lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C)n2nc(CCNc3nc4ccccc4n3C)nc2n1
InChIKey: IEGQUTXKSYZVOX-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A using cAMP as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by HTRF detection assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 321.39, ALogP 2.28, HBA 7, HBD 1, PSA 72.93, QED 0.62
Compound (SMILES): CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(C(F)(F)F)cn2)cc2c1cnn2C(C)C
InChIKey: IJJZCKKWMJHZHV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 histone methyltransferase activity of EZH2/EED/SUZ12 protein complex (unknown origin) using histone H3 peptide as substrate (21 to 44 residues) in presence of [3H]-S-adenosylmethionine after 2 hrs by scintillation proximity assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 511.55, ALogP 5.58, HBA 5, HBD 2, PSA 92.67, QED 0.34
Compound (SMILES): N#Cc1ccc(NCc2cc3cc(Cl)ccc3[nH]c2=O)nc1
InChIKey: GWBZGQRLLUJXRH-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human Myc-DDK-tagged IDH1 R132H mutant assessed as reduction in NADPH consumption pre-incubated for 15 mins followed by alpha-ketoglutarate substrate and NADPH addition after 45 mins by diaphorase and resazurin dye based assay
Measurement: IC50 = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 310.74, ALogP 3.06, HBA 4, HBD 2, PSA 81.57, QED 0.78
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(C)=O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: ZZGGXQAFXCPHCR-DKDJEVLZSA-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 = 3457 nM (pChEMBL 5.460000038146973)
Descriptors: MW 2744.26
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)N[C@@H](C(=O)O)C(C)C)C[C@H](NCc2ccc(N(CC)CC)cc2)[C@H]1NC(C)=O
InChIKey: YXNYSVOOWGGNQU-KUXCXQDQSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A virus (A/goose/Guangdong/SH7/2013(H5N1)) Neuraminidase N1 by using 4-MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 544.74, ALogP 3.63, HBA 6, HBD 4, PSA 120, QED 0.27
Compound (SMILES): O=C(NNS(=O)(=O)c1ccc2ccccc2c1)c1cccc(C(F)(F)F)c1
InChIKey: LTMDQJVIRSYGBF-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 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 394.37, ALogP 3.48, HBA 3, HBD 2, PSA 75.27, QED 0.67
Compound (SMILES): CCNC(=O)[C@H]1CC(=O)[C@@]2(C)CC[C@@H]3c4ccc(OCCCN5CCC(F)CC5)cc4CC[C@H]3[C@H]12
InChIKey: STCAZOUTSRLMGA-YFGKGCBZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]methyl- N-alpha methylhistamine dihydrochloride from human recombinant H3 receptor expressed in CHOK1 cells measured after 30 mins by liquid scintillation counter method
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 484.66, ALogP 4.68, HBA 4, HBD 1, PSA 58.64, QED 0.57
Compound (SMILES): CCc1cc(NC(=O)c2nccnc2N)ccn1
InChIKey: JTVHFDMEUPVGOW-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant human full length N-terminal GST-fused PKCi (1 to 587 residues) expressed in baculovirus expression system using 5-FAM-RFARKGSLRQKNV as substrate measured after 60 mins by caliper microfluidic mobility shift assay
Measurement: IC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 243.27, ALogP 1.27, HBA 5, HBD 2, PSA 93.79, QED 0.85
Compound (SMILES): CCCCc1ccc(-c2cc(CNCC3CCNCC3)sc2-c2ccc(CCCC)cc2)cc1
InChIKey: QCBSURHRNRBUQF-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant human GST-tagged p300 HAT domain (1195 to 1673 residues) expressed in Escherichia coli BL21 codon plus cells using Histone H3 peptide (1 to 21) and [3H]acetyl-CoA as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 mins by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.76, ALogP 7.86, HBA 3, HBD 2, PSA 24.06, QED 0.28
Compound (SMILES): COC(=O)c1cccc(/C=C/C(=O)c2ccc(O)cc2)c1
InChIKey: ZZCQHDGFTSZZOY-BJMVGYQFSA-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 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 282.3, ALogP 3.07, HBA 4, HBD 1, PSA 63.6, QED 0.53
Compound (SMILES): COCCNC(=O)C#Cc1cc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)ccc1OC
