lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)Cn1c(C)cc(=O)n2cc(-c3ccc(Cl)cc3)nc12
InChIKey: RLGJDVZNHWILQI-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) expressed in human HEK293 cells using TG-mTMP as substrate after 2 hrs by fluorescence based plate reader assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 345.79, ALogP 2.69, HBA 6, HBD 0, PSA 65.6, QED 0.68
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1ccc(-c3ccc4c(c3)C(N3CCc5cc(OC)c(OC)cc5C3)C(=O)N4)cc1)CC2
InChIKey: JGNNWOOKUPBSON-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 (unknown origin) expressed in MDCK cells assessed as increase in calcein-AM accumulation after 30 mins by calcein-AM dye based fluorescence assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 605.74, ALogP 6, HBA 7, HBD 1, PSA 72.5, QED 0.26
Compound (SMILES): NC(=O)c1cccc2c1O/C(=C\c1ccc(C(=O)NCCc3nc4c(C(N)=O)cccc4[nH]3)cc1)C2=O
InChIKey: MWUSNBQNIIMQRN-MOSHPQCFSA-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 495.5, ALogP 2.35, HBA 6, HBD 4, PSA 170.26, QED 0.29
Compound (SMILES): O=C(Nc1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)s1)C1CCN(Cc2ccc(F)cc2Cl)CC1
InChIKey: HKCIOSFWIMKXKB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using BTCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 574.94, ALogP 8.43, HBA 4, HBD 1, PSA 45.23, QED 0.25
Compound (SMILES): CC[C@H](C)[C@H](Nc1ccc(NS(=O)(=O)c2ccc(OC)cc2)c2ccccc12)C(=O)O
InChIKey: OMSABDJJGBAOSO-NYHFZMIOSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Displacement of FITC-LDEETGEFL-NH2 from human KEAP1 Kelch domain (322 to 609 residues) measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 27740 nM (pChEMBL 4.559999942779541)
Descriptors: MW 442.54, ALogP 4.56, HBA 5, HBD 3, PSA 104.73, QED 0.45
Compound (SMILES): Oc1ccccc1C1CC(c2ccccc2)=NN1c1nc(-c2ccc(C(F)(F)F)cc2)cs1
InChIKey: UYTDOFZJGUDJGF-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP-2 preincubated for 10 mins followed by Mca-PLGL-Dpa-AR-NH2 substrate addition and measured for 5 mins by fluorescence assay
Measurement: IC50 = 48160 nM (pChEMBL 4.320000171661377)
Descriptors: MW 465.5, ALogP 6.89, HBA 5, HBD 1, PSA 48.72, QED 0.36
Compound (SMILES): CNC(=O)Nc1cc(Oc2cncc(C)c2)c([C@H]2C[C@@H](CO)C2)cn1
InChIKey: ZFKQRXNFXUUWGJ-BETUJISGSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase using 5 mM glucose as substrate in presence of NAD+ by glucose 6-phosphate dehydrogenase coupled assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 342.4, ALogP 2.81, HBA 5, HBD 3, PSA 96.37, QED 0.78
Compound (SMILES): COc1ccc(-c2cnc3c(-c4cccc(C)c4)snc3c2)cc1OC
InChIKey: DKOPTVTUXHJTIO-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding affinity to wild type DNA-tagged human GAK (G13 to Y338 residues) expressed in bacterial expression system by quantitative PCR based KINOMEscan assay
Measurement: Kd = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 362.45, ALogP 5.35, HBA 5, HBD 0, PSA 44.24, QED 0.49
Compound (SMILES): c1ccc2c(CCOc3cc4c(cc3OCCSc3nc5ccccc5s3)C3CCC4N3)cccc2c1
InChIKey: KUYOGFBOBRRTME-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin 2 by FRET assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 524.71, ALogP 7.72, HBA 6, HBD 1, PSA 43.38, QED 0.16
Compound (SMILES): COc1ccc(OC2CCN(c3nc4c(nc3NC3CCC3)CN(C(C)=O)CC4)CC2)c(F)c1.O=C(O)C(F)(F)F
InChIKey: DQGUPTFVGGCHGV-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulation activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Perkin Elmer Lance HTRF Ultrac-AMP assay
Measurement: IC50 = 19900 nM (pChEMBL 4.699999809265137)
Descriptors: MW 469.56, ALogP 3.54, HBA 7, HBD 1, PSA 79.82, QED 0.69
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)nc2sc(-c3ccco3)nc12)c1ccco1
InChIKey: LGVBCTVYQGGJCF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human adenosine A3 receptor expressed in CHO cells after 3 hrs by scintillation counting method
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 388.41, ALogP 4.86, HBA 7, HBD 1, PSA 94.05, QED 0.47
Compound (SMILES): CCN1Cc2cc(NC(=O)NCC(=O)N3CCC[C@@H]3c3ccccc3SC)ccc2NCCC1=O
InChIKey: XPUPLSFJDSEFKR-JOCHJYFZSA-N
Target: Peptidyl-prolyl cis-trans isomerase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08752
Assay: Displacement of fluorescein labelled cyclosporine A derivative from human recombinant CypD (30 to 207 residues) expressed in Escherichia coli cells incubated for 90 mins by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 495.65, ALogP 4.06, HBA 5, HBD 3, PSA 93.78, QED 0.53
