lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2csc(Nc3cccc(C)c3)n2)s1
InChIKey: RPXNPBQNHWJSPC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JLS3
Assay: Inhibition of rat TAOK2 (1 to 320 residues) expressed in Baculovirus/insect cell expression system assessed as remaining activity using MBP as substrate and [32P]ATP measured after 10 mins by Kinase-Glo assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 344.47, ALogP 4.59, HBA 6, HBD 2, PSA 66.91, QED 0.73
Compound (SMILES): Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc([C@H]3CC[C@H](C(=O)N(C)C[C@@H](C)O)CC3)ccc2n1
InChIKey: ZDDLSRWPBUYEJY-HNBVOPMISA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 543.63, ALogP 5.83, HBA 6, HBD 3, PSA 104.37, QED 0.32
Compound (SMILES): CC(=O)Nc1sc2c(c1-c1nc3ccc(-c4cnn(C)c4)cc3s1)CCNC2
InChIKey: GMRCVFPFFQYWMS-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 <= 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 409.54, ALogP 4.03, HBA 7, HBD 2, PSA 71.84, QED 0.54
Compound (SMILES): O=C(c1ccc(Cl)cc1)N1CCc2c([nH]c3ccccc23)C1c1ccc(Cl)c(Cl)c1
InChIKey: GZEVJOGRLLFEJX-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux pre-incubated for 30 mins before Hoechst 33342 addition and measured for 120 mins by microplate reader analysis
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 455.77, ALogP 6.92, HBA 1, HBD 1, PSA 36.1, QED 0.35
Compound (SMILES): COc1cccc(N(C)Cc2cc(=O)c(O)co2)c1
InChIKey: YZGGIWVOQRTEKB-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of 8-histidine tagged influenza virus H1N1 N-terminal PA endonuclease expressed in Escherichia coli BL21 cells using single-stranded 5'-FAM fluorophore/3'-TAMRA quencher)-labeled 17-mer ssDNA-oligomer substrate measured over 45 mins by FRET analysis
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 261.28, ALogP 1.99, HBA 5, HBD 1, PSA 62.91, QED 0.91
Compound (SMILES): Cc1nc(-n2ncc(C(=O)N3c4ccccc4C[C@@H]3C)c2C)[nH]c(=O)c1C
InChIKey: CWIAUQJHHZYIQI-NSHDSACASA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 363.42, ALogP 2.47, HBA 5, HBD 1, PSA 83.88, QED 0.76
Compound (SMILES): Cn1c(-c2csc(C3CCN(CC4=NC5N=CC=CC5N4)CC3)n2)nc2ccccc21
InChIKey: NSXFCOAQTRXPAW-UHFFFAOYSA-N
Target: NADH dehydrogenase [ubiquinone] iron-sulfur protein 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O75306
Assay: Proliferation assay with cellular ATP kit HTS
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 431.57, ALogP 3.21, HBA 8, HBD 1, PSA 70.7, QED 0.69
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3ccc(-c4ccccc4S(C)(=O)=O)cc3s1)CCNC2
InChIKey: SKDDXAPTCHFFCE-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 570.76, ALogP 4.31, HBA 9, HBD 3, PSA 109.42, QED 0.24
Compound (SMILES): N#CN1CC(C(=O)Nc2nc3ccc(-c4cn[nH]c4)cc3s2)CC(F)(F)C1
InChIKey: LAYXQNCDCMUZOO-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 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 388.4, ALogP 3.06, HBA 6, HBD 2, PSA 97.7, QED 0.67
Compound (SMILES): CC(C)N1CCC(Oc2ccc(C(=O)NCCN3CCCC3)cc2)CC1
InChIKey: SASUCAXYMAPNLF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3]-RAMH from recombinant human histamine H3 receptor expressed in CHO-K1 cell membranes after 60 mins by scintillation counting
Measurement: Ki = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 359.51, ALogP 2.76, HBA 4, HBD 1, PSA 44.81, QED 0.81
Compound (SMILES): CC(C)(C)C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3[C@@H](c3ccc(N4CCOCC4)cc3)C[C@@]21C
InChIKey: PMXAVBSTGDVUEY-KMSLUKAPSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human glucocorticoid receptor expressed in CHO-K1 cells harboring firefly luciferase gene after 20 hrs by One-Glo luciferase reporter gene assay
Measurement: IC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 515.74, ALogP 6.14, HBA 4, HBD 1, PSA 49.77, QED 0.48
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2cc(OC)ccc2OC)o1
InChIKey: TVODKQJCFZGTRM-MRXNPFEDSA-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 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 461.52, ALogP 2.81, HBA 7, HBD 3, PSA 130.34, QED 0.13
