lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCS(=O)(=O)Nc1cc(-c2cc(-c3ccc(S(C)(=O)=O)cc3)cnc2N)ccc1OC
InChIKey: NVZUDUPSDVPARC-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of recombinant human RIPK2 incubated for 2 hr by ADP-Glo assay
Measurement: IC50 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 475.59, ALogP 3.56, HBA 7, HBD 2, PSA 128.45, QED 0.51
Compound (SMILES): C=CC(=O)NC1CC=C(c2ccc(C(C)C(=O)Nc3cc(C4CC4)[nH]n3)cc2)CC1
InChIKey: RXVKNJWYFKQBNZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV4
Assay: Biochemical Assay for CDK12 (Kd Determination): Kinase-tagged T7 phage strains were grown in parallel in 24-well blocks in an E. coli host derived from the BL21 strain. E. coli were grown to log-phase and infected with T7 phage from a frozen stock (multiplicity of infection=0.4) and incubated with shaking at 32° C. until lysis (90-150 minutes). The lysates were centrifuged (6,000×g) and filtered (0.2 μm) to remove cell debris. The remaining kinases were produced in HEK-293 cells and subsequently tagged with DNA for qPCR detection. Streptavidin-coated magnetic beads were treated with biotinylated small molecule ligands for 30 minutes at room temperature to generate affinity resins for kinase assays. The liganded beads were blocked with excess biotin and washed with blocking buffer (SeaBlock (Pierce), 1% BSA, 0.05% Tween 20, 1 mM DTT) to remove unbound ligand and to reduce non-specific phage binding. Binding reactions were assembled by combining kinases, liganded affinity beads, and test compounds in 1× binding buffer (20% SeaBlock, 0.17×PBS, 0.05% Tween 20, 6 mM DTT). Test compounds were prepared as 40× stocks in 100% DMSO and directly diluted into the assay. All reactions were performed in polypropylene 384-well plates in a final volume of 0.02 ml. The assay plates were incubated at room temperature with shaking for 1 hour and the affinity beads were washed with wash buffer (1×PBS, 0.05% Tween 20). The beads were then re-suspended in elution buffer (1×PBS, 0.05% Tween 20, 0.5 μM non-biotinylated affinity ligand) and incubated at room temperature with shaking for 30 minutes. The kinase concentration in the eluates was measured by qPCR.
Measurement: Kd = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 404.51, ALogP 4.27, HBA 3, HBD 3, PSA 86.88, QED 0.6
Compound (SMILES): CN(C)C(=O)Cn1c(=O)n(C)c2ncc(-c3cccc(C(F)(F)F)c3)cc21
InChIKey: CHUALODKFSBYCN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells measured after 5 mins by Qpatch method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.35, ALogP 2.51, HBA 5, HBD 0, PSA 60.13, QED 0.7
Compound (SMILES): CC1=C(C(=O)OC(C)(C)C)C(c2ccoc2)NC(=O)N1
InChIKey: SNQCXACZWLHMDC-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cell membranes incubated for 30 mins by scintillation counting method
Measurement: Ki = 4436 nM (pChEMBL 5.349999904632568)
Descriptors: MW 278.31, ALogP 2.25, HBA 4, HBD 2, PSA 80.57, QED 0.81
Compound (SMILES): COc1cccc2cc[n+](-c3ccc(C)cc3)cc12.[Br-]
InChIKey: MSBOZYQMTMCIGM-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) preincubated for 30 mins followed by substrate addition acetylthiocholineiodide measured after 40 mins by Ellman's method
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 250.32, ALogP 3.43, HBA 1, HBD 0, PSA 13.11, QED 0.64
Compound (SMILES): O=C1NCCn2nc3c(c21)CC(NCCc1ccc2c(c1)OCO2)CC3
InChIKey: IPUFGTOCPBVIBM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma 1 receptor (unknown origin)
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 354.41, ALogP 1.04, HBA 6, HBD 2, PSA 77.41, QED 0.86
Compound (SMILES): Cc1c(Cc2ccc(-c3ccc(C=O)c(F)c3)cc2)c(=O)oc2cc(OCC(O)CN3CCC(C(N)=O)CC3)ccc12
InChIKey: JQPVHUSICQNXDD-UHFFFAOYSA-N
Target: Envelope glycoprotein (SINGLE PROTEIN), Lake Victoria marburgvirus (strain Musoke-80) (MARV) (Marburg virus (strainKenya/Musoke/1980))
UniProt: P35253
Assay: Inhibition of envelope glycoprotein in HIV pseudotyped Marburgvirus infected in human A549 cells assessed as reduction in virus entry measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 572.63, ALogP 4.25, HBA 7, HBD 2, PSA 123.07, QED 0.22
Compound (SMILES): CC(=O)c1c(N2CCOCC2)c2ccc(Nc3nccc(-c4ccccc4C)n3)cc2oc1=O