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccccc2CC(=O)OC)c1=O
InChIKey: JODTUDZRLOQPNP-LJQANCHMSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP4 expressed in baculovirus infected Sf9 insect cells using Gly-Pro-AMC as substrate measured at 60 secs interval for 20 mins by fluorescence assay
Measurement: IC50 = 56.6 nM (pChEMBL 7.25)
Descriptors: MW 424.5, ALogP 0.72, HBA 8, HBD 1, PSA 99.56, QED 0.54
Compound (SMILES): OC[C@H]1O[C@@H]2SC(N3CCCCC3)=N[C@@H]2[C@@H](O)[C@@H]1O
InChIKey: BDSCGTNHYRPRPS-ISUQUUIWSA-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 288.37, ALogP -0.62, HBA 7, HBD 3, PSA 85.52, QED 0.6
Compound (SMILES): CN(C)S(=O)(=O)c1cc(NC(=O)CCCl)ccc1Cl
InChIKey: XSUSAOLVRUPLQA-UHFFFAOYSA-N
Target: Glutathione S-transferase omega-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P78417
Assay: Inhibition of recombinant GSTO1-1 (unknown origin) expressed in Escherichia coli using S-(4-nitrophenacyl)glutathione as substrate preincubated for 2 mins followed by substrate addition by 4-NPG assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.22, ALogP 2.16, HBA 3, HBD 1, PSA 66.48, QED 0.84
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCc2c(C3CCNCC3)cccc21
InChIKey: VBNRHTPJXKANLL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in CHO-K1 cells incubated for 3 hrs by scintillation counting analysis
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 342.46, ALogP 2.91, HBA 3, HBD 1, PSA 49.41, QED 0.93
Compound (SMILES): COc1ccc(NC(=O)C2CCN(c3nccc4ccsc34)CC2)cc1Cl
InChIKey: BHZMELISRYMTNV-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of strep-tagged and His-tagged full length MALT1 protease (1 to 824 residues) (unknown origin) expressed in baculovirus infected insect cells using AMC-coupled tetrapeptide LRSR as substrate incubated for 50 mins followed by substrate addition and measured after 4 hrs by fluorescence based assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 401.92, ALogP 4.81, HBA 5, HBD 1, PSA 54.46, QED 0.68
Compound (SMILES): CCCN1CCC(c2nc3c(C(N)=O)c(F)ccc3[nH]2)CC1
InChIKey: CRTMDBOMSUUNQZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 29.8 nM (pChEMBL 7.53000020980835)
Descriptors: MW 304.37, ALogP 2.39, HBA 3, HBD 2, PSA 75.01, QED 0.91
Compound (SMILES): CNC(=O)c1cnc(Nc2ccc(F)cn2)cc1Nc1cccc(C(=O)O)c1OC
InChIKey: OSWPUNQXRZLWLJ-UHFFFAOYSA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P29597
Assay: Inhibition of JAK1/TYK2 in human Kit225 T cells assessed as inhibition of STAT phosphorylation by luciferase reporter assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.39, ALogP 3.17, HBA 7, HBD 4, PSA 125.47, QED 0.47
Compound (SMILES): Cc1sc2nc(NC(=O)c3ccccc3)[nH]c(=O)c2c1C
InChIKey: UQCKRXMDAWCFKP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CCPA binding from human A1 receptor expressed in CHO cells by radioligand competitive binding assay
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 299.36, ALogP 2.85, HBA 4, HBD 2, PSA 74.85, QED 0.76
Compound (SMILES): Cc1noc(C)c1-c1nc2sc3c(c2c(=O)[nH]1)CCN(CCCCCC(=O)NO)C3
InChIKey: KBSPCDWRNOULDL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of GST-tagged BRD4 bromodomain (unknown origin) using biotinylated histone H4KAc peptide (1 to 21 residues) as substrate by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.52, ALogP 2.68, HBA 8, HBD 3, PSA 124.35, QED 0.3
Compound (SMILES): Cc1cccc(C#CC=C2CCN(C(=O)Cc3cc(F)cc(F)c3)CC2)n1
InChIKey: YUJYDHJYCTZBKX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Displacement of [3H]MPEP from rat mGlu1 receptor expressed in CHO-TREx cell membranes after 30 mins by liquid scintillation spectrometric analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 366.41, ALogP 3.81, HBA 2, HBD 0, PSA 33.2, QED 0.76
Compound (SMILES): COCc1cc(N2CCNCC2)ccc1CCNC(=O)c1sc2nc(C)ccc2c1N
InChIKey: SWCXQMIVHLRRKC-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 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 439.59, ALogP 2.72, HBA 7, HBD 3, PSA 92.51, QED 0.52
Compound (SMILES): Cc1cc(-c2ccccn2)c(O)c2c1C[C@@H](C)OC2=O
InChIKey: VNCRKIAYIGHPKY-SNVBAGLBSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA using kynuramine as substrate incubated for 10 mins by UPLC-ESI-MS/MS analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 269.3, ALogP 2.86, HBA 4, HBD 1, PSA 59.42, QED 0.81
Compound (SMILES): COc1ccc(-n2cc(NC(=O)c3cccc(NS(=O)(=O)c4ccccc4)c3)cn2)cc1