Compound (SMILES): O=C1CC(O)(C(F)(F)F)c2c(C3CCN(c4ccnc(C(F)(F)F)n4)CC3)n[nH]c2N1
InChIKey: MEGFZRYPWBSFOV-UHFFFAOYSA-N
Target: Phosphatidylcholine-sterol acyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04180
Assay: Activation of LCAT in human plasma using [14C]cholesterol as substrate in presence of HDL3 incubated for 16 hrs by Ellman's method
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 450.34, ALogP 2.69, HBA 6, HBD 3, PSA 107.03, QED 0.61
Compound (SMILES): O=C(NNS(=O)(=O)c1ccccc1F)c1ccnc(-c2ccccc2)c1
InChIKey: XMKKNNBRFGQVKU-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 371.39, ALogP 2.51, HBA 4, HBD 2, PSA 88.16, QED 0.67
Compound (SMILES): O=C(Nc1cccc2c1C(=O)NS2(=O)=O)c1cccc(Br)c1
InChIKey: PNOMDVOEIIHCFK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 8365 nM (pChEMBL 5.079999923706055)
Descriptors: MW 381.21, ALogP 2.13, HBA 4, HBD 2, PSA 92.34, QED 0.83
Compound (SMILES): O=C(O)C1CN(CC(O)c2ccc(-c3noc(-c4onc(-c5ccccc5)c4C(F)(F)F)n3)cc2)C1
InChIKey: HRMZOHUUKHMBOJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [33P]S1P from human S1P1 expressed in CHO cell membranes measured after 45 mins by TopCount method
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 500.43, ALogP 4.13, HBA 8, HBD 2, PSA 125.72, QED 0.39
Compound (SMILES): O=C1N[C@@H](Cc2ccc(O)c(Cl)c2)C(=O)N[C@H]1Cc1ccc(O)cc1
InChIKey: DPXFBAHRLYLKSZ-GJZGRUSLSA-N
Target: Cytochrome P450 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A0T9WNE5
Assay: Binding affinity to Mycobacterium tuberculosis His6-tagged CYP121 by UV-visible scanning spectrophotometric analysis
Measurement: Kd = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 360.8, ALogP 1.52, HBA 4, HBD 4, PSA 98.66, QED 0.66
Compound (SMILES): Cc1ccccc1CN1CCN(c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](N)c3ccccc3)c2=O)CC1
InChIKey: LQWZCPZKXBCPEP-LJAQVGFWSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp6-LHRH from human GnRH receptor expressed in CHO-K1 cell membranes incubated for 1 hr by competitive binding assay
Measurement: IC50 = 73.8 nM (pChEMBL 7.130000114440918)
Descriptors: MW 559.66, ALogP 3.98, HBA 7, HBD 1, PSA 76.5, QED 0.35
Compound (SMILES): CCc1cc(NC(=O)NCCCc2cnc(Nc3cc(N4CCN(CC)CC4)nc(C)n3)s2)no1
InChIKey: KTODMAVSACJCDO-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of recombinant human N-terminal 6x-His-tagged c-KIT (547 to 935 residues)/(694 to 753 residues deletion) expressed in baculovirus infected Sf9 insect cells assessed as decrease in poly (Glu,Tyr) 4:1 phosphorylation measured after 150 mins in presence of ATP by ADP-glo based luminescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 499.65, ALogP 3.43, HBA 10, HBD 3, PSA 124.34, QED 0.36
Compound (SMILES): CN(CCCCCC(=O)Nc1ccc(O)c2ncccc12)c1ccccc1
InChIKey: JEYXBORZUZCJMU-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 using thiopeptide as substrate preincubated for 30 mins followed by substrate addition and measured every mins for 20 min by colorimetric assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 363.46, ALogP 4.58, HBA 4, HBD 2, PSA 65.46, QED 0.45
Compound (SMILES): C=CC(=O)N1CC[C@@H](n2nc(C#CCOc3ccccc3)c3c(N)ncnc32)C1
InChIKey: FEKRFTSBAJCETJ-OAHLLOKOSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant full-length human N-terminal GST-fused BTK (2 to 659 residues) expressed in baculovirus expression system using biotin-labelled peptide as substrate measured after 50 mins by TR-FRET assay
Measurement: IC50 = 18.8 nM (pChEMBL 7.730000019073486)
Descriptors: MW 388.43, ALogP 1.8, HBA 7, HBD 1, PSA 99.16, QED 0.54
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H](Cc1ccc(OS(=O)(=O)F)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: VBTADKPQDAPMTO-ZMVGRULKSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of biotinylated AVPF from N-terminal His tagged recombinant human XIAP-BIR3 Lys311His mutant expressed in Escherichia coli BL21(DE3) cells incubated for 8 hrs by DELFIA
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 591.66, ALogP 0.12, HBA 8, HBD 4, PSA 177, QED 0.24
Compound (SMILES): Cc1c(C(=O)N2CCC(C(F)(F)F)CC2)cnn1-c1nc2ncsc2c(=O)[nH]1
