lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3ccc(Cl)cn3)cc(F)c2F)N=C(N)S[C@@]2(CF)C[C@H]21
InChIKey: UKZKWTZATFOTDT-GDIGMMSISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) using FRET peptide substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by FRET assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 440.88, ALogP 4.27, HBA 5, HBD 2, PSA 80.37, QED 0.74
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCC(N)C4)nc3n2)cc1Br.Cl.Cl
InChIKey: HRFNEYDRAGSQCR-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 29.2 nM (pChEMBL 7.539999961853027)
Descriptors: MW 418.3, ALogP 2.71, HBA 7, HBD 1, PSA 77.91, QED 0.7
Compound (SMILES): COc1cc2c(cc1OCCCN1CCCC1)NC(C1CCCCC1)CN=C2NC1CCN(C(C)C)CC1
InChIKey: KEEFTCVVUFHDAV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of recombinant human G9a using biotinylated-Histone H3 peptide (1 to 21 residues) after 30 mins in presence of SAM by AlphaLISA assay
Measurement: IC50 = 955 nM (pChEMBL 6.019999980926514)
Descriptors: MW 525.78, ALogP 5.14, HBA 7, HBD 2, PSA 61.36, QED 0.44
Compound (SMILES): CC(C)(O)c1cnnn1[C@H]1C[C@@H](C(=O)NC2(C(=O)C(N)=O)CCCCC2)N(C(=O)[C@@H](CNC(=O)OCc2ccccc2)NC(=O)c2ccc3ccccc3c2)C1
InChIKey: QHZXLDKXLNKNOU-YPKYBTACSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of full length His-tagged human HTRA1 using Mca-H20PT as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by spectrofluorometry
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 766.86, ALogP 2.4, HBA 11, HBD 5, PSA 227.94, QED 0.12
Compound (SMILES): CC(C)(NC(=O)c1cn(CCCCCO)c2ncccc12)c1ccccc1
InChIKey: FYNDDROBTGISEJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in AtT-20 cells measured every 2 secs for 2 mins by FLIPR assay
Measurement: EC50 = 467.74 nM (pChEMBL 6.329999923706055)
Descriptors: MW 365.48, ALogP 3.86, HBA 4, HBD 2, PSA 67.15, QED 0.6
Compound (SMILES): Cn1ccc(-c2cncc(CNc3cc(C(=O)Nc4cccc(OC(F)(F)F)c4)ccc3F)c2)n1
InChIKey: IZKVIUJIUTXIRH-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of kinase tracer 178 binding to recombinant human His-tagged DDR1 expressed in baculovirus infected Sf9 cells incubated for 1 hr by TR-FRET based LanthaScreen Eu kinase binding assay
Measurement: IC50 = 4.67 nM (pChEMBL 8.329999923706055)
Descriptors: MW 485.44, ALogP 5.38, HBA 6, HBD 2, PSA 81.07, QED 0.34
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCN(c5cc(N6CCNCC6)ncn5)CC4)cc3n2)cc1Cl
InChIKey: SARKWJCEWMLWMK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 23.1 nM (pChEMBL 7.639999866485596)
Descriptors: MW 535.05, ALogP 3.2, HBA 10, HBD 1, PSA 83.29, QED 0.4
Compound (SMILES): O=C(CC1Cc2ccc(-c3cc(F)cc(OC(F)F)c3)cc2N1S(=O)(=O)c1cccc(C(F)(F)F)c1)N1CCS(=O)(=O)CC1
InChIKey: YOPOGYJNBZJICV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at APC-labeled biotinylated RORgammaT LBD (unknown origin) assessed as induction of biotinylated SRC-1 peptide recruitment incubated for 1 hr by dual FRET assay
Measurement: EC50 = 43.4 nM (pChEMBL 7.360000133514404)
Descriptors: MW 662.63, ALogP 4.88, HBA 6, HBD 0, PSA 101.06, QED 0.33
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O
InChIKey: ZZGALFFMSRICDA-IUBDYMRUSA-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 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 1698.95
Compound (SMILES): CC(=O)NS(=O)(=O)N1CCC(NC(=O)c2cc3c(Cl)c(Cl)ccc3n2C)C(CC(=O)O)C1
InChIKey: WZXDCJUDEWVJAA-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of His6-tagged PHGDH (unknown origin) expressed in Escherichia coli BL21 assessed as effect on NADH fluorescence incubated for 60 mins using 3-PG as substrate in presence of 500 uM NAD+ and PSAT1 by diaphorase and resazurin dye based fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 505.38, ALogP 1.76, HBA 6, HBD 3, PSA 137.81, QED 0.55
Compound (SMILES): O=C(O)c1ccc2c(c1)B(O)OC2
InChIKey: VXDGEAYKTHEYPI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as reduction in CO2 hydration preincubated for 15 mins to 2 hrs by phenol red dye based stopped flow CO2 hydrase assay
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 177.95
Compound (SMILES): Cc1cc(-n2ncc(C(=O)N3CCC(C(F)(F)F)CC3)c2C)[nH]c(=O)n1
InChIKey: HLIMSLMOXMVCJU-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 369.35, ALogP 1.99, HBA 5, HBD 1, PSA 83.88, QED 0.88