InChIKey: LPVCMYGKARXPPG-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of bFGFR (unknown origin) incubated for 30 mins by enzyme immunoassay
Measurement: IC50 = 36980 nM (pChEMBL 4.429999828338623)
Descriptors: MW 448.5, ALogP 3.93, HBA 6, HBD 2, PSA 102.32, QED 0.45
Compound (SMILES): O=C(Nc1ccccc1F)c1ccc(NC(=O)c2[nH]c3ccc(Cl)cc3c2-c2ccccc2)c(C(=O)O)c1
InChIKey: ZABOWVZTNWNFBW-UHFFFAOYSA-N
Target: Neurotrypsin (SINGLE PROTEIN), Homo sapiens
UniProt: P56730
Assay: Inhibition of human neurotrypsin
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 527.94, ALogP 6.83, HBA 3, HBD 4, PSA 111.29, QED 0.19
Compound (SMILES): O=C1NC(c2ccccc2)(c2ccsc2)CC(O)=C1Sc1ccccc1Cl
InChIKey: LPEYRTGVFRLICD-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHA by UV endpoint assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 413.95, ALogP 5.73, HBA 4, HBD 2, PSA 49.33, QED 0.57
Compound (SMILES): CCOc1ccc(-c2ccc(CCCc3nn(-c4ccc(C(F)(F)F)cc4)c(=O)n3C3CC3)cc2)cc1CC(=O)O
InChIKey: NYUMBUGIMOFAHC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Antagonist activity at recombinant human PPARdelta assessed as inhibition of GW0742-induced receptor activation after overnight incubation by cell-based luciferase reporter gene assay
Measurement: IC50 = 439 nM (pChEMBL 6.360000133514404)
Descriptors: MW 565.59, ALogP 6.26, HBA 6, HBD 1, PSA 86.35, QED 0.23
Compound (SMILES): C[C@H]1CC[C@]2(C)C(CCCC2(C)C)[C@]1(C)c1cc(O)ccc1O
InChIKey: OQAVXRJRDPHBFF-GVCJGPNSSA-N
Target: Nucleoside diphosphate phosphatase ENTPD5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75356
Assay: Inhibition of human recombinant ENTPD5 expressed in insect cells assessed as reduction in UDP hydrolysis incubated for 1 hr in presence of UMP, GTP and ATP by Escherichia coli UMP kinase pyrH catalyzed UMP phosphorylation coupled luciferase assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 316.49, ALogP 5.62, HBA 2, HBD 2, PSA 40.46, QED 0.66
Compound (SMILES): CCOCc1cc(C)cc(C(=O)NNS(=O)(=O)c2ccccc2F)c1
InChIKey: JRPRFHKTWTUXLH-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 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 366.41, ALogP 2.29, HBA 4, HBD 2, PSA 84.5, QED 0.74
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ncnc4c3cnn4CCN3CCOCC3)cc2)no1
InChIKey: QPWRZMIDXXLFTK-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human N-terminal GST-tagged FLT3 (564 to end residues) expressed by baculovirus in Sf21 insect cells measured after 10 mins in presence of [gamma-33P]ATP by scintillation counter method
Measurement: IC50 = 449 nM (pChEMBL 6.349999904632568)
Descriptors: MW 506.57, ALogP 3.88, HBA 10, HBD 2, PSA 132.46, QED 0.38
Compound (SMILES): Nc1ncnc2c1c(Sc1cccc(Cl)c1)nn2[C@H]1C[C@H](O)[C@@H](COS(N)(=O)=O)O1
InChIKey: OICGDVPCZSVSCO-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 472.94, ALogP 1.08, HBA 11, HBD 3, PSA 168.47, QED 0.47
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4ccccc4Cl)ccc3s1)CCNC2
InChIKey: YVSQXRUZRQBXJN-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 527.12, ALogP 5.56, HBA 7, HBD 3, PSA 75.28, QED 0.25
Compound (SMILES): COc1cc(NCc2cc3cc(C)c(C)cc3[nH]c2=O)ccc1-n1cnnn1
InChIKey: LCHPNLBLXJZGQW-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human Myc-DDK-tagged IDH1 R132H mutant assessed as reduction in NADPH consumption pre-incubated for 15 mins followed by alpha-ketoglutarate substrate and NADPH addition after 45 mins by diaphorase and resazurin dye based assay
Measurement: IC50 = 704 nM (pChEMBL 6.150000095367432)
Descriptors: MW 376.42, ALogP 2.74, HBA 7, HBD 2, PSA 97.72, QED 0.56
Compound (SMILES): COc1cc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccc(F)c23)ccc1C(=O)O
InChIKey: NGAINXNNYFXZPH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Allosteric inhibition of recombinant His6-tagged RORgammat LBD (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition of biotin-labelled SRC-1 peptide recruitment preincubated for 15 mins followed by biotin-labelled SRC-1 peptide addition and measured after overnight incubation by TR-FRET assay
Measurement: IC50 = 586 nM (pChEMBL 6.230000019073486)
Descriptors: MW 492.81, ALogP 5.91, HBA 5, HBD 1, PSA 81.42, QED 0.36
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc(OCc2cn(-c3ccc(Cl)cc3)nn2)cc1
InChIKey: BQAMONBAWGMQHW-MFOYZWKCSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 catalytic activity using arachidonic acid as substrate pre-incubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA method
