lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1ccc(-c2cnc(N)c(-c3ccc4c(c3)C3(CC3)CNC4=O)n2)cc1
InChIKey: QAMKOFOHZRYFJJ-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 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 367.41, ALogP 3.04, HBA 5, HBD 2, PSA 104.69, QED 0.72
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3ccc(-c4cc(F)cnc4OC)cc3s1)CCNC2
InChIKey: IGVVCLPTQRBRNA-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 541.67, ALogP 4.44, HBA 9, HBD 3, PSA 97.4, QED 0.26
Compound (SMILES): N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)C(=O)NC1CCCCC1
InChIKey: YHEWKABWMFLGGM-IZZDOVSWSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (unknown origin) assessed as reduction in demethylation by measuring N6-mA and A level incubated for 2 hrs by HPLC-MS/MS analysis
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 331.33, ALogP 2.36, HBA 6, HBD 3, PSA 136.49, QED 0.25
Compound (SMILES): CCOC(=O)C1=C(CN2CCOC[C@H]2C(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(C)c(F)c1
InChIKey: ZFVHOUHOZUFUMS-HKUYNNGSSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of capsid in HBV infected in human HepG.2.2.15 cells assessed as reduction of HBV DNA incubated for 5 days by quantitative PCR analysis
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 488.54, ALogP 2.28, HBA 9, HBD 2, PSA 113.35, QED 0.57
Compound (SMILES): Nc1nccc(Oc2ccc(Nc3nccc4[nH]cc(-c5ccc(F)cc5)c(=O)c34)cc2F)c1Cl
InChIKey: VFFLZADJYBSNMH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of purified recombinant VEGFR2 kinase domain (unknown origin) using biotin as substrate preincubated for 5 mins followed by substrate addition and measured after 30 to 60 mins in presence of ATP by HTRF assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 491.89, ALogP 6.03, HBA 6, HBD 3, PSA 105.92, QED 0.28
Compound (SMILES): Cc1c(C(=O)N2CCN(C(=O)C34CC(C(=O)O)(C3)C4)CC2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: IUSZERVSNDUNNV-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 466.5, ALogP 0.29, HBA 7, HBD 2, PSA 141.49, QED 0.66
Compound (SMILES): CC(=O)N[C@H]1[C@H](OCCCCCCN=[N+]=[N-])O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@@H](O)[C@@H](CO)O[C@]4(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O4)O3)[C@H]2O)[C@@H]1O
InChIKey: CGZHTDQIIXPKAX-UJBTXCHYSA-N
Target: Sialic acid-binding Ig-like lectin 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y286
Assay: Binding affinity to recombinant human Fc-fused siglec-7 after 1 hr by fluorescence based glycan microarray analysis
Measurement: Kd = 43.3 nM (pChEMBL 7.360000133514404)
Descriptors: MW 1091.04
Compound (SMILES): COc1ccc2c(c1)C(=O)c1nc(C#N)c(C#N)nc1-2
InChIKey: VNEKQHNZUGFLEO-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using Ub-AMC as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 262.23, ALogP 1.44, HBA 6, HBD 0, PSA 99.66, QED 0.66
Compound (SMILES): CC(=O)N1N=C(c2ccc(OS(N)(=O)=O)cc2)CC1c1ccc(C(F)(F)F)cc1
InChIKey: KDPCOXOOFWCXPK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibitory constant incubated for 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 2741.9 nM (pChEMBL 5.559999942779541)
Descriptors: MW 427.4, ALogP 2.99, HBA 5, HBD 1, PSA 102.06, QED 0.81
Compound (SMILES): CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)c(F)c1N
InChIKey: JXVLPDQFZKOEPI-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43525
Assay: Agonist activity at human Kv7.2/Kv7.3 expressed in CHO cells at holding potential of at -85 mV by whole cell patch clamp electrophysiology assay
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 321.33, ALogP 3.73, HBA 4, HBD 3, PSA 76.38, QED 0.73
Compound (SMILES): Cc1c(C)c2ccc(OCC3CCN(Cc4ccc(CO)cc4)CC3)cc2oc1=O
InChIKey: XRVUZLMXGJXDEZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected insect cell microsomes using kynuramine as substrate measured after 30 mins by fluorescence based assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 407.51, ALogP 4.19, HBA 5, HBD 1, PSA 62.91, QED 0.62
Compound (SMILES): Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)C(C)C(=O)O)cc3)n(C)c2c1
InChIKey: IFVQPYRGIVRUCB-KWCCSABGSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 250 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 462.96, ALogP 3.88, HBA 5, HBD 2, PSA 105.47, QED 0.58
