lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=C(N)c1ccc(NCc2nc(-c3ccccc3)c[nH]2)cc1OCc1cccc(Cl)c1
InChIKey: ABRSGLJVNXRJGH-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 431.93, ALogP 5.21, HBA 4, HBD 4, PSA 99.81, QED 0.23
Compound (SMILES): Cc1cc(OC2CCCCC2)cc(C(=O)Nc2ccccn2)n1
InChIKey: SHVIFHGLGCZXHP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor assessed as inhibition of glutamate induced-calcium mobilization
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 311.39, ALogP 3.75, HBA 4, HBD 1, PSA 64.11, QED 0.93
Compound (SMILES): CC(=O)N1CC2CC(c3ccc(CCOc4cc(Cl)cc(Cl)c4)cc3)=C(C(=O)N(C)CCc3ccccc3)C(C1)N2
InChIKey: ULBPOWKCTBZQCC-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin 2 using Dabcyl-ERNIef:LSFP-EDANS as substrate incubated for 40 mins by FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 592.57, ALogP 5.66, HBA 4, HBD 1, PSA 61.88, QED 0.35
Compound (SMILES): CN1CCCc2c1nc(N1CCC3(CC1)C(=O)N(C)c1cc(OCCN4CCCCC4)cc(F)c13)[nH]c2=O
InChIKey: AOHDVRMMHYGYNT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of recombinant human N-terminal TEV cleavage site-fused/FLAG-poly his-tagged TNKS SAM-PARP domain (1024 to 1327 residues) expressed in Escherichia coli assessed as reduction in auto-PARylation preincubated for 10 mins followed by biotinylated-NAD+ addition and measured after 45 mins by ELISA
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 524.64, ALogP 2.67, HBA 7, HBD 1, PSA 85.01, QED 0.64
Compound (SMILES): COc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CN2CCN(S(=O)(=O)c3ccc(N)cc3)CC2=O)cc1
InChIKey: REXBCEZWZOLFMN-SANMLTNESA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Binding affinity to HIV1 capsid protein hexamer assessed as dissociation constant by SPR analysis
Measurement: Kd = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 579.68, ALogP 1.5, HBA 7, HBD 2, PSA 142.35, QED 0.35
Compound (SMILES): CCCCc1nc(Cl)c(CNC(=O)C(CS)Cc2ccc3ccccc3c2)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: CHKOUVAKPRIMRS-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of Europium-labeled angiotensin-2 from human AT1 receptor expressed in CHOK1 cell membranes after 120 mins by DELFIA
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 626.22, ALogP 7.85, HBA 5, HBD 3, PSA 84.22, QED 0.12
Compound (SMILES): CCCCN1CCN(c2cccc(CC)c2Cl)CC1
InChIKey: YTGXGXKZORFSRT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2L receptor expressed in HEK293 cell membranes incubated for 1 hr by liquid scintillation counting analysis
Measurement: Ki = 2.93 nM (pChEMBL 8.529999732971191)
Descriptors: MW 280.84, ALogP 3.82, HBA 2, HBD 0, PSA 6.48, QED 0.81
Compound (SMILES): Nc1ncnc2c1c(Sc1ccc(Cl)cc1)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O
InChIKey: MZMZXMMQQNHJOV-UBEDBUPSSA-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 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 488.94, ALogP 0.05, HBA 12, HBD 4, PSA 188.7, QED 0.37
Compound (SMILES): N#Cc1c(N)nc2c(c1-c1ccc3c(c1)OCO3)CCCC2
InChIKey: XLHNDQCQIVHZLN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human A2AR expressed in CHO cells after 90 mins by radioligand binding assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 293.33, ALogP 2.81, HBA 5, HBD 1, PSA 81.16, QED 0.87
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)B(O)O)[C@@H](CS)N1C(=O)c2ccccc2C1=O
InChIKey: OAVOXSKIFPDVFR-CVEARBPZSA-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 = 32820 nM (pChEMBL 4.480000019073486)
Descriptors: MW 398.25
Compound (SMILES): Cc1ccc(CC(=O)Nc2ccc3[nH]c(-c4ccc(Cl)cc4)nc3c2)cc1
InChIKey: RLHZJCGCOIPKCS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using Poly (Glu, Tyr) 4:1 as substrate preincubated with substrate followed by enzyme challenge for 1 hr by ELISA
Measurement: IC50 = 73.7 nM (pChEMBL 7.130000114440918)
