lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1cc(-c2cnc3c(-c4csc(C(=O)N[C@@H]5CCC[C@H]5O)c4)cnn3c2)cn1
InChIKey: POKCBXROVPEFOC-IAGOWNOFSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: Inhibition of full-length recombinant human GST-tagged MARK3 expressed in baculovirus expression system using biotinylated-Cdc25C peptide substrate measured after 2 hrs by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 408.49, ALogP 2.5, HBA 8, HBD 2, PSA 97.34, QED 0.54
Compound (SMILES): C#CCNS(=O)(=O)c1ccc(CCN(Cc2cc(F)ccc2OCCC)C(=O)Cc2ccsc2)cc1
InChIKey: BQKFLHKJMAEIPT-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse J774A.1 cells assessed as inhibition of LPS and ATP-induced IL-1beta production pre-stimulated with LPS for 4.5 hrs before compound addition with ATP for 30 mins by ELISA
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 528.67, ALogP 4.4, HBA 5, HBD 1, PSA 75.71, QED 0.33
Compound (SMILES): Cc1cc2c(C(=O)NCC#N)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)CCCC2
InChIKey: BJEDNWJTPINJID-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of His-tagged p97 (unknown origin) in presence of ATP and PNP by UV-transparent microplate assay
Measurement: Ki = 28.1 nM (pChEMBL 7.550000190734863)
Descriptors: MW 450.55, ALogP 4.47, HBA 6, HBD 2, PSA 95.63, QED 0.42
Compound (SMILES): COc1ccc(-c2nnn(CC(=O)Nc3cc(C)nn3C3CCCCC3)n2)cc1
InChIKey: OAHBELSQDGUQDO-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Activation of human GIRK1/2 expressed in HEK293 cells co-expressing rat mGlu8 by thallium flux assay
Measurement: EC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 395.47, ALogP 3, HBA 8, HBD 1, PSA 99.75, QED 0.69
Compound (SMILES): C/C=C1\CN2CCc3c([nH]c4ccccc34)[C@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: VAMJZLUOKJRHOW-CTIOYGLCSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A receptor expressed in CHOK1 cells incubated for 16 hrs followed by forskolin-stimulation and measured after 2 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.46, ALogP 3.74, HBA 4, HBD 1, PSA 54.56, QED 0.39
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CN=[N+]=[N-])C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc1ccc(CN)cc1
InChIKey: HAUFWBDOCGZCSG-KJRYQUSPSA-N
Target: Proteasome subunit beta type-10 (SINGLE PROTEIN), Homo sapiens
UniProt: P40306
Assay: Inhibition of 20S immunoproteasome beta 2 (unknown origin) by cell based ABPP assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 710.9, ALogP 2.83, HBA 8, HBD 5, PSA 225.32, QED 0.08
Compound (SMILES): Cc1ccc(-c2cn(Cc3ccc(-c4cnn(C)c4)cc3)nn2)cc1
InChIKey: VZHPNWDSQYCLOK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) after 1 hrs by ADP-Glo luminescence assay
Measurement: IC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 329.41, ALogP 3.7, HBA 5, HBD 0, PSA 48.53, QED 0.57
Compound (SMILES): COc1ccc(-c2c(CO)n(C)c3c(-c4ccccc4)c(-c4ccccc4)nn3c2=O)cc1
InChIKey: OWOHTZWQNHIMQV-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 437.5, ALogP 4.53, HBA 6, HBD 1, PSA 68.76, QED 0.44
Compound (SMILES): CC1(C)CCN(C(=O)c2cccc(Oc3cc(CN)ncn3)c2)CC1.Cl
InChIKey: ARGZAHKGDUDPGC-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 340.43, ALogP 2.99, HBA 5, HBD 1, PSA 81.34, QED 0.93
Compound (SMILES): O=C(Nc1cccc2[nH]ccc12)c1cc2ccc(I)cc2s1
InChIKey: BAPOBBMTYXSRRJ-UHFFFAOYSA-N
Target: Deoxyhypusine synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49366
Assay: Inhibition of human N-terminal His6-tagged TEV protease site linked DHPS expressed in Escherichia coli BL21 (DE3) assessed as reduction in radiolabelled amino-butylidene incorporation in eIF5A using [3H]Spermidine trichloride as substrate after 90 to 120 mins in presence of eIF5A and 14 uM NAD+ by Topcount scintillation counting method
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 418.26, ALogP 5.24, HBA 2, HBD 2, PSA 44.89, QED 0.43
Compound (SMILES): CNCCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NC[C@@H](C)O)cc21
InChIKey: DKZLSSDWWFVKNH-LJQANCHMSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 458.56, ALogP 2.65, HBA 6, HBD 4, PSA 99.41, QED 0.31
Compound (SMILES): COc1ccc(-c2coc3cc(OCCOCCN4CCCCC4)ccc3c2=O)cc1