Compound (SMILES): Cc1ccc(C)n1-c1cc(C(=O)N/N=C/c2ccc(C(=O)O)o2)ccc1C(=O)O
InChIKey: XDECDXUKEDAEBE-UFFVCSGVSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 = 708 nM (pChEMBL 6.150000095367432)
Descriptors: MW 395.37, ALogP 2.85, HBA 6, HBD 3, PSA 134.13, QED 0.43
Compound (SMILES): FC(F)(F)Cc1cc2c(N3CCC(CN[C@@H]4C[C@H]4c4ccccc4)CC3)ncnc2s1
InChIKey: HGLWHAHBSIAAJV-AZUAARDMSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 (172 to 852 residues) using biotin-labelled H3K4me2 (1 to 24 residues) after 1 hr by TR-FRET assay
Measurement: IC50 = 84.38 nM (pChEMBL 7.070000171661377)
Descriptors: MW 446.54, ALogP 5.16, HBA 5, HBD 1, PSA 41.05, QED 0.57
Compound (SMILES): c1ccc(/N=N/c2ccc(CN3CCN([C@H]4CC[C@@H](c5ccccc5)CC4)CC3)cc2)cc1
InChIKey: QLIGVLXYBKGYKY-HPLPCMJKSA-N
Target: Transient receptor potential cation channel subfamily V member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1D0
Assay: Inhibition of human TRPV6 expressed in HEK293 cells assessed as reduction of Cd2+ influx preincubated for 5 mins followed by CdCl2 addition measured under dark state by calcium-5 fluorescence dye-based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.62, ALogP 6.95, HBA 4, HBD 0, PSA 31.2, QED 0.39
Compound (SMILES): CC(=O)Nc1ncc(CN2CCC3(CCN(c4cc(C)nc(C)n4)C3)C2)s1
InChIKey: STVCSJOIRVREDB-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of recombinant human full length OGA using FM-GlcNAc as substrate preincubated for 60 mins followed by substrate addition and measured after 6 hrs by fluorescence assay
Measurement: IC50 = 13.18 nM (pChEMBL 7.880000114440918)
Descriptors: MW 386.53, ALogP 2.61, HBA 7, HBD 1, PSA 74.25, QED 0.87
Compound (SMILES): CNC(=O)c1cnc(Nc2ncccc2F)cc1Nc1ccccc1C(N)=O
InChIKey: FNWBFOBFEBSNLZ-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of fluorescein-labeled kinase tracer binding to His-TVMV-fused TYK2 JH2 domain (575 to 869 residues) (unknown origin) measured after 90 mins by HTRF assay
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 380.38, ALogP 2.56, HBA 6, HBD 4, PSA 122.03, QED 0.52
Compound (SMILES): Cc1cc(-c2cc(CCNC(=O)c3sc4nc(C)ccc4c3N)ccc2N2CCNCC2)ccn1
InChIKey: XIGOAZZLHFPXSA-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 486.65, ALogP 3.94, HBA 7, HBD 3, PSA 96.17, QED 0.38
Compound (SMILES): [2H]C([2H])([2H])Oc1ccc(-c2cc(C(N)=O)nc3cc(COc4cnc(C)nc4)sc23)cc1
InChIKey: ZPTCDLHDLQDUPO-BMSJAHLVSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Negative allosteric modulation of rat mGlu2R expressed in HEK293 cells co-expressing Galpha15 assessed as decrease in glutamate-induced calcium mobilization preincubated for 2.3 mins followed by glutamate addition and measured after 1.7 mins by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 406.47, ALogP 3.75, HBA 7, HBD 1, PSA 100.22, QED 0.52
Compound (SMILES): Cn1c2ccccc2c2ccc(N3CCN([C@@H]4CCN(C#N)C4)S3(=O)=O)cc21
InChIKey: RDKAVXKUDTXJRS-MRXNPFEDSA-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 395.49, ALogP 2.25, HBA 5, HBD 0, PSA 72.58, QED 0.62
Compound (SMILES): CCN(Cc1ccccc1C(F)(F)F)C(=O)Cn1c2ccccc2c2ccccc21
InChIKey: QNOQNDLGFCZVFW-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]PK11195 from wild-type human TSPO expressed in HEK293 cell membranes after 90 mins by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 410.44, ALogP 5.86, HBA 2, HBD 0, PSA 25.24, QED 0.4
Compound (SMILES): O=C1COc2ccc(C(=O)N3CCCc4ccccc43)cc2N1
InChIKey: LAEMPXLEUUFMGX-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-aldosterone to human mineralocorticoid receptor LBD by radiometric binding assay
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 308.34, ALogP 2.61, HBA 3, HBD 1, PSA 58.64, QED 0.88
Compound (SMILES): COc1cccc(Nc2ncnc3sc4c(c23)CCN(C(=O)OC(C)(C)C)C4)c1
InChIKey: CNLZZFSKHXOJNA-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of human MNK1 using CREBtide substrate by gamma-[32P]-ATP competitive inhibition assay
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 412.52, ALogP 4.74, HBA 7, HBD 1, PSA 76.58, QED 0.67
Compound (SMILES): COc1ccc(-c2ccc(CNS(=O)(=O)c3cc4ccccc4[nH]3)cc2)cc1