Descriptors: MW 375.86, ALogP 5.37, HBA 2, HBD 2, PSA 57.78, QED 0.5
Compound (SMILES): CCCCc1cc2c(N)nc3ccc(C)cc3n2n1
InChIKey: LIGDQMFGEPZFJL-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK-blue cells assessed as inhibition of CL264-induced NFkappaB activation after 24 hrs using qunati-blue reagent by SEAP reporter gene-based spectrophotometric method
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 254.34, ALogP 3.12, HBA 4, HBD 1, PSA 56.21, QED 0.78
Compound (SMILES): CCCCn1c(C)c2c(c1C)C(=O)N(CN1CCN(c3ccc(F)cc3F)CC1)C2=O
InChIKey: XVUWDBNBKRUKIX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin) assessed as suppression of PGG2 conversion to PGH2 incubated fro 2 mins by TMPD based colorimetric assay
Measurement: IC50 = 45400 nM (pChEMBL 4.340000152587891)
Descriptors: MW 430.5, ALogP 3.56, HBA 5, HBD 0, PSA 48.79, QED 0.66
Compound (SMILES): COc1cccc(-c2cc(NC(=O)[C@H]3CN(C#N)CCO3)ncn2)c1
InChIKey: HWVXKQCCYHHULG-OAHLLOKOSA-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 339.36, ALogP 1.27, HBA 7, HBD 1, PSA 100.37, QED 0.84
Compound (SMILES): CC(Nc1ncnc(N)c1C#N)C1=Nc2cccc(Cl)c2S(=O)(=O)N1c1ccccc1
InChIKey: QMJILXLIXCRYEW-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of His-tagged recombinant human PI3K p110delta/p85alpha using lipid substrate incubated for 2 hrs by ADP-Glo assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 453.92, ALogP 3.32, HBA 8, HBD 2, PSA 137.36, QED 0.62
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=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(=O)N[C@@H](C)C(N)=O
InChIKey: JCYQICMGDYRSPJ-RUIOJAQPSA-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 2588
Compound (SMILES): CCCCCCCNc1ccc(C(=O)c2c(-c3ccc(OC)cc3)oc3ccccc23)cc1
InChIKey: HSDFKLVQDCDZNY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of 3[H]-CP55940 from human recombinant CB1 receptor expressed in HEK293 cell membranes measured after 90 mins
Measurement: IC50 = 5840 nM (pChEMBL 5.230000019073486)
Descriptors: MW 441.57, ALogP 7.72, HBA 4, HBD 1, PSA 51.47, QED 0.19
Compound (SMILES): C#CCN1CCC(CCc2ccc(C(N)=O)cc2)CC1
InChIKey: HYLQCDKLVVMYBS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human microsomal MAOB expressed in baculovirus infected BTI insect cells using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured over 20 mins by amplex red reagent-based horseradish peroxidase-coupled fluorometric assay
Measurement: IC50 = 5554.5 nM (pChEMBL 5.25)
Descriptors: MW 270.38, ALogP 2.06, HBA 2, HBD 1, PSA 46.33, QED 0.83
Compound (SMILES): CCN(C)C(=O)Oc1cc(C(C)N(C)CC)cc2cccnc12
InChIKey: BZBYEBQYIGACAU-UHFFFAOYSA-N
Target: Acetylcholine receptor subunit epsilon (SINGLE PROTEIN), Rattus norvegicus
UniProt: P09660
Assay: Inhibition of rat brain cortex AChE using acetylthiocholine iodide as substrate incubated for 15 mins by spectrophotometry
Measurement: IC50 = 40700 nM (pChEMBL 4.389999866485596)
Descriptors: MW 315.42, ALogP 3.7, HBA 4, HBD 0, PSA 45.67, QED 0.84
Compound (SMILES): COc1ccc(OCCN2CCN(C(=O)c3ccccc3)CC2)cc1
InChIKey: UXXVKIMDJCJFRO-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human D3R expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 548 nM (pChEMBL 6.260000228881836)
Descriptors: MW 340.42, ALogP 2.53, HBA 4, HBD 0, PSA 42.01, QED 0.81
Compound (SMILES): CCC(=O)c1ccc(OCCCCN2CCN(c3cnccn3)CC2)cc1
InChIKey: HKJDUBAIDPYVDK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from full length recombinant human H3R expressed in HEK293 cell membranes after 90 mins by beta scintillation counting method
Measurement: Ki = 3627 nM (pChEMBL 5.440000057220459)
Descriptors: MW 368.48, ALogP 3.05, HBA 6, HBD 0, PSA 58.56, QED 0.5
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC1=O
InChIKey: STKPRFWUCQPKJQ-NGUNKWLVSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Inhibition of LAP binding to human integrin alphavbeta8 receptor after 1 hr by solid-phase binding assay