Compound (SMILES): COC(=O)c1c(C)c(=O)[nH]c2ccccc12
InChIKey: ZNCUPPCJISULRA-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum IMPDH expressed in Escherichia coli guaB using IMP as substrate incubated for 3 hrs in presence of NAD
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 217.22, ALogP 1.62, HBA 3, HBD 1, PSA 59.16, QED 0.74
Compound (SMILES): O=C(O)CC(Nc1ccc(OCCc2ccc3c(n2)NCCC3)nn1)c1ccc(Cl)cc1
InChIKey: HLCQRNGEUFKGFI-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of recombinant human integrin alphaV (31 to 992 residues) beta6 (22 to 707 residues) expressed in CHO cells preincubated for 15 mins followed by Cy3B-RGD probe addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 453.93, ALogP 4.13, HBA 7, HBD 3, PSA 109.26, QED 0.44
Compound (SMILES): O=C(O)[C@@H]1[C@@H](Cn2nnc3ccccc3c2=O)CC[C@H]1C(=O)c1ccc(OCCC2CCOCC2)cc1
InChIKey: ZGBAPSHWPBXEKN-QFZRFWILSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Biochemical assay (MMP12)
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 505.57, ALogP 3.6, HBA 8, HBD 1, PSA 120.61, QED 0.44
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(NS(C)(=O)=O)c2cn[nH]c2c1
InChIKey: ITJPSWLLFAUHHO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human His-tagged JAK3 expressed in baculovirus using biotin-synthetic peptide as substrate after 20 mins by HTRF assay
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 349.39, ALogP 3.01, HBA 4, HBD 3, PSA 95.08, QED 0.67
Compound (SMILES): COc1ccc(N(CCN2CCNCC2)C(=O)NCCCn2cncc2C)cc1OC
InChIKey: HVRMCYZPCNHHQQ-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of recombinant human N-terminal His6-tagged glutaminyl cyclase (Ala33 to Leu361 residues) expressed in baculovirus infected Sf21 insect cells using H-Gln-AMC hydrobromide as substrate measured in presence of pGAPase by fluorometric assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 430.55, ALogP 1.72, HBA 7, HBD 2, PSA 83.89, QED 0.56
Compound (SMILES): CC(C)(C)Sc1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIKey: DRTHISUFMFDTKE-HTVVRFAVSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Enzyme Assay: The total volume of the ATG7 enzymatic assay is 50 μL and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 0.01% Tween-20, 25 mM NaCl, 5 mM MgCl2, 10 μM ATP, 250 μM GSH, 5 nM ATG3-GST, 5 nM Flag-Gabarap, 100 μM TCEP and 0.15 nM recombinant human His-ATG7 enzyme. The enzymatic reaction mixture, with and without inhibitor, was incubated at 24° C. for 105 min in a 384-well plate before termination with 25 μM of Stop/Detection buffer (0.1M HEPES Hemisodium pH 7.5, 0.05% Tween20, 20 mM EDTA, 410 mM KF, 0.53 nM Europium-Cryptate labeled monoclonal anti-Flag M2 Antibody (CisBio International) and 8.125 μg/ml PHYCOLINK goat anti-GST allophycocyanin (XL-APC) antibody (Prozyme)). After incubation for 2 hours at 24° C., quantification of FRET is performed on the Pherostar (BMG Labtech). Percentage inhibition values at a single concentration or enzyme inhibition (IC50) values are determined from those curves. One skilled in the art will appreciate that the values generated either as percentage inhibition at a single concentration or IC50 values are subject to experimental variation.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 434.5, ALogP -0.86, HBA 12, HBD 4, PSA 188.7, QED 0.43
Compound (SMILES): C[C@](O)(CN1CCc2cc(F)c(-c3ccccc3)cc21)C(=O)Nc1ccc(C#N)c(Cl)c1
InChIKey: ZQBQKENPYVJDHY-VWLOTQADSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in HEK293 cells assessed as inhibition of R1881-induced receptor transactivation after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 449.91, ALogP 4.77, HBA 4, HBD 2, PSA 76.36, QED 0.59
Compound (SMILES): Cc1cc(=O)[nH]c(-n2nc(C)c(CCC(=O)N3CCCCC3C)c2C)n1
InChIKey: QVFFBTJHBUQORW-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 357.46, ALogP 2.21, HBA 5, HBD 1, PSA 83.88, QED 0.91
Compound (SMILES): O=C(c1ccccc1Cl)n1nc(OCCCN2CCCCC2)c2ccccc21
InChIKey: LZRROHVTKKVZEE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine as substrate by Ellman's assay
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 397.91, ALogP 4.63, HBA 5, HBD 0, PSA 47.36, QED 0.57
