lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)Nc1ncc(CN2CCC3(CCN(c4cc(C)nc(C)c4)C3)C2)s1
InChIKey: IXQVLWJKRQGPGL-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of OGA in HEK293 cells assessed as increase in O-GlcNAcylated protein level by Hoechst staining based microscopic method
Measurement: IC50 = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 385.54, ALogP 3.22, HBA 6, HBD 1, PSA 61.36, QED 0.88
Compound (SMILES): CN1CC2CN(c3cc(C(F)(F)F)ccc3CN3CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC3)CC2C1
InChIKey: GLGGKOKQRXGJIL-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of PLA2G7 derived from human PC3 cell lysates preincubated for 30 mins followed by JW912 addition after 30 mins by gel-based ABPP assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 562.48, ALogP 4.45, HBA 5, HBD 0, PSA 39.26, QED 0.51
Compound (SMILES): Nc1nc(-c2ccc(CO)cc2)nc2sc(-c3ccco3)nc12
InChIKey: RVEWYNPAAMHLSW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human adenosine A3 receptor expressed in CHO cells after 3 hrs by scintillation counting method
Measurement: Ki = 3.58 nM (pChEMBL 8.449999809265137)
Descriptors: MW 324.37, ALogP 3.09, HBA 7, HBD 2, PSA 98.06, QED 0.6
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCCSC[C@@H](C(=O)NCC(=O)N[C@@H](CSCC(=O)NCCOCCOCCOCCNC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: FPBNLTNKIOCIEZ-XHVWRCNQSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at recombinant human Gi/Go-coupled OTR expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 90 mins in presence of 10% FBS by pathhunter assay
Measurement: EC50 = 173.4 nM (pChEMBL 6.760000228881836)
Descriptors: MW 1452.8
Compound (SMILES): CCOP(=O)(CCN1CCN(c2ccn3cc(-c4cc(Cl)c(OC)cc4OC)nc3c2)CC1)OCC
InChIKey: LBSBASRLVUQDEN-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 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 537, ALogP 5.06, HBA 9, HBD 0, PSA 77.77, QED 0.31
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CS)[C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)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](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(N)=O
InChIKey: LPSPYJIJABLINN-KAHLJKDTSA-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 1574.81
Compound (SMILES): Cc1ccc2nc(CSc3nnc(NC(=O)Nc4ccccc4C(F)(F)F)s3)cc(=O)n2c1
InChIKey: VZJJEUDTFJIVFB-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human full length TRKA expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 492.51, ALogP 4.81, HBA 8, HBD 2, PSA 101.28, QED 0.31
Compound (SMILES): CN1CCN(CCCn2cc(-c3ccc(Cl)c(NC(=O)c4coc(N)n4)c3)cn2)CC1
InChIKey: FPYCTBSTQYPWLG-UHFFFAOYSA-N
Target: Bifunctional phosphoribosylaminoimidazole carboxylase/phosphoribosylaminoimidazole succinocarboxamide synthetase (SINGLE PROTEIN), Homo sapiens
UniProt: P22234
Assay: Inhibition of wild type full length human PAICS using CAIR as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by ADP2 tracer-based fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 443.94, ALogP 2.66, HBA 8, HBD 2, PSA 105.45, QED 0.58
Compound (SMILES): CCn1cnc(NC(=O)c2ccc3nc(C(O)(c4ccccc4)c4ccccc4)n(CC)c3c2)c1
InChIKey: SMVWNGLTQBHKAF-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 465.56, ALogP 4.81, HBA 6, HBD 2, PSA 84.97, QED 0.36
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)O)C(C)C
InChIKey: MROPCORVWWCCRN-MFFORQRWSA-N
Target: Sclerostin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQB4
Assay: Inhibition of human sclerostin in MC3T3E1/TetON-Wnt1/STF-Luc#5 cells assessed as sclerostin neutralizing activity by Wnt1-induced TCF/LEF luciferase reporter gene assay
Measurement: EC50 = 34.2 nM (pChEMBL 7.46999979019165)
Descriptors: MW 2784.99
Compound (SMILES): CCn1ncc(-c2nc3c(NC4CC(=O)N(CC(C)C)C4)ncnc3n2C)c1C
InChIKey: CBJZJWGYMFLHTH-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His6-tagged recombinant full length human p110alpha/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 396.5, ALogP 2.22, HBA 8, HBD 1, PSA 93.76, QED 0.69
Compound (SMILES): Cc1[nH]c2c(N3CCCCC3)c(-c3ccccc3)nn2c(=O)c1C1CCCC1