Measurement: IC50 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 962.12, ALogP -3.62, HBA 12, HBD 12, PSA 372.62, QED 0.06
Compound (SMILES): Cc1cc(C(=O)Nc2cc(C#N)ccc2N2CCC(Oc3ccc(F)cc3F)CC2)no1
InChIKey: MGKDQLOPGSOSJX-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 438.43, ALogP 4.43, HBA 6, HBD 1, PSA 91.39, QED 0.63
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]1CCC[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CCC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H]1CCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H]1CNC[C@@H]1C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O)C(C)C
InChIKey: SXJQHEZDJNYSLF-DQMXJKDISA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1 receptor expressed in HEK293 cells assessed as increase in cAMP accumulation after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 3439.88
Compound (SMILES): CC(C)c1ccc(/C=C/c2nc(NCCN(C)C)c3ccccc3n2)cc1
InChIKey: LCVYLGLBRYMTLX-SDNWHVSQSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wildtype FLT3 (unknown origin) using TAMRA-Src-tide as substrate measured after 1 hr in presence of ATP at its Km concentration by IMAP-FP assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 360.51, ALogP 4.9, HBA 4, HBD 1, PSA 41.05, QED 0.65
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)NCCOCCOCC(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O)[C@@H](C)O
InChIKey: QRXDAXBOTYUFEL-ZPJGIRPASA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of TMR-labelled PDI from human GST tagged MDM2 (1 to 139 residues) expressed in Escherichia coli BL21 (DE3) cells preincuabted for 1 hr with TMR-labelled PDI followed by compound addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 1835.1
Compound (SMILES): O=C(Oc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@H](O)C2)c1cc(O)c(O)c(O)c1
InChIKey: WKIHBIBUCQPPBY-NQIIRXRSSA-N
Target: Synaptojanin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15056
Assay: Inhibition of C-Myc/DDK-tagged human recombinant SYNJ2 expressed in HEK293T cells assessed as reduction in 5'-phosphatase activity incubated for 8 mins using fluorescently-labeled PI(3,4)P2 probe and Tapp1 PH-domain as detector protein by fluorescence polarization competitive assay
Measurement: IC50 = 3440 nM (pChEMBL 5.460000038146973)
Descriptors: MW 442.38, ALogP 2.18, HBA 10, HBD 7, PSA 177.14, QED 0.18
Compound (SMILES): FC(F)(F)c1cccc(Nc2cc3[nH]c(Nc4ccc(N5CCNCC5)cn4)nc3cn2)c1
InChIKey: OZBOTIMJHVTDSF-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 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 454.46, ALogP 4.27, HBA 7, HBD 4, PSA 93.79, QED 0.36
Compound (SMILES): Cc1cnc(Nc2cc(NC3CCN(c4ccc(C#N)cn4)CC3)c(C(N)=O)cn2)cn1
InChIKey: JNWKLLRVJRSGRR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 assessed as reduction in phosphorylation of Biotin-Lyn-Substrate-2 after 1 hr in presence of ATP by ELISA
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 429.49, ALogP 2.37, HBA 9, HBD 3, PSA 145.74, QED 0.54
Compound (SMILES): CN(C)C1(Cc2ccccc2)CCN(c2cc(C(F)(F)F)ccc2CNC(=O)Nc2cccc3ccc(O)cc23)CC1
InChIKey: AGHKXZUFANWWNP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at recombinant human TRPV1 expressed in CHO cells assessed as as inhibition of capsaicin-induced calcium uptake incubated for 5 mins in presence of 45Ca2+ by liquid scintillation counter
Measurement: EC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 576.66, ALogP 7.03, HBA 4, HBD 3, PSA 67.84, QED 0.22
Compound (SMILES): COc1ccc(N(C(=O)NCCCn2cncc2C)C2CCNCC2)cc1OC
InChIKey: OYYGLGCNHCVPMY-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of recombinant human N-terminal His6-tagged glutaminyl cyclase (Ala33 to Leu361 residues) expressed in baculovirus infected Sf21 insect cells using H-Gln-AMC hydrobromide as substrate measured in presence of pGAPase by fluorometric assay