InChIKey: BOGMYGBNBFCFBV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Negative allosteric modulation of human CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP55940 induced beta arrestin recruitment preincubated for 30 mins followed by addition of CP55940 for 90 mins by chemiluminescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 392.48, ALogP 4.32, HBA 3, HBD 2, PSA 71.19, QED 0.51
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3ccc(-c4ccc(S(=O)(=O)NC5CC5)cc4)cc3s1)CCNC2
InChIKey: MQWAGYDMFCEGDG-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 611.82, ALogP 4.34, HBA 9, HBD 4, PSA 121.45, QED 0.18
Compound (SMILES): CN(C1CCCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)C1)S(C)(=O)=O
InChIKey: FYDGPKFBEDDHMO-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 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 541.7, ALogP 2.93, HBA 9, HBD 1, PSA 107.55, QED 0.4
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: PHCGJQGSBUQCIS-HGJFXNBKSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in presence of 10% FBS by CRE luciferase reporter gene assay
Measurement: EC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 3849.31
Compound (SMILES): Cc1cc(OCC2CCOC2)cc(C(=O)Nc2ccc(F)cn2)n1
InChIKey: NKHMXIGNMKOCIW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor assessed as inhibition of glutamate induced-calcium mobilization
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 331.35, ALogP 2.59, HBA 5, HBD 1, PSA 73.34, QED 0.91
Compound (SMILES): COc1ccc(-c2cc(OCCCC(=O)NO)c3ncnc(C)c3c2)cn1
InChIKey: LROLEVRTIPTNKW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant C-terminal His/FLAG-tagged HDAC1 (unknown origin) expressed in baculovirus infected Sf9 insect cells using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 368.39, ALogP 2.67, HBA 7, HBD 2, PSA 106.46, QED 0.38
Compound (SMILES): Cc1c(C(=O)N2CCC(C3CC3)CC2)cnn1-c1nc2ccsc2c(=O)[nH]1
InChIKey: NINUQPFRWZDHDA-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 383.48, ALogP 2.74, HBA 6, HBD 1, PSA 83.88, QED 0.75
Compound (SMILES): CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)C(N3CCCS3(=O)=O)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CC[C@H]1OP(C)(C)=O
InChIKey: OGXIPDVLRGUPQZ-XZCRSXPXSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Mus musculus
UniProt: Q9JLN9
Assay: Inhibition of mTOR in mouse TSC1-/- MEF cells assessed as inhibition of S6 Ser240/244 phosphorylation incubated for 2 hrs by fluorescence based assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 1065.36
Compound (SMILES): CC(C)(C)Cc1cnc(CCc2ccc(-c3cccc(F)c3C(=O)O)cc2)n1CCO
InChIKey: OQGJWETVTYCEBZ-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 expressed in CHOK1 cells measured after 1 hrs by IP-One HTRF assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 424.52, ALogP 4.75, HBA 4, HBD 2, PSA 75.35, QED 0.55
Compound (SMILES): Cc1ccc(-n2ncc3c(=O)n(Cc4ccc(Cl)c(Cl)c4)cnc32)c(C)c1
InChIKey: RBUVPXNLUGZTDE-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 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 399.28, ALogP 4.55, HBA 5, HBD 0, PSA 52.71, QED 0.51
Compound (SMILES): CC(O)(CSc1ccccc1C(F)(F)F)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIKey: BILACUPNENPNBG-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Antagonist activity at rat androgen receptor fused with DNA-binding domain of GAL4 expressed in AR-UAS-bla GripTite 293 cells assessed as inhibition of R1881-induced receptor activation preincubated for 30 mins followed by R1881 addition measured after 16 to 24 hrs by betalactamase reporter gene assay
Measurement: IC50 = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 468.38, ALogP 5.11, HBA 5, HBD 2, PSA 92.47, QED 0.27
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CC[C@H](NC(C)C5CCCCC5)C4)cc3n2)cc1Cl
InChIKey: UGYOGGSLGWKXKA-IJHRGXPZSA-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 = 47.6 nM (pChEMBL 7.320000171661377)
Descriptors: MW 483.06, ALogP 5.81, HBA 6, HBD 1, PSA 51.03, QED 0.46
Compound (SMILES): N#Cc1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC12CC3CC(C1)C(NC[C@H]1CC[C@H](O)CC1)C(C3)C2
InChIKey: HZKBCPGIZACHJD-DIRSZTFJSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of recombinant human full length PKCtheta using biotin-labelled STK substrate-1 as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 584.69, ALogP 5.61, HBA 8, HBD 4, PSA 115.12, QED 0.29