InChIKey: FKWJYBBUFMPOSO-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 412.4, ALogP 2.29, HBA 7, HBD 1, PSA 96.77, QED 0.7
Compound (SMILES): Nc1c(C(=O)NCCc2ccc(N3CCNCC3)cc2)sc2nc(C(F)(F)F)ccc12
InChIKey: XRIQUIJXTJTTFY-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 449.5, ALogP 3.28, HBA 6, HBD 3, PSA 83.28, QED 0.56
Compound (SMILES): CC1CCCCN1CC(C)(C)Nc1nc(-c2ccncc2)nc2cnccc12
InChIKey: BVZOPNAVHMIKMP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 376.51, ALogP 4.15, HBA 6, HBD 1, PSA 66.83, QED 0.72
Compound (SMILES): COc1cc2c(cc1OCCCN1CCCC1)N=C(c1ccccc1)CN=C2NC1CCN(C(C)C)CC1
InChIKey: KOPZPXHDAOIHGH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of recombinant human G9a using biotinylated-Histone H3 peptide (1 to 21 residues) after 30 mins in presence of SAM by AlphaLISA assay
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 517.72, ALogP 4.9, HBA 7, HBD 1, PSA 61.69, QED 0.48
Compound (SMILES): OC[C@H]1O[C@@H]2SC(N3CCC3)=N[C@@H]2[C@@H](O)[C@@H]1O
InChIKey: ZUYWTFHLHROQIM-JGKVKWKGSA-N
Target: Beta-hexosaminidase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P07686
Assay: Inhibition of human beta hexosaminidase assessed as inhibitory constant using 4-methylumbelliferyl N-acetyl-beta-D-glucosaminide dihydrate as substrate measured every 60 sec for 45 mins by fluorescence spectrophotometry
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 260.31, ALogP -1.4, HBA 7, HBD 3, PSA 85.52, QED 0.54
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3c(C)noc3C)o2)[C@H]1NC(C)=O
InChIKey: ZQUKRVSIPSPHDV-XKCSPQBFSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Memphis/1/1971(H3N2))
UniProt: P03471
Assay: Inhibition of influenza A virus H3N2 clinical isolate neuraminidase using NA-Fluor MUNANA as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 60 mins by fluorescence assay
Measurement: IC50 = 1.63 nM (pChEMBL 8.789999961853027)
Descriptors: MW 459.54, ALogP 3.5, HBA 7, HBD 3, PSA 126.83, QED 0.49
Compound (SMILES): CCCCCCC(=O)Nc1ccc2c(ccn2Cc2ccc(C(F)(F)F)cc2)c1
InChIKey: YOOQNABHIRSAHK-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43525
Assay: Activation of human Kv7.2/Kv7.3 expressed in CHO cells assessed as increase in channel current amplitude by whole cell patch clamp electrophysiology assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 402.46, ALogP 6.62, HBA 2, HBD 1, PSA 34.03, QED 0.42
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](N)CCCCN)C(C)C)C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N(C)[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)O
InChIKey: NMGIBYIXXPOIPU-VYWRNTLYSA-N
Target: Leukocyte surface antigen CD47 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08722
Assay: Binding affinity to CD47 in biotinylated human MEC1 cell membranes by biolayer interferometry
Measurement: Kd = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 1398.79
Compound (SMILES): COc1cc(/C=C2\SC(=S)N(C(Cc3c[nH]c4ccccc34)C(=O)O)C2=O)ccc1OCc1ccc(Br)cc1
InChIKey: AMJCHMLXJQXNMS-ZMFRSBBQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant GST-tagged PTP1B expressed in Escherichia coli BL21 (DE3) using pNPP as substrate measured for 2 mins by colorimetric analysis
Measurement: IC50 = 3180 nM (pChEMBL 5.5)
Descriptors: MW 623.55, ALogP 6.42, HBA 6, HBD 2, PSA 91.86, QED 0.16
Compound (SMILES): CC(C)(O)[C@H](F)CN1Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCN(CC(F)F)CC3)cc2C1=O
InChIKey: QOYLGFGHCWLBMP-OAQYLSRUSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant full-length N-terminal His6-tagged human IRAK4 expressed in baculovirus expression system using H-KKARFSRFAGSSPSQSSMVAR peptide as substrate after 90 mins by fluorescence polarisation assay
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 545.57, ALogP 2.43, HBA 8, HBD 2, PSA 106.31, QED 0.45
Compound (SMILES): CC(=O)N1CC(CNC(=O)c2ccncc2Nc2cc(-c3ccc4ccn(C)c4c3)c3nccnc3c2)C1
InChIKey: DMMCFWBEIOSTFO-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of recombinant human His-tagged PFKFB3 expressed in Escherichia coli using fructose-6-phosphate as substrate measured after 2 hrs by ADP-Glo assay