InChIKey: ABTCOOVMLJQABS-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 376.5, ALogP 4.65, HBA 4, HBD 1, PSA 53.4, QED 0.72
Compound (SMILES): Cl.NCc1cc(NCc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)ncn1
InChIKey: QGZCBDAAIARLEV-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 < 100 nM (pChEMBL 7)
Descriptors: MW 401.39, ALogP 3.82, HBA 5, HBD 3, PSA 92.93, QED 0.58
Compound (SMILES): Fc1ccc(-c2nc(C3CCNCC3)sc2-c2ccnc(Nc3cccnn3)n2)cc1
InChIKey: DMISXOXBJIPEBE-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: W7JX98
Assay: Inhibition of Plasmodium falciparum full length N-terminal His-tagged PKG expressed in Escherichia coli RosettaTM 2(DE3) pLysS cells using FAM-GRTGRRNSI-NH2 as substrate preincubated for 30 mins followed by ATP addition and measured after 30 mins by microfluidic mobility shift assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 433.52, ALogP 4.41, HBA 8, HBD 2, PSA 88.51, QED 0.48
Compound (SMILES): Cc1cc(C)cc(Nc2ncc(C(F)(F)F)c(N3Cc4cccc(N(C)S(C)(=O)=O)c4C3)n2)c1
InChIKey: UKNHVDWVRXXYIE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of N-terminal His-tagged recombinant human AXL (473 to end amino acids) expressed by baculovirus in Sf9 cells using axltide substrate and ATP by ADP-Glo luminescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 491.54, ALogP 4.77, HBA 6, HBD 1, PSA 78.43, QED 0.55
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCN(c5ccnc(N6CCN(C)CC6)n5)CC4)cc3n2)cc1Cl
InChIKey: MXBHTPKYFLNJLE-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 = 28.6 nM (pChEMBL 7.539999961853027)
Descriptors: MW 549.08, ALogP 3.54, HBA 10, HBD 0, PSA 74.5, QED 0.36
Compound (SMILES): Cc1c(N2CCN(C)CC2)ccc2c3c(c(=O)oc12)CN(C(=O)c1ccc(NS(C)(=O)=O)c(Cl)c1)CC3
InChIKey: DHJUEJALVPLBJH-UHFFFAOYSA-N
Target: Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P13995
Assay: Inhibition of recombinant MTHFD2 (unknown origin) using THF as substrate incubated for 30 mins in presence of NAD
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 545.06, ALogP 3.08, HBA 7, HBD 1, PSA 103.17, QED 0.5
Compound (SMILES): O=C(CCn1ccnc1)NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1
InChIKey: COAICGQKIWLFGC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 487.92, ALogP 2.81, HBA 7, HBD 2, PSA 109.46, QED 0.53
Compound (SMILES): CNCC(O)CN1CCc2ccc(Br)cc2C1
InChIKey: NVKGOVCEAUQWQN-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 = 5220 nM (pChEMBL 5.28000020980835)
Descriptors: MW 299.21, ALogP 1.39, HBA 3, HBD 2, PSA 35.5, QED 0.88
Compound (SMILES): CCOc1nc2ccc(C#C[C@](C)(O)c3ncc(C)o3)cc2n1-c1ccnc(N)n1
InChIKey: HZWIAHGTTPPVAC-NRFANRHFSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of full length GST-tagged human PRKD1 expressed in Baculovirus expression system using ATP as substrate incubated for 1 to 2 hrs by transcreener ADP assay based fluorescence correlation spectroscopic analysis
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 404.43, ALogP 2.35, HBA 9, HBD 2, PSA 125.11, QED 0.5
Compound (SMILES): O=c1cc(-c2ccc([N+](=O)[O-])cc2)[nH]c2c(-c3ccc(Cl)cc3)c(-c3ccccc3)nn12
InChIKey: RECAGPNORTZVPA-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 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 442.86, ALogP 5.59, HBA 5, HBD 1, PSA 93.3, QED 0.29
Compound (SMILES): Cc1c(C(=O)N2CCN(S(C)(=O)=O)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: GZTICBXICRNKCR-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 405.44, ALogP -0.77, HBA 8, HBD 1, PSA 125.67, QED 0.61
Compound (SMILES): COc1ccc(C(=O)N[C@@H](Cc2cccs2)C(=O)Nc2ccc(S(=O)(=O)NC(C)(C)C)cc2)nc1
InChIKey: FYRGZUDOECBKEF-NRFANRHFSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of USP30 (unknown origin) using ubiquitin-rhodamine 110 as substrate preincubated for 15 mins followed by substrate addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 516.65, ALogP 3.21, HBA 7, HBD 3, PSA 126.49, QED 0.4
Compound (SMILES): CC(C)Cn1cc(NC(=O)N2CCCc3ccccc32)c2ccccc2c1=O
InChIKey: IBWXMASXFYRHSW-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay
Measurement: IC50 = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 375.47, ALogP 4.64, HBA 3, HBD 1, PSA 54.34, QED 0.72
Compound (SMILES): O=S(=O)(NCc1ccccc1)c1ccccc1-c1nnc(S)n1/N=C/c1ccccc1
InChIKey: YAQBNVNYLHGFKP-HZHRSRAPSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as reduction in oxidized TMPD using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by colorimetric assay
Measurement: IC50 = 6450 nM (pChEMBL 5.190000057220459)
Descriptors: MW 449.56, ALogP 3.59, HBA 7, HBD 2, PSA 89.24, QED 0.33
Compound (SMILES): N#Cc1ccc(C(=O)Nc2ccc(F)c([C@]34COC[C@@]3(F)CSC(N)=N4)c2)nc1
InChIKey: CBEJHKWJYXOEBT-RTBURBONSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 expressed in HEK293 cells incubated for 16 to 24 hrs by FRET assay
Measurement: IC50 = 6.66 nM (pChEMBL 8.180000305175781)
Descriptors: MW 415.43, ALogP 2.34, HBA 7, HBD 2, PSA 113.39, QED 0.8
Compound (SMILES): Brc1ccc(OCc2cc(OC[C@@H]3CCCN3)no2)cc1.Cl
InChIKey: TYHKXUCENBAAAI-YDALLXLXSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]-pentazocine from rat brain sigma1 receptor by PDSP assay
Measurement: Ki = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 353.22, ALogP 3.15, HBA 5, HBD 1, PSA 56.52, QED 0.86
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)NCc1cn(-c2ccccc2)nn1)C(=O)NO
InChIKey: DVHVTBAKPCDMNX-FZMZJTMJSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney microsomal APN using L-Leu-p-nitroanilide as substrate after 30 mins
Measurement: IC50 = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 346.39, ALogP 0.99, HBA 6, HBD 4, PSA 121.17, QED 0.44
Compound (SMILES): CC(C)C[C@@H]1NC(=O)CNC(=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: GYEPIDGLKZAHSN-CVIYXSBDSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of human vitronectin binding to human integrin alphavbeta3 receptor after 1 hr by solid-phase binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 805.93, ALogP -3.02, HBA 10, HBD 10, PSA 314.42, QED 0.06
Compound (SMILES): COc1ccc(CCNC(=O)N2CCc3cc(OC)c(OC)cc3C2c2ccccc2Cl)cc1OC
InChIKey: YCJSOCQOEXTAPJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at recombinant rat TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced intracellular calcium accumulation preincubated for 5 mins followed by icilin addition by Fluo-4-AM probe-based spectrofluorimetric assay
Measurement: IC50 = 46100 nM (pChEMBL 4.340000152587891)
Descriptors: MW 511.02, ALogP 5.27, HBA 5, HBD 1, PSA 69.26, QED 0.45
Compound (SMILES): NC(=O)c1cccc(-c2ccc3nc(-c4ccc(Cl)cc4)cn3c2)c1
InChIKey: FZTJCXFXVTYDMA-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at full-length Gal4-fused NOT (unknown origin) expressed in CHO cells by luciferase reporter gene assay
Measurement: EC50 = 1585 nM (pChEMBL 5.800000190734863)
Descriptors: MW 347.81, ALogP 4.42, HBA 3, HBD 1, PSA 60.39, QED 0.6
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCN(C(=O)C5CC5)CC4)cc3n2)cc1Cl
InChIKey: WRRFOIAKVCTFHL-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 = 4.16 nM (pChEMBL 8.380000114440918)
Descriptors: MW 440.93, ALogP 3.73, HBA 6, HBD 0, PSA 59.31, QED 0.6
Compound (SMILES): CC(C)COc1cccc(Cl)c1-c1cc2cnc(N)nc2nc1N1C[C@@H]2[C@@H](N)[C@@H]2C1
InChIKey: SLZBWLWZNBWUBK-QWHZDKJVSA-N
Target: Biotin carboxylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: P37798
Assay: Inhibition of recombinant N-terminal His-tagged Pseudomonas aeruginosa PAO1 biotin carboxylase expressed in Escherichia coli Rosetta(DE3) pLysS cells using biotin as substrate by spectroscopic analysis
Measurement: IC50 <= 15 nM (pChEMBL 7.823999881744385)
Descriptors: MW 424.94, ALogP 3.36, HBA 7, HBD 2, PSA 103.18, QED 0.65
Compound (SMILES): Cc1cc2c(cc1-n1nnc3cc(C(=O)O)cnc31)C(C)(C)CCC2(C)C
InChIKey: BTGXHJYASHRQBD-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXRalpha expressed in African green monkey COS1 cells harboring CRBP2-tk-luc reporter incubated for 18 hrs by steady-glo luciferase reporter gene assay
Measurement: EC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 364.45, ALogP 4.17, HBA 5, HBD 1, PSA 80.9, QED 0.74
Compound (SMILES): COc1ccc(OC)c(-n2cc(-c3ccccc3Sc3ccc([N+](=O)[O-])cc3)nn2)c1