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 401.51, ALogP 2.57, HBA 6, HBD 2, PSA 80.65, QED 0.66
Compound (SMILES): O=C(CCCCCCn1cc(Nc2ncc(Cl)c(Nc3cccc(Cl)c3)n2)cn1)NO
InChIKey: FFQLSSOAWSFFMY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 using Ulight-CAGAGAIETDKEYYTVKD as substrate measured after 60 mins by LANCE assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 464.36, ALogP 4.92, HBA 8, HBD 4, PSA 116.99, QED 0.18
Compound (SMILES): CC1OC2(CCN(CCc3ccccc3)CC2)CN(c2cccc(O)c2)C1=O
InChIKey: SVTYKQJVCXBJNT-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR expressed in CHOK1 cell membranes incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 727 nM (pChEMBL 6.139999866485596)
Descriptors: MW 380.49, ALogP 3.22, HBA 4, HBD 1, PSA 53.01, QED 0.88
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NC(C3CCC3)C3CCC3)nc(Cl)nc21
InChIKey: BJGMUJOSNVRDQV-GHVWTTSJSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]N6-R-phenylisopropyladenosine from human A1A adenosine receptor expressed in CHO cell membranes after 60 mins by scintillation proximity assay
Measurement: Ki = 961 nM (pChEMBL 6.019999980926514)
Descriptors: MW 403.91, ALogP 2.77, HBA 7, HBD 3, PSA 96.09, QED 0.66
Compound (SMILES): COC[C@H](NC(=O)c1cccc(Cl)c1)C(=O)N1C[C@H](S(=O)(=O)Cc2ccc(OC)cc2)C[C@H]1C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C
InChIKey: JBJSGPBSBJMIJI-RSYZFUPGSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 0.351 nM (pChEMBL 9.460000038146973)
Descriptors: MW 797.2, ALogP 2.7, HBA 9, HBD 3, PSA 177.28, QED 0.17
Compound (SMILES): COc1cc(-n2c3c(c4ncnc(N)c42)CCC3)ccc1CC(=O)Nc1ccn(C)n1
InChIKey: WZXUSQUXDXKIOH-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 417.47, ALogP 2.41, HBA 8, HBD 2, PSA 112.88, QED 0.52
Compound (SMILES): COc1ncc(-c2cc(OCCCN(C)c3ncc(C(=O)NO)cn3)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: AQPHKWXZGQIZLN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant C-terminal His/FLAG-tagged HDAC1 (unknown origin) expressed in baculovirus infected Sf9 insect cells using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 666.67, ALogP 3.9, HBA 12, HBD 3, PSA 181.65, QED 0.1
Compound (SMILES): Clc1ccc(CNc2ccc(-c3nc4ccccc4o3)cc2)cc1
InChIKey: KPTODMXEVSEQBL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate after 10 mins measured for every mins by Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 334.81, ALogP 5.76, HBA 3, HBD 1, PSA 38.06, QED 0.52
Compound (SMILES): CNc1ncc(NC(=O)C2CCN(c3ncccc3Cl)CC2)cc1Cl
InChIKey: WJCVXPXLLUZQGL-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 380.28, ALogP 3.68, HBA 5, HBD 2, PSA 70.15, QED 0.85
Compound (SMILES): O=C(c1ccc(-c2cccc(NS(=O)(=O)c3ccc(Cl)nc3)c2)s1)c1cc(F)c(F)c(O)c1F
InChIKey: OECSXGBSPYORAG-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal fraction 17beta-HSD2 using [3H]-E2 as substrate in presence of NAD+ by radio-HPLC analysis
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 524.93, ALogP 5.62, HBA 6, HBD 2, PSA 96.36, QED 0.19
Compound (SMILES): NCc1ccc(-c2nnn(Cc3ccc(C(=O)NO)cc3)n2)cc1
InChIKey: FXFZODKSYUPWOG-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length human N-terminal GST-tagged HDAC6 expressed in baculovirus infected sf9 insect cells pretreated with compound followed by Fluor de Lys deacetylase substrate addition by fluorescence method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 324.34, ALogP 0.97, HBA 7, HBD 3, PSA 118.95, QED 0.48
Compound (SMILES): O=C(O)c1ccc(-c2cc(Cl)c(Nc3ccccc3C(=O)O)c(Cl)c2)s1
InChIKey: XVSRNQOQICIAGA-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition Assay: The present invention provides a novel class of demethylase FTO inhibitors which inhibit FTO protein activity at very low concentration (typically IC50 values is below 30 μM).