Compound (SMILES): CC(=O)OC1(C(=O)COC(=O)c2ccco2)CC2CCC3C4C=CC(=O)CC4(C)CCC3C2(C)C1
InChIKey: AQAJRIFORUJTLQ-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 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 482.57, ALogP 4.7, HBA 7, HBD 0, PSA 99.88, QED 0.56
Compound (SMILES): O=C(NNS(=O)(=O)c1ccccc1F)c1cccc(-c2nnco2)c1
InChIKey: WMMOKLBODVCITB-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 = 4630 nM (pChEMBL 5.329999923706055)
Descriptors: MW 362.34, ALogP 1.5, HBA 6, HBD 2, PSA 114.19, QED 0.66
Compound (SMILES): N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2N)O[C@H](CNCc2ccccc2)[C@@H](O)[C@@H]1O
InChIKey: BELYHEUEHQUUGN-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 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 412.49, ALogP -3.28, HBA 10, HBD 8, PSA 189.47, QED 0.24
Compound (SMILES): CN(c1cc2c(C(=O)Nc3cnn(C)c3)cn(Cc3ccc(Cl)c(Cl)c3)c(=O)c2cn1)S(C)(=O)=O
InChIKey: IYYMVVBLQCZTBP-UHFFFAOYSA-N
Target: Fascin (SINGLE PROTEIN), Homo sapiens
UniProt: Q16658
Assay: Binding affinity to human fascin (1 to 493 residues) expressed in Escherichia coli BL21(DE3) pLysS by SPR assay
Measurement: Kd = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 535.41, ALogP 3.13, HBA 8, HBD 1, PSA 119.19, QED 0.41
Compound (SMILES): CNCC(O)CN1CCc2c(cccc2OCc2ccccc2F)C1
InChIKey: TVVBPKCDOXMKJS-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 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 344.43, ALogP 2.34, HBA 4, HBD 2, PSA 44.73, QED 0.81
Compound (SMILES): O=C(O)CCN1c2ccc(Br)cc2C2(CCCCC2)c2cc(Br)ccc21
InChIKey: NBGRPJKURAXCJK-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95069
Assay: Activation of K2P2.1 (unknown origin) expressed in Xenopus oocytes assessed as effect on channel currents at -80 mV holding potential by two-electrode voltage clamp assay
Measurement: EC50 > 38500 nM (pChEMBL 4.414999961853027)
Descriptors: MW 479.21, ALogP 6.39, HBA 2, HBD 1, PSA 40.54, QED 0.56
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCN(Cc5ccncc5F)CC4)cc3n2)cc1Cl
InChIKey: ZJLZHOBTEZFBIF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 481.96, ALogP 4.53, HBA 7, HBD 0, PSA 55.13, QED 0.4
Compound (SMILES): CC(=O)N1N=C(c2ccc(Cl)cc2)CC1c1cccc(OS(N)(=O)=O)c1
InChIKey: JOJWCXZGPJMGIO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibitory constant incubated for 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 2140.9 nM (pChEMBL 5.670000076293945)
Descriptors: MW 393.85, ALogP 2.62, HBA 5, HBD 1, PSA 102.06, QED 0.86
Compound (SMILES): CCOC(=O)N1CC/C(=C/C#Cc2cccc(C)n2)C1
InChIKey: NDVDBJIRXMBDOD-AUWJEWJLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 using 7-benzyloxy-trifluoromethylcoumarin as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 270.33, ALogP 2.53, HBA 3, HBD 0, PSA 42.43, QED 0.74
Compound (SMILES): COc1ccc2c3ccnc(C)c3n(CCCC(=O)O)c2c1.Cl
InChIKey: UIEXRNRVTDHPCG-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) by FRET-based Lantha-screen Eu kinase binding assay
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 298.34, ALogP 3.37, HBA 4, HBD 1, PSA 64.35, QED 0.78
Compound (SMILES): C=C[C@]1(C)C[C@H](OC(=O)C(=C)CO)[C@@H]2[C@H](OC(=O)[C@H]2CN2CCC[C@H]2C(=O)O)[C@H]1C(=C)CO
InChIKey: RYZSGPDNVNFOCK-SVRDFLEPSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 463.53, ALogP 0.91, HBA 8, HBD 3, PSA 133.6, QED 0.26
Compound (SMILES): CCS(=O)(=O)NC1CCN(c2ccn3cc(-c4cc(Cl)c(OC)cc4OC)nc3c2)CC1
InChIKey: ICJXNVOFRRRFMS-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 9.61 nM (pChEMBL 8.020000457763672)
Descriptors: MW 479, ALogP 3.58, HBA 7, HBD 1, PSA 85.17, QED 0.56
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2cncc(/C=C3\OC(=O)NC3=O)c2)cc1
InChIKey: WUVIMTDBONSKKB-AUWJEWJLSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P78356
Assay: Inhibition of GST-tagged recombinant PI5P4Kbeta (unknown origin) incubated for 1 hr in presence of DPPS and PI5P by ADP-Glo assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 359.36, ALogP 1.73, HBA 6, HBD 2, PSA 114.46, QED 0.8
Compound (SMILES): Cc1cc(NC(=O)Cn2ccc(-c3ccccc3)n2)n(C2CCCCC2)n1
InChIKey: ZIXHBCUZRTYHKT-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Activation of human GIRK1/2 expressed in HEK293 cells co-expressing rat mGlu8 by thallium flux assay