InChIKey: SIEPDFGSIFQXCC-BJKOFHAPSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei PDEB1 catalytic domain (565 to 918 residues) expressed in Escherichia coli BL21 incubated for 20 mins using cAMP as substrate by PDELight HTS cAMP phosphodiesterase Kit based luminometry
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 477.61, ALogP 3.66, HBA 5, HBD 1, PSA 80.23, QED 0.29
Compound (SMILES): O=C(O)c1cc(-c2cn(-c3ccc(Cl)cc3)nn2)ccc1NC(=O)c1sc2ccccc2c1Cl
InChIKey: WJOHNDHMEDGFNH-UHFFFAOYSA-N
Target: Neurotrypsin (SINGLE PROTEIN), Homo sapiens
UniProt: P56730
Assay: Inhibition of human neurotrypsin
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 509.37, ALogP 6.41, HBA 6, HBD 2, PSA 97.11, QED 0.29
Compound (SMILES): COC(=O)c1sc2nc3ccc(C)cc3cc2c1N
InChIKey: KMHZLXYHFQHGRD-UHFFFAOYSA-N
Target: Urea transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97689
Assay: Inhibition of urea transporter B in Sprague-Dawley rat erythrocytes incubated for 6 mins by spectrophotometric analysis based erythrocyte lysis assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 272.33, ALogP 3.13, HBA 5, HBD 1, PSA 65.21, QED 0.69
Compound (SMILES): N#Cc1ccc(CNC(=O)c2csc(CCNCc3nc4ccccc4[nH]3)n2)cn1
InChIKey: FJEWBFAHRDISHV-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as reduction in Fpn-mediated iron efflux incubated overnight by iron regulatory element -driven beta-lactamase reporter gene assay
Measurement: EC50 = 10380 nM (pChEMBL 4.980000019073486)
Descriptors: MW 417.5, ALogP 2.55, HBA 7, HBD 3, PSA 119.38, QED 0.38
Compound (SMILES): CN1C(=O)c2nc(-c3ccccc3)nc(-c3ccccc3)c2C1=O
InChIKey: VIHYQLNAVBSOKL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of rat cortex adenosine A1 receptor using [3H]CCPA measured after 90 mins by liquid scintillation counting method
Measurement: Ki >= 100000 nM (pChEMBL 4)
Descriptors: MW 315.33, ALogP 3.04, HBA 4, HBD 0, PSA 63.16, QED 0.68
Compound (SMILES): Cc1nn2c(=O)cc(-c3ccc([N+](=O)[O-])cc3)[nH]c2c1-c1ccc(S(C)(=O)=O)cc1
InChIKey: ZKCCQSZNBUUGOV-UHFFFAOYSA-N
Target: PH and SEC7 domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: A5PKW4
Assay: Inhibition of N-terminal His-tagged and N-terminal alpha-helix lacking Arf6 (14 to 175 residues) (unknown origin) expressed in Escherichia coli using 20 nM Arf6 in presence of ARNO (50 to 255 residues) incubated for 1 hr by fluorometric high throughput assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 424.44, ALogP 2.98, HBA 7, HBD 1, PSA 127.44, QED 0.4
Compound (SMILES): O=C(O)c1ccc(Nc2nc(-c3ccc4ccccc4c3)cs2)cc1O
InChIKey: HUECFCSRZKSRJF-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of recombinant human GST-tagged CK2alpha in presence of ATP by radiometric kinase assay relative to control
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 362.41, ALogP 5.11, HBA 5, HBD 3, PSA 82.45, QED 0.47
Compound (SMILES): COc1ccc(NC(=O)CN2C(=O)NC3(C2=O)c2ccccc2-c2ccccc23)cc1
InChIKey: GXWZTOZOLAZDRX-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of ALR1 (unknown origin) using sodium d-glucoronate as substrate preincubated for 10 mins followed by substrate addition by UV-spectrophotometry analysis
Measurement: IC50 = 24250 nM (pChEMBL 4.619999885559082)
Descriptors: MW 413.43, ALogP 3.11, HBA 4, HBD 2, PSA 87.74, QED 0.64
Compound (SMILES): Fc1ccc(COc2ccccc2CNCc2cccnc2)cc1
InChIKey: NGYHMYYADYNZHX-UHFFFAOYSA-N
Target: N-acetyltransferase Eis (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WFK7
Assay: Inhibition of wild-type Mycobacterium tuberculosis Eis expressed in Escherichia coli BL21(DE3) cells incubated for 5 mins by Ellman's method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 322.38, ALogP 4.09, HBA 3, HBD 1, PSA 34.15, QED 0.71
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3ccc(-c4cnc(N)nc4)cc3s1)CCNC2
InChIKey: LJYCZGBEVCMUQG-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 <= 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 509.66, ALogP 3.27, HBA 10, HBD 4, PSA 127.08, QED 0.25
Compound (SMILES): C/C(=N\NC(=O)c1ccc(S(N)(=O)=O)cc1)c1ccc(N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)cc1