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 505.58, ALogP 4.14, HBA 7, HBD 2, PSA 105.04, QED 0.36
Compound (SMILES): COCCS(=O)(=O)Nc1cc(-c2cc3c(c(OCCN4CCC(C(C)(C)O)CC4)c2)CCOC3)cnc1OC
InChIKey: PWOYOIVVVCAQON-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110delta/human recombinant full-length untagged p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of biotin-PIP3 by HTRF assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 563.72, ALogP 3.08, HBA 9, HBD 2, PSA 119.45, QED 0.4
Compound (SMILES): Cc1cn(-c2ccc(-c3csc(Nc4[nH]nc5c4CCCC5)n3)cc2F)cn1
InChIKey: FFLMDUMVJLCEEY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing wild-type human APP751 assessed as inhibition of Abeta42 level after 24 hrs by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 394.48, ALogP 4.79, HBA 6, HBD 2, PSA 71.42, QED 0.52
Compound (SMILES): C#CCNC1CCc2cc(OCCCN3CCCCC3)ccc21
InChIKey: RXNWZWWEYCPZCV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H] N-alpha methylhistamine from human recombinant H3 receptor expressed in HEK293 cells incubated for 90 min
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 312.46, ALogP 3.15, HBA 3, HBD 1, PSA 24.5, QED 0.62
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O)C(C)C)C(C)C)[C@@H](C)O
InChIKey: UKAHEONORSYQLE-MXWIPRRVSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 2351.77
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(Cl)cc2)cc1NC(=O)C1(c2ncnc3[nH]ccc23)CC1
InChIKey: LTGIXPXEEAJEBO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human GST-tagged BRAF V600E mutant (416 to 766 residues) using human full length 6His-tagged MEK1 (K97R) as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition and measured after 120 mins by filter binding method
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 445.91, ALogP 4.84, HBA 4, HBD 3, PSA 99.77, QED 0.41
Compound (SMILES): CS(=O)(=O)O.CS(=O)(=O)O.O.O.c1cnc2ccc(Nc3nc(NC4CC4)c4nc[nH]c4n3)cc2c1
InChIKey: FZCUKXDHZVKFFA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K p110delta (unknown origin)
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 317.36, ALogP 3.22, HBA 6, HBD 3, PSA 91.41, QED 0.54
Compound (SMILES): C(=C(\Cn1cncn1)c1ccccc1)\c1ccccc1
InChIKey: JZIVAIIDXPQMJN-GZTJUZNOSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human CYP19A1 using DBF as substrate measured after 1 hr by fluorescence assay
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 261.33, ALogP 3.52, HBA 3, HBD 0, PSA 30.71, QED 0.67
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)Cn2cnc3c(O)nc(N)nc32)cc1
InChIKey: VXUWFGXUVAYFMN-XZOQPEGZSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 597.7, ALogP 1.56, HBA 11, HBD 4, PSA 185.79, QED 0.18
Compound (SMILES): CC(C)(O)c1cnnn1[C@H]1C[C@@H](C(=O)NC2(C(=O)C(N)=O)CCCCC2)N(C(=O)[C@@H](CC2CCCCC2)NC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)C1
InChIKey: WNILIMUXSDLXEQ-DMDYGQEQSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of full length His-tagged human HTRA1 using Mca-H20PT as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by spectrofluorometry
Measurement: IC50 = 37.4 nM (pChEMBL 7.429999828338623)
Descriptors: MW 763.87, ALogP 2.29, HBA 11, HBD 4, PSA 223.75, QED 0.22
Compound (SMILES): CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3cncn23)c1
InChIKey: UCSCIKAGENBJPN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain1 (unknown origin) using peptide H4 as substrate incubated for 15 mins followed by substrate addition and measured after 1 hr by alphascreen assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 460.46, ALogP 3.53, HBA 7, HBD 1, PSA 94.7, QED 0.48
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(P(=O)(O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)Cc1ccccc1
InChIKey: FRLZLQOBEPHJPT-VSGBNLITSA-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-E1a cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 671.68, ALogP 4.09, HBA 8, HBD 4, PSA 184.71, QED 0.05
Compound (SMILES): C/C(=C1/SC(=O)NC1=O)c1ccncc1
InChIKey: JMHATKWSOLXIMA-VURMDHGXSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 220.25, ALogP 1.8, HBA 4, HBD 1, PSA 59.06, QED 0.73