InChIKey: BHISNYJXWAVZHJ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) preincubated for 20 mins followed by ATP addition and measured after 120 mins in presence of [33P-gamma] ATP by hotspot kinase assay
Measurement: IC50 = 489 nM (pChEMBL 6.309999942779541)
Descriptors: MW 456.5, ALogP 4.34, HBA 8, HBD 1, PSA 97.56, QED 0.35
Compound (SMILES): Cc1ccc([C@H](C)NC(=O)Cn2nc3ccccn3c2=O)cc1Cl
InChIKey: VDYYOMUFIFXEEZ-LBPRGKRZSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 344.8, ALogP 2.34, HBA 5, HBD 1, PSA 68.4, QED 0.79
Compound (SMILES): CCOc1cc(C=C2C(=O)OC(c3ccccc3)OC2=O)cc(Br)c1O
InChIKey: GBFFXDAHPSPHNG-JYRVWZFOSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of N-terminal hexa-His-tagged human SIRT1 (156 to 664 residues) expressed in Escherichia coli BL21 (DE3) assessed as deacetylation of Abz-labeled acetyl peptide using Abz-GVLKacAYNO2GY-NH2 peptide as substrate incubated for 30 mins in presence of NAD+ by fluorescence microplate reader assay
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 419.23, ALogP 3.74, HBA 6, HBD 1, PSA 82.06, QED 0.46
Compound (SMILES): CCS(=O)(=O)c1ccc(CNc2nc3cnc(-c4c(OC)ncnc4C4CC4)nc3n([C@@H](C)COC)c2=O)nc1
InChIKey: DJXGDBDTYQAVGM-HNNXBMFYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at RORgamma in human PBMC assessed as reduction in anti-CD3/IL-23 stimulated IL-17 level measured after 3 days by MSD assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 566.64, ALogP 2.54, HBA 13, HBD 1, PSA 163.97, QED 0.28
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(C#CC#Cc2ccc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)cc2)[nH]1)c1ccccc1.Cl.Cl
InChIKey: FFQVKTCXABDWBR-RYYFUXLTSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 5a NS5A infected in Huh7 cells assessed as reduction in viral replication incubated 3 days and measured by bright Glo-luciferase reporter gene assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 744.85, ALogP 5.01, HBA 8, HBD 4, PSA 174.64, QED 0.17
Compound (SMILES): CC(C)(CO)NC(=O)c1cc(C(C)(C)C)n(CC2CC2)n1
InChIKey: DCJOGKZTODMTKX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressing CHO cells co-expressing Galpha16 by calcium mobilization assay
Measurement: EC50 = 4899.7 nM (pChEMBL 5.309999942779541)
Descriptors: MW 293.41, ALogP 2.09, HBA 4, HBD 2, PSA 67.15, QED 0.87
Compound (SMILES): FC(F)(F)c1cccc(-c2nc3nc(n2)Nc2cc(Cl)cc(c2)CCCCOCCN3)n1
InChIKey: SEWADTGOHXMXQV-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-ketoglutarate and NADPH as substrate preincubated with enzyme for 15 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 464.88, ALogP 5.11, HBA 7, HBD 2, PSA 84.85, QED 0.52
Compound (SMILES): Cn1nc(CN2CCCC2)nc1-c1ccc(C(F)(F)F)cc1
InChIKey: VMMUKEVOXVFKOG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-pentazocine from sigma-1 receptor in human Jurkat cell membrane incubated for 2 hr by liquid scintillation counting method
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 310.32, ALogP 3.1, HBA 4, HBD 0, PSA 33.95, QED 0.87
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccc(CC(=O)OCCCCNC(=O)OC(C)(C)C)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: HLGJNEFOSUCSDA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from recombinant human A2AAR expressed in HEK293 cell membranes
Measurement: Ki = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 603.64, ALogP 4.31, HBA 12, HBD 3, PSA 179.8, QED 0.15
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccc(=O)n(C(C)C)c4n3)C2)cc1
InChIKey: IHOAWPUMJLGVEZ-LJQANCHMSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclin K (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 448.53, ALogP 3.05, HBA 7, HBD 2, PSA 109.22, QED 0.6
Compound (SMILES): C[C@](O)(Cn1cc(F)cn1)C(=O)Nc1cc(C(F)(F)F)c(C#N)cc1I
InChIKey: PIQQCFQNYOSCOI-AWEZNQCLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at recombinant human AR expressed in HEK293 cells assessed as inhibition of R1881-induced transcriptional activity measured after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 5450 nM (pChEMBL 5.260000228881836)
Descriptors: MW 482.18, ALogP 2.91, HBA 5, HBD 2, PSA 90.94, QED 0.52
Compound (SMILES): FC(F)(F)Sc1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2ccccc12
InChIKey: RAPGDNCSRYGONO-NSHDSACASA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 393.44, ALogP 4.4, HBA 5, HBD 3, PSA 65.63, QED 0.57