InChIKey: QOVUBKXEGCUYDD-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 H9 cells expressing A3G assessed as inhibition of viral infection measured after 16 hrs by cell-based assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 434.48, ALogP 5.01, HBA 8, HBD 0, PSA 92.31, QED 0.3
Compound (SMILES): Cc1c(Cn2cc(C(=O)c3cncnc3N[C@@H]3C[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]3O)c3cc(F)ccc32)cccc1C(F)(F)F
InChIKey: ZCKFJAREHQZZOB-KTIWIZFTSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of SAE (unknown origin) using recombinant His-tagged human SUMO1 measured after 2 hrs by HTRF assay
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 637.61, ALogP 2.92, HBA 10, HBD 4, PSA 169.66, QED 0.16
Compound (SMILES): CC(=O)N[C@H]1[C@H](Oc2cccc(C(F)(F)F)c2-c2cccc(NS(C)(=O)=O)c2)O[C@H](CO)[C@H](O)[C@@H]1O
InChIKey: RPOJFLNPFLSKOB-QNDFHXLGSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Inhibition of Escherichia coli C-terminal 6x-His-tagged biotinylated FmlH lectin domain expressed in Escherichia coli periplasm assessed as reduction in binding to desialylated bovine submaxillary mucin after 1 hr by ELISA
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 534.51, ALogP 1.07, HBA 8, HBD 5, PSA 154.42, QED 0.35
Compound (SMILES): O=C(CCCOc1ccccc1)Nc1ccc(Br)cn1
InChIKey: VSMNGDLLMZDBMO-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: Activation of Tat-mediated HIV1 transcription in HEK293- FlpIn-FM cells harboring LTR driven CBR reporter co-expressing CMV driven CBG reporter assessed as LTR-driven gene expression incubated for 48 hr using Chroma-Glo substrate by luciferase dual reporter cellular assay
Measurement: EC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 335.2, ALogP 3.64, HBA 3, HBD 1, PSA 51.22, QED 0.82
Compound (SMILES): O=C(NCc1cccnc1)C1CCN(Cc2ccccc2)CC1
InChIKey: LCCWWQQATKKNKK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BuChE in equine serum using Butyrylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 309.41, ALogP 2.61, HBA 3, HBD 1, PSA 45.23, QED 0.92
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2cc(F)c(C(=O)NCCO)cc21
InChIKey: FHDHRZUOFJNWSP-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 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 433.48, ALogP 3.2, HBA 5, HBD 3, PSA 87.38, QED 0.42
Compound (SMILES): CCOc1cc(C(=O)NC2CCNCC2)ccc1Nc1nc(Nc2ccccc2P(C)(C)=O)c2cc[nH]c2n1
InChIKey: BWJGNXWLLYXPBF-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant N-terminal GST-tagged human FAK (327 to 1052 residues) expressed in baculovirus expression system using TK as substrate incubated for 50 mins in presence of ATP and measured after 1 hr by HTRF assay
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 547.6, ALogP 4.57, HBA 8, HBD 5, PSA 133.06, QED 0.19
Compound (SMILES): CCOC(=O)c1[nH]c2cc(Cl)ccc2c1/C=N/NC(=O)Cc1ccc(OC)c(OC)c1
InChIKey: IIBPHBFOHAZVNF-WYMPLXKRSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human recombinant N-terminal His6-tagged 15-LOX1 expressed in Escherichia coli BL21(DE3) using linoleic acid as substrate preincubated for 8 mins followed by substrate addition by UV absorption analysis
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 443.89, ALogP 3.71, HBA 6, HBD 2, PSA 102.01, QED 0.31
Compound (SMILES): FC(F)(F)c1cc(Br)c2nnn(CC3CC3)c2c1
InChIKey: KOFDOVWPZWDRAH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGluR2 expressed in human Chem1 cells assessed as increase in glutamate-induced intracellular calcium influx preincubated for 30 mins followed by glutamate addition by calcium-5 dye based fluorometric assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 320.11, ALogP 3.62, HBA 3, HBD 0, PSA 30.71, QED 0.85
Compound (SMILES): Cc1nc(N/N=C/c2ccccc2O)cc(N2CCOCC2)n1
InChIKey: HOCRATNARREEMH-GZTJUZNOSA-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 313.36, ALogP 1.77, HBA 7, HBD 2, PSA 82.87, QED 0.66
Compound (SMILES): Cl.Cn1c(SCCCNCC2CC2c2cc(F)ccc2OCCF)nnc1-c1ccccc1