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 408.26, ALogP 5.86, HBA 4, HBD 3, PSA 86.63, QED 0.49
Compound (SMILES): Nc1ncc(Br)c2ccc(-c3ccnc(F)c3)nc12
InChIKey: KARJFNUGCLEZKM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of human full length MAP4K4(1-1239)-G5-Avi-6His-Flag expressed in baculovirus-infected sf21 cells using His6-SMAD1 as substrate preincubated for 30 mins followed by substrate addition and measured after 120 mins by ADP-Glo Reagent based method
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 319.14, ALogP 3.18, HBA 4, HBD 1, PSA 64.69, QED 0.7
Compound (SMILES): C[C@@H](O)[C@@H](NC(=O)c1cc2cc(Cl)ccc2n1C)c1ccccc1
InChIKey: FVCOQLYUVRKGOP-KZULUSFZSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal His6-tagged human PHGDH (4 to 315 residues) assessed as effect on NADH fluorescence incubated for 2 hrs using 3-PG substrate in presence of 19 uM NAD+ and PSAT1 by diaphorase based luminescence assay
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 342.83, ALogP 3.68, HBA 3, HBD 2, PSA 54.26, QED 0.76
Compound (SMILES): CCS(=O)(=O)Nc1ccc(Oc2cc(F)c(F)c(F)c2)c(-c2cn(C)c(=O)c3cncn23)c1
InChIKey: YZUZSYHOIUGVTQ-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 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 478.45, ALogP 3.67, HBA 7, HBD 1, PSA 94.7, QED 0.43
Compound (SMILES): O=c1oc2ccccc2c2c1cnn2Cc1cn(-c2c(Cl)cc(Cl)cc2Cl)nn1
InChIKey: ZRKPJYUBXDGYDK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 446.68, ALogP 4.73, HBA 7, HBD 0, PSA 78.74, QED 0.37
Compound (SMILES): O=C(O)c1cnc(-c2ccc(OCc3ccc(F)cc3)c(-n3ccnn3)c2)[nH]c1=O
InChIKey: LFOOBOLPFOVJLW-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 = 53.1 nM (pChEMBL 7.28000020980835)
Descriptors: MW 407.36, ALogP 2.43, HBA 7, HBD 2, PSA 122.99, QED 0.5
Compound (SMILES): CN1C[C@H](Nc2nc3ccn(C)c3c(=O)n2C)C[C@H](c2ccccc2)C1
InChIKey: FAOILJOQEQTGLJ-JKSUJKDBSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Binding affinity to human N-terminal His-tagged PCAF by isothermal titration calorimetry
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 351.45, ALogP 2.17, HBA 6, HBD 1, PSA 55.09, QED 0.79
Compound (SMILES): CN1C[C@H](Nc2nc3cc[nH]c3c(=O)n2C)C[C@H](c2ccccc2)C1
InChIKey: JRIBEBYKWORBGC-LSDHHAIUSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of biotinylated peptide binding to human GST-tagged PCAF bromodomain expressed in Escherichia coli Rosetta (DE3) measured after 15 hrs by HTRF assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 337.43, ALogP 2.16, HBA 5, HBD 2, PSA 65.95, QED 0.77
Compound (SMILES): CNC(=O)c1ccncc1Nc1cc(-c2ccc3ccn(C)c3c2)c2nccnc2c1
InChIKey: MCBLLPDUYDRZBU-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 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 408.47, ALogP 4.29, HBA 6, HBD 2, PSA 84.73, QED 0.46
Compound (SMILES): O=C(NO)[C@H](Cc1ccccc1)n1nnc(-c2ccccc2)c1C#Cc1ccc(-c2ccccc2)cc1
InChIKey: KTAGSGGJTKTXMM-LJAQVGFWSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using fluorophore-conjugated substrate by fluorescence assay
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 484.56, ALogP 5.3, HBA 5, HBD 2, PSA 80.04, QED 0.19
Compound (SMILES): O=C(NCCCCc1ccccc1)n1c(=O)oc2cc(C3CCOCC3)ccc21
InChIKey: SEZSWYOCLAOYGD-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of human acid ceramidase expressed in HEK293 cells using Rbm14-12 as substrate preincubated for 10 mins followed by substrate addition and measured after 3 hrs by fluorescence assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 394.47, ALogP 4.07, HBA 5, HBD 1, PSA 73.47, QED 0.64
Compound (SMILES): COc1ccc(-c2c3n(c(=O)n(CCCCN4CCCC(c5c[nH]c6ccc(OC)cc56)C4)c2=O)CCCC3)cc1
InChIKey: FMIGXIISTXPFJX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor expressed in CHO-K1 cell membranes incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 556.71, ALogP 5.17, HBA 7, HBD 1, PSA 81.49, QED 0.29
Compound (SMILES): COC1=CC(=O)N(C(=O)/C=C/[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)OC(=O)[C@H](Cc2ccccc2)N(C)C)[C@H]1Cc1ccccc1
InChIKey: BHJRNQHHESSIHC-IAQBJXCMSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using fluorogenic substrate cbz-FR-AMC monitored for 90 to 120 mins by spectrophotometry
Measurement: IC50 = 1.31 nM (pChEMBL 8.880000114440918)
Descriptors: MW 778.99, ALogP 5.44, HBA 8, HBD 2, PSA 134.35, QED 0.11
Compound (SMILES): C=CC(=O)N(CC(=O)N[C@@H](Cc1ccc(C)cc1C)B(O)O)c1ccccc1F
InChIKey: BLDPQPOUIDGHGL-IBGZPJMESA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Determination of Beta5 Activity: Measurement of Beta5 inhibition is performed in 384 well format based on fluorescence intensity assay.Purified human constitutive proteasome (1.25 nM) and serial diluted compounds in DMSO (range of concentrations from 30 μM to 15 pM) or controls are incubated for 20 minutes or 120 minutes (long incubation) at 25° C. in assay buffer containing 50 mM Tris pH 7.4, 0.03% SDS, 1 mM EDTA and 1% DMSO. The reaction is initiated by the addition of the fluorogenic peptide substrate, Suc-LLVY-AMC (Bachem 1-1395), at a concentration of 40 μM. After 60 minutes of incubation at 37° C., fluorescence intensity is measured at λex=350 nm and λem=450 nm with a fluorescence reader (Perkin Elmer Envision reader or equivalent).