InChIKey: QNSQJCWAEAFSMR-VYVUJPJFSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 expressed in Escherichia coli by stopped flow CO2 hydration assay
Measurement: Ki = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 600.27, ALogP 4.9, HBA 6, HBD 2, PSA 139, QED 0.14
Compound (SMILES): CN1C(N)=N[C@@]2(CCOc3ccc(NC(=O)c4ccc(C#N)cn4)cc32)CS1(=O)=O
InChIKey: BPNSGHKALGEYEE-IBGZPJMESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 catalytic domain preincubated for 30 mins followed by QSY7-EISEVNLDAEFC-Europium-amide substrate addition and measured after 1.5 hrs by HTRF assay
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 426.46, ALogP 0.77, HBA 8, HBD 2, PSA 150.77, QED 0.72
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)c2ccccc2)C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)cc1
InChIKey: VNTGSQXECMTAGV-QKDODKLFSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic-PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 725.11, ALogP 4.57, HBA 6, HBD 4, PSA 142.7, QED 0.13
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCN(C(=O)CCCCNC(=O)OC(C)(C)C)CC4)cc3n2)cc1Cl
InChIKey: IJJRLENUQALMPS-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 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 572.11, ALogP 5.02, HBA 8, HBD 1, PSA 97.64, QED 0.36
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nccc(C34CCOCC3C4)n2)cc1
InChIKey: KJYGQABPFHCAMC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 338.41, ALogP 2.96, HBA 4, HBD 2, PSA 76.14, QED 0.9
Compound (SMILES): COc1c[nH]c(=O)c(Nc2ncc3[nH]c(=O)n([C@@H]4CCOc5c(F)cccc54)c3n2)c1
InChIKey: TXOPCMUBBHFVFI-OAHLLOKOSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human N-terminal His-tagged JAK3 (795 to 1124 residues) expressed in Sf1 cells using PolyGT-Biotin as substrate measured after 3 to 20 hrs by HTRF assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 424.39, ALogP 2.07, HBA 8, HBD 3, PSA 126.92, QED 0.46
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)C(C)C)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCSC)C(=O)NCC(N)=O
InChIKey: KMSKZWFBMQJBJO-VKXFQFOCSA-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 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 1796.27
Compound (SMILES): COc1ccc2cc(C(=O)NCc3cc[nH]c(=O)c3)cnc2c1
InChIKey: LDSXEGZMKUJIFZ-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 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 309.32, ALogP 1.86, HBA 4, HBD 2, PSA 84.08, QED 0.77
Compound (SMILES): CC(C)NC(=O)c1c(O)c2ccncc2[nH]c1=O
InChIKey: HFJTWTAUIITCDF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of full length human KDM5A using biotinylated H2NART(KMe3)QTARKSTGGKAPRKQLA-NTPEG-biotin as substrate after 30 to 40 mins using 1 uM of 2-OG as co-substrate by TR-FRET assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 247.25, ALogP 0.77, HBA 4, HBD 3, PSA 95.08, QED 0.73
Compound (SMILES): N[C@@H](Cn1cc(-c2ccccc2)nn1)C(=O)NCC1CCN(Cc2ccccc2)CC1
InChIKey: AENXTCRONWDKIS-QFIPXVFZSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 5 mins by Ellman's method
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 418.55, ALogP 2.3, HBA 6, HBD 2, PSA 89.07, QED 0.59
Compound (SMILES): O=C(NCc1ncccc1F)c1coc(C2CN(CCc3nc4c(F)cccc4[nH]3)C2)n1
InChIKey: QPWPQDKRKPETAP-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as induction of ferroportin internalization and degradation incubated overnight by FACS assay
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 438.44, ALogP 2.8, HBA 6, HBD 2, PSA 99.94, QED 0.46
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)CN)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: WIVIAQGLUMLJEQ-MZWLSSFYSA-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 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 2989.6
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCN(S(=O)(=O)CCN3CC4CCC(C3)O4)CC2)n1
InChIKey: YAYIEZBRHSWVHB-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human N-terminal p110delta/p85alpha expressed in baculovirus infected Sf9 insect cells using PIP2 as substrate by HTRF assay
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 649.72, ALogP 1.31, HBA 13, HBD 0, PSA 131.28, QED 0.33
