lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cn([C@H]2C[C@@H](n3cc(COc4ccc5oc(=O)ccc5c4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: CZGFBOOZLDNOSG-BHIYHBOVSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 467.44, ALogP 0.64, HBA 11, HBD 2, PSA 154.47, QED 0.39
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cc3c(c(S(=O)(=O)N(C)c4cccc(C#N)c4)c2)C(=O)N([C@@H](C)C2CC2)C3)s1
InChIKey: GSXKIGLWEFFMTG-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human PI3Kdelta assessed as reduction in ADP production using Dic8-PIP2 as substrate pre-treated for 15 mins followed by substrate addition measured after 60 mins by ADP-glo assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 549.68, ALogP 4.53, HBA 7, HBD 1, PSA 123.47, QED 0.46
Compound (SMILES): C=CCOc1ccc(C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(C)=O)C(=O)N[C@@H](Cc2ccc(OCC=C)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(N)=O)cc1
InChIKey: HRXXULLKGLUTDC-ZBLUHYOBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-Diprenorphine from kappa opiod receptor (unknown origin) expressed in CHO cells incubated for 90 mins in presence of peptidase inhibitors
Measurement: Ki = 18.9 nM (pChEMBL 7.71999979019165)
Descriptors: MW 1647.01
Compound (SMILES): Cn1cnnc1C(F)(F)[C@](C)(F)c1cccc(N2Cc3c(cc(CN4CC[C@@H](S(C)(=O)=O)C4)cc3C(F)(F)F)C2=O)c1
InChIKey: UUJXSHBZXQJJFO-KBMIEXCESA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd < 100 nM (pChEMBL 7)
Descriptors: MW 615.6, ALogP 4.59, HBA 7, HBD 0, PSA 88.4, QED 0.36
Compound (SMILES): Cc1cncc(C(=O)Nc2cccc([C@H](C)Sc3nncn3C)c2)n1
InChIKey: DLJUUNBVJRDIAM-LBPRGKRZSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd = 3001 nM (pChEMBL 5.519999980926514)
Descriptors: MW 354.44, ALogP 3.02, HBA 7, HBD 1, PSA 85.59, QED 0.71
Compound (SMILES): CC(C)c1nc(SCC(=O)c2ccc(Br)cc2)nc(Nc2ccc(S(N)(=O)=O)cc2)c1C#N
InChIKey: IINDGRWDPJTIBT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 546.47, ALogP 4.6, HBA 8, HBD 2, PSA 138.83, QED 0.24
Compound (SMILES): NC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N3CCC(O)CC3)n2)cn1
InChIKey: IMUVTTAWPZGUOG-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST tagged human recombinant FLT3 D835Y mutant (564 residue) expressed in baculovirus infected Sf21 insect cells using TK peptide as substrate incubated for 1 hrs by HTRF KinEASE TK assay
Measurement: IC50 = 247.1 nM (pChEMBL 6.610000133514404)
Descriptors: MW 382.35, ALogP 1.69, HBA 7, HBD 3, PSA 117.26, QED 0.74
Compound (SMILES): CC1=C(C(=O)NCc2nccn2C)C(c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIKey: NSTSAHVFDYZBJC-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using galactose as substrate incubated for 1 hrs in the presence of ATP by Kinase-Glo reagent based luminescence assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 475.94, ALogP 3.92, HBA 8, HBD 3, PSA 109.37, QED 0.4
Compound (SMILES): CC(C)CN(CC(C)C)c1ccc(/C(=N/O)Nc2ccc(F)c(Br)c2)cc1NC(=O)Nc1ccc(Cl)cc1
InChIKey: QJXAMMYFUYYJLI-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 604.95, ALogP 8.25, HBA 4, HBD 4, PSA 88.99, QED 0.09
Compound (SMILES): CC(=O)N1CCc2c(sc3nc(SCC(=O)Nc4cccc(C)c4)n(Cc4ccco4)c(=O)c23)C1
InChIKey: PQMQUKJGFYOHJZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of BRD3-BD1 domain (unknown origin) incubated for 6 hrs by HTRF method
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 508.63, ALogP 4.04, HBA 8, HBD 1, PSA 97.44, QED 0.31
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)c2cc3cc(F)ccc3[nH]2)cc1
InChIKey: VWYWFCVBDDHXMR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-Lys(acetyl)-AMC substrate incubated for 2 hrs by fluorescence based assay
Measurement: IC50 = 12.93 nM (pChEMBL 7.889999866485596)
Descriptors: MW 368.41, ALogP 2.88, HBA 3, HBD 4, PSA 86.02, QED 0.38
Compound (SMILES): CCN1CCN(CCCn2cnc3c(N4CCN(CC)CC4)nc(NCc4ccc(OC)cc4)nc32)CC1
InChIKey: ROGYDRPJFOGJNC-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK-blue-HTLR7 cells assessed as inhibition of CL264-induced NFkappaB activation measured after overnight incubation by SEAP-based spectrophotometry assay
Measurement: IC50 = 5220 nM (pChEMBL 5.28000020980835)
Descriptors: MW 521.71, ALogP 2.62, HBA 10, HBD 1, PSA 77.82, QED 0.41
Compound (SMILES): CCCCOc1nc(N)nc2ccc(Cc3ccccc3)nc12
InChIKey: MVSIIMLSEYHUOZ-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK293 cells incubated for 6 to 16 hrs by SEAP reporter gene assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 308.39, ALogP 3.38, HBA 5, HBD 1, PSA 73.92, QED 0.71
Compound (SMILES): C[C@H](CC(F)(F)F)C(=O)N1CC[C@@](O)(Cn2cc(C(=O)N(C)C)c(-c3ccccc3F)cc2=O)C2(CCCC2)C1