Compound (SMILES): C=CCn1cc(-c2ccnc(Nc3cc(NC(=O)C=C)c(N(C)CCN(C)C)cc3OC)n2)c2ccccc21
InChIKey: NDKRPGSLADIGBE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human N-terminal GST-tagged EGFR T790M/L858R double mutant using biotinylated TK peptide as substrate measured after 30 mins by HTRF assay
Measurement: IC50 = 1.51 nM (pChEMBL 8.819999694824219)
Descriptors: MW 525.66, ALogP 5.16, HBA 8, HBD 2, PSA 87.55, QED 0.2
Compound (SMILES): Cl.NC(N)=NCCCOc1ccc(C(=O)Nc2ccccc2Oc2ccc(F)cc2)cc1
InChIKey: SKSWCLIWZYBHCV-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of human Cav2.2 expressed in HEK293 cells by whole cell patch clamp electrophysiology method
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 422.46, ALogP 3.91, HBA 4, HBD 3, PSA 111.96, QED 0.27
Compound (SMILES): N#Cc1ccc(OC[C@@H](N)CCNS(=O)(=O)c2ccccc2OC(F)(F)F)cc1F
InChIKey: DCXGGVHUCLHRJU-ZDUSSCGKSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human TRPV4 expressed in BHK or HEK MSR2 cells assessed as inhibition of TRPV4 agonist GSK634775 (EC80)-induced response incubated for 10 mins
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 447.41, ALogP 2.67, HBA 6, HBD 2, PSA 114.44, QED 0.57
Compound (SMILES): O=C(N[C@H]1CCCC[C@@H]1O)c1cc(Cc2ccc(-c3ccnc(Cl)c3)cc2)c2cccn2n1
InChIKey: AXSQBLCJZCBFAX-URXFXBBRSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of recombinant human muscarinic M1 receptor co-expressing pCRE-Luc reporter gene in CHO cells assessed as stimulation of luciferase activity in presence of acetylcholine substrate measured after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 460.97, ALogP 4.67, HBA 5, HBD 2, PSA 79.52, QED 0.42
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4c(F)cccc4n3)C2)cc1
InChIKey: CIECLIQCGMZLNI-MRXNPFEDSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclin K (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 405.43, ALogP 3.22, HBA 5, HBD 2, PSA 87.22, QED 0.64
Compound (SMILES): Cc1cc(C)c(F)c(-c2cnc3ncn(-c4cccc(O)c4)c(=O)c3c2CN(C)C[C@@H]2CCCN2)c1
InChIKey: LWNUDUXWEITSMR-IBGZPJMESA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 expressed in CHOK1 cells assessed as inhibition of NKH477-stimulated intracellular cAMP levels
Measurement: EC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 487.58, ALogP 4.09, HBA 7, HBD 2, PSA 83.28, QED 0.43
Compound (SMILES): N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(-c2ccc(F)cc2)n1
InChIKey: PBKXUDVGCDOVKQ-LBPRGKRZSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP (unknown origin) using AMC substrate by fluorometric assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 394.38, ALogP 2.44, HBA 5, HBD 1, PSA 86.09, QED 0.86
Compound (SMILES): CC(C)(O)CC(=O)N[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)nc3CC[C@@H]12
InChIKey: BGPNNQWYDHRLHD-QUZZAMIASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human Gal4-fused RORgammat expressed in human Jurkat cells luciferase reporter gene assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 614.56, ALogP 5.18, HBA 5, HBD 2, PSA 96.36, QED 0.35
Compound (SMILES): CCn1cc(/C(=N/Nc2nc(-c3ccc(Cl)cc3)c(C#N)s2)C(F)(F)F)c2cc(-c3nc(CN4CCC(C)CC4)cs3)ccc21
InChIKey: KOGLRMMAUGNBIP-MIDJFWNWSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human C-terminal His6-tagged ATX beta expressed in Sf9 insect cells using FS-3 as substrate preincubated for 45 mins followed by substrate addition and measured at 1 min interval for 30 mins by fluorescence assay
Measurement: IC50 = 4210 nM (pChEMBL 5.380000114440918)
Descriptors: MW 668.21, ALogP 9.04, HBA 9, HBD 1, PSA 82.13, QED 0.13
Compound (SMILES): CC(C)(NC(=O)c1cnc(-c2ccccn2)nc1O)c1ccccc1
InChIKey: LESFHGDLBSWKBC-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged full-length HIF-PHD2 (unknown origin) expressed in baculovirus infected Sf9 cells using 2-oxoglutarate and HIF1alpha biotinyl-DLDLEMLAPYIPMDDDFQL as peptide substrates preincubated for 30 mins followed by substrate addition and measured after 2 hrs by LANCE assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 334.38, ALogP 2.91, HBA 5, HBD 2, PSA 88, QED 0.77
Compound (SMILES): COc1ccc(-c2nn(C(C)c3nc4cccc(F)c4c(=O)n3C3CC3)c3ncnc(N)c23)cc1F