Measurement: EC50 = 511 nM (pChEMBL 6.289999961853027)
Descriptors: MW 363.47, ALogP 4.2, HBA 5, HBD 1, PSA 64.74, QED 0.74
Compound (SMILES): N#Cc1cnccc1C(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: ORVUQUVOQDQWHZ-XGTKUTNFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]-naloxone from mouse MOR expressed in CHO cell membranes by competitive radioligand binding assay
Measurement: Ki = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 472.55, ALogP 2.02, HBA 7, HBD 3, PSA 118.71, QED 0.62
Compound (SMILES): CC(C)Oc1ccc(Sc2nn([C@H]3C[C@H](O)[C@@H](COS(N)(=O)=O)O3)c3ncnc(N)c23)cc1
InChIKey: QYOLGTLFDIVFPT-RRFJBIMHSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 496.57, ALogP 1.22, HBA 12, HBD 3, PSA 177.7, QED 0.41
Compound (SMILES): CCCC(O)CNC(=O)c1ccc2nc(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)n(CC)c2c1
InChIKey: MIMHUWNBWDKIBT-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 493.55, ALogP 4.51, HBA 5, HBD 3, PSA 87.38, QED 0.32
Compound (SMILES): CN(Cc1csc(-c2ccccc2)n1)C(=O)C=C1CCN(C#N)C1
InChIKey: OEQPJTODDWDVCN-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 338.44, ALogP 2.88, HBA 5, HBD 0, PSA 60.23, QED 0.64
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)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](C)NC(=O)[C@H](CC(C)C)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)[C@H](C)NC(=O)[C@H](CO)NC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O
InChIKey: HBAVBVZTENCDTN-UATYFJDUSA-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 = 1383 nM (pChEMBL 5.860000133514404)
Descriptors: MW 3558.18
Compound (SMILES): CCOc1ccc(C(CN2CCC(N3CCCCC3)CC2)N2CCN(CCOC)CC2)cc1
InChIKey: FHLWAKJKSJHJEL-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 458.69, ALogP 3.34, HBA 6, HBD 0, PSA 31.42, QED 0.53
Compound (SMILES): COCCN(c1ccc(Cl)cc1)c1cccc2nc(Nc3c(C)cc(Cl)cc3OC)n(C)c12.Cl
InChIKey: CWNWCOHYWIARBH-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of ovine [125I-Tyr0]-CRF from human CRF1 receptor expressed in CHO cell membrane measured after 1.5 hrs by TopCount method
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 485.42, ALogP 6.73, HBA 6, HBD 1, PSA 51.55, QED 0.3
Compound (SMILES): Cc1cc(Cl)c2cc(C(=O)N[C@H](CO)c3ccc([S+]([O-])CC(=O)OC(C)C)cc3)n(C)c2c1
InChIKey: TWMGBXGQEJSXAD-SMAGUSHISA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 250 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 695 nM (pChEMBL 6.159999847412109)
Descriptors: MW 491.01, ALogP 3.66, HBA 6, HBD 2, PSA 103.62, QED 0.37
Compound (SMILES): CSc1ccccc1[C@H]1CCCN1C(=O)CNC(=O)NCc1ccc2c(c1)CCCN2
InChIKey: AWMQVWTUQIZVPZ-OAQYLSRUSA-N
Target: Peptidyl-prolyl cis-trans isomerase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08752
Assay: Inhibition of CypD (unknown origin) PPIase activity using N-Suc-AAPF-p-nitroanilide as substrate preincubated with enzyme for 10 mins followed by chymotrypsin addition and further incubation for 4 mins followed by substrate addition
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 438.6, ALogP 3.93, HBA 4, HBD 3, PSA 73.47, QED 0.6
Compound (SMILES): O[C@@H](C[C@H]1c2c(F)cccc2-c2cncn21)[C@H]1CC[C@@H](O)CC1
InChIKey: YGACXVRLDHEXKY-RBNVPPIJSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of purified human IDO1 using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins by spectrophotometric method
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 316.38, ALogP 2.89, HBA 4, HBD 2, PSA 58.28, QED 0.92
Compound (SMILES): Cc1cc(C)cc(Nc2nc3ncn(-c4c(C)cccc4Cl)c(=O)c3s2)c1
InChIKey: DVSLFZZSFCRFEF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulation of human alpha7 nAChR expressed in Xenopus laevis oocytes assessed as increase in acetylcholine-induced channel current at -90 mV holding potential preincubated for 2 mins followed by co-application with acetylcholine for 10 secs by two-electrode voltage clamp method
Measurement: EC50 = 5020 nM (pChEMBL 5.300000190734863)
Descriptors: MW 396.9, ALogP 5.16, HBA 6, HBD 1, PSA 59.81, QED 0.52
Compound (SMILES): CC(NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C)(c1ccccc1)C(F)(F)F
InChIKey: FAIZUAWLKOHMOP-ZOIXLQFFSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of human type 1 5alpha reductase