InChIKey: JFPQLMHSAZGNCS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from recombinant human D2 receptor stably expressed in fibroblast cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 1502 nM (pChEMBL 5.820000171661377)
Descriptors: MW 458.58, ALogP 4.85, HBA 6, HBD 1, PSA 51.97, QED 0.31
Compound (SMILES): Cn1cc(NC(=O)c2cccc(-c3ccnc(NCC4CC4)c3)n2)c(C(=O)NCc2ccncc2)n1
InChIKey: ZRASKGLAQBRKQL-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human recombinant N-terminal GST-tagged full-length IRAK4 expressed in baculovirus infected Sf9 insect cells using 5FAM-RKRQGSVRRRVH-COOH as substrate in presence of ATP by IMAP fluorescence polarization assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 482.55, ALogP 3.28, HBA 8, HBD 3, PSA 126.72, QED 0.33
Compound (SMILES): COCCN1CCN(C(CN2CCC(Nc3ccccc3)CC2)c2ccccc2)CC1
InChIKey: SKGFAGVKKHYWHF-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 422.62, ALogP 3.57, HBA 5, HBD 1, PSA 30.98, QED 0.67
Compound (SMILES): O=C(CF)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(F)c2ccccc12
InChIKey: COZDKQNJDUPHIX-NRFANRHFSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: Inhibition of ATG4B (unknown origin) using FRETGATE-16 as substrate incubated for 30 mins by FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 410.42, ALogP 2.97, HBA 3, HBD 2, PSA 75.27, QED 0.6
Compound (SMILES): CN1C(=O)COc2ccc(N3CCN(C4CCN(C#N)C4)S3(=O)=O)cc21
InChIKey: KVYSGAILPFXDIF-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 377.43, ALogP -0.04, HBA 6, HBD 0, PSA 97.19, QED 0.67
Compound (SMILES): c1cncc(-c2nc(N3CCCOCC3)c3ccccc3n2)c1
InChIKey: UIWUCSICRPSVKK-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Activation of wild type recombinant human lysosomal beta-glucocerebrosidase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: AC50 = 44140 nM (pChEMBL 4.360000133514404)
Descriptors: MW 306.37, ALogP 2.92, HBA 5, HBD 0, PSA 51.14, QED 0.73
Compound (SMILES): Cl.O=C1c2cccc3cccc(c23)N1CCCCCCN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: RGPRJSBINXTKTD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human dopamine D2L receptor expressed in HEK293 cells incubated for 1 hr by microbeta plate reader method
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 482.46, ALogP 6.49, HBA 3, HBD 0, PSA 26.79, QED 0.34
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cccc(C(=O)NC4(c5ccccn5)CC4)c3)cc12
InChIKey: JZKYEGPUISOCLD-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 1b NS5B RNA dependent RNA polymerase infected in human HuH7 replicon cells after 3 days by luciferase reporter gene assay
Measurement: EC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 505.55, ALogP 6.08, HBA 4, HBD 2, PSA 84.23, QED 0.29
Compound (SMILES): O=C(CCc1csc(Cc2ccccc2)n1)NO
InChIKey: KSQTWVRHOOJJHN-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using fluorogenic HDAC substrate 3 pre-incubated for 30 mins followed by HDAC developer addition and measured after 15 mins by fluorogenic assay
Measurement: IC50 = 1455 nM (pChEMBL 5.840000152587891)
Descriptors: MW 262.33, ALogP 2.17, HBA 4, HBD 2, PSA 62.22, QED 0.64
Compound (SMILES): CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(C)C)[C@@H](C)O)C(C)C
InChIKey: XJNBGZXIRHUPIS-WQRPVWSNSA-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 = 36272 nM (pChEMBL 4.440000057220459)
Descriptors: MW 3457.07
Compound (SMILES): Cc1c(C(=O)N2CCN(S(=O)(=O)c3ccc(C(=O)O)cc3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: KOMOVADWEWUXIM-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 511.52, ALogP 0.36, HBA 9, HBD 2, PSA 162.97, QED 0.39
Compound (SMILES): COCCNC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)c2cccc(OC)c2)cc(N2CCCCC2)c1
InChIKey: LENHFBMFSSMDGV-JHOUSYSJSA-N
Target: Plasmepsin 4 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q17SB2
Assay: Inhibition of Plasmodium falciparum plasmepsin 4 using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins followed by substrate addition and measured every min for 8 to 15 mins by FRET assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 616.8, ALogP 4.29, HBA 7, HBD 4, PSA 112.16, QED 0.19