Compound (SMILES): Cc1cc2c(cc(C(=O)N[C@H](CO)c3ccc(S(=O)(=O)CC(=O)OCCCO)cc3)n2C)c(Cl)c1Cl
InChIKey: UYUFUKMNKNTVPI-GOSISDBHSA-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 500 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 557.45, ALogP 2.96, HBA 8, HBD 3, PSA 134.93, QED 0.26
Compound (SMILES): O=S(=O)(c1ccccc1)N1Cc2cccc(N3CCN(C4CCC4)CC3)c2C1
InChIKey: FEUOYGFGQUAIGL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in CHO-K1 cells incubated for 3 hrs by scintillation counting analysis
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 397.54, ALogP 3.07, HBA 4, HBD 0, PSA 43.86, QED 0.8
Compound (SMILES): Cl.NCc1cc(Oc2cccc(C(=O)NCCn3cncn3)c2)nc(C(F)(F)F)c1
InChIKey: BFUPWIFXQROUBV-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 406.37, ALogP 2.37, HBA 7, HBD 2, PSA 107.95, QED 0.62
Compound (SMILES): O=C(O)Cc1ccc(Nc2cc(-c3cccc(Cl)c3)nc3c2CCC3)cc1
InChIKey: BEDXUERKUXWCCF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human His6-tagged PDE4B1 UCR1 S133D mutant expressed in baculovirus infected Sf9 insect cells using cAMP as substrate preincubated for 5 to 10 mins followed by substrate addition and measured for 10 mins by yeast myokinase/pyruvate kinase/lactate dehydrogenase-coupled fluorescence assay
Measurement: IC50 = 1642 nM (pChEMBL 5.789999961853027)
Descriptors: MW 378.86, ALogP 5.26, HBA 3, HBD 2, PSA 62.22, QED 0.64
Compound (SMILES): CN(CC(=O)CF)C(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc2ccccc12
InChIKey: PNKSUWWDEJNUPG-QFIPXVFZSA-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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 406.46, ALogP 3.18, HBA 3, HBD 1, PSA 66.48, QED 0.62
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(NC(=O)CN)cc3n2)cc1Cl
InChIKey: BQOHYXWFQJMSNM-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 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 360.8, ALogP 2.57, HBA 6, HBD 2, PSA 90.88, QED 0.73
Compound (SMILES): N#Cc1nc(N2CCOCC2)nc(N(Cc2c(F)cccc2F)C2CCCC2)n1
InChIKey: UMCGEJXMQAFGGC-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 400.43, ALogP 2.81, HBA 7, HBD 0, PSA 78.17, QED 0.76
Compound (SMILES): CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1coc2ccc(C(F)(F)F)cc12
InChIKey: AFQFKDHVGYDZQD-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of GST-tagged human recombinant PASK expressed in Baculovirus based system using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 429.4, ALogP 5.6, HBA 5, HBD 1, PSA 79.46, QED 0.45
Compound (SMILES): COCSc1nc(NCc2ccc(-c3ccccn3)cc2)c2[nH]nc(C(C)C)c2n1
InChIKey: RDUUFFOTGCTUOA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of His-tagged CDK2/Cyclin-E1 (unknown origin) expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured in presence of [gamma-33P]ATP
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 420.54, ALogP 4.85, HBA 7, HBD 2, PSA 88.61, QED 0.24
Compound (SMILES): Cc1ccc2ncnc(C3CCN(C(=O)c4ccc(OC(F)(F)F)cc4)CC3)c2c1
InChIKey: ZPUVUSCQVAGXEJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of His-tagged MAP2K5 activated N-terminal GST-tagged recombinant human ERK5 (1 to 398 residues) expressed in Escherichia coli using biotin-Ahx-PPGDYSTTPGGTLFSTTPGGTRI peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 415.42, ALogP 4.86, HBA 4, HBD 0, PSA 55.32, QED 0.61
Compound (SMILES): C/C=C/Cn1cc(-c2ccc(C(=O)N3CCN(C)CC3)c(Cl)c2)n2cncc2c1=O
InChIKey: LLEASIMCOJYWBW-ONEGZZNKSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Inhibition of BRD9 (unknown origin) using H4 peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by Alphascreen assay
Measurement: IC50 = 557 nM (pChEMBL 6.25)
Descriptors: MW 425.92, ALogP 2.78, HBA 6, HBD 0, PSA 62.85, QED 0.6
Compound (SMILES): Cc1ccc(C)n1-c1cc(C(=O)N/N=C/c2ncc[nH]2)ccc1C(=O)O
InChIKey: RKQCMEBDAJMEKQ-UFFVCSGVSA-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 = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 351.37, ALogP 2.28, HBA 5, HBD 3, PSA 112.37, QED 0.48
Compound (SMILES): COc1ccc2cc(C(=O)N[C@H]3C[C@@H](O)C3)cnc2c1