InChIKey: HDLKARFMOXADLR-WHLCRQNOSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 565.61, ALogP 4.47, HBA 5, HBD 1, PSA 82.85, QED 0.52
Compound (SMILES): Cc1nnn(C2CCNCC2)c1-c1cccc(Oc2cc(Cl)cc(Cl)c2)n1
InChIKey: JVXQGYIFMSVXSM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD2 (unknown origin) by fluorescence anisotropy method
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 404.3, ALogP 4.67, HBA 6, HBD 1, PSA 64.86, QED 0.68
Compound (SMILES): Cc1c(CN2CCN(C(=O)C3CCCC3)CC2)cccc1Nc1nc2ccccc2s1
InChIKey: NUBKIBYMGQUHMO-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant DHODH expressed in Escherichia coli BL21 (DE3) using dihydroorotate as substrate and CoQ6 as co-substrate incubated for 10 mins by DCIP based multimode microplate reader analysis
Measurement: IC50 = 4520 nM (pChEMBL 5.340000152587891)
Descriptors: MW 434.61, ALogP 5.18, HBA 5, HBD 1, PSA 48.47, QED 0.6
Compound (SMILES): O=C(Nc1cccc2c(O)cccc12)c1ccc(C(F)(F)F)[nH]c1=O
InChIKey: HIHNVFGFDSRABI-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of HSD17B2 (unknown origin) using estradiol as substrate incubated for 45 mins and measured after 1 hr by NADH Glo luminescence assay
Measurement: IC50 = 28600 nM (pChEMBL 4.539999961853027)
Descriptors: MW 348.28, ALogP 3.5, HBA 3, HBD 3, PSA 82.19, QED 0.66
Compound (SMILES): O=c1ccc2c([nH]1)CCC(NCCCCNc1c3c(nc4cc(Cl)ccc14)CCCC3)C2
InChIKey: NJEJUEDROIGPNO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex AChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 2.94 nM (pChEMBL 8.529999732971191)
Descriptors: MW 451.01, ALogP 4.79, HBA 4, HBD 3, PSA 69.81, QED 0.45
Compound (SMILES): O=C(NCCNS(=O)(=O)c1sccc1-c1ccccc1Oc1ccc(O)c(O)c1)Nc1cc(Cl)cc(Cl)c1
InChIKey: WGQUHJXSXSEWBH-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to full length human MCL1 expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant preincubated for 30 mins followed by 5-FAM-QEDIIIINIARHLAQVGDSMD-RSIPPG tracer addition and measured after 20 mins by fluorescence polarization assay
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 594.5, ALogP 6.03, HBA 7, HBD 5, PSA 136.99, QED 0.12
Compound (SMILES): CC(C)=CCOc1ccc2c(c1)OC(c1ccc(C)cc1)CC2=O
InChIKey: NVBCXBBCPNOBIK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate incubated for 15 to 20 mins by Ellman's method
Measurement: IC50 = 4090 nM (pChEMBL 5.389999866485596)
Descriptors: MW 322.4, ALogP 5.05, HBA 3, HBD 0, PSA 35.53, QED 0.74
Compound (SMILES): CCNC(=O)N1CCC[C@H](NS(C)(=O)=O)[C@@H]1CO[C@H]1CC[C@@H](c2ccccc2)CC1
InChIKey: GCSPLXQGOXYDRB-WOZUAGRISA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in CHO-K1 cells by FLIPR calcium flux assay
Measurement: EC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 437.61, ALogP 2.84, HBA 4, HBD 2, PSA 87.74, QED 0.69
Compound (SMILES): CC1COc2ccc(OCc3cncc(-n4cc(-c5ccn(C)n5)c5c(N)ncnc54)c3)cc2N1
InChIKey: JKCZALLJHDEYKU-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 468.52, ALogP 3.57, HBA 10, HBD 2, PSA 117.93, QED 0.4
Compound (SMILES): COCCCn1c(C)nc2ccc(-c3cc(N)nc(N)c3)nc21
InChIKey: HPYSMRPYCUVINY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using Ulight-MBP as substrate and ATP as co-substrate incubated for 40 mins and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 3027 nM (pChEMBL 5.519999980926514)
Descriptors: MW 312.38, ALogP 2, HBA 7, HBD 2, PSA 104.87, QED 0.7
Compound (SMILES): CC(C)c1nnc(CCNC(=O)COCC(=O)NCCCCCCCCCNC(=O)COCC(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1
InChIKey: IKBBDCZZCOWFBY-MJSCZTCXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Antagonist activity at mouse MOR expressed in CHO cells assessed as inhibition of DAMGO-induced calcium mobilization preincubated for 60 mins measured after 15 mins by calcium mobilization assay
Measurement: IC50 = 74.4 nM (pChEMBL 7.130000114440918)
Descriptors: MW 1239.56
Compound (SMILES): CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)cc(Cc2ccc(C(F)(F)F)cc2)n3C(C)C)cc1
InChIKey: RGOVUCHNVVJJKB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at human RORgamma in cytostim stimulated human PBMC cells assessed as decrease in differentiation of TH17 cells by measuring IL-17 production preincubated with cytostim for 72 hrs by ELISA
Measurement: EC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 542.62, ALogP 6.56, HBA 4, HBD 1, PSA 68.17, QED 0.27
Compound (SMILES): C[C@H](Sc1nncn1C)c1cccc(NC(=O)c2ccc(CO)c(C3CC3)n2)c1
InChIKey: NUBBDIITQZXIIR-ZDUSSCGKSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 409.52, ALogP 3.69, HBA 7, HBD 2, PSA 92.93, QED 0.58
Compound (SMILES): O=C(c1ccco1)N1CCN([C@@H]2CC(=O)N(c3ccc(-c4ccc(F)cc4)cc3)C2)CC1