InChIKey: MZRPSBGAFJLEDL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta using substrate PIP2:PS and ATP incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 489.49, ALogP 4.02, HBA 9, HBD 1, PSA 113.74, QED 0.4
Compound (SMILES): CCCS(=O)(=O)c1ccc(CNc2nc3cnc(-c4c(C)ncnc4C4CC4)nc3n([C@@H](C)C3CC3)c2=O)nc1
InChIKey: OMYCGFXMCDDHSG-KRWDZBQOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Reporter Gene Assay: A nuclear receptor transactivation assay is performed to quantitate the ability of test compounds to inhibit RORγ transactivation of a luciferase reporter. A similar assay is described in: Khan et al., Bioorganic & Medicinal Chemistry Letters 23 (2013), 532-536. The system uses transiently transfected HEK 293 cells cotransfected with two plasmids (pGL4.3, luc2P/GAL4UAS/Hygro, and pBIND, Gal4DBD hRORC LBD1-3). The positive control is co-transiently transfected with both plasmids, and the negative control contains the pGL4.3 promoter sequence. Assays are assembled in 384 well plates where transiently transfected cells and test compound at varying concentrations are incubated for 20-24 h.The next day, assays plates are taken out and equilibrated at RT for 20-30 minutes. Bright-Glo Luciferase Assay System is used to detect Luciferase production. After addition of Bright GLO detection reagent, the plates are incubated at RT for 20 minutes. The plates are read on an Envision plate reader to measure luminescence signal. The RLU signal is converted to POC relative to control and blank wells.
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 560.68, ALogP 3.99, HBA 11, HBD 1, PSA 145.51, QED 0.3
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)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](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O
InChIKey: UWNAMJVFMQXNFA-IIWMTREJSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Agonist activity at NPY5R (unknown origin) by CRE-luciferase reporter gene assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 4220.69
Compound (SMILES): CCn1nc(C)cc1C(=O)/N=c1\n(C)c2ccccc2n1C/C=C/Cn1/c(=N/C(=O)c2cc(C)nn2CC)n(C)c2cccc(CN3CCCCCC3)c21
InChIKey: SZOUZBQVJGDPST-CEEYLBACSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Competitive binding affinity to human recombinant C-terminal Avi-tag STING using Alexa 488 probe incubated for 15 mins by FRET based assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 729.93, ALogP 5.44, HBA 11, HBD 0, PSA 117.46, QED 0.17
Compound (SMILES): O=C(COc1ccc(C(=O)c2cc(Cl)ccc2Br)cc1)Nc1cccc(C(=O)NCC2CC2)c1
InChIKey: DJBLUKUGZNWUDJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG stably expressed in HEK293 cell membranes assessed as unlabelled dofetilide IC50 at 10 uM measured after 60 mins by microbeta liquid scintillation counting method (Rvb = 9.1 to 11.7 nM)
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 541.83, ALogP 5.49, HBA 4, HBD 2, PSA 84.5, QED 0.35
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: OUFYDLACDZXSLN-UXTPEBOCSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant soluble human furin using pyroGlu-Arg-Thr-Lys-Arg-methyl-coumaryl-7-amide as substrate measured after 1 hr
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 1227.45
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncc(C(=O)N(CC)CC)cn2)c1OC
InChIKey: GSBQFXAPINJTFG-HPRDVNIFSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH2 domain (unknown origin) by HTRF assay
Measurement: IC50 < 0.25 nM (pChEMBL 9.60200023651123)
Descriptors: MW 518.58, ALogP 2.88, HBA 9, HBD 3, PSA 151.33, QED 0.37
Compound (SMILES): CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1cc2ccccc2[nH]1)c1cccc(Cl)c1Cl
InChIKey: GOPANVYUCBIIFM-KTQMALBNSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to estrogen receptor (unknown origin)
Measurement: IC50 = 3.18 nM (pChEMBL 8.5)
Descriptors: MW 462.38, ALogP 7.94, HBA 1, HBD 2, PSA 53.09, QED 0.23
Compound (SMILES): CNC(=O)c1sc(-c2ccnc(NC(=O)CNCCCCCCNc3c4c(nc5ccccc35)CCCC4)c2)nc1OCC1CC1
InChIKey: XJSGAZQHWZKYFW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 1 min followed by substrate addition and measured after 10 mins by Ellman's method
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 641.84, ALogP 5.98, HBA 9, HBD 4, PSA 130.16, QED 0.11
Compound (SMILES): O=C1COc2cccc(c2)-c2cncc3[nH]c(nc23)-c2n[nH]c3ccc(cc23)-c2cncc(c2)N1