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 488.59, ALogP 5.49, HBA 2, HBD 2, PSA 58.2, QED 0.59
Compound (SMILES): O=C(/C=C/c1cccnc1)NCCCCCCc1cccc(S(=O)(=O)Nc2ccccc2)c1
InChIKey: CIOGIAIMCAHRKF-WUKNDPDISA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of recombinant NAMPT (unknown origin) using NAM and PRPP as substrates incubated for 60 mins in presence of NMNAT1 measured at 5 mins interval for 30 mins by WST1 assay
Measurement: IC50 = 10.53 nM (pChEMBL 7.980000019073486)
Descriptors: MW 463.6, ALogP 4.81, HBA 4, HBD 2, PSA 88.16, QED 0.3
Compound (SMILES): O=C(N[C@@H]1CNCC[C@H]1c1ccc(Cl)cc1)c1ccc(-c2cn[nH]c2)o1
InChIKey: SGLSMWIRFLQDKA-JKSUJKDBSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human Akt1 expressed in Escherichia coli using STK Substrate 2-biotin as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 50.3 nM (pChEMBL 7.300000190734863)
Descriptors: MW 370.84, ALogP 3.2, HBA 4, HBD 3, PSA 82.95, QED 0.66
Compound (SMILES): COc1cccc([C@@H](C)NC(=O)c2ccc(-c3cc(C)nc(C)c3)cc2)c1
InChIKey: WBQCULFFYOARKU-QGZVFWFLSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human GST-tagged catalytic ROCK1 expressed in baculovirus system using STK S2 peptide substrate and and 33P-ATP after 60 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.46, ALogP 4.87, HBA 3, HBD 1, PSA 51.22, QED 0.71
Compound (SMILES): C=C(C)c1c(-c2ccccc2)[nH]c2c(C#N)cnn2c1=O
InChIKey: SKMKIWUTRFIVRT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of KDM5A (unknown origin)
Measurement: IC50 = 24.7 nM (pChEMBL 7.610000133514404)
Descriptors: MW 276.3, ALogP 2.59, HBA 4, HBD 1, PSA 73.95, QED 0.78
Compound (SMILES): CCCP(=O)(OCC)N1CCC(Nc2nonc2/C(=N/O)Nc2ccc(F)c(Br)c2)CC1
InChIKey: YPKNRXKRSSLIRV-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells using L-tryptophan as substrate incubated for 48 hrs
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 533.34, ALogP 4.74, HBA 8, HBD 3, PSA 125.11, QED 0.14
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@](C)(NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCCNC(=N)N)CCC/C=C/CCC[C@@](C)(C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)[C@@H](C)O)[C@@H](C)CC)C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: XAXQNIDXRFACHK-HBSDTGEGSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Displacement of Eu-H3/15 from human RXFP3 receptor expressed in CHOK1 cells by time-resolved fluorescent whole cell binding assay
Measurement: Ki = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 2345.79
Compound (SMILES): COc1cccc(/C=C/C(=O)c2ccc(NC(=O)c3cc4cc5cc(C)ccc5nc4s3)cc2)c1
InChIKey: OROYVJGETKQDEB-NTUHNPAUSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of His6-tagged EGFR cytoplasmic domain (645 to 1186 residues) (unknown origin) expressed in baculovirus infected Sf9 insect cells after 10 mins by DELFIA/time-resolved fluorometry
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 478.57, ALogP 6.91, HBA 5, HBD 1, PSA 68.29, QED 0.21
Compound (SMILES): C=CCNC(=S)SCCOc1ccc(Nc2ncc(F)c(Nc3cccc(NC(=O)C=C)c3)n2)cc1
InChIKey: OACHSPHCNOIPNC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant full length BTK expressed in baculovirus in Sf9 insect cells using Poly (4:1 Glu, Tyr) as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 91.7 nM (pChEMBL 7.039999961853027)
Descriptors: MW 524.65, ALogP 5.4, HBA 8, HBD 4, PSA 100.2, QED 0.11
Compound (SMILES): COC(=O)NCCNc1cn2cc(-c3cc(Cl)c(OC)cc3OC)nc2cc1OC
InChIKey: RNTLPVRGCODHNU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 434.88, ALogP 3.45, HBA 8, HBD 2, PSA 95.35, QED 0.52
Compound (SMILES): C=CC(=O)N1CCN(c2ncnc3c2CCN(c2cccc4ccc(O)cc24)C3)CC1
InChIKey: OXCJEOQZAFLZFZ-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant in human NCI-H358 cells assessed as reduction in ERK phosphorylation measured after 3 hrs by Western blot analysis
Measurement: IC50 > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 415.5, ALogP 2.73, HBA 6, HBD 1, PSA 72.8, QED 0.66
Compound (SMILES): CC(C)(O)c1cnnn1[C@H]1C[C@@H](C(=O)NC2(C(=O)C(N)=O)CCCCC2)N(C(=O)C(CC2CC3(CCC3)C2)NC(=O)c2ccc3ccccc3c2)C1
InChIKey: IAIRQJVXVUTWAB-ZLZIOLORSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of full length His-tagged human HTRA1 using Mca-H20PT as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by spectrofluorometry