InChIKey: KDDNQMVHABJHQV-TXEJJXNPSA-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 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 272.3, ALogP 1.5, HBA 4, HBD 2, PSA 71.45, QED 0.89
Compound (SMILES): Cc1c(C(=O)N2CC(N3CCC3)C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: VHUJRSLLSKBWBT-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 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 353.39, ALogP 0.05, HBA 7, HBD 1, PSA 91.53, QED 0.72
Compound (SMILES): COc1ccc(-c2oc3ccccc3c2C(=O)c2ccc(NCC3CC3)cc2)cc1
InChIKey: WBDLNOQITLLLQD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of 3[H]-CP55940 from human recombinant CB1 receptor expressed in HEK293 cell membranes measured after 90 mins
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 397.47, ALogP 6.16, HBA 4, HBD 1, PSA 51.47, QED 0.38
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCN(c5nccc(N6CCN(C(=O)Cc7ccccc7)CC6)n5)CC4)cc3n2)cc1Cl
InChIKey: ICFMKKHUGLHZIU-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 = 31.7 nM (pChEMBL 7.5)
Descriptors: MW 653.19, ALogP 4.68, HBA 10, HBD 0, PSA 91.57, QED 0.24
Compound (SMILES): CC1(C)CC(NC(=O)c2ccc(Nc3ncc([N+](=O)[O-])c(Nc4ccccc4Cl)n3)cc2)CC(C)(C)N1[O]
InChIKey: NXUFRHVUTNXZQT-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin) using kemptide acetate salt as substrate after 30 mins by kinase-Glo luminescence method
Measurement: IC50 = 1.86 nM (pChEMBL 8.729999542236328)
Descriptors: MW 539.02, ALogP 5.62, HBA 8, HBD 3, PSA 145.22, QED 0.26
Compound (SMILES): O=C(NC(=S)NNC(=O)c1ccc(O)cc1O)c1ccccc1
InChIKey: XONNGRHIIOMDMC-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase class 2 (SINGLE PROTEIN), Synechocystis sp. (strain PCC 6803 / Kazusa)
UniProt: Q55664
Assay: Inhibition of recombinant Synechocystis sp. PCC 6803 FBA2 expressed in Escherichia coli BL21 (DE3) using FBP as substrate measured over 5 mins
Measurement: Ki = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 331.35, ALogP 1.05, HBA 5, HBD 5, PSA 110.69, QED 0.42
Compound (SMILES): C[C@@H]1CN(c2c(F)cnc3cc(Cl)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIKey: WLMJFVYZFFEIAV-OCCSQVGLSA-N
Target: 7-alpha-hydroxycholest-4-en-3-one 12-alpha-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNU6
Assay: Inhibition of CYP8B1 in human liver microsomes using 7alpha-hydroxy-4-cholesten-3-one as substrate preincubated followed by substrate addition in presence of NADPH and measured after 45 mins by ESI-MS analysis
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 496.9, ALogP 4.14, HBA 6, HBD 0, PSA 67.15, QED 0.5
Compound (SMILES): Cn1c(C(O)(c2ccccc2F)c2ccccc2F)nc2ccc(C(=O)NCCO)cc21
InChIKey: BVDAUGQHIQAVKE-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 7.300000190734863)
Descriptors: MW 437.45, ALogP 2.86, HBA 5, HBD 3, PSA 87.38, QED 0.43
Compound (SMILES): COc1cc2c(cc1OC)[C@H](CCc1c[nH]c3ccccc13)N(C=O)CC2
InChIKey: PIORUUQSJASDET-FQEVSTJZSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of recombinant human PDE4D catalytic domain using [3H]cAMP as substrate measured after 30 mins by scintillation proximity assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 364.45, ALogP 3.87, HBA 3, HBD 1, PSA 54.56, QED 0.68
Compound (SMILES): Cc1c(N2CCN(Cc3cccc(F)c3C#N)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIKey: RXOSKSVOTWMMON-LJAQVGFWSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity against human GnRH receptor expressed in HEK293 cells co-transfected with pGL4-NFAT promoter AP1-luc assessed as inhibition of 20 nM GnRH-induced NFAT activation pre-incubated for 1 hr before GnRH stimulation and measured after 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 638.64, ALogP 4.56, HBA 8, HBD 1, PSA 100.29, QED 0.28
Compound (SMILES): O=C1NC(=O)C2(CCCc3ccccc32)N1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: VUXUVHNPNINYJZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant ALR2 expressed in Escherichia coli using DL-glyceraldehyde as substrate and NADPH preincubated for 5 mins followed by substrate addition and measured after 30 mins at 2 mins interval by spectrophotometry relative to control
Measurement: IC50 = 34500 nM (pChEMBL 4.460000038146973)