InChIKey: HVVLTSHAUJYILM-JOCHJYFZSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL using 2-AG as substrate incubated for 30 mins
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 433.48, ALogP 3.65, HBA 4, HBD 0, PSA 57, QED 0.63
Compound (SMILES): Cn1cc(Nc2nccc(-c3ccc4c(c3)CCCC[C@H]4NC(=O)c3nnc(C(C)(C)C)o3)n2)cn1
InChIKey: IKPUZLXOHJPCQN-OAQYLSRUSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: In Vitro BTK Kinase Assay: The purpose of the BTK in vitro assay is to determine compound potency against BTK through the measurement of IC50. Compound inhibition is measured after monitoring the amount of phosphorylation of a fluorescein-labeled polyGAT peptide (Invitrogen PV3611) in the presence of active BTK enzyme (Upstate 14-552), ATP, and inhibitor. The BTK kinase reaction was done in a black 96 well plate (costar 3694). For a typical assay, a 24 pL aliquot of a ATP/peptide master mix (final concentration; ATP 10 μM, polyGAT 100 nM) in kinase buffer (10 mM Tris-HCl pH 7.5, 10 mM MgCl2, 200 μM Na3PO4, 5 mM DTT, 0.01% Triton X-100, and 0.2 mg/ml casein) is added to each well. Next, I pL of a 4-fold, 40× compound titration in 100% DMSO solvent is added, followed by adding 15 uL of BTK enzyme mix in 1× kinase buffer (with a final concentration of 0.25 nM). The assay is incubated for 30 minutes before being stopped with 28 pL of a 50 mM EDTA solution. Aliquots (5 uL) of the kinase reaction are transferred to a low volume white 384 well plate (Coming 3674), and 5 pL of a 2× detection buffer (Invitrogen PV3574, with 4 nM Tb-PY20 antibody, Invitrogen PV3552) is added. The plate is covered and incubated for 45 minutes at room temperature. Time resolved fluorescence (TRF) on Molecular Devices M5 (332 nm excitation; 488 nm emission; 518 nm fluorescein emission) is measured. IC50 values are calculated using a four parameter fit with 100% enzyme activity determined from the DMSO control and 0% activity from the EDTA control.
Measurement: IC50 = 505 nM (pChEMBL 6.300000190734863)
Descriptors: MW 486.58, ALogP 4.5, HBA 9, HBD 2, PSA 123.65, QED 0.4
Compound (SMILES): CCCNC(=O)c1cccc(-c2ccc(OC)c(S(=O)(=O)Nc3cccc(NCCNC(=O)c4ccccc4N(C)C)c3)c2)c1
InChIKey: NMCIZLIOATYHKE-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R stably expressed in CHO RD-HGA16 cells assessed as fluorescence changes measured after 30 mins by calcium mobilization assay
Measurement: EC50 = 753 nM (pChEMBL 6.119999885559082)
Descriptors: MW 629.78, ALogP 5.21, HBA 7, HBD 4, PSA 128.87, QED 0.14
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(Nc3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C(=O)C=C
InChIKey: YMJQMWVGCPIKBN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/C797S double mutant (unknown origin) using flurogenic substrate in presence of ATP by HTRF assay
Measurement: IC50 = 36.61 nM (pChEMBL 7.440000057220459)
Descriptors: MW 554.66, ALogP 4.67, HBA 9, HBD 3, PSA 116.65, QED 0.22
Compound (SMILES): Cn1c(N)c(C#N)c2c(N)ncnc21
InChIKey: DRJKXSXZFHGLMP-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Binding affinity to human GST tagged truncated LRRK2 G2019S mutant incubated for 2 hrs by TR-FRET based Lanthascreen kinase activity assay
Measurement: Ki = 589 nM (pChEMBL 6.230000019073486)
Descriptors: MW 188.19, ALogP 0, HBA 6, HBD 2, PSA 106.54, QED 0.6
Compound (SMILES): O=S(=O)(CC1CCN(CCCc2noc3cc(F)ccc23)C1)c1ccc(C(F)(F)F)cc1
InChIKey: YQKJNAOFYRHUIC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor transfected in CHO-K1 cells measured after 60 mins by scintillation counting method
Measurement: Ki = 15.49 nM (pChEMBL 7.809999942779541)
Descriptors: MW 470.49, ALogP 4.71, HBA 5, HBD 0, PSA 63.41, QED 0.47
Compound (SMILES): Cc1ccc2c(c1)Oc1cc(C)ccc1C2NC(=O)c1cc(-c2ccncc2)c(C(F)(F)F)[nH]c1=O
InChIKey: RIEGVOWMVCLYDT-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of HSD17B2 (unknown origin) using estradiol as substrate incubated for 45 mins and measured after 1 hr by NADH Glo luminescence assay
Measurement: IC50 = 39400 nM (pChEMBL 4.409999847412109)
Descriptors: MW 491.47, ALogP 5.7, HBA 4, HBD 2, PSA 84.08, QED 0.39
Compound (SMILES): O=C1NC(=O)C(=Cc2cn(C[C@H](O)COc3cc(O)c4c(=O)cc(-c5ccccc5)oc4c3)c3ccccc23)C(=O)N1
InChIKey: XDQOAFFZZJNVEZ-IBGZPJMESA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by EIA
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 565.54, ALogP 3.31, HBA 9, HBD 4, PSA 160.1, QED 0.17
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@H]1CC[C@@H](C(=O)Nc2nc3c(s2)CNCC3)CC1
InChIKey: FCNLGSHOEAAZFV-AOOOYVTPSA-N
Target: Choline/ethanolamine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y259
Assay: Inhibition of ChoKbeta (unknown origin) by HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.94, ALogP 2.53, HBA 9, HBD 3, PSA 123.64, QED 0.54