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 428.93, ALogP 3.99, HBA 7, HBD 1, PSA 69.04, QED 0.49
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(c5ccc(OC)c(Cl)c5)CC4)cc3)[nH]c2c1=O
InChIKey: AHGJYHAYXWNJDJ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from recombinant human A2B adenosine receptor expressed in CHO cell membranes measured after 75 mins in presence of adenosine deaminase by liquid scintillation counting method
Measurement: Ki = 0.352 nM (pChEMBL 9.449999809265137)
Descriptors: MW 559.05, ALogP 2.66, HBA 8, HBD 2, PSA 133.39, QED 0.36
Compound (SMILES): Clc1ccccc1/C=C1\C=C(CCN2CCOCC2)c2ccccc21
InChIKey: QBWVLQZGKDMJNA-KNTRCKAVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor
Measurement: Ki = 862 nM (pChEMBL 6.059999942779541)
Descriptors: MW 351.88, ALogP 5, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): CCc1cc(NC(=O)Nc2ccc(-c3cnc(Nc4nc(C)nc(N5CCN(CC)CC5)n4)s3)cc2)no1
InChIKey: KAHWPKVYLPYBER-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 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 534.65, ALogP 4.38, HBA 11, HBD 3, PSA 137.23, QED 0.3
Compound (SMILES): N=C(N)c1ccc(NCc2nc(-c3ccccc3)c[nH]2)cc1OCc1cccnc1
InChIKey: ZDLCAMFQMDNCSU-UHFFFAOYSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Inhibition of recombinant 6His-Q-FLAG tagged human KLK5 expressed in baculovirus infected Sf9 insect cells using (Tos-Gly-Pro-Arg)2[R110].2TFA as substrate measured at 30 secs interval for 5 mins by fluorescence intensity assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 398.47, ALogP 3.95, HBA 5, HBD 4, PSA 112.7, QED 0.27
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(C4=CCN(CCC#N)CC4)cc3n2)cc1Cl
InChIKey: QUMNLFLHNAQNCC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 41.7 nM (pChEMBL 7.380000114440918)
Descriptors: MW 422.92, ALogP 4.67, HBA 6, HBD 0, PSA 62.79, QED 0.58
Compound (SMILES): COc1ccccc1-c1ccc(Nc2nc(N[C@H]3CC[C@H](N)CC3)nc3c2ncn3C2CCCC2)cn1
InChIKey: IFIVGTKFSDSSPZ-WGSAOQKQSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of recombinant human 3C cleavage site/N-terminal GST-His6 fused PDGFR alpha C-terminal fragment (Q551 to L1089 residues) harboring V561D mutant expressed in baculovirus infected Sf9 insect cells using AGLT peptide as substrate in presence of [gamma-33P]-ATP
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 498.64, ALogP 5.44, HBA 9, HBD 3, PSA 115.8, QED 0.31
Compound (SMILES): Clc1cccc(CNc2nc(C#Cc3ccc(Cl)s3)nc3[nH]cnc23)c1
InChIKey: YLUPQKCHATVQQM-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]Rauwolscine from human alpha 2B adrenergic receptor expressed in HEK293T cells by radioligand binding assay
Measurement: Ki = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 400.29, ALogP 4.73, HBA 5, HBD 2, PSA 66.49, QED 0.49
Compound (SMILES): Cc1c(C(=O)N2CC(N3CCC(F)(F)C3)C2)cnn1-c1nc2c(ccn2C)c(=O)[nH]1
InChIKey: KNSRMCLHIWNQGD-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 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 417.42, ALogP 0.92, HBA 7, HBD 1, PSA 92.05, QED 0.68
Compound (SMILES): Nc1cc(OCc2ccccc2)c2nn[nH]c2n1
InChIKey: PGPKPCJHHWZBLN-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human PMN leukocytes MPO peroxidation activity using H2O2 as substrate preincubated for 10 mins followed by H2O2 addition and measured for 15 mins by amplex red reagent based assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 241.25, ALogP 1.51, HBA 5, HBD 2, PSA 89.71, QED 0.73
Compound (SMILES): C#CCSc1nc(Sc2nnnn2C)c(C#N)c(-c2cccc(Cl)c2)n1
InChIKey: JYLCBZMBFBSWLG-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Binding affinity to N-terminal His6-tagged recombinant human DCN1 expressed in Escherichia coli BL21-AI assessed as reduction in DCN1-FAM-labelled N-terminal acetylated UBE2M (1 to 12 residues) protein-protein interaction after 30 mins by fluorescence polarization competitive binding assay
Measurement: IC50 = 644.13 nM (pChEMBL 6.190000057220459)
Descriptors: MW 399.89, ALogP 3.07, HBA 9, HBD 0, PSA 93.17, QED 0.28
Compound (SMILES): C=CCOc1ccc(-c2ncc(C(=O)O)c(=O)[nH]2)cc1-n1ccnn1
InChIKey: SVZUVLWFGGHKRJ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate incubated for 15 mins followed by substrate addition and measured at 30 sec interval for 2 mins by spectrophotometrically
Measurement: IC50 = 43.7 nM (pChEMBL 7.360000133514404)
Descriptors: MW 339.31, ALogP 1.28, HBA 7, HBD 2, PSA 122.99, QED 0.65