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 398.24
Compound (SMILES): COc1ccc(-n2cc(-c3ccccc3S(=O)(=O)c3ccc(C(F)(F)F)cc3)nn2)c(OC)c1
InChIKey: XNBGQKBCMQTDSW-UHFFFAOYSA-N
Target: Virion infectivity factor (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate NY5)(HIV-1)
UniProt: P12504
Assay: Antagonist activity against HIV-1 Vif in human H9 cells expressing A3G assessed as inhibition of viral infection measured after 16 hrs by cell-based assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 489.48, ALogP 4.8, HBA 7, HBD 0, PSA 83.31, QED 0.39
Compound (SMILES): CC(=O)N1CCC(c2ccc3c(c2)oc(=O)n3C(=O)NCCCCc2ccccc2)CC1
InChIKey: SOSLTYYXGHBKIC-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of human acid ceramidase expressed in HEK293 cells using Rbm14-12 as substrate preincubated for 10 mins followed by substrate addition and measured after 3 hrs by fluorescence assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 435.52, ALogP 3.9, HBA 5, HBD 1, PSA 84.55, QED 0.6
Compound (SMILES): CN(/N=C/c1ccccc1)S(=O)(=O)c1cccc2cnccc12
InChIKey: PDDRNTYAGWVWRY-XDHOZWIPSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human recombinant ROCK2 expressed in Baculovirus infected Sf21 cells assessed as inhibition of Ulight-RRRSLLE phosphorylation incubated for 15 mins by LANCE assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 325.39, ALogP 2.89, HBA 4, HBD 0, PSA 62.63, QED 0.55
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2nnnc2-c2ccncc2)cc1
InChIKey: VCECVPSFBDCMIV-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain microsomes using N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide as substrate after 60 mins by fluorescence-based HPLC analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 407.52, ALogP 4.29, HBA 7, HBD 0, PSA 82.79, QED 0.39
Compound (SMILES): CN1CCc2sc(C(=O)NCC(O)CN3CCc4ccccc4C3)cc2C1
InChIKey: DJDYICWZQSDREI-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PRMT5 (2 to end residues)/human N-terminal His-tagged MEP50 (2 to end residues) expressed in HEK293F cells using H4 peptide as substrate preincubated for 15 mins followed by substrate and [3H]SAM addition and measured after 1 hr by scintillation counting method
Measurement: IC50 = 475 nM (pChEMBL 6.320000171661377)
Descriptors: MW 385.53, ALogP 1.89, HBA 5, HBD 2, PSA 55.81, QED 0.83
Compound (SMILES): O=C1c2cc(-c3ccnc(Nc4ncco4)n3)ccc2CN1C(CO)c1cccc(Cl)c1
InChIKey: DYLHCSOJUYDTIZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) using lipid as substrate after 40 mins by ADP-Glo luminescence assay
Measurement: IC50 = 93.3 nM (pChEMBL 7.03000020980835)
Descriptors: MW 447.88, ALogP 4.22, HBA 7, HBD 2, PSA 104.38, QED 0.46
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc2c(NC(=O)[C@H](Cc3ccccc3)NC(=O)C3CCOCC3)cccc12
InChIKey: JZYVFMHFAYQAML-VWLOTQADSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of USP30 (unknown origin) using ubiquitin-rhodamine 110 as substrate preincubated for 15 mins followed by substrate addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 537.68, ALogP 4.01, HBA 5, HBD 3, PSA 113.6, QED 0.4
Compound (SMILES): Cc1nnc2n1-c1ccc(-c3cnn(C)c3)cc1C(Nc1ccc(Cl)cc1)CC2
InChIKey: MDRXOFSNECSECW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human recombinant BRD4 BD1 (44 to 168 residues) by fluorescence polarization assay
Measurement: Ki = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 404.91, ALogP 4.73, HBA 6, HBD 1, PSA 60.56, QED 0.54
Compound (SMILES): N#CN1CC[C@@H](NC(=O)c2cc(-c3ccccc3)ccn2)C1
InChIKey: LDNIOCQCXSKBHU-OAHLLOKOSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Fluorescence Intensity Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl.Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mMbeta-mercaptoethanol) to the equivalent of 0.001 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of Ubiquitin-Rhodamine 110 (U-555; Boston Biochem) at a final concentration of 100 nM. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 487 nm; λ Emission 535 nm.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 292.34, ALogP 2.03, HBA 4, HBD 1, PSA 69.02, QED 0.88