Compound (SMILES): C[C@]12C[C@@H](O)[C@@H]3C[C@@]1(O[C@@H]1O[C@H](COC(=O)c4ccccc4)[C@@H](O)[C@H](O)[C@H]1O)C3(COC(=O)c1ccccc1)C(=O)O2
InChIKey: ZHQGREQIJCCKHT-KXAPYQDYSA-N
Target: Synaptojanin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43426
Assay: Inhibition of C-Myc/DDK-tagged human recombinant SYNJ1 expressed in HEK293T cells assessed as reduction in 5'-phosphatase activity incubated for 8 mins using fluorescently-labeled PI(3,4)P2 probe and Tapp1 PH-domain as detector protein by fluorescence polarization competitive assay
Measurement: IC50 <= 15900 nM (pChEMBL 4.798999786376953)
Descriptors: MW 584.57, ALogP 0.35, HBA 12, HBD 4, PSA 178.28, QED 0.25
Compound (SMILES): Cc1ccc(NC(=O)[C@@H](Cc2ccccc2)NC2=C/C(=N/O)c3ccccc3C2=O)cc1
InChIKey: JPBDNMGUQWEMSD-DJZNWEJSSA-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 = 3210 nM (pChEMBL 5.489999771118164)
Descriptors: MW 425.49, ALogP 4.09, HBA 5, HBD 3, PSA 90.79, QED 0.41
Compound (SMILES): CCCN1CCc2cc(OC)cc3c2[C@H]1Cc1cccc(OC(=O)c2ccc(F)cc2)c1-3.Cl
InChIKey: UQONGKMUVKJFEW-GNAFDRTKSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from 5HT2C receptor (unknown origin) expressed in HEK293T cell membranes
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 431.51, ALogP 5.59, HBA 4, HBD 0, PSA 38.77, QED 0.39
Compound (SMILES): C[C@@H]1OCC2(CCN(c3nc(N)c(Sc4ccnc(C5CC5)c4Cl)c(=O)n3C)CC2)[C@@H]1N
InChIKey: GWQMHMZBTPKAJX-KPZWWZAWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 477.03, ALogP 2.77, HBA 9, HBD 2, PSA 112.29, QED 0.69
Compound (SMILES): O=C(N1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3OC[C@@H]12)C1(O)CCS(=O)(=O)CC1
InChIKey: KIQQPHOZVGKIIP-NFBKMPQASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at full length human RORgammat expressed in human Jurkat cells assessed as inhibition of constitutive receptor activity incubated for 18 hrs by Gal4-Luc reporter gene assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 677.59, ALogP 3.72, HBA 7, HBD 1, PSA 118.05, QED 0.39
Compound (SMILES): CCCCN1CCC2(CCC(Cc3ccccc3)(N(C)C)CC2)C1=O
InChIKey: MPSGWGHFIVPXRX-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-naloxone human mu-opioid receptor expressed in CHO-K1 cell membranes measured after 90 mins by beta-counter method
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 342.53, ALogP 4.12, HBA 2, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): O=C(Nc1ccc(F)c(Cl)c1)Nc1nnc(SCc2nc3ccccc3[nH]c2=O)s1
InChIKey: JCZLWVKEPFADRY-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of His-tagged recombinant human ATP-activated TRKA kinase domain (441 to 796 residues) expressed in baculovirus expression system preincubated with enzyme/ATP mixture for 20 mins followed by TK substrate-biotin addition followed by further incubation for 15 mins in presence of ATP by HTRF assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 462.92, ALogP 4.5, HBA 7, HBD 3, PSA 112.66, QED 0.3
Compound (SMILES): Nc1ncc(-c2ccc(S(=O)(=O)CC3CC3)cc2)nc1-c1ccc2c(c1)CCNC2=O
InChIKey: RBPYGNNWFUTMPG-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 50 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 434.52, ALogP 2.86, HBA 6, HBD 2, PSA 115.04, QED 0.64
Compound (SMILES): CO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]2O)[C@H]1OP(=O)(O)O
InChIKey: QGTUTCRQEDHUBO-WLKUGORSSA-N
Target: Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29994
Assay: Agonist activity at rat IP3R1 expressed in DT40 cells assessed as increase in calcium release by Mag-fluo4 dye based assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 566.24, ALogP -4.37, HBA 13, HBD 10, PSA 308.89, QED 0.11
Compound (SMILES): O=C1NC2(CCCc3ccccc32)C(=O)N1S(=O)(=O)c1ccc(Br)cc1
InChIKey: QXTJZNAZDOIECQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat kidney ALR1 using DL-glyceraldehyde as substrate and NADPH preincubated for 5 mins followed by substrate addition and measured for 30 mins at 2 mins interval by spectrophotometry relative to control
Measurement: IC50 = 44140 nM (pChEMBL 4.360000133514404)
Descriptors: MW 435.3, ALogP 2.92, HBA 4, HBD 1, PSA 83.55, QED 0.74
Compound (SMILES): CC[C@H](Nc1ncnc(N)c1C#N)c1nc2cccc(NCc3ccc(C(=O)NO)cc3)c2c(=O)n1-c1ccccc1