Compound (SMILES): CC(Nc1cc(=O)n(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc12)c1ncc(C2CC2)cn1
InChIKey: FHLDBZWADXDVDT-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of human nanoLuc-tagged BCL6 expressed in HEK293T cells coexpressing HaloTag-SMRT using NanoBRET furimazine substrate incubated for 6 hrs by NanoBRET assay
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 471.95, ALogP 5.04, HBA 8, HBD 2, PSA 108.52, QED 0.38
Compound (SMILES): O=C(Nc1ccc(-c2nc3ccccc3s2)cc1)C1CCN(S(=O)(=O)c2ccccc2Cl)CC1
InChIKey: NVHVCPVLWHYRRB-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH using cyano(6-methoxynaphthalen-2-yl)methyl((3-phenyloxiran-2-yl)methyl)carbonate as a substrate assessed as reduction in 6-methoxynaphthaldehyde formation by fluorescence microplate reader assay
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 512.06, ALogP 5.66, HBA 5, HBD 1, PSA 79.37, QED 0.37
Compound (SMILES): CCC(=O)N(CC1(C2CCN(Cc3ccccc3)CC2)CCOCC1)c1cccc(C(F)(F)F)n1
InChIKey: GJDLVCLPWHWXGI-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR expressed in CHO-K1 cell membranes incubated for 60 mins measured by MicroBeta scintillation counter method
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 489.58, ALogP 5.55, HBA 4, HBD 0, PSA 45.67, QED 0.51
Compound (SMILES): CC[C@@H]1CN2CC[C@@]3(O)C(=Nc4ccc(-c5ccoc5)c(OC)c43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: AAWUTGDJUMVVMF-PWAHGHQFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in HEK293T cells assessed as inhibition of forskolin-stimulated cAMP accumulation incubated for 30 mins by Glo-sensor cAMP assay
Measurement: EC50 = 537.03 nM (pChEMBL 6.269999980926514)
Descriptors: MW 480.56, ALogP 4.05, HBA 8, HBD 1, PSA 93.73, QED 0.38
Compound (SMILES): CC(=O)N[C@@H](CCCCNC(=O)CCCc1ccc(I)cc1)C(=O)O
InChIKey: RFYDISBTKJCIEQ-INIZCTEOSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Binding affinity to human serum albumin assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 460.31, ALogP 2.49, HBA 3, HBD 3, PSA 95.5, QED 0.35
Compound (SMILES): CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N2Cc3sc(C)c(C)c3OC[C@H]2C(F)(F)F)C1=O
InChIKey: OICAHOQZWFDNHP-MHECFPHRSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of CBP (unknown origin) preincubated for 15 mins followed by addition of substrate [3H] Ac-CoA and measured after 60 mins by liquid scintillation counting assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 566.56, ALogP 3.59, HBA 7, HBD 2, PSA 117.28, QED 0.59
Compound (SMILES): Cc1ccc(-c2ccc3c(=O)[nH]nc(CN)c3c2)cn1
InChIKey: FARCEYDSRGYOIS-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of MTA-bound human PRMT5 co-complexed with MEP50 using biotin labelled histone H4 peptide (1 to 15) as substrate assessed as inhibition of tritiated methyl group transfer from SAM to histone H4 preincubated for 20 mins followed by SAM addition and measured after 20 mins by scintillation counting analysis
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 266.3, ALogP 1.75, HBA 4, HBD 2, PSA 84.66, QED 0.74
Compound (SMILES): C=CC(=O)N1CCN(CCCn2nc(-c3cc(OC)cc(OC)c3)c3c(N)ncnc32)CC1
InChIKey: HHEGTWYVXJJAQX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of human FGFR2 (458 to 768 residues) expressed in Escherichia coli BL21 (DE3) by HTRF assay
Measurement: IC50 = 351 nM (pChEMBL 6.460000038146973)
Descriptors: MW 451.53, ALogP 1.81, HBA 9, HBD 1, PSA 111.63, QED 0.52
Compound (SMILES): Nc1ncnc2c1ncn2[C@H]1CC[C@@H](C(=O)Nc2ccc(S(=O)(=O)C(F)(F)F)cc2)CC1
InChIKey: QWZUCMUBFGMZFO-BJHJDKERSA-N
Target: Choline/ethanolamine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y259
Assay: Inhibition of ChoKbeta (unknown origin) by HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 468.46, ALogP 3.07, HBA 8, HBD 2, PSA 132.86, QED 0.6
Compound (SMILES): CSCC[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](CO)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)C(C)C)C(C)C)C(C)C
InChIKey: POXYYUCJPKWULA-UXDGKVKASA-N
Target: Glucagon-like peptide 2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O95838
Assay: Binding affinity towards GLP-2 receptor in human HEK293 cells measured by fluorescence assay
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 3362.87
Compound (SMILES): C[C@H](Sc1nncn1C)c1cccc(N2Cc3c(ccnc3Cl)C2=O)c1
InChIKey: XQCVXPHNVJSVMK-NSHDSACASA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 385.88, ALogP 3.88, HBA 6, HBD 0, PSA 63.91, QED 0.5
Compound (SMILES): CCCCCCCCCCCCCCCOP(=O)(O)CO[C@H](C)Cn1cnc2c(N)ncnc21.N