Measurement: IC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 711.86, ALogP 3.44, HBA 9, HBD 4, PSA 189.61, QED 0.22
Compound (SMILES): CC(=O)Nc1sc2c(c1-c1nc3cnccc3s1)C(C)CNC2
InChIKey: ORUNCHMXUITGIM-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 344.47, ALogP 3.58, HBA 6, HBD 2, PSA 66.91, QED 0.75
Compound (SMILES): CC(C)(C)C(=O)N1CCC1c1ccccc1
InChIKey: YLQQZEBTQNCLNU-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of (14-(2-{[3-({2-{[4-(cyanomethyl)phenyl]amino}-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-4-pyrimidinyl}amino)propyl]amino}-2-oxoethyl)-16,16,18,18-tetramethyl-6,7,7a,8a,9,10,16,18-octahydrobenzo[2''3'']indolizino[8'',7'':5',6']pyrano[3',2':3,4]pyrido-[1,2-a]indol-5-ium-2-sulfonate binding to human GST/His-tagged RIP1 (1 to 375) expressed in baculovirus expression system preincubated for 10 mins followed by fluorescently labeled ATP-competitive ligand addition and measured after 20 mins by fluorescence polarization assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 217.31, ALogP 3.01, HBA 1, HBD 0, PSA 20.31, QED 0.71
Compound (SMILES): CCc1ccc2nc(N3CCC(NCC4CC4)CC3)c(-c3nc(C)no3)cc2c1
InChIKey: GDYCGZVVAHAHGY-UHFFFAOYSA-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 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 391.52, ALogP 4.12, HBA 6, HBD 1, PSA 67.08, QED 0.68
Compound (SMILES): COc1cccc(CCNC(=O)c2c(O)n(-c3ccccc3)c(=S)n(-c3ccccc3)c2=O)c1
InChIKey: FAAJBIQQSAYADA-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topo2alpha incubated for 30 mins by SYBR safe DNA stain based decatenation assay
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 473.55, ALogP 4.04, HBA 7, HBD 2, PSA 85.49, QED 0.4
Compound (SMILES): Cc1cc(NC(=O)Cc2csc(-c3ccccc3)n2)n(C2CCCCC2)n1
InChIKey: TVEVLQJPYIITSD-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Activation of human GIRK1/2 expressed in HEK293 cells co-expressing rat mGlu8 by thallium flux assay
Measurement: EC50 = 1326 nM (pChEMBL 5.880000114440918)
Descriptors: MW 380.52, ALogP 5, HBA 5, HBD 1, PSA 59.81, QED 0.68
Compound (SMILES): Cc1cn(-c2ccc(-c3csc(Nc4c5c(nn4C(C)C)CCCC5)n3)cc2F)cn1
InChIKey: USLVHCPUMCNGMW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing wild-type human APP751 assessed as inhibition of Abeta42 level after 24 hrs by ELISA
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 436.56, ALogP 5.84, HBA 7, HBD 1, PSA 60.56, QED 0.43
Compound (SMILES): CC(=O)c1cccc(C(=O)Nc2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](C)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1
InChIKey: IARWAQVFAWUVLA-NGXVIIRPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 625.72, ALogP 7.08, HBA 6, HBD 1, PSA 71.11, QED 0.2
Compound (SMILES): O=S(=O)(Oc1ccc(-c2ccc3sccc3c2)cc1)c1ccccc1
InChIKey: QTKBERKHOGSNQG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant N-HA-tagged carbonic anhydrase 2 expressed in HEK293T cells using p-nitrophenyl acetate as substrate measured after 30 mins by colorimetric analysis
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 366.46, ALogP 5.34, HBA 4, HBD 0, PSA 43.37, QED 0.46
Compound (SMILES): O=C1N=C(N2CCN(Cc3cccc(B(O)O)c3)CC2)S/C1=C\c1ccc(Cl)c(Cl)c1
InChIKey: ZCKGWOBAJNWRNC-UNOMPAQXSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) expressed in human HEK293 cells using TG-mTMP as substrate after 2 hrs by fluorescence based plate reader assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 476.19
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(C)C)B(O)O)cc1
InChIKey: WODAAEKDWGODOO-MPEZEPLXSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Inhibition of N-terminal His6-sumo-tagged full length Staphylococcus aureus ClpP expressed in Escherichia coli BL2 (DE3) pre-incubated for 10 mins before Suc-LY-AMC addition and measured after 1 hr by fluorescence based assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 505.47
Compound (SMILES): Cc1c(C(=O)N2CC3(C2)CC(F)(F)C3)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: KNVXGKULEQEKIE-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 375.38, ALogP 1.62, HBA 5, HBD 1, PSA 83.88, QED 0.86
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCCNCC4)cc3n2)cc1Cl