Compound (SMILES): N#Cc1cccc(-c2ccc3nc(-c4ccc(Cl)cc4)cn3c2)c1
InChIKey: RDFXJBKDQCWRHY-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at full-length Gal4-fused NOT (unknown origin) expressed in CHO cells by luciferase reporter gene assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 329.79, ALogP 5.19, HBA 3, HBD 0, PSA 41.09, QED 0.51
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)[C@H](C)CN(Cc2cccc(C(=O)O)c2)C3=O)cc(C)c1Cl
InChIKey: DUUBTZKDWMFQLV-JOCHJYFZSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bim peptide binding to His6-tagged MBP-fused Mcl-1 (unknown origin) in presence of 1% fetal bovine serum by fluorescence polarization assay
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 673.64, ALogP 8.51, HBA 6, HBD 1, PSA 89.59, QED 0.16
Compound (SMILES): Cc1nnc(N2CCC(C(=O)N3N=CC[C@H]3c3cc(F)cc(F)c3)CC2)o1
InChIKey: XNZJMXBRWHMCOG-INIZCTEOSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of (14-(2-{[3-({2-{[4-(cyanomethyl)phenyl]amino}-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-4-pyrimidinyl}amino)propyl]amino}-2-oxoethyl)-16,16,18,18-tetramethyl-6,7,7a,8a,9,10,16,18-octahydrobenzo[2''3'']indolizino[8'',7'':5',6']pyrano[3',2':3,4]pyrido-[1,2-a]indol-5-ium-2-sulfonate binding to human GST/His-tagged RIP1 (1 to 375) expressed in baculovirus expression system preincubated for 10 mins followed by fluorescently labeled ATP-competitive ligand addition and measured after 20 mins by fluorescence polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 375.38, ALogP 2.83, HBA 6, HBD 0, PSA 74.83, QED 0.82
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4cccc(C(=O)N5CCN(C)CC5)c4)ccc3s1)CCNC2
InChIKey: DIXSESDBNHXGFA-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 618.83, ALogP 4.29, HBA 9, HBD 3, PSA 98.83, QED 0.23
Compound (SMILES): COc1cc2nc(C)nc(N[C@H](C)c3cccc(C(F)(F)F)c3)c2cc1C1(O)CCN(C(C)=O)CC1
InChIKey: KPKMVKLKEAVHIE-OAHLLOKOSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 502.54, ALogP 4.97, HBA 6, HBD 2, PSA 87.58, QED 0.51
Compound (SMILES): C[C@H](CS)C(=O)N[C@@H](B(O)O)c1ccc(F)cc1
InChIKey: CDDJMEDWZMPIRW-GMSGAONNSA-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 = 67940 nM (pChEMBL 4.170000076293945)
Descriptors: MW 271.12
Compound (SMILES): COc1cc(N(CC2CC2)c2cc(C(F)(F)F)ccc2F)cnc1C(=O)[C@H]1C[C@@H]1C(=O)O
InChIKey: AUOOZDDVOSJKAY-GJZGRUSLSA-N
Target: Leukotriene C4 synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16873
Assay: Inhibition of human N-terminal His6-tagged LTC4S expressed in Pichia pastoris X33 using LTA4 methyl ester and glutathione as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by LC-MS/MS analysis
Measurement: IC50 = 2.08 nM (pChEMBL 8.680000305175781)
Descriptors: MW 452.4, ALogP 4.7, HBA 5, HBD 1, PSA 79.73, QED 0.46
Compound (SMILES): CN(c1cc(N2CCc3cc(S(C)(=O)=O)ccc32)ncn1)[C@H]1CC[C@]2(CC1)COC(C)(C)C2
InChIKey: HLTLNRJMTCQWPJ-KJDSRRNHSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as intracellular cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 470.64, ALogP 4.14, HBA 7, HBD 0, PSA 75.63, QED 0.66
Compound (SMILES): CSc1nn([C@H]2C[C@H](O)[C@H](COS(N)(=O)=O)O2)c2ncnc(N)c12
InChIKey: PEIYQDSNKNROMJ-LYFYHCNISA-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 376.42, ALogP -1, HBA 11, HBD 3, PSA 168.47, QED 0.55
Compound (SMILES): Cn1cc(NC(=O)c2cccc(-c3ccnc(NCC4CC4)c3)n2)c(C(=O)Nc2cncnc2)n1
InChIKey: KKLQVBKTFJXCAV-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human recombinant N-terminal GST-tagged full-length IRAK4 expressed in baculovirus infected Sf9 insect cells using 5FAM-RKRQGSVRRRVH-COOH as substrate in presence of ATP by IMAP fluorescence polarization assay
Measurement: IC50 = 1582 nM (pChEMBL 5.800000190734863)
Descriptors: MW 469.51, ALogP 2.99, HBA 9, HBD 3, PSA 139.61, QED 0.36
Compound (SMILES): Cc1cccc(Cc2ccc(-c3csc(N)n3)cc2)c1
InChIKey: MKHRVOLQGHRARB-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Activation of N-terminal (His)6 and Xpress-tagged LTA4H (unknown origin) expressed in Escherichia coli BL21(DE3) cells assessed as increase in aminopeptidase activity by measuring p-nitroanilide release using L-Alanine-p-nitroanilide incubated for 10 mins by UV plate reader based assay