Compound (SMILES): C[C@@H](N)CN1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1
InChIKey: NRUYFUDQNNLGKO-YWVKMMECSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human recombinant arginase 1 expressed in Escherichia coli BL21 (DE3) assessed as reduction in urea production using L-arginine as substrate in presence of MnSO4 incubated for 60 mins by o-phthaldialdehyde/N-(1-naphthyl)ethylene-diamine dihydrochloride reagent based colorimetric assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 273.14
Compound (SMILES): CCOC(=O)c1cccc(CSc2nc(-c3ccc(C)cc3)c(C#N)c(=O)[nH]2)c1
InChIKey: MPBOXDWGHYBOFO-UHFFFAOYSA-N
Target: 2-amino-3-carboxymuconate-6-semialdehyde decarboxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDX5
Assay: Inhibition of human recombinant ACMSD1 expressed in Escherichia coli BL21 (DE3) cells assessed as reduction in conversion of 3-OH-anthranilic acid into ACMS by spectrophotometry
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 405.48, ALogP 4.09, HBA 6, HBD 1, PSA 95.84, QED 0.38
Compound (SMILES): COc1ccc(OCCN2CCN(C(=O)c3cc4ccccc4n3C)CC2)cc1
InChIKey: LOOPVARSTUYIDY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: D3 Radioligand Binding Assay: Compounds were tested for their ability to compete with the orthosteric radioligand [3H]methylspiperone for binding to the D3 DAR using stable HEK cell lines expressing the D3 DAR (Codex Biosciences, Gaithersburg, Md., Catalogue no. CB-80300-206) as described in the detailed protocol below presented in Table 5. Cells were cultured in Dulbecco's modified Eagle's Medium (Corning, catalogue no. 10-013) containing 10% FBS, 1,000 units/mL Penicillin, 1,000 mg/mL Streptomycin, 100 mM sodium pyruvate, 1 μg/mL Gentamicin, and 250 mg/mL G418. All cells were maintained at 37° C. in 500 CO2 and 90% humidity. For radioligand binding assays cells were removed mechanically using calcium-free Earle's balanced salt solution (EBSS). Intact cells were collected by centrifugation and then lysed with 5 mM Tris-HCl and 5 mM MgCl2 at pH 7.4. Homogenates were centrifuged at 30,000×g for 30 minutes. The membranes were re-suspended in EBSS (US Biological, catalogue no. E0249-05) pH 7.4 to a concentration of 16 μg/mL. For competition binding studies, membrane preparations were incubated for 90 minutes at room temperature with various concentrations of compound and a single concentration of [3H]methylspiperone (Perkin Elmer, NET856) in a reaction volume of 250 μL. Non-specific binding was determined in the presence of 4 μM (+)-butaclamol (Sigma-Aldrich, catalogue no. D033). Bound ligand was separated from unbound by filtration through GF/C filters using a PerkinElmer cell harvester and quantified on a Top-count (PerkinElmer). Ki values were determined using Cheng-Prusoff equation from observed IC50 values and ligand Kd values from separate saturation experiments.
Measurement: EC50 = 617 nM (pChEMBL 6.210000038146973)
Descriptors: MW 393.49, ALogP 3.02, HBA 5, HBD 0, PSA 46.94, QED 0.65
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](OCCc2ccc(O)c(O)c2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H]1OC(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: CHCBSUXEBKZFGJ-RLCKCSFISA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of recombinant ovine COX2 using arachidonic acid as substrate preincubated for 15 mins followed by arachidonic acid addition measured after 2 mins by ELISA
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 798.74, ALogP -1.98, HBA 20, HBD 10, PSA 310.28, QED 0.06
Compound (SMILES): COC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)Cc1nc2cc(Cl)ccc2s1
InChIKey: MCOAZCSVYZUNCO-XWGVYQGASA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Inhibition of C-terminal fluorescein-labeled human TCF4 (7 to 51 residues) binding to wild-type C-terminal His6-tagged beta-catenin (138 to 781 residues) expressed in Escherichia coli BL21 DE3 measured after 2.5 hrs by fluorescence polarization assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 683.14, ALogP 2.86, HBA 9, HBD 5, PSA 201.09, QED 0.12
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2ccc(C(=O)O)c(O)c2)c1)[C@@H](CC)N(O)C=O
InChIKey: NKHDYQAFAVALTJ-IFMALSPDSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 499.56, ALogP 3.38, HBA 6, HBD 5, PSA 156.27, QED 0.09
Compound (SMILES): Cc1cc(N)nc2cc(-c3ccc(Cl)c(CN)c3)ccc12