InChIKey: ATLHCIRVSZLKAB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of human H3R expressed in methylhistamine-induced human H3-bla U2OS cells incubated for 30 mins by beta-lactamase complementation technology
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 423.51, ALogP 4.35, HBA 6, HBD 0, PSA 61.14, QED 0.48
Compound (SMILES): Cc1c(C(=O)N2CC(C(F)(F)F)CC(C(F)(F)F)C2)cnn1-c1nc2ccsc2c(=O)[nH]1
InChIKey: PZPLISOQINUWDT-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 479.41, ALogP 3.68, HBA 6, HBD 1, PSA 83.88, QED 0.57
Compound (SMILES): Cc1ncc(-c2cccc(N3CCN(c4cnc(N)nc4N)CC3)c2)cn1
InChIKey: NLZHOJOCWCLWFT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR expressed in Escherichia coli BL21 competent cells using DHF as substrate preincubated for 15 mins followed by substrate and NADPH addition and measured after 60 mins by resazurin dye based diaphorase-coupled assay
Measurement: IC50 = 935 nM (pChEMBL 6.03000020980835)
Descriptors: MW 362.44, ALogP 1.73, HBA 8, HBD 2, PSA 110.08, QED 0.72
Compound (SMILES): CCCS(=O)(=O)N1CCN(C(=O)c2cnn(-c3nn4cccc4c(=O)[nH]3)c2C)CC1
InChIKey: QKWZDCUTBZBHRP-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 433.49, ALogP 0.01, HBA 8, HBD 1, PSA 125.67, QED 0.6
Compound (SMILES): O=C(c1cncc(N2CC3CC(C2)N3)c1)N1CCc2ccccc2C1
InChIKey: VIKPJXVYULNEFB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cerebral cortex membrane
Measurement: Ki = 0.031 nM (pChEMBL 10.510000228881836)
Descriptors: MW 334.42, ALogP 1.83, HBA 4, HBD 1, PSA 48.47, QED 0.91
Compound (SMILES): COC(=O)CCCN1CCc2c(sc3nc(-c4c(C)noc4C)[nH]c(=O)c23)C1
InChIKey: VTEXACAUDBDXNV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of GST-tagged BRD4 bromodomain (unknown origin) using biotinylated histone H4KAc peptide (1 to 21 residues) as substrate by HTRF assay
Measurement: IC50 = 5930 nM (pChEMBL 5.230000019073486)
Descriptors: MW 402.48, ALogP 2.57, HBA 8, HBD 1, PSA 101.32, QED 0.65
Compound (SMILES): NC(=O)c1cnc2cc(Cl)c(-c3cccnc3)cc2c1NC1CCOCC1
InChIKey: XCXQCDZGZFSADX-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM phosphorylation at Ser-1981 residue in human HT-29 cells incubated for 1 hr followed by X-ray irradiation by Hoechst staining based fluorescence plate reader analysis
Measurement: IC50 = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 382.85, ALogP 3.64, HBA 5, HBD 2, PSA 90.13, QED 0.72
Compound (SMILES): Clc1ccc(CN2CCOCC2)c(Cl)c1
InChIKey: BJZQKHKNZBGSOX-UHFFFAOYSA-N
Target: Cytochrome P450 2A13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16696
Assay: Binding affinity to full length recombinant truncated non-catalytic N-terminal transmembrane helix containing C-terminal 4xHis tagged human CYP2A13dH expressed in Escherichia coli by HTS assay
Measurement: Kd = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 246.14, ALogP 2.83, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H]2CSCC[C@H](NC(=O)[C@@H](CCCCNC(=O)COCC(=O)NCCCC[C@@H](NC(C)=O)C(=O)N[C@H]3CCSC[C@@H](C(=O)N[C@@H](Cc4ccc(OC)cc4)C(=O)N[C@@H](Cc4ccc5ccccc5c4)C(=O)N[C@@](C)(CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC3=O)NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCC(N)=O)C(=O)N2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)cc1
InChIKey: UJYOOKYBRNTUBA-RLGIXCFVSA-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 3535.97
Compound (SMILES): Cc1csc2[nH]c(=O)n(CCc3ccccc3)c(=O)c12
InChIKey: SYOKKRFHSHMBFO-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2B adenosine receptor expressed in HEK293 cell membranes after 60 mins by radioligand displacement assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 286.36, ALogP 2.3, HBA 4, HBD 1, PSA 54.86, QED 0.8
Compound (SMILES): CCC(C)c1nn(-c2ccc(Cl)cc2)c2nc(C3CC3)cc(C(=O)O)c12
InChIKey: OZINAMPYZYKWJV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human GAL4-fused PPARalpha LBD expressed in human HepG2 cells after 24 hrs by renilla luciferase reporter gene assay
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 369.85, ALogP 5.16, HBA 4, HBD 1, PSA 68.01, QED 0.67
Compound (SMILES): O=C(c1ccc(C(F)(F)F)cc1)c1cc(=O)n(O)c(=O)[nH]1
InChIKey: ZTZUXMWIAWAVKJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase polymerase using deoxynucleotide triphosphates and 18 nucleotide DNA primer annealed to 100 nucleotide DNA template after 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 300.19, ALogP 1.02, HBA 5, HBD 2, PSA 92.16, QED 0.64
Compound (SMILES): CN1CCC(Cn2nc(-c3ccc4cc(OC5CC5)ccc4c3)c3c(N)ncnc32)CC1
InChIKey: KYASUVSAKOTGNF-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of recombinant Toxoplasma gondii CDPK1 using Biotin-C6-PLARTLSVAGLPGKK as substrate after 90 mins in presence of ATP by luciferase reporter gene assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 428.54, ALogP 4.11, HBA 7, HBD 1, PSA 82.09, QED 0.52
Compound (SMILES): COc1ccc2[nH]cc(C3=CCN(Cc4ccco4)CC3)c2c1
InChIKey: JYPYFLTYYNRKCH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human D2S receptor expressed in CHOK1 cell membranes measured after 120 mins
Measurement: Ki = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 308.38, ALogP 4.06, HBA 3, HBD 1, PSA 41.4, QED 0.79
Compound (SMILES): CCOc1cc2c(cc1OC)CCN(C=O)[C@H]2CCc1c[nH]c2ccccc12
InChIKey: QHONGBGYYQWCAI-NRFANRHFSA-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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 378.47, ALogP 4.26, HBA 3, HBD 1, PSA 54.56, QED 0.63
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC1CC2CCC1C2)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)[C@@]1(C)CO1
InChIKey: DBHSDDXPCJTVTM-ULZPBXQNSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of catalytic activity of constitutive proteasome 20s subunit beta5 in human Raji cells incubated for 1 hr by BODIPY(TMR)-NC-005-VS probe based competitive activity based protein profiling assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 656.83, ALogP 4.84, HBA 6, HBD 3, PSA 165.66, QED 0.1
Compound (SMILES): CN(C1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)C1)S(C)(=O)=O
InChIKey: JGPNGJBEAKRZLM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 527.68, ALogP 2.54, HBA 9, HBD 1, PSA 107.55, QED 0.41
Compound (SMILES): CC(=O)Oc1ccc(-c2cc3ccc(OC(C)=O)c(OC(C)=O)c3oc2=O)cc1
InChIKey: FGNDKGSLOSUOSM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine receptor A1 expressed in CHO cell membranes by radioligand competition assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 396.35, ALogP 3.24, HBA 8, HBD 0, PSA 109.11, QED 0.38
Compound (SMILES): Cc1cc(/C=C(\C#N)C(=O)Nc2ccc(O)cc2)c(C)n1-c1ccccc1C(=O)O
InChIKey: AWUFVYPCCHSHMR-SFQUDFHCSA-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 = 36200 nM (pChEMBL 4.440000057220459)
Descriptors: MW 401.42, ALogP 4.04, HBA 5, HBD 3, PSA 115.35, QED 0.34
Compound (SMILES): O=C(CCN[C@H]1COC[C@@H]1O)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2
InChIKey: KMQXKVJKXMOYBF-KBPBESRZSA-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 445.57, ALogP 1.74, HBA 9, HBD 4, PSA 108.4, QED 0.46
Compound (SMILES): Cl.Cl.NCc1cc(Oc2cccc(C(=O)N3C[C@@H](O)[C@H](F)C3)c2)nc(C(F)(F)F)c1
InChIKey: SEQPVQLWJYKMTC-KFWOVWKUSA-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 399.34, ALogP 2.51, HBA 5, HBD 2, PSA 88.68, QED 0.77
Compound (SMILES): Cc1cc(=O)[nH]c(-n2ncc(C(=O)N(C)C3CCc4ccccc43)c2C)n1
InChIKey: JLMVCSCQOLCBQN-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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 363.42, ALogP 2.33, HBA 5, HBD 1, PSA 83.88, QED 0.77
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4cc(F)cnc4OC)ccc3s1)CCNC2
InChIKey: QSGLMCRERHCNOC-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 <= 1000 nM (pChEMBL 6)
Descriptors: MW 541.67, ALogP 4.44, HBA 9, HBD 3, PSA 97.4, QED 0.26
Compound (SMILES): CCOP(=O)(CC)N1CCC(Nc2nonc2/C(=N/O)Nc2ccc(F)c(Br)c2)CC1
InChIKey: MJFLNVUGTBILOS-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells using L-tryptophan as substrate incubated for 48 hrs
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 519.31, ALogP 4.34, HBA 8, HBD 3, PSA 125.11, QED 0.15
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCC(Cc3ccc(Cl)cc3)CC2)cc1C(=O)O)c1cc2ccc(Cl)cc2s1
InChIKey: GPAOYZPDPOMCAJ-UHFFFAOYSA-N
Target: Neurotrypsin (SINGLE PROTEIN), Homo sapiens
UniProt: P56730
Assay: Inhibition of human neurotrypsin