Compound (SMILES): CCCCCCC(Sc1nc2ccc(NCc3cc(Cl)cc(Cl)c3)cc2s1)C(=O)O
InChIKey: NULRHNFUZMPYBN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Partial agonist activity at Gal4-fused PPARalpha LBD (unknown origin) expressed in HEK293T cells after 14 to 16 hrs by dual-Glo luciferase assay
Measurement: EC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 483.49, ALogP 7.73, HBA 5, HBD 2, PSA 62.22, QED 0.22
Compound (SMILES): CNCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O)[C@@H](C)OC)C(C)C
InChIKey: GQCJLKQQKSHGDL-GMIULXCTSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Agonist activity at human AT1R expressed in HEK293 cells incubated for 60 mins by luminescence based beta-arrestin recruitment assay
Measurement: EC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 928.06, ALogP -2.92, HBA 13, HBD 13, PSA 364.28, QED 0.03
Compound (SMILES): C[C@@H]1c2nnc(-c3ccc4ccccc4n3)n2CCN1C(=O)c1ccc(F)cc1
InChIKey: YKPRLSIENHBXFV-CQSZACIVSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonistic activity against NK3R (unknown origin) expressed in CHO cells assessed as inhibition of NKB-induced intracellular calcium flux by Calcium 4 assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 387.42, ALogP 3.85, HBA 5, HBD 0, PSA 63.91, QED 0.52
Compound (SMILES): Cn1cc(Cl)c2c(Oc3c(F)cc(Nc4cc(Cl)nc(N)n4)cc3F)ccnc21
InChIKey: LQNZFNWBROGUOM-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Biochemical ROCK2 assay
Measurement: IC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 437.24, ALogP 5.07, HBA 7, HBD 2, PSA 90.88, QED 0.43
Compound (SMILES): COC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CC1CCN(C(=O)CCc2ccc(F)cc2)CC1
InChIKey: ZKDLVBSRHDPJRV-PMERELPUSA-N
Target: Transcriptional coactivator YAP1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46937
Assay: Inhibition of YAP1 (unknown origin) assessed as disruption in YAP1/OCT4 interaction by ELISA
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 560.67, ALogP 4.87, HBA 5, HBD 1, PSA 84.94, QED 0.32
Compound (SMILES): O=C(Cn1cnc2c(cnn2C2CCS(=O)(=O)C2)c1=O)Nc1cccc(C(F)(F)F)c1
InChIKey: JCINPOVXFDURCS-UHFFFAOYSA-N
Target: Fascin (SINGLE PROTEIN), Homo sapiens
UniProt: Q16658
Assay: Inhibition of GST-tagged recombinant human fascin 1 expressed in Escherichia coli BL21/DE3 assessed as inhibition of actin fiber growth pre-incubated for 30 mins before polymerized actin addition and followed by Alexa fluro 488 phalloidin addition and measured after 1 hr under dark condition
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 455.42, ALogP 1.61, HBA 8, HBD 1, PSA 115.95, QED 0.64
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)Cn2cc(CO)c(=O)[nH]c2=O)cc1
InChIKey: HILOGQFPJXQMJM-LOSJGSFVSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 9.07 nM (pChEMBL 8.039999961853027)
Descriptors: MW 588.68, ALogP 0.47, HBA 9, HBD 4, PSA 171.03, QED 0.21
Compound (SMILES): O=C(CCn1cccc1)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)CCn5cccc5)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1
InChIKey: VSBGEXSGILMDII-WVTOUMAVSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1b infected in human HuH7 replicon cells assessed as reduction in subgenomic viral RNA replication treated for 2 days followed by compound washout and subsequent compound dosing measured after 1 day by SEAP reporter gene assay
Measurement: EC50 = 0.017 nM (pChEMBL 10.770000457763672)
Descriptors: MW 967.23, ALogP 10.43, HBA 10, HBD 2, PSA 134.46, QED 0.09
Compound (SMILES): c1cc(Nc2nc3ccccc3[nH]2)cc(C2CCCN(c3ncnc4[nH]ccc34)C2)c1
InChIKey: AKUZVTJTTLCFAD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Reversible inhibition of recombinant full-length N-terminal 6-His-tagged human BTK expressed in baculovirus infected Sf21 insect cells using fluorescent-labeled polyGAT peptide as substrate incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 409.5, ALogP 4.96, HBA 5, HBD 3, PSA 85.52, QED 0.39
Compound (SMILES): CCNC(=S)N/N=C/c1ccc(-c2ccc(C(=O)O)cc2)o1
InChIKey: XBUYKNZBZRJCLF-RQZCQDPDSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of PHGDH (unknown origin) assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH by fluorescence based assay