InChIKey: INYSWISCOURXPI-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat nNOS expressed in Escherichia coli expression system assessed as reduction in NO production in presence of L-arginine measured for 30 sec by hemoglobin capture assay
Measurement: Ki = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 297.79, ALogP 3.9, HBA 3, HBD 2, PSA 64.93, QED 0.75
Compound (SMILES): CCOC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc(-c3cccc4cc[nH]c34)nn2C)cc1
InChIKey: HECIIDBJDJAWPX-MRXNPFEDSA-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 = 3001 nM (pChEMBL 5.519999980926514)
Descriptors: MW 494.57, ALogP 3.4, HBA 7, HBD 2, PSA 123.15, QED 0.36
Compound (SMILES): CC(=O)N1CCc2nc(N3CCC([C@@H](F)c4ccc(F)cc4F)CC3)c(NC(C)C)nc2C1
InChIKey: TZLIJUSGPVQVEO-JOCHJYFZSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: cAMP assay A.1: This cell based assay measures the ability of compounds to inhibit the constitutive cAMP activity of GPR6 receptor expressed in CHO-K1 cells. CHO cells were stably expressed with GPR6 receptor, whose expression is controlled by a tetracycline inducable element. The cells were cultured in medium containing F12K, 10% FBS, 1% Penn/Strep, 200 ug/mL Hygromycin. GPR6 receptor expression was induced for 20 hrs with 1 μg/ml doxycycline (sigma D9891) in growth media. After addition of doxycycline cells were plated at a density of 250-500 cells per well in half-volume black clear bottom plates (Costar) and place in an incubator (37°, 5% C(O)2) for 20 hours prior to cAMP assays. Culture media was removed from cells and they were washed with 50 μL of Ringer's Buffer (MgCl2 0.047 mg/mL, NaH2PO4 0.18 mg/mL, Na2HPO4 0.1 mg/mL, KCl 0.34 mg/mL, NaHC(O)3 1.26 mg/mL, D-glucose 1.8 mg/mL, NaCl 7 mg/mL; pH=7.4). Compounds suspended in DMSO were diluted in Ringer's Buffer containing 0.5% fatty acid free BSA and incubated on cells for 45 min at 37° and 5% C(O)2. After incubation cells were incubated for 10 min at room temp with Eu-cAMP tracer solution from a Perkin Elmer Lance HTRF UltracAMP assay kit (TRF0264). Then ULight-anti-cAMP solution from the Lance HTRF kit was added and incubated on a shaker at room temp for 1 hour prior to HTRF detection in a BMG PolarStar Omega. IC50 curves were generated with a four-parameter logistic equation using GraphPad Prism 5.03.
Measurement: IC50 = 37800 nM (pChEMBL 4.420000076293945)
Descriptors: MW 461.53, ALogP 4.41, HBA 5, HBD 1, PSA 61.36, QED 0.72
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2c(C(F)(F)F)ccn(CC(=O)Nc3ccc([N+](=O)[O-])cc3)c2=O)c1
InChIKey: BBVRZYJSAUKXCO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV1 reverse transcriptase assessed as reduction in biotin-dUTP incorporation using poly(A)/oligo(dT)15 as template/primer after 1 hr by ELISA
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 492.8, ALogP 4.73, HBA 7, HBD 1, PSA 127.26, QED 0.39
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)C(C)C)C(C)C)C(N)=O
InChIKey: SOMCADITUMRMIA-ZZUISSKASA-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 2678.15
Compound (SMILES): Cc1[nH]c2c(C3=CC(O)CCC3)c(-c3ccccc3)nn2c(=O)c1-c1ccc2ncccc2c1
InChIKey: PCHMNHOSVFEIRM-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 448.53, ALogP 5.14, HBA 5, HBD 2, PSA 83.28, QED 0.4
Compound (SMILES): Cc1c(C(=O)N2CCN(c3nnc(-c4ccccc4Cl)o3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: HTOZUJBIVIRFIK-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 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 505.93, ALogP 2.18, HBA 10, HBD 1, PSA 130.45, QED 0.39
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cccc(-c2ccc(F)cc2)c1
InChIKey: AFRSOMGMYAVULT-HXUWFJFHSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 429.49, ALogP 3.34, HBA 4, HBD 3, PSA 98.74, QED 0.16
Compound (SMILES): CCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC(=O)CSc1nnnn1C
InChIKey: CEGWQMRNALOTDI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR autophosphorylation in human A549 cells by Western blot analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 489.92, ALogP 3.79, HBA 11, HBD 1, PSA 116.94, QED 0.22
Compound (SMILES): COc1ccc(-c2c(Nc3cnc(N)cn3)[nH]c3c(C4=CCCCC4)c(-c4ccccc4)nn3c2=O)cc1
InChIKey: OHFOVGVRMFUPEN-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 505.58, ALogP 5.44, HBA 8, HBD 3, PSA 123.22, QED 0.28
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@@H]2F)c(=O)[nH]1
InChIKey: FMLUJZYJYOSNRI-VCGXYPBASA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of recombinant rat C-terminal His-tagged soluble form of CD73 expressed in baculovirus infected Sf9 insect cells using [2,8-3H]AMP as substrate measured after 25 mins by scintillation counting method