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 567.49, ALogP 7.25, HBA 4, HBD 2, PSA 86.71, QED 0.26
Compound (SMILES): CN(C)C(=O)c1ccc(N(CC(C)(C)C)C(=O)c2ccc(O)cc2O)cc1
InChIKey: KJXWBDJAUBXVCV-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of PDHK2 (unknown origin) by radiometric biochemical kinase assay
Measurement: IC50 = 772 nM (pChEMBL 6.110000133514404)
Descriptors: MW 370.45, ALogP 3.49, HBA 4, HBD 2, PSA 81.08, QED 0.86
Compound (SMILES): Cc1cc(Oc2nccc3occc23)ccc1-c1nc(N)cnc1C
InChIKey: RHEHBUAQMDRKJY-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 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 332.36, ALogP 4.28, HBA 6, HBD 1, PSA 87.06, QED 0.6
Compound (SMILES): CCCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC1=O
InChIKey: BKIDOUNPIDPTIX-RGLBQOMHSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human full length C-terminal HIS/FLAG-tagged HDAC1 expressed in baculovirus sf9 insect cells using Ac-Lys(Ac)-AMC as substrate incubated for 30 mins by fluorimetric assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 637.82, ALogP 3.46, HBA 7, HBD 3, PSA 138.84, QED 0.29
Compound (SMILES): Cc1cc2c(cc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1Cl)OCC(=O)N2
InChIKey: BDGYPZNVQCBGBD-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITSI-labelled BID binding to human MCl-1 (171 to 327 residues) expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 420.8, ALogP 3.8, HBA 4, HBD 2, PSA 84.5, QED 0.79
Compound (SMILES): Br.COc1cc(OC)c(-c2cn3ccc(N4CCCC4)cc3n2)cc1C#N
InChIKey: UACOACPSRVWYMM-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 = 3.71 nM (pChEMBL 8.430000305175781)
Descriptors: MW 348.41, ALogP 3.49, HBA 6, HBD 0, PSA 62.79, QED 0.72
Compound (SMILES): N#Cc1c(NCCCN)sc(C(=O)c2ccc(Br)s2)c1N
InChIKey: RKOJBIGDJNRBJW-UHFFFAOYSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Inhibition of recombinant human MELK expressed in Escherichia coli using ZIPtide as substrate measured after 0.5 hrs by ADP-Glo assay
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 385.31, ALogP 3.02, HBA 7, HBD 3, PSA 104.93, QED 0.52
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc3c4c(c2)OCc2cc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC)c6ccccc6)[nH]5)cc(c2-4)OC3)[nH]1)C(C)C
InChIKey: SQNFBHHUFBYYEC-IXERFSINSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1a H77 infected in human HuH7 replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 828.93, ALogP 6.72, HBA 10, HBD 4, PSA 193.1, QED 0.12
Compound (SMILES): COc1ccc(-c2c(C)[nH]c3c(C4=CCOCC4)c(-c4ccccc4)nn3c2=O)cc1
InChIKey: OGQBQQPJOSXPKI-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 413.48, ALogP 4.48, HBA 5, HBD 1, PSA 68.62, QED 0.54
Compound (SMILES): [O-][S@@+](Cc1cncs1)[C@H](c1ccccc1)c1ccc(Br)cc1
InChIKey: WTQVZZYEGQKTRU-VGSWGCGISA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of wild type human dopamine transporter expressed in HEK293 cells assessed as inhibition of [3H]dopamine reuptake preincubated for 5 mins followed by [3H]dopamine addition and measured after 1 min by liquid scintillation analysis
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 392.34, ALogP 4.94, HBA 3, HBD 0, PSA 35.95, QED 0.58
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)[C@@H](C)O
InChIKey: MKAOAFVAGDXGOL-RNLUVVLZSA-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 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 1572.75
Compound (SMILES): O=C(c1cnn(-c2nc3c(c(=O)[nH]2)CCC3)c1)N1CCC(CC(F)(F)F)CC1
InChIKey: UKLJZUSKXPWEBI-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 395.39, ALogP 2.25, HBA 5, HBD 1, PSA 83.88, QED 0.86
Compound (SMILES): CC(C)N1C(=O)S/C(=C\c2ccc(Sc3nc4ccc(N)cc4[nH]3)o2)C1=O
InChIKey: YFXDTGJKDPDLSB-ZSOIEALJSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of Myc (unknown origin) expressed in HEK293T cells incubated for 16 hrs by firefly/renilla luciferase reporter gene assay
Measurement: IC50 = 4560 nM (pChEMBL 5.340000152587891)
Descriptors: MW 400.49, ALogP 4.33, HBA 7, HBD 2, PSA 105.22, QED 0.5
Compound (SMILES): COc1ccc(CNc2n[nH]c3ccccc23)cc1