InChIKey: LMXRPKSILDICOY-ZMBIFBSDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 expressed in insect microsome using 7-benzyloxy-4-trifluoromethylcoumarin as a substrate incubated for 30 mins followed by addition of NADPH regenerating system measured immediately by fluorescence based analysis
Measurement: IC50 = 54900 nM (pChEMBL 4.260000228881836)
Descriptors: MW 497.62, ALogP 6.06, HBA 8, HBD 2, PSA 125.38, QED 0.17
Compound (SMILES): C[C@H](c1cc2c(c(C(F)(F)F)c1)CN(c1cccc(C3(C(F)(F)c4nncn4C)COC3)c1)C2=O)N1CC[C@H](F)C1
InChIKey: VRJFJSBXAFNFHP-APWZRJJASA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd < 100 nM (pChEMBL 7)
Descriptors: MW 579.54, ALogP 5.16, HBA 6, HBD 0, PSA 63.49, QED 0.38
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(N2Cc3c(cc(CN4CC(F)(F)C4)cc3C(F)(F)F)C2=O)c1
InChIKey: TZQCZKYZWSBJFU-OAHLLOKOSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd < 100 nM (pChEMBL 7)
Descriptors: MW 505.49, ALogP 4.79, HBA 5, HBD 0, PSA 54.26, QED 0.45
Compound (SMILES): CC1=C(C(=O)Nc2cc(C(=O)O)ccn2)C(c2ccc(-c3cnc(C)nc3)cc2Cl)N=C(Nc2nc3ccc(F)cc3o2)N1
InChIKey: MBOMMOKDDGLBNX-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using galactose as substrate incubated for 1 hrs in the presence of ATP by Kinase-Glo reagent based luminescence assay
Measurement: IC50 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 613.01, ALogP 5.5, HBA 10, HBD 4, PSA 167.52, QED 0.19
Compound (SMILES): CC(C)C[C@](C)(N)COc1ccc(-c2ccnc(C(F)F)c2)nc1C(F)F
InChIKey: RKAHOQATMSONTM-IBGZPJMESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using BFC as substrate
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 385.41, ALogP 5.16, HBA 4, HBD 1, PSA 61.03, QED 0.64
Compound (SMILES): CCCCCCCCOC(=O)NS(=O)(=O)Nc1cc(-c2cc3ccccc3[nH]2)ccc1OC
InChIKey: OMEJTIUQCWVECC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of wild type rabbit N-terminal His-tagged ALOX15 expressed in Escherichia coli using arachidonic acid as substrate by spectrophotometric assay
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 473.6, ALogP 5.59, HBA 5, HBD 3, PSA 109.52, QED 0.3
Compound (SMILES): Cc1ccc2c(c1)Oc1cccc(C)c1C2NC(=O)c1ccc(C(F)(F)F)[nH]c1=O
InChIKey: SKWYTVIKAZRKEB-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of HSD17B2 (unknown origin) using estradiol as substrate incubated for 45 mins and measured after 1 hr by NADH Glo luminescence assay
Measurement: IC50 = 10670 nM (pChEMBL 4.96999979019165)
Descriptors: MW 414.38, ALogP 4.64, HBA 3, HBD 2, PSA 71.19, QED 0.64
Compound (SMILES): Nc1ncnc2c1ccn2[C@@H]1O[C@H](COc2ccc3ccc(N4CCCC4)nc3c2)[C@@H](O)[C@H]1O
InChIKey: WTBCNABVOCLART-UMCMBGNQSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 462.51, ALogP 1.86, HBA 10, HBD 3, PSA 131.78, QED 0.41
Compound (SMILES): Cc1nnn(C2CCNCC2)c1-c1cccc(Oc2cc(Br)cc(Br)c2)n1
InChIKey: JMXJDEIVEZRCDN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD2 (unknown origin) by fluorescence anisotropy method
Measurement: IC50 = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 493.2, ALogP 4.89, HBA 6, HBD 1, PSA 64.86, QED 0.56
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@H]1CC[C@@H](C(=O)Nc2nc(C(F)(F)F)cs2)CC1
InChIKey: DTVUEVNNUOCPEL-OCAPTIKFSA-N
Target: Choline/ethanolamine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y259
Assay: Inhibition of ChoKbeta (unknown origin) by HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.86, ALogP 3.91, HBA 8, HBD 2, PSA 111.61, QED 0.59
Compound (SMILES): CCCCCCCCOC(=O)NS(=O)(=O)Nc1cc(-c2cc3cc(F)ccc3[nH]2)ccc1OC
InChIKey: HOOMLGSWBSXKPK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of wild type rabbit N-terminal His-tagged ALOX15 expressed in Escherichia coli using arachidonic acid as substrate by spectrophotometric assay
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 491.59, ALogP 5.73, HBA 5, HBD 3, PSA 109.52, QED 0.28
Compound (SMILES): COc1ccc2c(c1)N(CCC/C=C/c1cccc3c1N[C@H](C)CC(=O)N3)CCC2
InChIKey: VBTDHMQUNCGCSZ-SBLNNXNXSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Binding affinity to human CREBBP bromodomain expressed in Escherichia coli BL21 (DE3)-RIL
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 405.54, ALogP 5.08, HBA 4, HBD 2, PSA 53.6, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)cc1
InChIKey: SIEFLMWMMGPMBL-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase supercoiling activity using pBR322 as substrate incubated for 30 mins by fluorimetric assay
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 543.58, ALogP 1.58, HBA 8, HBD 3, PSA 155.04, QED 0.41
Compound (SMILES): CCCCn1c(=O)c2nc(C34CCC(C(=O)NCCCCN=[N+]=[N-])(CC3)CC4)[nH]c2n(CCCNC(=O)c2ccc(S(=O)(=O)F)cc2)c1=O