Measurement: AC50 = 4810 nM (pChEMBL 5.320000171661377)
Descriptors: MW 280.4, ALogP 4.29, HBA 3, HBD 1, PSA 38.91, QED 0.78
Compound (SMILES): CC(NCCC(=O)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2)c1nc2ccccc2[nH]1
InChIKey: FSNIBRGRDUGZBQ-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 503.66, ALogP 4.62, HBA 8, HBD 4, PSA 107.62, QED 0.26
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@@]1(F)Br
InChIKey: JTUCAFQVRHFYFB-TWJUVVLDSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of NS5B polymerase in wild type HCV genotype 1b infected in human Huh7 replicon cells after 5 days by RT-PCR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.13, ALogP -0.28, HBA 8, HBD 3, PSA 119.31, QED 0.64
Compound (SMILES): CC(=O)N1CCSC(c2cccs2)CC1
InChIKey: JEXITJIYJDLKGV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 bromodomain 1 (unknown origin) expressed in Escherichia coli Bl21(DE3) by PrOF NMR assay
Measurement: Kd = 510000 nM (pChEMBL 3.2899999618530273)
Descriptors: MW 241.38, ALogP 2.77, HBA 3, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: GYLMJLVJBWVMQG-ATACWSBSSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]-CCK-8 from human CCK1R expressed in human 1321N1 cell membranes after 2 hrs by SPA assay
Measurement: IC50 = 40.74 nM (pChEMBL 7.389999866485596)
Descriptors: MW 1819.15
Compound (SMILES): C=C1C(=O)OCC1C(O)c1cn(Cc2ccc(F)cc2)c2ccccc12
InChIKey: BDHKNZLXADOCOG-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) (catalytic domain 157 to 852 residues) expressed in Escherichia coli BL21 using H3K4me1 as substrate incubated for 1 hr by horse-radish peroxidase/amplex red-based fluorescence method
Measurement: IC50 = 4467 nM (pChEMBL 5.349999904632568)
Descriptors: MW 351.38, ALogP 3.59, HBA 4, HBD 1, PSA 51.46, QED 0.58
Compound (SMILES): COc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
InChIKey: NQMOGZYWWBZMGC-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human N-terminal GST-tagged IDO1 expressed in Escherichia coli Rosetta(DE3) pLysS using L-tryptophan as substrate measured after 1 hr by fluorescence assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 331.1, ALogP 2.23, HBA 6, HBD 2, PSA 92.77, QED 0.39
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccc(C(=O)O)c(-n3c(C)ccc3C)c2)c(OC)c1
InChIKey: KHSICPFXKFCQAN-ZMOGYAJESA-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 = 37900 nM (pChEMBL 4.420000076293945)
Descriptors: MW 421.45, ALogP 3.57, HBA 6, HBD 2, PSA 102.15, QED 0.45
Compound (SMILES): COC(=O)c1cccc(COc2c(-c3ccc(OCCOCCOCCn4cc(-c5cccc(-c6cn(CCOCCOCCOc7ccc(-c8oc9ccccc9c(=O)c8OCc8cccc(C(=O)OC)c8)cc7)nn6)c5)nn4)cc3)oc3ccccc3c2=O)c1
InChIKey: IMWUBUCGGKIZQB-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP in human MCF7/MX100 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 1245.31
Compound (SMILES): O=C1NCCn2c(-c3ccc(CN4CCCC4)cc3)nc3cncc1c32
InChIKey: WRHFQRFZDKQGDY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) after 1 hr in presence of NAD+/biotinylated NAD+/slDNA by ELISA
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 347.42, ALogP 2.44, HBA 5, HBD 1, PSA 63.05, QED 0.79
Compound (SMILES): CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCN(C(C)C)CC3)nc2)cc2c1cnn2C(CC)CC
InChIKey: MBHAGIYXHLXHOJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 histone methyltransferase activity of EZH2/EED/SUZ12 protein complex (unknown origin) using histone H3 peptide as substrate (21 to 44 residues) in presence of [3H]-S-adenosylmethionine after 2 hrs by scintillation proximity assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 597.81, ALogP 5.87, HBA 7, HBD 2, PSA 99.15, QED 0.22
Compound (SMILES): c1ccc(-c2ccc3ncc(-c4cccnc4)n3n2)cc1
InChIKey: VCGKHYAMVLCREM-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 = 1941 nM (pChEMBL 5.710000038146973)
Descriptors: MW 272.31, ALogP 3.46, HBA 4, HBD 0, PSA 43.08, QED 0.56
Compound (SMILES): FC(F)(F)c1cccc(Nc2cc3[nH]c(Nc4ccc(N5CCOCC5)cn4)nc3cn2)c1
InChIKey: YXBSLSDWHOVTAZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp electrophysiology
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 455.44, ALogP 4.7, HBA 7, HBD 3, PSA 90.99, QED 0.4
Compound (SMILES): CC(=O)N1c2ccc(-c3ccc(-c4cnn(C5CC5)c4)c(OC[C@H]4CC4(F)F)c3)cc2CC[C@H]1C
InChIKey: NGMLIXIYGQQLBJ-UZUQRXQVSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of biotinylated histone H4 peptide binding to BRD4 bromodomain 1 (44 to 168 residues) (unknown origin) after 60 mins by Alphascreen method
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 477.56, ALogP 6.27, HBA 4, HBD 0, PSA 47.36, QED 0.42
Compound (SMILES): Cc1nc2nccc-2c(-c2ccc(C(=O)N[C@@H]3CCN(C#N)C3)c(F)c2)[nH]1
InChIKey: OFRZTFKFRAQWLW-CYBMUJFWSA-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 364.38, ALogP 2.31, HBA 5, HBD 2, PSA 97.7, QED 0.7
Compound (SMILES): CC(=O)c1c(O)c2c(=O)oc3ccccc3c2oc1=O
InChIKey: BNKYYCLNCMOEMC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of His6-tagged HIV-1 reverse transcriptase RNase H using 5'-GTTTTCTTTTCCCCCCTGAC-3'-Fluorescein-labeled RNA/5'-CAAAAGAAAAGGGGGGACUG-3'-Dabcyl-labeled DNA as susbtrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 26310 nM (pChEMBL 4.579999923706055)
Descriptors: MW 272.21, ALogP 1.81, HBA 6, HBD 1, PSA 97.72, QED 0.41
Compound (SMILES): CC[C@]1(O)[C@H](n2ccc(=O)[nH]c2=O)O[C@](F)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]1O
InChIKey: RYFOYFYVMMJPHN-SCVMZPAESA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV NS5B RNA-dependent RNA polymerase activity assessed as reduction in radiolabeled-UTP incorporation into RNA using cIRES template measured after 2 hrs by microscintillation counting method
Measurement: IC50 = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 530.18, ALogP -1.42, HBA 12, HBD 7, PSA 264.37, QED 0.18
Compound (SMILES): O=[N+]([O-])CC(c1ccccc1)c1c(-c2ccccc2)[nH]c2cc(F)ccc12
InChIKey: GJZMAVHJIVDKDJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulatory activity at human CB1R expressed in CHO-K1 cells assessed as increase in CP55940-induced inhibition of forskolin-stimulated cAMP production after 30 mins in presence of CP55940 at EC20 concentration by hit-hunter cAMP assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 360.39, ALogP 5.38, HBA 2, HBD 1, PSA 58.93, QED 0.38
Compound (SMILES): O=C1CC(O)(C(F)(F)F)c2c(C3CCN(c4nc5ccccc5o4)CC3)n[nH]c2N1
InChIKey: MKXIAULZFIZPLF-UHFFFAOYSA-N
Target: Phosphatidylcholine-sterol acyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04180
Assay: Activation of LCAT in human plasma using [14C]cholesterol as substrate in presence of HDL3 incubated for 16 hrs by Ellman's method
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 421.38, ALogP 3.03, HBA 6, HBD 3, PSA 107.28, QED 0.59
Compound (SMILES): COc1cc(/C=C2\SC(=O)N(C)C2=O)c(Br)cc1Oc1ccncc1
InChIKey: HGIZBKBOATYYAM-NVNXTCNLSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 421.27, ALogP 4.31, HBA 6, HBD 0, PSA 68.73, QED 0.69
Compound (SMILES): CN1CCN(c2ccc(Nc3cc(NCc4cccc(NC(=O)CC#N)c4)ncn3)cc2)CC1
InChIKey: CIIMWEUKSPWDTA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and further incubated for 30 mins and subsequently measured after 1 hr by HTRF assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 456.55, ALogP 3.44, HBA 8, HBD 3, PSA 109.21, QED 0.47
Compound (SMILES): CO[C@@H]1C=C[C@@]23c4cc5c(cc4C[N+]([O-])(CCC(C)C)[C@@H]2C(=O)N(C)[C@H]3C1)OCO5
InChIKey: XOHXOHOTEFHITK-CTCHFXMBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate measured every 13 secs by Ellman's method
Measurement: IC50 = 57260 nM (pChEMBL 4.239999771118164)
Descriptors: MW 414.5, ALogP 2.71, HBA 5, HBD 0, PSA 71.06, QED 0.43
Compound (SMILES): O=C(Nc1cc(-c2[nH]c(SCc3ccccc3)nc2-c2ccc(F)cc2)ccn1)C1CC1
InChIKey: NVOVYOYDVUPVOA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK (unknown origin) using ATF-2 as substrate after 1 hr by ELISA
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 444.54, ALogP 5.92, HBA 4, HBD 2, PSA 70.67, QED 0.35
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC1=O