InChIKey: RCYVQEBSKGJRGV-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibition of bovine aortic smooth muscle PDE5 using cGMP as substrate incubated for 30 mins in presence of EGTA and [3H]cGMP by liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 253.31, ALogP 3.18, HBA 3, HBD 2, PSA 49.94, QED 0.75
Compound (SMILES): CCOc1cc(C2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(Cc1sccc1C)[C@H](CC)C(=O)N2C
InChIKey: IJNMRIYHRCSVCO-HSZRJFAPSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Displacement of kinase tracer 236 from human N-terminal GST-tagged ALK F1174L mutant (1058 to 1620 residues) after 60 mins by LanthaScreen Eu--kinase binding assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 534.73, ALogP 5.56, HBA 8, HBD 1, PSA 73.83, QED 0.41
Compound (SMILES): COc1cccc(CCC(=O)Oc2ccc(/C=C/C(=O)O)cc2CC=C(C)C)c1
InChIKey: DFEDSIFLBPLNGY-UKTHLTGXSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant human AKR1C3 expressed in Escherichia coli BL21 (D3) using S-tetralol as substrate in presence of NADP+ by UV-spectrophotometric method
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 394.47, ALogP 4.84, HBA 4, HBD 1, PSA 72.83, QED 0.29
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCN(S(=O)(=O)Cc5ccccc5)CC4)cc3n2)cc1Cl
InChIKey: REMJPQKDXYFCAR-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 = 32.2 nM (pChEMBL 7.489999771118164)
Descriptors: MW 527.05, ALogP 4.32, HBA 7, HBD 0, PSA 76.38, QED 0.36
Compound (SMILES): Cc1cc(C(=O)N[C@@H]2CCN(C#N)C2)nn1Cc1ccccn1
InChIKey: AZFOKQFMOPFJSH-CQSZACIVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Fluorescence Intensity Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl.Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mMbeta-mercaptoethanol) to the equivalent of 0.001 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of Ubiquitin-Rhodamine 110 (U-555; Boston Biochem) at a final concentration of 100 nM. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 487 nm; λ Emission 535 nm.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 310.36, ALogP 0.92, HBA 6, HBD 1, PSA 86.84, QED 0.85
Compound (SMILES): Cc1[nH]c2c(-c3ccccc3)c(-c3ccccc3)nn2c(=O)c1-c1ccc(O)c(OCCO)c1
InChIKey: HPXZGXLAQDZXFY-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 453.5, ALogP 4.41, HBA 6, HBD 3, PSA 99.85, QED 0.35
Compound (SMILES): CN1CCC(CNc2cccc3ccc(-c4nnc5c6c(cnn45)N(C)CCO6)nc23)CC1
InChIKey: WZIZMFJEBARBSY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of His tagged human recombinant PIM1 using PIM tide (ARKRRRHPSGPPTA) as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 444.54, ALogP 2.92, HBA 9, HBD 1, PSA 83.71, QED 0.51
Compound (SMILES): O=[N+]([O-])c1c(I)cccc1Oc1ccc(-c2nnco2)cc1
InChIKey: WDSXFPOBWVVWRC-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Inhibition of human TLR8 expressed in HEK293 cells assessed as reduction in R848-induced NFkappaB production incubated for 16 hrs by quanti-blue SEAP assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 409.14, ALogP 4.04, HBA 6, HBD 0, PSA 91.29, QED 0.37
Compound (SMILES): COc1ccc(CCC(=O)Nc2cc(/C=C/C(=O)O)ccc2CC=C(C)C)cc1
InChIKey: QZCNIPPNUYMMDD-OQLLNIDSSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant human AKR1C3 expressed in Escherichia coli BL21 (D3) using S-tetralol as substrate in presence of NADP+ by UV-spectrophotometric method
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 393.48, ALogP 4.87, HBA 3, HBD 2, PSA 75.63, QED 0.47
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc(-n3c4c(c5ncnc(N)c53)CCC4)cc2OC)cn1
InChIKey: LQAORSDZZNLZRV-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 444.5, ALogP 3.08, HBA 8, HBD 2, PSA 117.18, QED 0.47
Compound (SMILES): O=C1C(Cl)=C(N2CCCCC2)C(=O)c2c(O)ccc(O)c21
InChIKey: LNUNFWDRGGXTGH-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Inverse agonist activity at GPR55 in human MDA-MB-231 cells assessed as reduction in cell viability incubated for 24 hrs by MTT assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 307.73, ALogP 2.41, HBA 5, HBD 2, PSA 77.84, QED 0.78
Compound (SMILES): COc1cc(/C=C(\C#N)C(=O)NCCOCCOCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)ccc1OCc1ccc(C(F)(F)F)cc1C(F)(F)F
