant human His/SUMO-tagged STAT3 (127 to 688 residues) expressed in Escherichia coli Rosetta (DE3) incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 731.69, ALogP 1.26, HBA 7, HBD 7, PSA 227.26, QED 0.13
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H]4CSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N4)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C3=O)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](C)C(=O)N2
InChIKey: WMHNQMAOLSZGRX-PMCLEXJPSA-N
Target: Kallikrein-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5K2
Assay: Inhibition of KLK4 (unknown origin) expressed in sf9 cells using Ac-FVQR-pNA as substrate preincubated for 30 mins followed by substrate addition and measured for 7 mins by spectrophotometric method
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 3396.78