Measurement: Ki = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 404.18, ALogP -1.53, HBA 8, HBD 5, PSA 188.38, QED 0.35
Compound (SMILES): COc1ccc(/C=C(\C)C(=O)c2cc(OC)c(OC)c(OC)c2)cc1OCCCC(=O)NO
InChIKey: SKWOXITZTDAWTM-RVDMUPIBSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys(Ac)-AMC as substrate incubated for 60 mins by fluorescence assay
Measurement: IC50 = 996 nM (pChEMBL 6)
Descriptors: MW 459.5, ALogP 3.67, HBA 8, HBD 2, PSA 112.55, QED 0.16
Compound (SMILES): O=S(=O)(Nc1ccncn1)c1cc2c(cc1F)[C@@H](N1CC[C@H](C(F)(F)F)C[C@@H]1c1cnco1)CCO2
InChIKey: XZNZRSNKKFNAKZ-RRQGHBQHSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Displacement of [3H]GX-545 from full length human Nav1.7 VSD4 domain expressed in HEK cell membranes measured after 20 hrs by liquid scintillation counting method
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 527.5, ALogP 4.24, HBA 8, HBD 1, PSA 110.45, QED 0.49
Compound (SMILES): Cc1c(C(=O)N2CCN(c3nc(-c4ccc(Cl)nc4)cs3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: XOSLCIQWMASABA-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 521.99, ALogP 2.65, HBA 10, HBD 1, PSA 117.31, QED 0.36
Compound (SMILES): c1csc(-c2noc(-c3ccc(C4=NCCN4)cc3)n2)c1
InChIKey: LLEZBBWJEOGCDU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA expressed in insect cell microsomes using kynuramine as substrate preincubated with substrate for 30 mins followed by enzyme addition and measured after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 296.36, ALogP 2.81, HBA 6, HBD 1, PSA 63.31, QED 0.81
Compound (SMILES): CN1c2ccc(OC(=O)NCCCCCCN3CCN(C(=O)OC(C)(C)C)CC3)cc2CN2CCc3ccccc3C21
InChIKey: JWDZYMWCIUELOK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 2.5 mins by DTNB reagent based spectrometric method
Measurement: IC50 = 123.03 nM (pChEMBL 6.909999847412109)
Descriptors: MW 577.77, ALogP 5.39, HBA 7, HBD 1, PSA 77.59, QED 0.42
Compound (SMILES): O=S(=O)(NCCNCc1ccc2cc(-c3cccnc3)ccc2c1)c1cccc2cnccc12
InChIKey: CACFDXCYYOBHIN-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human N-terminal GST/His6-fused FLT3 ITD mutant (R571 to S993 residues) expressed in Sf9 insect cells assessed as residual activity using ULightTM-TK peptide as substrate incubated for 90 mins under dark condition by FRET assay
Measurement: IC50 = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 468.58, ALogP 4.52, HBA 5, HBD 2, PSA 83.98, QED 0.33
Compound (SMILES): CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)C(F)CN(C(C)C)C2
InChIKey: PLZIWRORJTWQSI-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 389.52, ALogP 5.22, HBA 5, HBD 1, PSA 45.23, QED 0.67
Compound (SMILES): CC(=C(C#N)C(N)=O)c1ccc(Cl)cc1Cl
InChIKey: MJNZHUHCIXDTLG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Positive allosteric modulation of GABA-A alpha1beta3gamma2S receptor (unknown origin) expressed in Xenopus laevis oocytes assessed as increase in GABA-induced chloride current after 15 mins at -70 mV holding potential by two-microelectrode voltage clamp method
Measurement: EC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 255.1, ALogP 2.78, HBA 2, HBD 1, PSA 66.88, QED 0.65
Compound (SMILES): CC1=CC(=O)/C(=C/N2C(=O)/C(=C/c3cccc(O)c3)SC2=S)C(=O)O1
InChIKey: XWRJSXFGIHCWRZ-AQNQMEFGSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of N-terminal 6x-His-tagged recombinant human SOS1 catalytic domain (residues 564 to 1049 residues) expressed in Escherichia coli BL21 (DE3) assessed as reduction in 50 nM SOS1-mediated GDP/GTP nucleotide exchange upon 2 uM N-terminal-GST-tagged H-Ras (1 to 166 residues) by BODIPY-FL-GDP dissociation assay
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 373.41, ALogP 2.51, HBA 7, HBD 1, PSA 83.91, QED 0.37
Compound (SMILES): C=CCOCC(S)C[SeH]
InChIKey: UVGJRERCPPQFPB-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 38600 nM (pChEMBL 4.409999847412109)
Descriptors: MW 211.19
Compound (SMILES): Cc1c(C(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: QXMUKRUQIAHCPP-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 503.49, ALogP 0.94, HBA 8, HBD 1, PSA 125.67, QED 0.44
Compound (SMILES): NS(=O)(=O)CCNC(=O)/C(Cc1cccc(Br)c1)=N/OC1CCCCO1
InChIKey: YJHNCWRDYVBWMR-XSFVSMFZSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 expressed in Escherichia coli BL21 (DE3) by stopped-flow CO2 hydration assay