InChIKey: SJHLGXTZTYFQQR-SYJKBDHJSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Binding affinity to GST-tagged ERRalpha-LBD (unknown origin) using fluorescein-conjugated coactivator PGC-1alpha incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 5.33 nM (pChEMBL 8.270000457763672)
Descriptors: MW 1017.06
Compound (SMILES): COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CC(C)C
InChIKey: JUZUEPSGONCUDA-XZOQPEGZSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity against FPR1 in human neutrophils assessed as calcium mobilization preincubated for 30 mins followed by fMLF addition and measured for 5 sec for 240 sec by fluorometry
Measurement: IC50 = 27700 nM (pChEMBL 4.559999942779541)
Descriptors: MW 449.55, ALogP 3.14, HBA 4, HBD 3, PSA 100.29, QED 0.41
Compound (SMILES): COc1ccc(-c2oc3ccccc3c2C(=O)c2ccc(N(Cc3ccc(F)cc3)Cc3ccc(F)cc3)cc2)cc1
InChIKey: RZEPGTDUDJXOHZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's spectrophotometric method
Measurement: IC50 = 6030 nM (pChEMBL 5.21999979019165)
Descriptors: MW 559.61, ALogP 8.82, HBA 4, HBD 0, PSA 42.68, QED 0.17
Compound (SMILES): CCCCn1cc(-c2ccc(C(=O)N3CCNCC3)c(Cl)c2)n2cncc2c1=O
InChIKey: UVJYIGDMRGRAQU-UHFFFAOYSA-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 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 413.91, ALogP 2.66, HBA 6, HBD 1, PSA 71.64, QED 0.7
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cccc(S(=O)(=O)N2CCC(NC(=O)c3n[nH]cc3NC(=O)C3CCC(F)(F)CC3)CC2)c1.O=C(O)C(F)(F)F
InChIKey: NIMMYMFPIKVTJO-KQGICBIGSA-N
Target: Cyclin-dependent kinase 14/Cyclin-Y (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8ND76
Assay: Inhibition of recombinant GST-tagged human full length CDK14/cyclin Y (2 to end residues) preincubated for 30 mins by Lantha screen eu binding assay
Measurement: IC50 = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 621.71, ALogP 2.81, HBA 7, HBD 4, PSA 156.6, QED 0.3
Compound (SMILES): CN1CCc2oc(=O)n(C(=O)NCCCCc3ccccc3)c2C1
InChIKey: QAEXXNZQOHXGPE-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of human acid ceramidase expressed in HEK293 cells using Rbm14-12 as substrate preincubated for 10 mins followed by substrate addition and measured after 3 hrs by fluorescence assay
Measurement: IC50 = 516 nM (pChEMBL 6.289999961853027)
Descriptors: MW 329.4, ALogP 2.01, HBA 5, HBD 1, PSA 67.48, QED 0.85
Compound (SMILES): CC(C)CCCC(C)CCOc1cc[n+](CC(P(=O)([O-])O)P(=O)(O)O)cc1
InChIKey: KFVZMXLPDLLCIR-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human FPPS using IPP and GPP as substrate
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 423.38, ALogP 2.25, HBA 4, HBD 3, PSA 131, QED 0.35
Compound (SMILES): COc1cc(OCCCN(C)C)c(-c2cn3ccc(N4CCCC4)cc3n2)cc1Cl
InChIKey: PWTVDKUZXNDPRN-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 = 5.31 nM (pChEMBL 8.279999732971191)
Descriptors: MW 428.96, ALogP 4.59, HBA 6, HBD 0, PSA 42.24, QED 0.49
Compound (SMILES): CC(C1=Nc2ccccc2S(=O)(=O)N1c1ccc(F)cc1)n1cnc2c(N)ncnc21
InChIKey: MEDBWGCIKDUFTE-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of His-tagged recombinant human PI3K p110delta/p85alpha using lipid substrate incubated for 2 hrs by ADP-Glo assay
Measurement: IC50 = 628 nM (pChEMBL 6.199999809265137)
Descriptors: MW 437.46, ALogP 3.05, HBA 8, HBD 1, PSA 119.36, QED 0.53
Compound (SMILES): Cc1ccsc1CNC(=O)[C@@]1(O)CCN(c2ccccc2)C1=O
InChIKey: CWYUUSFIFPNKPV-KRWDZBQOSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of recombinant human N-terminal His-tagged MetAP2 (2 to 478 residues) using Met-Ala-Ser as substrate and manganese as co-facor preincubated for 15 mins followed by substrate addition and measured after 45 mins by AAO/horse radish peroxidase enzyme coupled assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 330.41, ALogP 1.84, HBA 4, HBD 2, PSA 69.64, QED 0.84
Compound (SMILES): Cc1cc(-c2ccc(C(=O)[C@@H]3CCCC[C@H]3C(=O)Nc3c(C)nn(C)c3C(N)=O)cc2)n[nH]1
InChIKey: PYWLKLVMYYSPEZ-QZTJIDSGSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of [3H]MK0591 binding to human FLAP expressed in human COS7 cell membranes measured after 60 to 80 mins by microbeta scintillation counting method
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 448.53, ALogP 3.15, HBA 6, HBD 3, PSA 135.76, QED 0.5