InChIKey: MUQFTBHLXJOYBZ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 459.47, ALogP 4.56, HBA 6, HBD 3, PSA 121.47, QED 0.31
Compound (SMILES): CN1CCN(CC(=O)Nc2ccc(-c3nc4ccccc4s3)cc2)CC1
InChIKey: JDVAILKRXXOCPS-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL using 4-Nitrophenylacetate as substrate
Measurement: IC50 = 815 nM (pChEMBL 6.090000152587891)
Descriptors: MW 366.49, ALogP 3.15, HBA 5, HBD 1, PSA 48.47, QED 0.77
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H]6OC(C)(C)OC[C@@]6(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: QSOINUFDMMDDSM-ANRHJZJOSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of CES2A1 in human liver microsomes using D-luciferin methyl ester as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by fluorescence assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 512.78, ALogP 7.86, HBA 3, HBD 1, PSA 55.76, QED 0.38
Compound (SMILES): O=C(c1cccc(Br)c1)c1sc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)nc1-c1ccccc1
InChIKey: MJDYLWJPNSCUJG-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Correction activity at CFTR F508del mutant (unknown origin) expressed in CFBE41o- cells coexpressing HS-YFP preincubated for 24 hrs followed by forskolin and genistein addition for 30 mins by fluorescence based assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 547.43, ALogP 6.2, HBA 6, HBD 1, PSA 77.52, QED 0.29
Compound (SMILES): CN1CCN(Cc2cc3c(-c4cnn5ncccc45)ccnc3[nH]2)CC1
InChIKey: PRGGODNOOBWDLY-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 347.43, ALogP 2.02, HBA 6, HBD 1, PSA 65.35, QED 0.61
Compound (SMILES): Nc1ncnc2c1ncn2[C@H]1C[C@@H]2OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(O)ncnc54)[C@H](F)[C@@H]3OP(=O)(O)OC[C@H]2O1
InChIKey: XUVCLYQLZVZISM-JMMIKBGYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Activation of STING in mouse RAW-Lucia ISG cells assessed as induction of type I IFNs stimulation by measuring induction of IRF pathway incubated for 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 645.39, ALogP 0.49, HBA 18, HBD 4, PSA 263.43, QED 0.22
Compound (SMILES): CC(C)(C)c1ccc(-c2coc3ccc(-c4cc[nH]n4)nc23)cc1
InChIKey: SDFNLJHDZXQOCL-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant CLK1 using ERMRPRKRQGSVR substrate by radiometric scintillation assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 317.39, ALogP 5.18, HBA 3, HBD 1, PSA 54.71, QED 0.55
Compound (SMILES): O=C(NO)c1ccc(CN(Cc2nnnn2Cc2ccccc2)C(=O)c2ccccc2C(F)(F)F)cc1
InChIKey: MEWDNULKAXEKII-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using ZMAL (Z-Lys(Ac)-AMC) fluorogenic substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 5180 nM (pChEMBL 5.289999961853027)
Descriptors: MW 510.48, ALogP 3.7, HBA 7, HBD 2, PSA 113.24, QED 0.28
Compound (SMILES): COCCOc1nc2c(c(OC(C)C)n1)CN(C(=O)c1cc(C(C)C)c(O)cc1O)CC2
InChIKey: HDQHDMKXYCVUAO-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-geldanamycin from N-terminal HSP90alpha (unknown origin) after 30 mins by fluorescence polarization competitive binding assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 445.52, ALogP 3.02, HBA 8, HBD 2, PSA 114.24, QED 0.6
Compound (SMILES): O=c1cc(CN2CCN(Cc3ccccc3)CC2)c2ccc(OCc3ccccc3F)cc2o1
InChIKey: NDVPQFRLAVITSK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 pre-incubated for 10 mins by stopped flow CO2 hydrase assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 458.53, ALogP 4.83, HBA 5, HBD 0, PSA 45.92, QED 0.37
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2Cc1cccc(-c2ccccc2F)n1
InChIKey: PFBUOBBSOOGVSW-UHFFFAOYSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A (SINGLE PROTEIN), Homo sapiens
UniProt: O60658
Assay: Inhibition of PDE8A1 (480 to 820 residues) (unknown origin) expressed in Escherichia coli BL21 using [3H]-cAMP substrate incubated for 15 mins by liquid scintillation counting method
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 354.78, ALogP 3.31, HBA 6, HBD 1, PSA 82.51, QED 0.57
Compound (SMILES): CCN1CCC[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4cc(S(C)(=O)=O)ccc34)n2)C1
InChIKey: YBWWKUHCOLJULU-ZDUSSCGKSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 467.52, ALogP 3.94, HBA 6, HBD 2, PSA 90.98, QED 0.59
Compound (SMILES): O=C(Nc1ccc(N2CCCC2)nc1)c1n[nH]c2ccc(-c3cncc(CN4CCC4)c3)cc12