Compound (SMILES): COc1ccc(C2=NN(C(C)C)C(=O)[C@@H]3CC=CC[C@H]23)cc1C#CC(=O)Nc1cnn(C)n1
InChIKey: BGTSXHKWLKGYBC-RBUKOAKNSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei PDEB1 catalytic domain using cAMP as substrate incubated for 20 mins by PDELight HTS cAMP phosphodiesterase Kit based luminometry
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 446.51, ALogP 2.35, HBA 7, HBD 1, PSA 101.71, QED 0.57
Compound (SMILES): COc1ccc(CS(=O)(=O)[C@@H]2C[C@@H](C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)N(C(=O)[C@@H](Cc3cccc(Cl)c3)Oc3cncc(Cl)c3)C2)cc1
InChIKey: BBLXTIDJFIDNOL-ATIZSFMBSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 0.897 nM (pChEMBL 9.050000190734863)
Descriptors: MW 851.68, ALogP 5, HBA 9, HBD 2, PSA 161.07, QED 0.15
Compound (SMILES): O=C(NCCc1ccccc1F)c1ccc(-c2ccoc2)cn1
InChIKey: KZIHFSVXSLVMFY-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF1alpha transcriptional activity in hypoxia-induced human HCCLM3 cells co-transfected with luciferase reporter plasmid containing five copies of HREs and pRL-SV40 plasmid encoding Renilla luciferase incubated with compound under normoxia for 1 hr followed by hypoxia induction and measured after 24 hrs by HRE-dependent dual luciferase reporter gene assay
Measurement: IC50 = 4240 nM (pChEMBL 5.369999885559082)
Descriptors: MW 310.33, ALogP 3.45, HBA 3, HBD 1, PSA 55.13, QED 0.79
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](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C(CCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC1=O
InChIKey: OERRCNVYAIESOS-QNYMHJCQSA-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 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 1666.08
Compound (SMILES): O=C(NCC1CCCCC1)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(C(F)(F)F)nc2)CC1
InChIKey: BWCZQGOPHMIKDL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK293 cell membranes
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 613.09, ALogP 6.4, HBA 7, HBD 2, PSA 100.86, QED 0.26
Compound (SMILES): O=C(O)CCN1c2ccc(Cl)cc2C2(CCCCC2)c2cccc(Cl)c21
InChIKey: BHVXTIOHJNXUIC-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95069
Assay: Activation of K2P2.1 (unknown origin) expressed in Xenopus oocytes assessed as effect on channel currents at -80 mV holding potential by two-electrode voltage clamp assay
Measurement: EC50 > 38500 nM (pChEMBL 4.414999961853027)
Descriptors: MW 390.31, ALogP 6.17, HBA 2, HBD 1, PSA 40.54, QED 0.68
Compound (SMILES): Cc1ccc(Cc2c(C3CC3)[nH]c3nc(N)nn3c2=O)cc1
InChIKey: IHSALFQZDVOKBB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [3H]-CCR2-RA-[R] from human CCR2 expressed in human U2OS cells incubated for 2 hrs by scintillation spectrometric method
Measurement: Ki = 3.467 nM (pChEMBL 8.460000038146973)
Descriptors: MW 295.35, ALogP 1.78, HBA 5, HBD 2, PSA 89.07, QED 0.77
Compound (SMILES): CC(C)(O)C(=O)N1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: DFBWLVBLQHXUEI-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of full length recombinant human FASN using acetyl-CoA/malonyl-CoA as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins in presence of NADPH
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 352.43, ALogP 2.41, HBA 3, HBD 1, PSA 60.85, QED 0.92
Compound (SMILES): N#Cc1c(NCc2ccccc2)sc(C(=O)c2ccc(Cl)s2)c1N
InChIKey: YUNGBPRGYRJJMY-UHFFFAOYSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Inhibition of recombinant human MELK expressed in Escherichia coli using ZIPtide as substrate measured after 0.5 hrs by ADP-Glo assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 373.89, ALogP 4.76, HBA 6, HBD 2, PSA 78.91, QED 0.63
Compound (SMILES): CCc1ccc(-c2cccc(C3(c4ccccc4)N=C(N)N(C)C3=O)c2)cc1
InChIKey: IOEHXLGDDADUGK-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 (1 to 460 residues) expressed in baculovirus infected insect cells using Rh-EVNLDAEFK-quencher as substrate measured after 90 mins by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.47, ALogP 3.95, HBA 3, HBD 1, PSA 58.69, QED 0.76