InChIKey: VJLNHSPZSRHJHG-QFIPXVFZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha assessed as reduction in PIP3 product complex formation by measuring displacement of biotin-labelled PIP3 from complex using PIP2 as substrate measured after 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 444 nM (pChEMBL 6.349999904632568)
Descriptors: MW 561.61, ALogP 3.92, HBA 11, HBD 5, PSA 183.87, QED 0.13
Compound (SMILES): Cc1ncccc1OCc1cc2nc(C(N)=O)cc(-c3ccc(F)cc3)c2s1
InChIKey: XFGLQGCIKTVKOK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Negative allosteric modulation of rat mGlu2R expressed in HEK293 cells co-expressing Galpha15 assessed as decrease in glutamate-induced calcium mobilization preincubated for 2.3 mins followed by glutamate addition and measured after 1.7 mins by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 758.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 393.44, ALogP 4.48, HBA 5, HBD 1, PSA 78.1, QED 0.54
Compound (SMILES): Fc1cccc(Cn2cc(Cn3c4ccccc4c4ccccc43)nn2)c1
InChIKey: HZPJJQGXPYJSBA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE at 100 uM using acetylthiocholine iodide as substrate after 10 secs measured at 30 s intervals for two minutes by Ellman's method relative to control
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 356.4, ALogP 4.62, HBA 4, HBD 0, PSA 35.64, QED 0.47
Compound (SMILES): Cc1cc(-c2cc[nH]n2)ccc1C(=O)[C@@H]1CCCC[C@H]1C(=O)Nc1cn(C)nc1C
InChIKey: AYZQVGPXECKJJS-RTBURBONSA-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 scintillation counting method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 405.5, ALogP 4.05, HBA 5, HBD 2, PSA 92.67, QED 0.63
Compound (SMILES): CC[C@](CO)(c1ccc(Cl)cc1)n1ccc2c(NS(C)(=O)=O)cc(F)cc21
InChIKey: POUMWPFDKBAVDE-IBGZPJMESA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Binding affinity to mineralocorticoid receptor (unknown origin)
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 410.9, ALogP 3.95, HBA 4, HBD 2, PSA 71.33, QED 0.65
Compound (SMILES): O=C(CSc1nnc(-c2cccs2)n1Cc1ccco1)Nc1ccc2c(c1)OCCO2
InChIKey: JYTVYKHADDASOT-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [125I]-orexin A from human OX2 receptor expressed in CHO cell membranes after 90 mins by scintillation counting
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 454.53, ALogP 4.15, HBA 9, HBD 1, PSA 91.41, QED 0.42
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](C)C(=O)O
InChIKey: CHQZBIVWDKADIA-OEIFXAAASA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of recombinant human GlyT2a expressed in Xenopus laevis oocytes assessed as reduction in channel current by two-electrode voltage clamp electrophysiology
Measurement: IC50 = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 353.55, ALogP 5.61, HBA 2, HBD 2, PSA 66.4, QED 0.26
Compound (SMILES): CC(C)(C)C(=O)Nc1nnc(OC2CCN(c3nnc(NC(=O)Cc4ccccc4)s3)CC2)s1
InChIKey: GTQAVMIAQGZYNU-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of recombinant human His-tagged GAC (72 to 603 residues) expressed in Escherichia coli using glutamine as substrate incubated for 10 mins
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 501.64, ALogP 3.6, HBA 10, HBD 2, PSA 122.23, QED 0.5
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5ccc6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: UTYHBKZTJXGVRM-NFASUMMFSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of recombinant human wild-type STING expressed in 293T cells measured after 30 mins in presence of digitonin A by bright Glo-luciferase reporter gene assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 673.43, ALogP -1.74, HBA 19, HBD 7, PSA 316.76, QED 0.12
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)cc2)o1)[C@@H](CC)N(O)C=O
InChIKey: QWPXKANFHZIFFK-QHAWAJNXSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 588.61, ALogP 2.23, HBA 8, HBD 6, PSA 215.58, QED 0.05
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC(=O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1cccc2ccccc12
InChIKey: GMSKZWIOWPVOPK-WEAWZCMZSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 816.82, ALogP 4.23, HBA 11, HBD 6, PSA 268.18, QED 0.03
Compound (SMILES): C1=Cc2ccccc2[C@]2(CC[C@H](NCC3CCCCC3)CC2)O1