InChIKey: BZYXCQMNUAOYSF-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 453.55, ALogP 4.08, HBA 6, HBD 2, PSA 90.04, QED 0.46
Compound (SMILES): CC(C)Oc1ccccc1-c1c(C(N)=O)[nH]c2ccc(Cl)cc12
InChIKey: LMVWWMVQMOTCQD-UHFFFAOYSA-N
Target: Microtubule-associated protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11137
Assay: Inhibition of MetAP2 (unknown origin)
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 328.8, ALogP 4.37, HBA 2, HBD 2, PSA 68.11, QED 0.75
Compound (SMILES): COC(=O)c1sccc1Nc1nc(Nc2ccc(N3CCC(N(C)C)CC3)cc2OC)ncc1F
InChIKey: BJZCPRBXKOPJMP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human PLK1 using casein as substrate in presence of [gamma-33P]ATP by radiometric assay
Measurement: IC50 = 188.5 nM (pChEMBL 6.71999979019165)
Descriptors: MW 500.6, ALogP 4.49, HBA 10, HBD 2, PSA 91.85, QED 0.43
Compound (SMILES): CCCCCCCCCCCCCCCc1ccc(C(=O)O)c(O)c1
InChIKey: ZCPCQTFJJJQCGQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in HEK293 cells by luciferase/beta-galactosidase reporter gene assay
Measurement: EC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 348.53, ALogP 6.72, HBA 2, HBD 2, PSA 57.53, QED 0.35
Compound (SMILES): O=C(Nc1cccc(CNC(=O)c2sc3ccccc3c2OCc2ccccc2)c1)c1ccc(Cl)c(Cl)c1
InChIKey: IYGMYRVTLCSARN-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: Inhibition of recombinant human SNEP1 (419 to 644 residues) expressed in Escherichia coli (DE3) cells using RanGAP-SUMO2 substrate preincubated for 10 mins followed by substrate addition and measured after 25 min by Coomassie blue staining based SDS-PAGE analysis
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 561.49, ALogP 7.97, HBA 4, HBD 2, PSA 67.43, QED 0.2
Compound (SMILES): CS(=N)(=O)c1ccc(-c2cnc3[nH]nc(C(=O)c4ccc(F)c(NS(C)(=O)=O)c4F)c3c2)cc1
InChIKey: JQDDLENGYJJTFT-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of MKK4/(unknown origin) using JNK1 as substrate in presence of [gamma-33P]-ATP by scintillation counter assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 505.53, ALogP 3.54, HBA 7, HBD 3, PSA 145.73, QED 0.34
Compound (SMILES): Brc1ccc(OCCOc2nc3ccccc3s2)cc1
InChIKey: ULWJVHLTBAMOOA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin)
Measurement: IC50 = 5320 nM (pChEMBL 5.269999980926514)
Descriptors: MW 350.24, ALogP 4.52, HBA 4, HBD 0, PSA 31.35, QED 0.63
Compound (SMILES): Cc1ccccc1Sc1c[nH]c2ccc(Cl)cc12
InChIKey: CFALYEKKZVDXMG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 incubated for 60 mins in presence of L-tryptophan by HPLC analysis
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 273.79, ALogP 5.28, HBA 1, HBD 1, PSA 15.79, QED 0.67
Compound (SMILES): CCn1cc(NC(=O)NCc2ccc(Cl)cc2)c2cc(-c3nc(CN4CCN(C)CC4)cs3)ccc21
InChIKey: JATQHJYHYVHOES-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of glycosylated human ATX using FS-3 as substrate preincubated for 45 mins followed by substrate addition and measured every 1 min for 30 mins by fluorescence microplate reader assay
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 523.11, ALogP 5.51, HBA 6, HBD 2, PSA 65.43, QED 0.34
Compound (SMILES): O=C(NCc1ccccc1F)Nc1ccc2c(c1)Oc1ncccc1C(=O)N2c1ccncc1
InChIKey: JQWQKNQRHISWOP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin)
Measurement: IC50 = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 455.45, ALogP 5.02, HBA 5, HBD 2, PSA 96.45, QED 0.45
Compound (SMILES): COc1cccc2nc(Nc3cccc(NC(=O)c4cc(-n5cnc(C)c5)cc(C(F)(F)F)c4)c3)ccc12
InChIKey: ICTHETAEMVJBRJ-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human CRAF using MEK1 (K97R) as substrate in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 517.51, ALogP 6.75, HBA 6, HBD 2, PSA 81.07, QED 0.26
Compound (SMILES): O=C(Oc1ccc(-c2cc(=O)c3c(O)cc(OC(=O)N4CCOCC4)cc3o2)cc1)N1CCOCC1
InChIKey: BBWSYYZZFZXAFC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex AChE using acetylthiocholine iodide as substrate measured after 15 mins by Ellman's method
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 496.47, ALogP 2.83, HBA 9, HBD 1, PSA 127.98, QED 0.58
Compound (SMILES): COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)/C(C#N)=C/c2ccccc2)cc1