Measurement: IC50 = 35500 nM (pChEMBL 4.449999809265137)
Descriptors: MW 317.37, ALogP 2.46, HBA 4, HBD 3, PSA 86.86, QED 0.45
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1ccc(-c3ccc(NS(=O)(=O)c4ccccc4)cc3)cc1)CC2
InChIKey: ZLHDNJDMVVODDT-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 (unknown origin) expressed in MDCK cells assessed as increase in calcein-AM accumulation after 30 mins by calcein-AM dye based fluorescence assay
Measurement: EC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 514.65, ALogP 5.73, HBA 5, HBD 1, PSA 67.87, QED 0.33
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N2
InChIKey: VZYJWEAYQYFXEV-YJWARTHSSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of recombinant human chymase expressed in Pichia pastoris X-33 cells using NleTDY-pNA as substrate assessed as cleavage of pNA at pH 7.2 and 298 K by spectrophotometry analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 1553.78
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3Cc2ccc(Cl)c(F)c2)n(C)c1=O
InChIKey: UQRBIGXUXYIMBJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 377.81, ALogP 1.64, HBA 7, HBD 0, PSA 65.06, QED 0.68
Compound (SMILES): CC1CC(NCCC(=O)Nc2sc3c(c2-c2nc4cnccc4s2)CCNC3)C1
InChIKey: XBWHBOGLJVGXNV-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 6.301000118255615)
Descriptors: MW 427.6, ALogP 3.78, HBA 7, HBD 3, PSA 78.94, QED 0.56
Compound (SMILES): FC(F)(F)c1cc(Oc2nccn3ccnc23)ccc1-c1cccc2nccn12
InChIKey: NHJDTTMQXSWJTJ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at recombinant human D1 receptor expressed in HEK29T cells assessed as induction of stimulatory G-protein-mediated cAMP accumulation measured after 15 mins by Glosensor-based FLIPR assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 395.34, ALogP 4.86, HBA 6, HBD 0, PSA 56.72, QED 0.44
Compound (SMILES): O=C(O)c1cc(-c2ccccc2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc([N+](=O)[O-])c1
InChIKey: GCARVRRYRBFOAI-DIKXUDHVSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Inhibition of Escherichia coli C-terminal 6x-His-tagged biotinylated FmlH lectin domain expressed in Escherichia coli periplasm assessed as reduction in binding to desialylated bovine submaxillary mucin after 1 hr by ELISA
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 421.36, ALogP 0.14, HBA 9, HBD 5, PSA 179.82, QED 0.32
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4ccc(F)nc4F)ccc3s1)CCNC2
InChIKey: GVGFVZKLGDEWCQ-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 529.64, ALogP 4.58, HBA 8, HBD 3, PSA 88.17, QED 0.22
Compound (SMILES): CCCCCC(=O)/N=c1\c2c3c(ccc2cc2n1CCc1cc4c(cc1-2)OCO4)OCO3
InChIKey: QWXMYTPMMNIZEO-OCEACIFDSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R1S4
Assay: Activation of XBP1 in rat IEC-6 cells assessed as transcriptional activity measured after 48 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 432.48, ALogP 4.33, HBA 6, HBD 0, PSA 71.28, QED 0.57
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(C)=O)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(N)=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](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: UAYQLGNEAVTUHI-TVLSYWAUSA-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 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 2842.4
Compound (SMILES): CCCN(CCc1ccc(NC(=O)CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCCC[C@H](NC(C)=O)C(=O)NCCCC[C@H](NC(C)=O)C(=O)NCCCCCCNC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)cc1)C1CCc2c(O)cccc2C1
InChIKey: OQARJAMVLWZKHI-WDYRZJDSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human D2R
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 1517.1
Compound (SMILES): CCOC(=O)CNCCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(C(C)C)C2
InChIKey: JWNMBBGWPBKSQW-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 486.66, ALogP 4.27, HBA 8, HBD 2, PSA 83.56, QED 0.35
Compound (SMILES): COc1cc(NC(=O)NC2CCC(=O)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NC(C)=O)n1