InChIKey: OJYGYOYQVVGKTL-TYKWCNGQSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-di-o-tolylguanidine from sigma2 receptor in rat liver membranes incubated for 120 mins in the presence of sigma1 receptor ligand (+)-pentazocine by scintillation counting method
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 311.47, ALogP 5, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): Cc1c(C(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: NAGLDSNPGCFPHW-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 472.34, ALogP 2.79, HBA 7, HBD 1, PSA 91.53, QED 0.5
Compound (SMILES): Cc1c(Br)c(Br)c2c3c1nc(N1CCNCC1)n3CCC2.Cl
InChIKey: GQXLWUCQESKBSC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BWU1
Assay: Inhibition of CDK19 (unknown origin)
Measurement: IC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 414.14, ALogP 3.23, HBA 4, HBD 1, PSA 33.09, QED 0.78
Compound (SMILES): Cc1cc(F)ccc1C(=O)c1sc2cc(O)ccc2c1Oc1ccc(OCCN2CC(CF)C2)cc1
InChIKey: UMPQMNYFZANTRU-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha in human MCF7:WS8 cells incubated for 18 hrs by dual luciferase reporter gene assay relative to control
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 509.57, ALogP 6.36, HBA 6, HBD 1, PSA 59, QED 0.27
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)/C=C/c1ccc(NC(=O)c2ccc3ccccc3c2)cc1
InChIKey: MOQLTTAVGJRLRH-AIAZYAPSSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 415.45, ALogP 4.68, HBA 5, HBD 2, PSA 92.7, QED 0.33
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccccc1)C(=O)N[C@H](C#N)Cc1ccccc1
InChIKey: HSDLXMXANDTTHN-PMACEKPBSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L (unknown origin) using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate preincubated for 2 mins followed by susbtrate addition by fluorescence based analysis
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 363.46, ALogP 3.08, HBA 3, HBD 2, PSA 81.99, QED 0.76
Compound (SMILES): N#CN1CCCC(F)(C(=O)Nc2cn(-c3ccccc3)cn2)C1
InChIKey: PRXXTXLLQZKRMW-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: USP30 Biochemical IC50 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 0.05 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 50 nM of TAMRA labelled peptide linked to ubiquitin via an iso-peptide bond as fluorescence polarisation substrate. 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 540 nm; λ Emission 590 nm.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 313.34, ALogP 2.1, HBA 5, HBD 1, PSA 73.95, QED 0.88
Compound (SMILES): Nc1cccc(C2(c3ccsc3)CC(O)=C(Sc3ccccc3Cl)C(=O)N2)c1
InChIKey: SEJPHSWNOVSDQX-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHB by UV endpoint assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 428.97, ALogP 5.31, HBA 5, HBD 3, PSA 75.35, QED 0.49
Compound (SMILES): Nc1ncnc2c1c(Sc1ccc(OC(F)(F)F)cc1)nn2[C@H]1C[C@H](O)[C@@H](COS(N)(=O)=O)O1
InChIKey: JVWCPZODDJAGHX-QJPTWQEYSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Enzyme Assay: The total volume of the ATG7 enzymatic assay is 50 μL and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 0.01% Tween-20, 25 mM NaCl, 5 mM MgCl2, 10 μM ATP, 250 μM GSH, 5 nM ATG3-GST, 5 nM Flag-Gabarap, 100 μM TCEP and 0.15 nM recombinant human His-ATG7 enzyme. The enzymatic reaction mixture, with and without inhibitor, was incubated at 24° C. for 105 min in a 384-well plate before termination with 25 μM of Stop/Detection buffer (0.1M HEPES Hemisodium pH 7.5, 0.05% Tween20, 20 mM EDTA, 410 mM KF, 0.53 nM Europium-Cryptate labeled monoclonal anti-Flag M2 Antibody (CisBio International) and 8.125 μg/ml PHYCOLINK goat anti-GST allophycocyanin (XL-APC) antibody (Prozyme)). After incubation for 2 hours at 24° C., quantification of FRET is performed on the Pherostar (BMG Labtech). Percentage inhibition values at a single concentration or enzyme inhibition (IC50) values are determined from those curves. One skilled in the art will appreciate that the values generated either as percentage inhibition at a single concentration or IC50 values are subject to experimental variation.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 522.49, ALogP 1.33, HBA 12, HBD 3, PSA 177.7, QED 0.41
Compound (SMILES): Nc1ncc(C(=O)NC2CCC(=Cc3cccc(Oc4ccc(C(F)(F)F)cn4)c3)CC2)cn1