InChIKey: SRTYHQRWBHEEEC-GXPOVIRGSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inverse agonist activity at SNAP-tagged human GHSR expressed in HEK293 cells assessed as inhibition of ghrelin-induced IP1 response measured after 30 mins by HTRF assay
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 663.78, ALogP 5.72, HBA 7, HBD 3, PSA 137.72, QED 0.1
Compound (SMILES): COc1cccc(-c2cc3ccc(O)cc3oc2=O)c1
InChIKey: OUWCJEVIJWQBGU-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of C-terminal His-tagged recombinant human MIF expressed in Escherichia coli BL21 (DE3) using 4-HPP as substrate preincubated for 10 mins followed by substrate addition by UV absorption spectrum analysis
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 268.27, ALogP 3.17, HBA 4, HBD 1, PSA 59.67, QED 0.73
Compound (SMILES): COc1ccc(N2C(=O)[C@H]3[C@@H](c4ccc(C)cc4)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)cc1
InChIKey: WCCKDZFDMXUZSR-DNVJHFABSA-N
Target: Adenylate cyclase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08462
Assay: Agonist activity at recombinant human AC2 expressed in HEK293 cells assessed as increase in cAMP level measured after 30 mins by LANCE Ultra cAMP Detection kit method
Measurement: EC50 = 17110 nM (pChEMBL 4.769999980926514)
Descriptors: MW 467.48, ALogP 3.7, HBA 6, HBD 0, PSA 89.98, QED 0.43
Compound (SMILES): CN[C@@H]1CCN(c2nc3ncc(Cl)cc3n3cnnc23)C1
InChIKey: AALXPCRBVDDIHT-SECBINFHSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from recombinant human histamine H4 receptor expressed in CHO-K1 cell membranes measured after 30 mins by microbeta scintillation counting method
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 303.76, ALogP 1.12, HBA 7, HBD 1, PSA 71.24, QED 0.76
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3cc4ccccc4cn3)C2)cc1
InChIKey: OANGEVCXQHVZRE-OAQYLSRUSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclin K (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 402.5, ALogP 4.3, HBA 4, HBD 2, PSA 74.33, QED 0.67
Compound (SMILES): Cc1nc(C)c(-c2cc(CCCc3ccccc3)[nH]n2)s1
InChIKey: ABJPGNDORJFYMH-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of recombinant wild-type human COMT expressed in Escherichia coli BL21 using 4-nitrocatechol-Alexa488 as substrate in presence of cofactor SAM preincubated for 1 min followed by substrate addition and measured every 60 sec up to 180 times by fluorescence based microtiter plate reader analysis
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 297.43, ALogP 4.33, HBA 3, HBD 1, PSA 41.57, QED 0.76
Compound (SMILES): O=C(NCC12CC3CC(CC(C3)C1)C2)NC1CC2C=CC1C2
InChIKey: QFESHZIFJIDGGL-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by kinetic fluorescent assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 300.45, ALogP 3.47, HBA 1, HBD 2, PSA 41.13, QED 0.77
Compound (SMILES): CCN(C)C(=O)OCC1CCN(C2Cc3ccccc3C2)CC1
InChIKey: CZEZFKJJTGHHLX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAO-B expressed in baculovirus-infected BTI-TN-5B1-4 cells assessed as inhibition of H2O2 production using p-tyramine as substrate preincubated for 15 mins followed by substrate addition by Amplex Red reagent based fluorescence analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 316.44, ALogP 2.95, HBA 3, HBD 0, PSA 32.78, QED 0.86
Compound (SMILES): CC(C)OP(=O)(OC(C)C)C(Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1)P(=O)(OC(C)C)OC(C)C
InChIKey: PUCOBTJNUOTBSF-UHFFFAOYSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Induction of degradation of Flag-tagged human HMGCR-dCat-ELuc membrane domain (1 to 499 residues) expressed in HEK293 cells assessed as reduction in HMGCR-dCat-Eluc protein level after 4 hrs by luciferase reporter assay
Measurement: EC50 = 317 nM (pChEMBL 6.5)
Descriptors: MW 546.67, ALogP 9.24, HBA 6, HBD 0, PSA 71.06, QED 0.24
Compound (SMILES): O=C(NO)[C@H]1CCCN1S(=O)(=O)c1ccc(C#Cc2ccccc2)cc1
InChIKey: GBOSZSDEEVHWPB-GOSISDBHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 (unknown origin) using Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate incubated for 5 min followed by substrate addition and measured for 30 mins by fluorescence based assay
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 370.43, ALogP 1.74, HBA 4, HBD 2, PSA 86.71, QED 0.49
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2n[nH]c3ncc(-c4ccccc4)cc23)c1F