Compound (SMILES): O=S(=O)(Nc1ccncn1)c1cc2c(cc1F)[C@@H](N1CC[C@H](C(F)(F)F)C[C@@H]1c1cccnc1)CCO2
InChIKey: GBNGPHUFEORELS-FFZOFVMBSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Displacement of [3H]GX-545 from full length human Nav1.7 VSD4 domain expressed in HEK cell membranes measured after 20 hrs by liquid scintillation counting method
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 537.54, ALogP 4.65, HBA 7, HBD 1, PSA 97.31, QED 0.47
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(CCC(C)O)cc21
InChIKey: MURLQAMQQOSRGU-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 400.52, ALogP 4.65, HBA 4, HBD 2, PSA 58.28, QED 0.47
Compound (SMILES): O=C(Nc1ccccn1)C1=C(O)[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@]3(O)C1
InChIKey: JOSMMVJZGNXVKW-DEDYZTHKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from recombinant human mu-opioid receptor expressed in CHOK1 cells
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 461.52, ALogP 2.41, HBA 7, HBD 4, PSA 115.15, QED 0.55
Compound (SMILES): COc1ccc(C[C@@H](NC(=O)[C@H](C)CS)B(O)O)cc1
InChIKey: PQADIRATANJZTA-BXKDBHETSA-N
Target: Beta-lactamase TEM (SINGLE PROTEIN), Bacteria
UniProt: P62593
Assay: Inhibition of bacterial N-terminal His-tagged TEV protease site linked TEM-1 (24 to 286 amino acids) expressed in Escherichia coli Transetta (DE3) preincubated for 10 mins followed by FC5 fluorescent substrate addition by fluorescence assay
Measurement: Ki = 80720 nM (pChEMBL 4.090000152587891)
Descriptors: MW 297.19
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H]4CSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC3=O)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](C)C(=O)N2
InChIKey: AHQSLVGRHOJLQM-MJADCEIISA-N
Target: Kallikrein-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5K2
Assay: Inhibition of KLK4 (unknown origin) expressed in sf9 cells using Ac-FVQR-pNA as substrate preincubated for 30 mins followed by substrate addition and measured for 7 mins by spectrophotometric method
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 3484
Compound (SMILES): O=C(COc1cc(Cl)cc(Cl)c1)N1CCN(c2cccc([N+](=O)[O-])c2)CC1
InChIKey: YBFYIGOTVSGBLQ-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of C-terminal FLAG tagged human recombinant ATX expressed in insect sf9 cells using FS-3 as substrate measured every 2 mins for 60 mins by FRET assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 410.26, ALogP 3.63, HBA 5, HBD 0, PSA 75.92, QED 0.56
Compound (SMILES): O=C(NCc1ncccc1F)c1coc(CCNCCc2nc3c(F)ccc(F)c3[nH]2)n1
InChIKey: DZAFVPYQVQOQFQ-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 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 444.42, ALogP 2.67, HBA 6, HBD 3, PSA 108.73, QED 0.34
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N3C(=O)OCCC3c3ccc(B(O)O)cc3)c(C3CC3)cc12
InChIKey: YAZKEPOZLAQNAO-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 1a wild-type NS5B RNA dependent RNA polymerase transfected in human HuH7 Lunet replicon cells assessed as reduction in viral replication after 3 days by steady-glo luciferase reporter gene assay
Measurement: EC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 528.35
Compound (SMILES): CC(C)C[C@H](N[C@H](c1ccc(-c2ccc(F)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIKey: IZCFERYAEIDCSD-LEWJYISDSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate preincubated for 2 mins followed by susbtrate addition by fluorescence based analysis
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 447.48, ALogP 5.27, HBA 3, HBD 2, PSA 64.92, QED 0.54
Compound (SMILES): CN(C)CCCNC(=O)c1ccc(-c2cn3c(-c4cccc(Cl)c4)cnc3cn2)cc1
InChIKey: KEHLFPNJJSVMOZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 8432 nM (pChEMBL 5.070000171661377)
Descriptors: MW 433.94, ALogP 4.4, HBA 5, HBD 1, PSA 62.53, QED 0.44
Compound (SMILES): COc1ccc2c(c1)CCCc1c(C(=O)Nc3c(C)n(C)n(-c4ccc(Cl)cc4)c3=O)noc1-2
InChIKey: ZQUHYCBRBBBCIH-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase SMURF1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCE7
Assay: Inhibition of SMURF1 (unknown origin) in presence of E1/E2/Ub mix measured after 45 mins by europium-labeled streptavidin based TR-FRET assay