InChIKey: PRYJQIVBGGDTIP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H] DPCPX from human A1 adenosine receptor expressed in Flp-In-CHO cell membrane incubated for 4 hrs by microbeta scintillation counting method
Measurement: Ki = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 699.81, ALogP 3.96, HBA 10, HBD 3, PSA 213.78, QED 0.07
Compound (SMILES): CCC(=O)N(CC1(N2CCN(Cc3ccccc3)CC2)CC1)c1ccccc1O
InChIKey: PWBFOZFQIQJACN-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR expressed in CHO-K1 cell membranes incubated for 60 mins measured by MicroBeta scintillation counter method
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 393.53, ALogP 3.49, HBA 4, HBD 1, PSA 47.02, QED 0.78
Compound (SMILES): O=C(C(O)CC1CCCCC1)N1CCC(O)(Cn2cnc(-c3ccccc3F)cc2=O)CC1
InChIKey: SOOCMJJNMBHZPK-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: USP19 Activity Assay: USP19 activity was monitored in a fluorescence polarisation (FP) homogeneous assay using the isopeptide Ubiquitin-Lys-TAMRA substrate (either AUB-101, Almac Sciences Scotland Limited, or U-558, Boston Biochem, both of which gave identical results). Full-length USP19 was purchased from Boston Biochem (E-576). Unless otherwise stated, all other reagents were purchased from Sigma. Enzymatic reactions were conducted in black flat bottom polystyrene 384-well plates (Nunc) and 30 μL total volume. USP19 (2.5 nM, 10 μL) was incubated in assay buffer (50 mM HEPES (pH 7.4), 150 mM NaCl, 5 mM DTT, 0.05% BSA (w/v), 0.05% CHAPS) in the presence or absence of inhibitor (10 μL). Inhibitors were stored as 10 mM DMSO stocks in an inert environment (low humidity, dark, low oxygen, room temperature) using the Storage Pod System and serial dilutions were prepared in buffer just prior to the assay (from 200 μM to 2 pM, 8-18 data point curve). Following incubation at RT for 30 min, the enzymatic reactions were initiated by dispensing the Ub substrate (500 nM, 10 μL). FP was measured every 15 min over a period of 90 min (within the linear range of the assay) using a Synergy 4 plate reader (BioTek) exciting at 530 nm and measuring the amount of parallel and perpendicular light at 575 nm. The FP signal was subsequently normalised to the no compound control. Data were plotted and fitted, and the concentrations resulting in 50% inhibition (IC50) were calculated using the non-linear regression curve fitting model using GraphPad (Prism).
Measurement: IC50 = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 457.55, ALogP 2.73, HBA 6, HBD 2, PSA 95.66, QED 0.7
Compound (SMILES): O=C1Cc2cc(NC(=O)c3ccc([N+](=O)[O-])o3)ccc2N1
InChIKey: QOCJPDIQGNIEQI-UHFFFAOYSA-N
Target: Urea transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8VHL0
Assay: Inhibition of mouse UT-B expressed in MDCK cells
Measurement: IC50 = 4990 nM (pChEMBL 5.300000190734863)
Descriptors: MW 287.23, ALogP 1.93, HBA 5, HBD 2, PSA 114.48, QED 0.66
Compound (SMILES): CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc3c(c2)C(=O)CC(CC2CCOCC2)O3)cc1
InChIKey: YZGQXCINGJGXJC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat (unknown origin) transfected in human Jurkat cells assessed as inhibition of RORgammat transcriptional activity incubated for 8 hrs by luciferase reporter gene assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 485.65, ALogP 5.25, HBA 5, HBD 0, PSA 72.91, QED 0.51
Compound (SMILES): O=C(c1cnc(NC2(c3cnccn3)CCC2)nc1)N1CC2(CCOCC2)C1
InChIKey: AJJCUPNXKDDEQO-UHFFFAOYSA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Inhibition of recombinant N-terminal FLAG/His6-tagged human vanin-1 expressed in CHO cells using Pantetheine-7-amino-4-trifluoromethykournarin as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 380.45, ALogP 2.01, HBA 7, HBD 1, PSA 93.13, QED 0.87
Compound (SMILES): CC1=C(C(=O)Nc2ccc(F)cc2)C(c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIKey: GOFJFSFQLFVBIS-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using galactose as substrate incubated for 1 hrs in the presence of ATP by Kinase-Glo reagent based luminescence assay
Measurement: IC50 = 7762.47 nM (pChEMBL 5.110000133514404)
Descriptors: MW 475.91, ALogP 5.65, HBA 6, HBD 3, PSA 91.55, QED 0.35
Compound (SMILES): Cc1cc(Cn2ncn(-c3ccc(F)cc3)c2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: UIIHHUSVZHYUAP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta (unknown origin)
Measurement: EC50 = 388.8 nM (pChEMBL 6.409999847412109)
Descriptors: MW 399.42, ALogP 3.08, HBA 6, HBD 1, PSA 86.35, QED 0.69
Compound (SMILES): O=C(NO)c1ccc(CN(Cc2ccncc2)S(=O)(=O)c2cc(F)c(F)c(F)c2F)cc1
InChIKey: QXZLTXBSPYSBKB-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of full length human HDAC11 using FAM-labeled acetylated peptide as substrate by electrophoretic mobility shift assay