Compound (SMILES): CCOc1cc(C)cc(C(=O)NNS(=O)(=O)c2cc(C)ccc2F)c1
InChIKey: UVPUBVINSZZWFB-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 366.41, ALogP 2.46, HBA 4, HBD 2, PSA 84.5, QED 0.77
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC(=O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)NC
InChIKey: GZOFRRZCHGCKMR-BAGYTPMASA-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 719.7, ALogP 1.58, HBA 11, HBD 7, PSA 280.21, QED 0.04
Compound (SMILES): NCc1cc(Oc2cccc(COc3ccccc3)c2)nc(C(F)(F)F)c1.O=C(O)C(F)(F)F
InChIKey: GWSHCNDKWAWLDY-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 374.36, ALogP 4.93, HBA 4, HBD 1, PSA 57.37, QED 0.66
Compound (SMILES): CCc1cccc(N2CCN(CCCCOc3ccc4c(c3)NC(=O)CC4)CC2)c1Cl
InChIKey: FUGWOZRGTJZGAQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-(R)-(+)-7-OH-DPAT from recombinant human D2L receptor expressed in HEK293 cell membranes measured after 90 mins by microbeta scintillation counting analysis
Measurement: Ki = 0.844 nM (pChEMBL 9.069999694824219)
Descriptors: MW 442, ALogP 4.77, HBA 4, HBD 1, PSA 44.81, QED 0.6
Compound (SMILES): COc1cc([Te]Cc2ccc(S(N)(=O)=O)cc2)cc(OC)c1OC
InChIKey: UJOCIUCEXWNXCT-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human CA4 preincubated for 15 mins by measured for 10 to 100 secs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 6925 nM (pChEMBL 5.159999847412109)
Descriptors: MW 465
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CS)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: NTJMHKVENJSOOB-NCQJILTRSA-N
Target: Dickkopf WNT-signaling pathway inhibitor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6I0Z0
Assay: Inhibition of biotin-labeled rat recombinant DKK1 assessed as reduction in DKK1 interaction with LRP-6/Fc incubated overnight by chemiluminescence based Alpha-screen assay
Measurement: IC50 <= 1 nM (pChEMBL 9)
Descriptors: MW 4803.38
Compound (SMILES): Fc1ccc(-c2ccc3ncc(-c4nnco4)c(NCCCn4ccnc4)c3c2)cc1
InChIKey: JMFOSONLGCNPCG-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Poison activity at recombinant human TOP1 expressed in baculovirus infected Sf9 insect cells assessed as decrease in relaxed supercoiled pBS(SK+) DNA mobility measured after 30 mins by ethidium bromide staining based agarose gel electrophoresis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.44, ALogP 4.79, HBA 7, HBD 1, PSA 81.66, QED 0.39
Compound (SMILES): O=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccc(F)c23)cc1F
InChIKey: DFIYJQBWWHRCQB-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 480.78, ALogP 6.04, HBA 4, HBD 1, PSA 72.19, QED 0.36
Compound (SMILES): CN(C)Cc1cccc(-c2cc(-c3ccnn3C3CCC(F)(F)CC3)c3c(N)ncnn23)c1
InChIKey: UHQFQWLHLGRBBU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate incubated for 3 hrs by ADP-Glo assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 451.53, ALogP 4.65, HBA 7, HBD 1, PSA 77.27, QED 0.48
Compound (SMILES): CN(Cc1cccc(F)c1CNc1cc(F)c(S(=O)(=O)Nc2cscn2)c(F)c1)C(C)(C)C
InChIKey: VOJFVKGTRNXOTJ-UHFFFAOYSA-N
Target: SCN8A/SCN1B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07699
Assay: Inhibition of recombinant human full length Nav1.6 co-expressed with human SCN1B in HEK293 cells measured after 20 mins at -45 mV holding potential by whole cell patch clamp assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 498.6, ALogP 5.2, HBA 6, HBD 2, PSA 74.33, QED 0.45
Compound (SMILES): CCCCOc1ccc2c(C)c(CC(=O)O)c(=O)oc2c1C
InChIKey: OEMYNIVCULCIJA-UHFFFAOYSA-N
Target: Chloride anion exchanger (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVC8
Assay: Inhibition of mouse slc26a3 expressed in FRT cells co-expressing EYFP-H148Q/I152L/F46L assessed as reduction in protein-mediated chloride/iodide exchange preincubated for 10 mins followed by NaI-substituted PBS addition and measured by YFP-based fluorescence assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 304.34, ALogP 3.22, HBA 4, HBD 1, PSA 76.74, QED 0.65