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 478.94, ALogP 4.54, HBA 7, HBD 1, PSA 91.29, QED 0.46
Compound (SMILES): CSCc1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIKey: PCUHSZCTFUWPTA-WOUKDFQISA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 406.45, ALogP -1.89, HBA 12, HBD 4, PSA 188.7, QED 0.42
Compound (SMILES): COc1ccccc1NC(=O)[C@@H](Cc1ccccc1)NC1=C/C(=N/O)c2ccccc2C1=O
InChIKey: WCPDFNGYZNTGJG-WEHFJGPMSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 using L-tryptophan as substrate incubated under dark conditions measured after 60 mins by fluorescence microplate reader assay
Measurement: IC50 = 8190 nM (pChEMBL 5.090000152587891)
Descriptors: MW 441.49, ALogP 3.79, HBA 6, HBD 3, PSA 100.02, QED 0.38
Compound (SMILES): CCCCCNCC(F)(P(=O)(O)O)P(=O)(O)O
InChIKey: ZBNZAPRZMAAIIX-UHFFFAOYSA-N
Target: Farnesyl diphosphate synthase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q8WS26
Assay: Inhibition of Trypanosoma cruzi FPPS using DMAPP as substrate incubated for 30 mins measured by scintillation counting
Measurement: IC50 = 611 nM (pChEMBL 6.210000038146973)
Descriptors: MW 293.17, ALogP 0.74, HBA 3, HBD 5, PSA 127.09, QED 0.33
Compound (SMILES): C/C(=C(\C#N)C(N)=O)c1ccc(Cl)cc1Cl
InChIKey: MJNZHUHCIXDTLG-TWGQIWQCSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Positive allosteric modulation of GABA-A alpha1beta3gamma2S receptor (unknown origin) expressed in Xenopus laevis oocytes assessed as increase in GABA-induced chloride current after 15 mins at -70 mV holding potential by two-microelectrode voltage clamp method
Measurement: EC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 255.1, ALogP 2.78, HBA 2, HBD 1, PSA 66.88, QED 0.65
Compound (SMILES): CN1C[C@H](Nc2nc3cc[nH]c3c(=O)n2C)C[C@H](c2ccc(Oc3ccccc3)cc2)C1
InChIKey: GVHCILCLTWXBGA-RBUKOAKNSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of biotinylated peptide binding to human GST-tagged PCAF bromodomain expressed in Escherichia coli Rosetta (DE3) measured after 15 hrs by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 429.52, ALogP 3.95, HBA 6, HBD 2, PSA 75.18, QED 0.5
Compound (SMILES): COc1ccc2c(n1)CCN(C(C)=O)C2C(=O)Nc1ccc2c(c1)CCN2Cc1ccccc1OC
InChIKey: LHAWTHGNVBVCQS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY-labeled-5-((2Z)-2-((1-(difluoroboryl)-3,5-dimethyl-1H-pyrrol-2-yl)-methylene)-2H-pyrrol-5-yl)-N-(2-((3,5-difluoro-4-(trimethylsilyl)-phenyl)amino)-1-(4-(methoxymethyl)phenyl)-2-oxoethyl)-pentanamide from human His-tagged RORgammaT after 120 mins by TR-FRET assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 486.57, ALogP 3.75, HBA 6, HBD 1, PSA 84, QED 0.57
Compound (SMILES): Cc1c(-c2ccc(C(N)=O)c3[nH]c4cc(C(C)(C)O)ccc4c23)cccc1N1Cc2ccc(F)cc2C1=O
InChIKey: VVJGEJVGPIRMKO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of His-tagged full length human recombinant BTK expressed in baculovirus using fluoresceinated peptide substrate after 60 mins by fluorescent electrophoretic separation
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 507.57, ALogP 5.92, HBA 3, HBD 3, PSA 99.42, QED 0.28
Compound (SMILES): CCS(=O)(=O)c1ccc2nc(C(O)(c3ccccc3)c3ccccc3)n(C)c2c1
InChIKey: FDWPDBXFQFQSCU-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 406.51, ALogP 3.65, HBA 5, HBD 1, PSA 72.19, QED 0.55
Compound (SMILES): Cl.NCCCCCNCc1ccc(CNC(=O)c2csc3nc[nH]c(=O)c23)cc1
InChIKey: QQSMMVWZEXQONK-UHFFFAOYSA-N
Target: tRNA (guanine-N(1)-)-methyltransferase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HXQ1
Assay: Inhibition of Pseudomonas aeruginosa tRNA (guanine(37)-N1)-methyltransferase (Leu5 to Asp25 residues) expressed in Escherichia coli BL21 (DE3) Rosetta T1R cells assessed as reduction in S-adenosyl-L-homocysteine production preincubated for 15 mins followed by 1.5 uM of tRNALeu(CAG) substrate and SAM addition and measured after 45 mins by MTase-Glo assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 399.52, ALogP 2.13, HBA 6, HBD 4, PSA 112.9, QED 0.39
Compound (SMILES): CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CC(C(F)(F)F)NC2
InChIKey: GITPVZLFZNWVMO-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.45, ALogP 4.56, HBA 5, HBD 2, PSA 54.02, QED 0.67