Descriptors: MW 401.4, ALogP 2.07, HBA 6, HBD 1, PSA 126.69, QED 0.48
Compound (SMILES): O=[N+]([O-])c1ccc(CSc2nnc(N3CCOCC3)s2)cc1
InChIKey: HRWVFFSFUSRFEL-UHFFFAOYSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of recombinant Staphylococcus aureus wild type truncated C-terminal His6 tagged Srt A using Abz-Leu-Pro-Glu-Thr-Gly-Lys(Dnp)-NH2 as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by FRET assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 338.41, ALogP 2.58, HBA 8, HBD 0, PSA 81.39, QED 0.47
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: LDSSCYPSBICUEF-JZOPVCQYSA-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 = 1.54 nM (pChEMBL 8.8100004196167)
Descriptors: MW 819.96, ALogP -2.63, HBA 10, HBD 10, PSA 314.42, QED 0.06
Compound (SMILES): N#Cc1cc(O)c(C(=O)N2CCC3(CCC3)C2)c(Cl)c1
InChIKey: MJFZFJPCDGBMLQ-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 290.75, ALogP 2.93, HBA 3, HBD 1, PSA 64.33, QED 0.86
Compound (SMILES): O=S(=O)(NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1)c1ccccc1F
InChIKey: MSZXYSHOTKQCIZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in CHO cell membranes
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 597.5, ALogP 5.88, HBA 7, HBD 1, PSA 93.01, QED 0.26
Compound (SMILES): Cc1c(C(=O)N2CCC(C(F)F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: NKZPGYFHUUBPSV-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 = 1 nM (pChEMBL 9)
Descriptors: MW 376.37, ALogP 1.63, HBA 6, HBD 1, PSA 88.29, QED 0.75
Compound (SMILES): Cl.O=C(O)C1=CCCN(CCO/N=C/c2ccccc2-c2ccc(F)cc2F)C1
InChIKey: UGWDVUZKUKDEJF-KEJAMGHHSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT-1 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA addition and measured after 4 mins by scintillation counting analysis
Measurement: IC50 = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 386.4, ALogP 3.7, HBA 4, HBD 1, PSA 62.13, QED 0.45
Compound (SMILES): COc1ccccc1-c1nnc(-c2ccccc2Sc2ccc([N+](=O)[O-])cc2)o1
InChIKey: LWYQAHVWDIZJMI-UHFFFAOYSA-N
Target: Virion infectivity factor (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate NY5)(HIV-1)
UniProt: P12504
Assay: Antagonist activity against HIV-1 Vif in human MT4 cells assessed as inhibition of viral infection measured after 16 hrs by cell-based assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 405.44, ALogP 5.47, HBA 7, HBD 0, PSA 91.29, QED 0.31
Compound (SMILES): C[C@@H]1C[C@H]2C(=O)OC[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)Nc3ccc4c(c3)CCN4C)C(=O)N3CCC[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N2C1
InChIKey: LOOBPXKRHXUQLM-OTYLKXJLSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Activation of Staphylococcus aureus ClpP expressed in Escherichia coli BL21 (DE3) using BODIPY-FL-casein as substrate by fluorescence based assay
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 798.94, ALogP 1.57, HBA 9, HBD 4, PSA 189.8, QED 0.31
Compound (SMILES): COC(=O)c1cccc(/C=C/C(=O)c2ccc(O)c(C(F)(F)F)c2)c1
InChIKey: IRTWUJOEIWQCHP-FNORWQNLSA-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 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 350.29, ALogP 4.09, HBA 4, HBD 1, PSA 63.6, QED 0.51
Compound (SMILES): CC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N[C@H]1c1ccc(C#N)nc1
InChIKey: PGIVGIFOWOVINL-SFHVURJKSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Bicochemical assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 400.36, ALogP 4.11, HBA 4, HBD 1, PSA 86.09, QED 0.84
Compound (SMILES): COc1ccc(-c2cc(C(=O)NCCCN3CCOCC3)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: RPKVLAADGAFYKB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin) using arachidonic acid as substrate incubated for 10 mins by Ellman's reagent based COX-1/COX-2 ELISA assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 499.59, ALogP 1.65, HBA 8, HBD 2, PSA 128.78, QED 0.43
Compound (SMILES): CCCN1CC#CCN(NC(=O)CN)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](C(N)=O)CCCC1
InChIKey: LKVVBNAMKKWZRA-BUYMHFGQSA-N
Target: Platelet glycoprotein 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07969