Measurement: IC50 = 472 nM (pChEMBL 6.329999923706055)
Descriptors: MW 469.42, ALogP 3.15, HBA 5, HBD 2, PSA 99.6, QED 0.18
Compound (SMILES): O=C(O[C@H]1CN2Cc3cc4c(cc3[C@]13C=C[C@@H](O)C[C@H]23)OCO4)c1ccccc1Cl
InChIKey: UZVFCBOEGRELML-UYILYCRRSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine chloride as substrate by Ellman's method
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 425.87, ALogP 3.05, HBA 6, HBD 1, PSA 68.23, QED 0.59
Compound (SMILES): Cc1ccc(-c2cncc(/C=C/c3ccc(C(=O)NO)cc3)c2)c(F)c1
InChIKey: DCKYGRNENJYQPL-ONEGZZNKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 348.38, ALogP 4.49, HBA 3, HBD 2, PSA 62.22, QED 0.54
Compound (SMILES): COc1cc(N(C(=O)NCCCn2cncc2C)C2CCN(C)CC2)ccc1OCCc1ccnc(N)c1
InChIKey: LUXVBQYXNBNAIG-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXS2
Assay: Inhibition of isoQC (unknown origin)
Measurement: IC50 = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 521.67, ALogP 3.5, HBA 8, HBD 2, PSA 110.77, QED 0.37
Compound (SMILES): CNc1ccc2ccc(CC[C@H]3C[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2n1
InChIKey: OPJQBGQZFPWEGG-SKRQURTPSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 418.5, ALogP 2.52, HBA 8, HBD 4, PSA 122.11, QED 0.39
Compound (SMILES): Cc1ccc(NC(=O)COc2ccc3cc(/C=C4/SC(=O)NC4=O)ccc3c2)cc1
InChIKey: SZXUDKIXIBVQCU-RGVLZGJSSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using Boc-Lys (trifluoroacetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by micro plate reader analysis
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 418.47, ALogP 4.49, HBA 5, HBD 2, PSA 84.5, QED 0.6
Compound (SMILES): COC(=O)[C@@H]1C[C@@H](O)CN1C(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1
InChIKey: XCQSMNZRJWXVNH-RPBOFIJWSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) using U-Light-4E-BP1 peptide as a substrate in presence of ATP incubated for 45 mins by Lance ultra assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 632.68, ALogP 1.6, HBA 12, HBD 3, PSA 171.58, QED 0.32
Compound (SMILES): O=[N+]([O-])CC(c1ccccc1)c1c(-c2cc3ccccc3s2)[nH]c2ccccc12
InChIKey: GPFBRTKQYWGAFL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulation of human CB1 receptor expressed in CHO-K1 cells assessed as beta-arrestin 2 recruitment incubated for 90 mins by PathHunter chemiluminescence based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.49, ALogP 6.46, HBA 3, HBD 1, PSA 58.93, QED 0.27
Compound (SMILES): Nc1ncnc2c1c(Cl)cn2-c1cccc(COc2ccc3ccc(NCC4CC4)nc3c2)c1
InChIKey: VSACVVSFQDOBLX-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 470.96, ALogP 5.61, HBA 7, HBD 2, PSA 90.88, QED 0.32
Compound (SMILES): CC(C)=CCN1CCN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)C[C@H]1C
InChIKey: URLKBSWMVHJNHY-GOSISDBHSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human PARP2 using NAD+ as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 7.56 nM (pChEMBL 8.119999885559082)
Descriptors: MW 464.54, ALogP 2.99, HBA 5, HBD 1, PSA 78.41, QED 0.59
Compound (SMILES): O=C(NCCc1cccc(OC(F)(F)F)c1)Nc1ccc(Cl)cc1
InChIKey: MERGDUFFWFLDNT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric antagonist activity against human CB1 receptor expressed in HEK293 cells membrane measured after 60 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 358.75, ALogP 4.6, HBA 2, HBD 2, PSA 50.36, QED 0.82
Compound (SMILES): Nc1nc(-c2ccc(OCCCN3CCCCC3)cc2)c2c(n1)-c1ccccc1C2=O
InChIKey: OYWQMDWRCCYZOE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]MSX-2 from human recombinant adenosine A2A receptor expressed in CHO cells by liquid scintillation counting analysis
Measurement: Ki = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 414.51, ALogP 4.19, HBA 6, HBD 1, PSA 81.34, QED 0.48
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(Cn2cc(-c3cccc(CN)c3)c(-c3ccccc3F)cc2=O)CC1
InChIKey: RCJPZBLCPLNHBU-XMMPIXPASA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 559.73, ALogP 5.74, HBA 5, HBD 2, PSA 88.56, QED 0.37
Compound (SMILES): C=C1[C@@H]2CCC[C@@]1(COC(=O)c1ccccc1N1C(=O)CC(C)C1=O)CN(CC)C2
InChIKey: ZVRSNKJONSXPDR-PXRVZFPISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of rat alpha4beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-elicited current response measured at holding potential of -60 mV by two-electrode voltage-clamp method
Measurement: IC50 = 4660 nM (pChEMBL 5.329999923706055)
Descriptors: MW 410.51, ALogP 3.42, HBA 5, HBD 0, PSA 66.92, QED 0.42
Compound (SMILES): CNc1cc(CCCN2CCOCC2)c2ccc(OCc3cncc(-n4ccc5c(N)ncnc54)c3)cc2n1
InChIKey: BJQVRSYKGPNTKP-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 524.63, ALogP 3.83, HBA 10, HBD 2, PSA 116.24, QED 0.3