InChIKey: YKBRTWHSMFSFFB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 4.33 nM (pChEMBL 8.359999656677246)
Descriptors: MW 386.88, ALogP 3.47, HBA 6, HBD 1, PSA 51.03, QED 0.74
Compound (SMILES): Cn1c(C[N+](C)(C)C/C=C/C(=O)Nc2ccc3ncnc(Nc4cccc(Br)c4)c3c2)ccc1[N+](=O)[O-].[Br-]
InChIKey: QPTSHRVHAWRZBD-HAAWTFQLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of erbB1 (unknown origin) using FRET-capable peptide substrate by FRET assay
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 565.45, ALogP 5.15, HBA 7, HBD 2, PSA 114.98, QED 0.13
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)/C(Cc2ccc(O)c(Br)c2)=N/OC2CCCCO2)cc1
InChIKey: CPSODRKPODIGBJ-XIEYBQDHSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 expressed in Escherichia coli BL21 (DE3) by stopped-flow CO2 hydration assay
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 526.41, ALogP 2.56, HBA 7, HBD 3, PSA 140.31, QED 0.36
Compound (SMILES): CN(C)C(=O)N1CCc2nc(NCC(F)F)c(N3CCC(Oc4ccc(F)cc4F)CC3)nc2C1.O=C(O)C(F)(F)F
InChIKey: ZZNPVHQHVJFKCA-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulation activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Perkin Elmer Lance HTRF Ultrac-AMP assay
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 496.51, ALogP 3.52, HBA 6, HBD 1, PSA 73.83, QED 0.62
Compound (SMILES): C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: YEYGYPPOYYMACR-KVFPGSKLSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Inhibition of LAP binding to human integrin alphavbeta8 receptor after 1 hr by solid-phase binding assay
Measurement: IC50 = 4341 nM (pChEMBL 5.360000133514404)
Descriptors: MW 868.99, ALogP -3.35, HBA 11, HBD 11, PSA 340.44, QED 0.06
Compound (SMILES): C#CCN(C)CCc1nnn(C(C)c2ccccc2)c1C
InChIKey: RHIHTGOLEURFEF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A preincubated for 30 mins followed by p-tyramine hydrochloride addition measured after 30 mins by Amplex red fluorescence based spectrophotometry
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 282.39, ALogP 2.3, HBA 4, HBD 0, PSA 33.95, QED 0.76
Compound (SMILES): CC(C)Oc1ccc(C(=O)Nc2nnc(C3CCCCC3)o2)cc1
InChIKey: QMIDHPHBEQMGSA-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of human AC1 expressed in HEK293 cells assessed as decrease in A23187-stimulated cAMP accumulation preincubated for 30 mins followed by A23187 stimulation and measured after 1 hr by fluorescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 329.4, ALogP 4.16, HBA 5, HBD 1, PSA 77.25, QED 0.89
Compound (SMILES): Cc1c(C(=O)N2CC(c3cncc(F)c3)C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: UPGUSFAMXPGQCD-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 393.38, ALogP 1.29, HBA 7, HBD 1, PSA 101.18, QED 0.57
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-BZOQINTHSA-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 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 3734.22
Compound (SMILES): NC(=S)c1cccc(-c2cn(CC(CO)(C(F)F)C(F)F)c3cc(CO)ccc23)c1
InChIKey: XFZBVVHKINWXSN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 440.46, ALogP 3.94, HBA 4, HBD 3, PSA 71.41, QED 0.37
Compound (SMILES): CCOC(=O)N1CCC(c2cccs2)[S+]([O-])CC1
InChIKey: CWPPMTLFJRBDPE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 bromodomain 1 (unknown origin) expressed in Escherichia coli Bl21(DE3) by PrOF NMR assay
Measurement: Kd = 2600000 nM (pChEMBL 2.5799999237060547)
Descriptors: MW 287.41, ALogP 2.4, HBA 4, HBD 0, PSA 52.6, QED 0.78
Compound (SMILES): COc1cccc(C(=O)N2CCn3nc(-c4ccc(F)cn4)cc3C2)c1
InChIKey: GLJYIZOUAYKZNJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human recombinant mGluR5 expressed in HEK293 cells assessed as L-glutamate-induced intracellular calcium mobilization incubated for 20 mins before L-glutamate addition
Measurement: IC50 = 482 nM (pChEMBL 6.320000171661377)
Descriptors: MW 352.37, ALogP 2.75, HBA 5, HBD 0, PSA 60.25, QED 0.73
Compound (SMILES): CC(=O)O[C@H]1CC[C@](O)(c2ccc3nc(C)nc(N[C@H](C)c4cccc(C(F)(F)F)c4)c3c2)CC1
InChIKey: HUYHXYPWGPJHPM-RFHMVHFQSA-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 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 487.52, ALogP 5.82, HBA 6, HBD 2, PSA 84.34, QED 0.44