Assay: Displacement of [125]-Tyr-Bpa-Ala-Hexarelin from CD36 in Sprague-Dawley rat heart membranes incubated for 60 mins
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 943.12, ALogP 1.39, HBA 9, HBD 10, PSA 281.77, QED 0.09
Compound (SMILES): C[C@](O)(Cn1ccc2c(F)c(-c3ccccc3)ccc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: BWAFDNSBMGZBLB-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 = 1015 nM (pChEMBL 5.989999771118164)
Descriptors: MW 481.45, ALogP 5.73, HBA 4, HBD 2, PSA 78.05, QED 0.36
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(F)C#N)cc21
InChIKey: IQQMZCASRBPVRL-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 7.300000190734863)
Descriptors: MW 385.44, ALogP 4.87, HBA 4, HBD 1, PSA 61.84, QED 0.53
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cccc(-c2cccc(OC)c2)c1
InChIKey: PZJGMDXZXSOKSJ-OAQYLSRUSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 441.53, ALogP 3.21, HBA 5, HBD 3, PSA 107.97, QED 0.15
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)[C@@H](O)[C@H]([C@H]1c3ccccc3-c3cncn31)CC2
InChIKey: LFPGIHOPIHUZBZ-WMQCIHAUSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO in human SW48 cells after 24 hrs by NFK green reagent based assay
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 380.47, ALogP 3.15, HBA 5, HBD 1, PSA 72.19, QED 0.74
Compound (SMILES): O=C(CF)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: QRHGYABXBVODEX-GOSISDBHSA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 372.4, ALogP 2.18, HBA 4, HBD 2, PSA 84.5, QED 0.71
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N(C)[C@@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: QOOBUBMDXULQTH-BOVVMFHJSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]-CCK-8 from human CCK1R expressed in human 1321N1 cell membranes after 2 hrs by SPA assay
Measurement: IC50 = 165.96 nM (pChEMBL 6.78000020980835)
Descriptors: MW 1771.08
Compound (SMILES): CC(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(OCCN)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CC(C)C)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: SQDSXVTUXSJZLG-XRHNBONISA-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 < 10 nM (pChEMBL 8)
Descriptors: MW 1704.94
Compound (SMILES): CC(=O)N1CC2CC(c3ccc(CCOc4cccc(Cl)c4)cc3)=C(C(=O)N(C)CCc3ccccc3)C(C1)N2
InChIKey: YFWUSEPUBOXOCS-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin 2 using Dabcyl-ERNIef:LSFP-EDANS as substrate incubated for 40 mins by FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 558.12, ALogP 5.01, HBA 4, HBD 1, PSA 61.88, QED 0.4
Compound (SMILES): CCOC(=O)c1ccc2[nH]c(-c3ccc(Br)cc3)nc2c1
InChIKey: BSPQFTWRPNXPMH-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 using p53 (379 to 382 residues) conjugated to AMC as substrate incubated for 45 mins in presence of NAD+ by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 345.2, ALogP 4.17, HBA 3, HBD 1, PSA 54.98, QED 0.73
Compound (SMILES): Cc1cc(=O)[nH]c(-n2ncc(C(=O)N3CCOCC3)c2C)n1
InChIKey: HZCVFDQJHIBZJO-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 303.32, ALogP 0.04, HBA 6, HBD 1, PSA 93.11, QED 0.85
Compound (SMILES): CCC(C)NCCC(=O)Nc1sc2c(c1-c1nc3cc(C(F)(F)F)ccc3s1)CCNC2
InChIKey: FHWJHCIWQPIGEF-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 <= 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 482.6, ALogP 5.41, HBA 6, HBD 3, PSA 66.05, QED 0.42
Compound (SMILES): Cc1nn(C)cc1NC(=O)[C@H]1CCCC[C@@H]1C(=O)c1ccc(-c2cc[nH]n2)cc1
InChIKey: BQHSTPGWZQFYTH-ROUUACIJSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in human whole blood assessed as reduction in calcium ionophore-stimulated LTB4 production preincubated for 30 mins followed by calcium ionophore stimulation and measured after 20 mins by EIA
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 391.48, ALogP 3.75, HBA 5, HBD 2, PSA 92.67, QED 0.65
Compound (SMILES): O=C(CCCCCCn1cc(Nc2ncc(Cl)c(Nc3ccc(F)cc3)n2)cn1)NO
InChIKey: JDVCERWFXFQHLD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 using Ulight-CAGAGAIETDKEYYTVKD as substrate measured after 60 mins by LANCE assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 447.9, ALogP 4.41, HBA 8, HBD 4, PSA 116.99, QED 0.2