InChIKey: SNYQSPGQFDKITH-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human N-terminal GST-tagged ALK (1058 to 1620 residues) cytoplasmic domain expressed in baculovirus expression system using srctide as substrate incubated for 1 hr by mobility shift assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 538.01, ALogP 5.22, HBA 8, HBD 5, PSA 146.37, QED 0.26
Compound (SMILES): CCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)NCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: JSRBAUAAZRYHCF-NHDOSASGSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Abz-Ala-Arg-Val-Nle-Tyr(NO2)-Glu-Ala-Nle-NH2 peptide as substrate by FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 767.15, ALogP 10.33, HBA 5, HBD 3, PSA 121.8, QED 0.08
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(OCCO)cc21
InChIKey: MYWKIMRWJPMXRU-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 388.47, ALogP 3.71, HBA 5, HBD 2, PSA 67.51, QED 0.51
Compound (SMILES): Cc1c(C(=O)N2CC[C@H]2c2ccc(F)nc2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: FIXORZFOMWKNPV-AWEZNQCLSA-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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 393.38, ALogP 1.64, HBA 7, HBD 1, PSA 101.18, QED 0.53
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)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)CN)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(C)=O)[C@@H](C)O
InChIKey: AMARASXOWMKQFE-GJELTFFASA-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 = 16205 nM (pChEMBL 4.789999961853027)
Descriptors: MW 3645.25
Compound (SMILES): Cc1cc(C)cc(Oc2nccc(-c3c(C)nnn3C3CCN(C(=N)N)CC3)n2)c1
InChIKey: JJUOVQCHCRJOJP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 1 (unknown origin) expressed in Escherichia coli Bl21(DE3)-pRARE cells by fluorescence anisotropy
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 406.49, ALogP 2.98, HBA 7, HBD 2, PSA 118.83, QED 0.5
Compound (SMILES): Cc1c(N2CCC(Cc3ccccc3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F
InChIKey: DHGSHIKTRHBHIY-LJAQVGFWSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp6-LHRH from human GnRH receptor expressed in CHO-K1 cell membranes incubated for 1 hr by competitive binding assay
Measurement: IC50 = 34.2 nM (pChEMBL 7.46999979019165)
Descriptors: MW 544.65, ALogP 4.8, HBA 6, HBD 1, PSA 73.26, QED 0.35
Compound (SMILES): O=C(O)c1ccccc1-c1cc(=O)n2nc(C(F)(F)F)c(-c3ccc(Cl)cc3)c2[nH]1
InChIKey: YJKMRFQFHSJJTG-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 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 433.77, ALogP 4.73, HBA 4, HBD 2, PSA 87.46, QED 0.49
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)c1cc(-c2ccc(F)c(Cl)c2)cnc1N
InChIKey: MFQUGNJCZZEIQW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulation activity at 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 = 5490 nM (pChEMBL 5.260000228881836)
Descriptors: MW 390.25, ALogP 5.34, HBA 3, HBD 2, PSA 68.01, QED 0.63
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](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](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CC[C@H]1C(=O)N[C@H](CCCCN)C(=O)O)[C@@H](C)O)C(C)C
InChIKey: GNCJOFLIIRVCNT-IUQIJFSMSA-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 <= 100 nM (pChEMBL 7)
Descriptors: MW 1812.07
Compound (SMILES): CCOC(=O)Cc1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)n2)cc1
InChIKey: PSQPYQSESWLEAM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 1 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 402.45, ALogP 2.78, HBA 6, HBD 2, PSA 107.2, QED 0.64
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H](N)CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)O
InChIKey: RICCGCKNBGVHRB-HHLFQHOZSA-N
Target: Sclerostin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQB4
Assay: Inhibition of biotin-labeled human recombinant sclerostin assessed as reduction in sclerostin interaction with LRP-6/Fc incubated overnight by chemiluminescence based Alpha-screen assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 4218.48