InChIKey: RNWIDHFRJFXZOI-XZGNNNQISA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FFAH expressed in Escherichia coli using AAMCA as substrate incubated for 1 min measured for 50 mins by fluorescence assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 469.47, ALogP 5.02, HBA 6, HBD 2, PSA 103.02, QED 0.54
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2ccccc2C(=O)O)o1
InChIKey: JNIYNIYDWZGBOX-OAHLLOKOSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 445.47, ALogP 2.49, HBA 6, HBD 4, PSA 149.18, QED 0.12
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)O)c(SCCc2ccccc2)cc1Cl
InChIKey: XUXDCUQYQUMQNX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 371.87, ALogP 3.02, HBA 4, HBD 2, PSA 97.46, QED 0.76
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c2ncccc21
InChIKey: MORAXDYDOYEJTE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at human CB2-receptor expressed in CHO-K1 cells coexpressing G-alpha16 pre-incubated for 10 mins and later treated with 100 nM CB-receptor agonist, CP55940 by Fluo-4-AM dye based calcium mobilization assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 365.52, ALogP 4.93, HBA 3, HBD 1, PSA 46.92, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(OCCCCCCNC(=O)c2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)cc1
InChIKey: RFLIBDBDFXBXIL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 5761.4 nM (pChEMBL 5.239999771118164)
Descriptors: MW 613.06, ALogP 6.02, HBA 5, HBD 4, PSA 139.62, QED 0.19
Compound (SMILES): COC(=O)N[C@H](NC(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)[nH]5)ccc4c3)cc2[nH]1)[C@@H](C)OC
InChIKey: OENBJFIBLNPMOE-OYDNEJTASA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 1b replicons NS5A infected in human Huh7 cells by luciferase reporter gene assay
Measurement: EC50 = 0.047 nM (pChEMBL 10.329999923706055)
Descriptors: MW 809.92, ALogP 5.76, HBA 10, HBD 5, PSA 205.13, QED 0.1
Compound (SMILES): NC(=O)c1cccc2c1O/C(=C\c1ccc(C(=O)N3CCN(c4ccccn4)CC3)cc1)C2=O
InChIKey: KQOQDIKBNSEGTC-PGMHBOJBSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human full-length N-terminal GST-tagged PARP1 expressed in baculovirus infected Sf9 insect cells using histone as substrate measured after 1 hr by horseradish peroxidase-coupled chemiluminescence assay
Measurement: IC50 = 66.07 nM (pChEMBL 7.179999828338623)
Descriptors: MW 454.49, ALogP 2.76, HBA 6, HBD 1, PSA 105.83, QED 0.61
Compound (SMILES): CC1OC2(CCN(CCc3ccccc3)CC2)CN(c2ccccn2)C1=O
InChIKey: XFDIYQRODQBNBJ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHOK1 cells assessed as stimulation of cAMP accumulation incubated for 45 mins by HTRF assay
Measurement: EC50 = 1987 nM (pChEMBL 5.699999809265137)
Descriptors: MW 365.48, ALogP 2.91, HBA 4, HBD 0, PSA 45.67, QED 0.84
Compound (SMILES): CCCN(CC(F)(F)F)C(=O)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: YRVURRFQHGWEBQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293 cell membranes
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 606.48, ALogP 6.74, HBA 6, HBD 1, PSA 79.18, QED 0.25
Compound (SMILES): CCCOc1cccc(C(=O)NNS(=O)(=O)c2ccccc2F)c1
InChIKey: UBSNOZIJIAXKQJ-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 15 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 352.39, ALogP 2.24, HBA 4, HBD 2, PSA 84.5, QED 0.75
Compound (SMILES): CNC(=O)c1cnc(Nc2cc(C)c(F)cn2)cc1Nc1cccc(C(=O)NCCN2CCOCC2)c1OC
InChIKey: XABXBAWXKDATQI-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in human whole blood assessed as decrease in IFNalpha-induced STAT5 phosphorylation preincubated for 1 hr followed by stimulation with IFN-alpha for 15 mins by fluorescence analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 537.6, ALogP 2.84, HBA 9, HBD 4, PSA 129.74, QED 0.31
Compound (SMILES): O=c1/c(=C\c2ccccc2Cl)sc2n1CN(c1ccccc1)CN=2
InChIKey: NRHULZUEZKUCEI-MHWRWJLKSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of recombinant HCV genotype 1a NS5B polymerase coincubated with HCV international ribosome entry site template sequence containing nucleotide residues 21-371 of HCV 5'-untranslated Escherichia coli DNA polymerase I region incubated for 3 hrs by scintillation/luminescence counter method
Measurement: IC50 = 429.54 nM (pChEMBL 6.369999885559082)
Descriptors: MW 355.85, ALogP 2.45, HBA 5, HBD 0, PSA 37.6, QED 0.71