Compound (SMILES): Cc1c(C(=O)N2CC3(CCCC3)C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: UNEKZUDMDOSUMJ-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 = 1 nM (pChEMBL 9)
Descriptors: MW 352.4, ALogP 1.53, HBA 6, HBD 1, PSA 88.29, QED 0.76
Compound (SMILES): CCc1c(C)n(C)c2c(C#N)cnn2c1=O
InChIKey: SLEOACXKTVIFEP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of KDM5A (unknown origin) using ART(Kme3)QTARKSTGGKAPRKQLA-NovaTagPEG-biotin/1 uM 2-OG as substrate/co-factor by TR-FRET assay
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 216.24, ALogP 0.78, HBA 5, HBD 0, PSA 63.09, QED 0.71
Compound (SMILES): CC(C)C[C@@H](N)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@H](CO)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](CCCNC(=N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCCNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(C)C)C(N)=O
InChIKey: DLALFDXCDBISHE-MHBDANATSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Binding affinity to CXCR4 (unknown origin) expressed in CHO cells measured after 40 mins by 12G5 antibody competition assay
Measurement: IC50 = 502 nM (pChEMBL 6.300000190734863)
Descriptors: MW 2224.61
Compound (SMILES): COc1ncc(Cc2c(C)noc2C)c2c1C[C@]1(c3ccc(F)cc3F)N=C(N)SC[C@@H]1C2
InChIKey: WDOXRAVWGMXDFC-OWJWWREXSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of recombinant BACE2 (unknown origin) using Mca-APP Swedish Lys-Met/Asn-Leu mutant-Dnp quencher as substrate measured at 30 mins interval for 120 mins during 450 mins incubation period by FRET assay
Measurement: IC50 = 43.65 nM (pChEMBL 7.360000133514404)
Descriptors: MW 470.55, ALogP 4.24, HBA 7, HBD 1, PSA 86.53, QED 0.61
Compound (SMILES): Cc1ccc(C)n1-c1cc(C(=O)NCCc2ccc(O)c(O)c2)ccc1C(=O)O
InChIKey: VJDSJBWIBQGYGP-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 = 33400 nM (pChEMBL 4.480000019073486)
Descriptors: MW 394.43, ALogP 3.18, HBA 5, HBD 4, PSA 111.79, QED 0.48
Compound (SMILES): CC(C)(NC(=O)CCCc1ccccc1)C(=O)N1CCCC1
InChIKey: XMAHKDOWEKMMKT-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 = 13510 nM (pChEMBL 4.869999885559082)
Descriptors: MW 302.42, ALogP 2.53, HBA 2, HBD 1, PSA 49.41, QED 0.88
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)CF
InChIKey: HJZAXUZRCQCUIN-JKBKZWBZSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Biological Assay: For exemplary compounds of the disclosure, Ki for inhibition of MALT1 was measured (Table E11). A concentration of 100 nM MALT1 was used for the assay.
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 536.61, ALogP 0.19, HBA 7, HBD 6, PSA 186.94, QED 0.12
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(C)=O
InChIKey: FXJYILAJSRERKQ-DYRZZGSRSA-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 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 477.6, ALogP 3.9, HBA 6, HBD 1, PSA 102.37, QED 0.54
Compound (SMILES): COc1cc(/C=C2\SC(=O)N(C)C2=O)c(Br)cc1NS(=O)(=O)c1ccccn1
InChIKey: TZCOITSFWDMHEB-ZSOIEALJSA-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 >= 10000 nM (pChEMBL 5)
Descriptors: MW 484.35, ALogP 3.32, HBA 7, HBD 1, PSA 105.67, QED 0.65
Compound (SMILES): Oc1ccccc1/C=N/Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: FBDQCWMVYLGHCZ-CPNJWEJPSA-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 385.43, ALogP 0.7, HBA 10, HBD 2, PSA 108.23, QED 0.57
Compound (SMILES): CCNC1=N[C@H]2[C@H](O[C@H](CO)C[C@@H]2O)S1
InChIKey: XIBRBQOZJDMOOG-RULNZFCNSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of recombinant human OGA
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 232.31, ALogP -0.46, HBA 6, HBD 3, PSA 74.08, QED 0.6
Compound (SMILES): COC(=O)CC(=O)Nc1ccc(NC(=O)c2cc(Br)c(Br)[nH]2)c(-c2noc(C)n2)c1
InChIKey: JLTZSOKUYFJVEB-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase using relaxed pNO1 plasmid DNA as substrate incubated for 30 mins by fluorescence assay
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 541.16, ALogP 3.65, HBA 7, HBD 3, PSA 139.21, QED 0.32