InChIKey: JESNEEWRAFYVMN-RUKGSMDXSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Binding affinity to BRAF (unknown origin) by intrinsic tryptophan fluorescence assay
Measurement: Kd = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 1723.13
Compound (SMILES): COc1cccc(N2C(=O)COc3ccc(-c4cccc(NS(=O)(=O)c5ccc(F)cc5)c4)cc32)c1
InChIKey: MUOGWFWFDHDHOM-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full length N-terminal GST-tagged PI3Kalpha (1 to 1068 residues)/PIK3R1 (1 to 724 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 504.54, ALogP 5.36, HBA 5, HBD 1, PSA 84.94, QED 0.38
Compound (SMILES): Cc1ccc(-c2[nH]c3c(C#N)cnn3c(=O)c2C(C)C)cc1
InChIKey: KLUSZYBPGQMLGG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of KDM5A (unknown origin)
Measurement: IC50 = 20.3 nM (pChEMBL 7.690000057220459)
Descriptors: MW 292.34, ALogP 2.99, HBA 4, HBD 1, PSA 73.95, QED 0.79
Compound (SMILES): Cl.Cl.N=C(N)N(CCCCN1CCC(CCCCCCCOc2ccccc2)CC1)Cc1ccc(C(F)(F)F)cc1
InChIKey: KLSRXJIIDDSGLV-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antagonist activity at histamine H1 receptor in guinea pig ileum preincubated for 10 mins followed by histamine addition during 30 mins equilibration period with washing every 10 mins
Measurement: Kd = 64.57 nM (pChEMBL 7.190000057220459)
Descriptors: MW 546.72, ALogP 7.31, HBA 3, HBD 2, PSA 65.58, QED 0.13
Compound (SMILES): OCc1ccc(Sc2nc3ccccc3[nH]2)o1
InChIKey: PZHJFIJSJBMKBK-UHFFFAOYSA-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 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 246.29, ALogP 2.8, HBA 4, HBD 2, PSA 62.05, QED 0.75
Compound (SMILES): N=C(N)NC(=O)c1nc(-c2cc3ccccc3s2)c(N)nc1N
InChIKey: DDWYBPXXCSQASZ-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human kidney uPA using fluorogenic Z-Pyr-Gly-Arg-MCA as substrate measured after 15 mins by fluorometric analysis
Measurement: Ki = 1414 nM (pChEMBL 5.849999904632568)
Descriptors: MW 327.37, ALogP 1.15, HBA 7, HBD 5, PSA 156.79, QED 0.35
Compound (SMILES): COc1cccc(CN2CCN(c3c(C)n(Cc4c(F)cccc4F)c(=O)n(C[C@H](N)c4ccccc4)c3=O)CC2)c1
InChIKey: RNOMCVVFZXWAEM-LJAQVGFWSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp6-LHRH from human GnRH receptor expressed in CHO-K1 cell membranes incubated for 1 hr by competitive binding assay
Measurement: IC50 = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 575.66, ALogP 3.68, HBA 8, HBD 1, PSA 85.73, QED 0.33
Compound (SMILES): COc1cccc(-c2cc(CNc3cccnc3)ccc2OC)c1
InChIKey: SMOQEMJBMHVCNM-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human full length N-terminal GST-tagged PDE4B1 expressed in baculovirus infected Sf9 cells using cAMP as substrate incubated for 1 hr by fluorescence polarization assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 320.39, ALogP 4.38, HBA 4, HBD 1, PSA 43.38, QED 0.73
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(O[C@@H]2CN(C(=O)c3ccc(Oc4ccccc4)cc3)C[C@H]2Oc2ccc(/C=C/S(=O)(=O)OCC)cc2)cc1
InChIKey: NEUSAXGWGUOUEB-DEOCMSFISA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate after 30 mins
Measurement: IC50 = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 719.83, ALogP 6.5, HBA 10, HBD 0, PSA 134.74, QED 0.13
Compound (SMILES): C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@H](C)F)n1)c1ncn2c1CCc1cc(F)ccc1-2
InChIKey: SQOGVNYGZCZACL-ZJNRKIDTSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant human C-terminal His8-tagged IDH1 R132H mutant expressed in Escherichia coli BL21 assessed as reduction in NADPH consumption using alpha-ketoglutarate as substrate preincubated for 60 mins followed by substrate addition measured for 60 mins in presence of NADPH by diaphorase/resazurin-based assay
Measurement: IC50 = 47.8 nM (pChEMBL 7.320000171661377)
Descriptors: MW 440.45, ALogP 3.76, HBA 7, HBD 1, PSA 85.17, QED 0.65
Compound (SMILES): O=C(Nc1ccc2c(=O)n(O)c(=O)[nH]c2c1)c1ccccc1
InChIKey: SNVBEBZHGWSUOM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNase H activity expressed in Escherichia coli using 32P-labeled template 31Trna RNA and DNA oligonucleotide 21P
Measurement: IC50 = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 297.27, ALogP 1.18, HBA 5, HBD 3, PSA 104.19, QED 0.62