Compound (SMILES): COc1cc(-n2c3c(c4ncnc(N)c42)CCC3)ccc1CC(=O)Nc1ccc(OC)c(C(F)(F)F)c1
InChIKey: PJUZASQNFCETFR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged KDR cytoplasmic domain (789 to 1356 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 511.5, ALogP 4.71, HBA 7, HBD 2, PSA 104.29, QED 0.39
Compound (SMILES): CC(C)N1CCN(c2ccc(/C(=C(/CCCO)c3ccccc3)c3cccc(Br)c3)cc2)CC1.Cl.Cl
InChIKey: KPQYMNKDNXTZGP-NFOZGECASA-N
Target: Steroid hormone receptor ERR2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95718
Assay: Binding affinity to ERRbeta (unknown origin) using fluorescein-conjugated coactivator PGC-1alpha incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 519.53, ALogP 6.71, HBA 3, HBD 1, PSA 26.71, QED 0.34
Compound (SMILES): CC(C)=CCc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)C[C@@H](c1ccc(O)cc1O)O2
InChIKey: ZTEYEFPSJPSRRA-NRFANRHFSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells incubated for 6 hrs by p-dimethylaminobenzaldehyde reagent based assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 424.49, ALogP 5.23, HBA 6, HBD 4, PSA 107.22, QED 0.49
Compound (SMILES): CN1C[C@H]2N(C(=O)[C@H]3CC[C@H](C(=O)O)CC3)CC[C@@]2(S(=O)(=O)c2ccc(F)cc2)c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc21
InChIKey: JDAJQYNRMPEXFU-NIULTJEISA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at full length human RORgammat expressed in human Jurkat cells assessed as inhibition of constitutive receptor activity incubated for 18 hrs by Gal4-Luc reporter gene assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 668.6, ALogP 5.73, HBA 5, HBD 1, PSA 94.99, QED 0.32
Compound (SMILES): CC(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(Oc3ccccc3)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@](C)(CCCCN)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](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: DEVKHPWGLDDGGT-JHHXQTBCSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 1656.85
Compound (SMILES): Cc1nc(C(=N)NOC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)cs1
InChIKey: OYBVHYJAJSWUIT-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-HEMADO from human A3R transfected in CHO cell membranes by radioligand binding assay
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 411.27, ALogP 4.41, HBA 7, HBD 2, PSA 101.1, QED 0.38
Compound (SMILES): O=C(Nc1ccc(F)cc1)Nc1nnc(SCc2cc(=O)n3ccccc3n2)s1
InChIKey: ANTPQKTVUDEVFW-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 428.47, ALogP 3.62, HBA 8, HBD 2, PSA 101.28, QED 0.37
Compound (SMILES): O=C(CF)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1
InChIKey: IJYCDEPJGITHIA-AWEZNQCLSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: Inhibition of ATG4B (unknown origin) using His-GATE-16-GST as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 344.35, ALogP 0.47, HBA 5, HBD 2, PSA 101.05, QED 0.72
Compound (SMILES): CN(C)C(=O)CN(c1cc(C#CC(C)(C)C)sc1C(=O)O)C(=O)[C@H]1CC[C@H](C)CC1
InChIKey: VUPWDNNPJBKKGZ-WKILWMFISA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Allosteric inhibition of HCV genotype 1a NS5A infected in human W11.8 cells assessed as reduction in viral RNA replication after 4 days by ELISA
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 432.59, ALogP 4.09, HBA 4, HBD 1, PSA 77.92, QED 0.71
Compound (SMILES): O=C(Nc1cccc(F)n1)c1cn2cc(-c3ccccn3)ccc2n1
InChIKey: CHYWJGJBXBECDR-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q06219
Assay: Agonist activity at Nurr1 in mouse N2A cells harboring NBRE by luciferase reporter gene assay
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 333.33, ALogP 3.18, HBA 5, HBD 1, PSA 72.18, QED 0.58
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)CCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: JDUFFCWVNCOMLT-FSZSEBCGSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of C-terminus 10x-His-taged human TFPI-1 (29 to 282 residues) assessed as suppression of TFPI-mediated inhibition of extrinsic tenase complex by measuring factor 10a activation using S-2222 substrate in presence of FVIIa, lipidated TF, phospholipid vesicles by micro-plate reader based assay
Measurement: EC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 3068.69