Compound (SMILES): COc1ccc(-c2ccc(Nc3cc(=O)n(O)c(=O)n3C)cc2)c(OC)c1
InChIKey: RYEDJJCQUAOJMS-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 nonspecific internal cleavage using HTS1 substrate
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 369.38, ALogP 2.21, HBA 8, HBD 2, PSA 94.72, QED 0.67
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)N3CCNCC3)cc21
InChIKey: TWMGQXHXOLAJQC-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 440.55, ALogP 3.39, HBA 5, HBD 2, PSA 70.39, QED 0.5
Compound (SMILES): Cc1cccc(-n2ccc(OCC(Oc3ccccc3)c3ccccc3)cc2=O)c1
InChIKey: LNKBYGIBGUXVRV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Negative allosteric modulation of rat mGlu3R expressed in HEK cells harboring GIRK assessed as reduction in glutamate-induced thallium flux
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.47, ALogP 5.35, HBA 4, HBD 0, PSA 40.46, QED 0.42
Compound (SMILES): CN(CC(=O)N1CCCC1)C(=O)CCCc1ccccc1
InChIKey: BSCJNYRTNNFUNX-UHFFFAOYSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUR6
Assay: Inhibition of PREP in C57BL/6 mouse cortex homogenate assessed as formation of 7-amido-4-methylcoumarin using Suc-Gly-Pro-amido-4-methylcoumarin as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by fluorometric assay
Measurement: IC50 = 5141 nM (pChEMBL 5.289999961853027)
Descriptors: MW 288.39, ALogP 2.09, HBA 2, HBD 0, PSA 40.62, QED 0.8
Compound (SMILES): Cc1cc(C(F)(F)F)ccc1-c1cc2cn(C(CC(C)C)c3ccc(C(=O)NCCC(=O)O)cc3)nc2cc1Cl
InChIKey: GJTJRKCVVBOIHM-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at full length human recombinant GCGR transfected in HEK293 cells assessed as inhibition of glucagon-stimulated cAMP by by LANCE assay
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 572.03, ALogP 7.52, HBA 4, HBD 2, PSA 84.22, QED 0.22
Compound (SMILES): O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(OS(=O)(=O)c3ccc(C(F)(F)F)cc3)cc2)sc2cc(OS(=O)(=O)c3ccc(C(F)(F)F)cc3)ccc12
InChIKey: WNWQJMPMZHOSSV-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human NPP1 expressed in COS-7 cell membranes assessed as reduction in p-nitrophenol production using pNP-TMP as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured after 35 mins
Measurement: IC50 = 4010 nM (pChEMBL 5.400000095367432)
Descriptors: MW 889.91, ALogP 10.24, HBA 10, HBD 0, PSA 116.28, QED 0.06
Compound (SMILES): C[C@H](NC(=O)C1CCOCC1)c1ccc(NC(=O)N2CC(c3cncc(N)c3)C2)cc1
InChIKey: RYHWYRVOBLNEIA-HNNXBMFYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 using midazolam as substrate incubated for 40 to 130 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 423.52, ALogP 2.9, HBA 5, HBD 3, PSA 109.58, QED 0.69
Compound (SMILES): O=C(CF)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CCc1ccccc1
InChIKey: WTSHMANJKBYANF-IBGZPJMESA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: Inhibition of ATG4B (unknown origin) expressed in HEK293T cells coexpressing HTRA4 and Actin-LC3B-dNGLuc after 24 hrs by luciferase release assay
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 370.42, ALogP 2, HBA 3, HBD 2, PSA 75.27, QED 0.67
Compound (SMILES): CCc1nnc(Nc2ccc(-c3ccc([C@H]4CC[C@H](CC(=O)O)CC4)cc3)nc2)o1
InChIKey: USBPNDBNDAUXMH-WKILWMFISA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of recombinant human his-tagged DGAT1 expressed in Sf9 insect cells using oleoyl-CoA and diolein as substrates incubated for 30 mins by LC/MS/MS analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 406.49, ALogP 5.19, HBA 6, HBD 2, PSA 101.14, QED 0.56
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@@H](CCC(=O)O)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: OITVRKLMHCTFPW-CHAFCVGSSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [177Lu] PP-F11N from CCK2R (unknown origin) transfected in A431 cells incubated for 1 hr at 4 degree C followed by compound washout with PBS buffer using Lu3+ labeled compound by Cobra-2 gamma counter method
Measurement: IC50 = 18.8 nM (pChEMBL 7.730000019073486)
Descriptors: MW 1399.52
Compound (SMILES): Nc1ncnc2c1c(SCC1(O)CCCCC1)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O
InChIKey: IHSQLCQNVATDII-UBEDBUPSSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 490.56, ALogP -0.96, HBA 13, HBD 5, PSA 208.93, QED 0.3