Measurement: Ki = 8060 nM (pChEMBL 5.090000152587891)
Descriptors: MW 448.34, ALogP 1.3, HBA 6, HBD 2, PSA 120.08, QED 0.46
Compound (SMILES): FC(F)(F)Cc1cc2c(N[C@H]3CC[C@@H](N[C@H]4C[C@@H]4c4ccccc4)CC3)ncnc2s1
InChIKey: GHFWKCSPLHGKTP-HNAWSFBYSA-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 = 241.95 nM (pChEMBL 6.619999885559082)
Descriptors: MW 446.54, ALogP 5.66, HBA 5, HBD 2, PSA 49.84, QED 0.51
Compound (SMILES): CCCc1cc(N2CCN(CCOc3cccc4ccccc34)CC2)n2nc3nc(C)cc(C)c3c2n1
InChIKey: UQNSXMUYSZHSLG-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human A2780/ADR cells preincubated for 30 mins followed by calcein AM addition and measured at 60 secs time interval by fluorescence assay
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 494.64, ALogP 5.2, HBA 7, HBD 0, PSA 58.79, QED 0.31
Compound (SMILES): O=C1N[C@H](c2cncc(C#Cc3cccnc3)c2)[C@@H](c2ccc(F)cc2)O1
InChIKey: AVGFRDZHGXFJLY-WOJBJXKFSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-MPEPy from human mGluR5A transfected in HEK293 cell membranes after 60 mins by microbeta liquid scintillation counting analysis
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 359.36, ALogP 3.54, HBA 4, HBD 1, PSA 64.11, QED 0.71
Compound (SMILES): COc1cc2sc(C(=O)CCC(=O)O)cc2c(F)c1OC
InChIKey: FPHWMOHUYYVZQR-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1 Dual cells assessed as IRF reporter activation incubated for 20 hrs by quanti-blue SEAP reporter gene assay
Measurement: EC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 312.32, ALogP 3.11, HBA 5, HBD 1, PSA 72.83, QED 0.83
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1ccc(Br)cc1C(=O)OCC)c(=O)n2C
InChIKey: IUIXXBHHDXVGRB-GOSISDBHSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 (unknown origin) using Gly-Pro-AMC as substrate preincubated for 15 mins followed by substrate addition measured at 60 secs interval for 20 mins by fluorometic method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 557.45, ALogP 1.83, HBA 10, HBD 1, PSA 117.38, QED 0.36
Compound (SMILES): COC(=O)c1ccc(OC)c(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)c1
InChIKey: MQRMBCNBCPQXQF-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Activation of recombinant human C-terminal His6-tagged ERAP2 expressed in baculovirus infected BTA-TN-5B1-4 insect cells using R-AMC as substrate measured after 1 hr by fluorescence assay
Measurement: AC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 472.49, ALogP 4.29, HBA 6, HBD 1, PSA 84.94, QED 0.63
Compound (SMILES): CCc1nc(NC(C)=O)[nH]c1-c1cn(S(=O)(=O)c2ccccc2)c2ccccc12
InChIKey: IPWJPXDVFVWHMR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-methylspiperone from human D2 long receptor expressed in HEK293 cells measured after 1 hr by liquid scintillation counter method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 408.48, ALogP 3.79, HBA 5, HBD 2, PSA 96.85, QED 0.53
Compound (SMILES): CCc1nc(C(N)=O)c(Nc2ccc(N3CCN(C(C)C)CC3)c(C)c2)nc1N[C@H]1CC[C@H](O)CC1.O=C(O)/C=C/C(=O)O
InChIKey: DMQFSFUHIYNGQN-ARESDHNASA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of GST-tagged human ROS cytoplasmic domain (1883 to 2347 amino acids) expressed in baculovirus expression system pre-incubated before peptide substrate and ATP addition and measured after 30 mins
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 495.67, ALogP 3.44, HBA 8, HBD 4, PSA 119.64, QED 0.44
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cccc(-c2cc(OC)nnc2OC)c1
InChIKey: OYRYVUXUXOPILW-GOSISDBHSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 473.53, ALogP 2.01, HBA 8, HBD 3, PSA 142.98, QED 0.12
Compound (SMILES): Cl.Cl.O=C(Cn1cc(C(=O)NCc2ncccc2F)cn1)NCCc1nc2ccccc2[nH]1
InChIKey: NEHJLXVQVOUWKM-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Binding affinity to C-terminal FLAG-tagged human ferroportin expressed in Pichia pastoris assessed as reduction in inhibition of binding of TMR-hepcidin to Fpn incubated for 90 mins by fluorescence polarization assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 421.44, ALogP 1.58, HBA 6, HBD 3, PSA 117.59, QED 0.4
Compound (SMILES): CNC(=O)C[C@H]1COc2cc(C#N)ccc2N1C(=O)c1ccc2c(c1)NC(=O)CO2
InChIKey: BQUVGFBXPQYTCL-AWEZNQCLSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to recombinant human GR LBD by fluormone GS red-fluorescence polarization assay
Measurement: Ki > 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 406.4, ALogP 1.43, HBA 6, HBD 2, PSA 120.76, QED 0.8