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)C/C=C\C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)O)NC(=O)[C@H](CO)NC1=O
InChIKey: CRQUBXFCBFENCK-ZOBDBRATSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I]-[Nle75,Tyr77][Pyr1]-Ape13 from YFP-tagged human APJ expressed in HEK293 cell membranes assessed as inhibition constant incubated for 1 hr by scintillation counting method
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 986.14, ALogP -3.86, HBA 14, HBD 15, PSA 415.71, QED 0.02
Compound (SMILES): C=C[C@H]1CN2CCc3c([nH]c4cccc(O)c34)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: YLQUEZKRWSZMBS-ZZTFNPIZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DAPT from human recombinant 5-HT1A receptor expressed in CHO cells measured after 60 to 90 mins by radioligand completion assay relative to control
Measurement: Ki = 97.7 nM (pChEMBL 7.010000228881836)
Descriptors: MW 382.46, ALogP 3.3, HBA 5, HBD 2, PSA 74.79, QED 0.37
Compound (SMILES): CN(c1ncnc2[nH]c3cc(Br)ccc3c12)[C@H]1CCCN(CCC#N)C1
InChIKey: YVFZYZOTSJFTLS-AWEZNQCLSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3-beta using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr in presence of ATP by ADP Glo kinase assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 413.32, ALogP 3.69, HBA 5, HBD 1, PSA 71.84, QED 0.71
Compound (SMILES): CCOc1cc2ncnc(NCCc3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)c2cc1F
InChIKey: UPPFVXUAUOJMMB-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of GST-tagged TRKA (G443 to G796 residues) (unknown origin) expressed in Sf9 insect cells using poly (Glu, Tyr) 4:1 as substrate incubated for 180 mins in presence of ATP by ATP-Kinase-Glo assay
Measurement: IC50 = 91.4 nM (pChEMBL 7.039999961853027)
Descriptors: MW 479.94, ALogP 6.12, HBA 5, HBD 3, PSA 88.17, QED 0.28
Compound (SMILES): COc1ccc(OCCCN2[C@H](C)CCC[C@@H]2C)cc1.Cl
InChIKey: AIBPKOZMQCEZOA-KBGJBQQCSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma 2 receptor in Wistar Han rat liver membranes measured after 120 mins by scintillation counting method
Measurement: Ki = 52.5 nM (pChEMBL 7.28000020980835)
Descriptors: MW 277.41, ALogP 3.73, HBA 3, HBD 0, PSA 21.7, QED 0.74
Compound (SMILES): COc1ccc(-c2cc(C(N)=O)nc3c2CCC(C)(C)O3)c(F)c1
InChIKey: BGZMSLRKXOWQCL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Negative allosteric modulation activity at human recombinant mGlur2 expressed in CHO cells in presence of cAMP by chemiluminescence based assay
Measurement: IC50 = 93.33 nM (pChEMBL 7.03000020980835)
Descriptors: MW 330.36, ALogP 3.1, HBA 4, HBD 1, PSA 74.44, QED 0.94
Compound (SMILES): Nc1ccc2ccc(CC[C@H]3C[C@@H](n4cc([C@@H]5CCOC5)c5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2n1
InChIKey: NVECJDIQTYYRJO-UICVDILASA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 474.57, ALogP 2.56, HBA 9, HBD 4, PSA 145.33, QED 0.35
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc(C(=O)CCC5CCN(Cc6ccc(F)cc6)CC5)cc4)CC3)c2c1
InChIKey: HQEXEVZXOIIKPW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: Inhibition of BuChE in mouse serum using butyrylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 2676 nM (pChEMBL 5.570000171661377)
Descriptors: MW 605.8, ALogP 7.2, HBA 5, HBD 1, PSA 66.37, QED 0.14
Compound (SMILES): C#CCn1nc(/C=C/c2cccc(OC)c2)oc1=O
InChIKey: FYWNGHRZTSVOJY-BQYQJAHWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using tyramine as substrate by fluorescence assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 256.26, ALogP 1.65, HBA 5, HBD 0, PSA 57.26, QED 0.78
Compound (SMILES): COc1cc(-c2cc3[nH]nc(NC4CCN(C)CC4)c3cc2OC)ccn1
InChIKey: TUAKDCFSTZULRD-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Antagonist activity at human TLR8 expressed in human PBMC cells assessed as inhibition of ssRNA stimulated TNF level preincubated for 30 mins followed by stimulation and measured after 20 hrs by multiplate reader assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 367.45, ALogP 3.15, HBA 6, HBD 2, PSA 75.3, QED 0.72
Compound (SMILES): CN(C)Cc1cn([C@@H]2O[C@H](COc3ccc4ccc(N5CCC5)nc4c3)[C@@H](O)[C@@H]2F)c2ncnc(N)c12
InChIKey: KJURGGZCPNMULV-XQZLXVFMSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 507.57, ALogP 2.51, HBA 10, HBD 2, PSA 114.79, QED 0.39
Compound (SMILES): CN1Cc2nn(C)c(C#N)c2-c2cnc3[nH]nc(c3c2)-c2cn(nc2C(F)(F)F)CCCC1=O
InChIKey: DUQMBHQZRWIXEM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of DYRK1B (unknown origin) measured after 6 hrs in presence of ATP by Z'-LYTE assay
Measurement: IC50 = 929 nM (pChEMBL 6.03000020980835)
Descriptors: MW 469.43, ALogP 2.86, HBA 8, HBD 1, PSA 121.31, QED 0.42