InChIKey: BHOGNQWZPHBPIT-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of MEKK2- induced activation of MKK4/(unknown origin) using JNK1 as substrate in presence of [gamma-33P]-ATP by scintillation counter assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 456.47, ALogP 4.29, HBA 5, HBD 2, PSA 104.81, QED 0.4
Compound (SMILES): CCn1cc(/C(=N/Nc2nc3ccccc3s2)C(F)(F)F)c2cc(-c3nc(CN4CCCCC4)cs3)ccc21
InChIKey: LKCCSINORLEOQN-NQUVTRGKSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human C-terminal His6-tagged ATX beta expressed in Sf9 insect cells using FS-3 as substrate preincubated for 45 mins followed by substrate addition and measured at 1 min interval for 30 mins by fluorescence assay
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 568.69, ALogP 7.76, HBA 8, HBD 1, PSA 58.34, QED 0.16
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)C1(c2ccc(C(OCc3ccccc3OC(F)(F)F)(C(F)(F)F)C(F)(F)F)cc2)CCCC1
InChIKey: LKEFVRSHLPQXBX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human Jurkat cells by Gal4 reporter assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 644.53, ALogP 8.5, HBA 4, HBD 0, PSA 52.6, QED 0.18
Compound (SMILES): CNC(=O)COCC(=O)NCCCCCNC(=O)COCC(=O)Nc1ccc([C@H](CCN2[C@@H]3CC[C@H]2C[C@@H](n2c(C)nnc2C(C)C)C3)NC(=O)C2CCC(F)(F)CC2)cc1
InChIKey: ULNSLDNOQCRUOZ-NZKHRDNMSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 receptor in human MOLT4 cells transfected with Gqi5 assessed as inhibition of RANTES-induced calcium mobilization incubated for 15 mins prior to RANTES addition and measured for 120 secs by Fluo-4AM dye based fluorescence analysis
Measurement: IC50 = 948 nM (pChEMBL 6.019999980926514)
Descriptors: MW 858.04, ALogP 4.07, HBA 11, HBD 5, PSA 197.91, QED 0.1
Compound (SMILES): CN1CCc2ccc(OCCCN3CCN(c4ccccn4)CC3)cc2C1=O
InChIKey: JLHMEGWPLLZUIA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from D2 receptor in rat striatum measured after 15 mins by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 380.49, ALogP 2.3, HBA 5, HBD 0, PSA 48.91, QED 0.72
Compound (SMILES): COc1ccn2c(=O)n(CC(=O)N[C@@H](C)c3ccc(Cl)cc3)nc2n1
InChIKey: VVLZQGKYKPYFDM-JTQLQIEISA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 361.79, ALogP 1.43, HBA 7, HBD 1, PSA 90.52, QED 0.74
Compound (SMILES): Cc1cc(CCN)cc(C)c1-c1ccc(N)cc1
InChIKey: ZKQRFAGWBLJJIY-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Agonist activity at mouse TAAR1 expressed in HEK293T cells assessed as induction of cAMP production by BRET assay
Measurement: EC50 = 633 nM (pChEMBL 6.199999809265137)
Descriptors: MW 240.35, ALogP 3.05, HBA 2, HBD 2, PSA 52.04, QED 0.81
Compound (SMILES): C[C@H](C#Cc1cccc(C(=O)NCCC(c2ccc(F)cc2)c2ccc(F)cc2)c1)N(O)C(N)=O
InChIKey: NPEZMFOCOQTURC-GOSISDBHSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH (1 to 555 residues) expressed in Escherichia coli BL21-(DE3) using PHOME substrate incubated for 30 to 45 mins by fluorescence based assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 477.51, ALogP 4.43, HBA 3, HBD 3, PSA 95.66, QED 0.27
Compound (SMILES): CN(CCc1ccccc1)c1nc(C(=O)NCC(=O)O)cc(N2CCOCC2)n1
InChIKey: XPDCYHUQWMBEGX-UHFFFAOYSA-N
Target: N-acyl-phosphatidylethanolamine-hydrolyzing phospholipase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6IQ20
Assay: Inhibition of full length human NAPE-PLD expressed in HEK293T cell lysate using PED6 as substrate preincubated for 30 mins followed by substrate addition and measured at 2 mins interval for 1 hr by tecan-plate reader analysis
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 399.45, ALogP 0.81, HBA 7, HBD 2, PSA 107.89, QED 0.67
Compound (SMILES): CC1CCCCN1CC(=O)n1c2ccccc2c2ccccc21
InChIKey: LWLHEWKCUGKMBK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]-NMS from muscarinic M4 receptor (unknown origin) expressed in CHO-K1 cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 306.41, ALogP 4.31, HBA 3, HBD 0, PSA 25.24, QED 0.7
Compound (SMILES): O=C(NCCN1CCOCC1)c1cncc(-c2ccccc2)c1
InChIKey: ZIDGYDCTHGYTDZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged KDM5B expressed in Sf9 insect cells using biotin-H3K4me as substrate by ALPHA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 311.38, ALogP 1.81, HBA 4, HBD 1, PSA 54.46, QED 0.91
Compound (SMILES): CNC(=O)c1nc(C)n2ccc(Nc3nccc(-n4cc(CN(C)C)cn4)n3)cc12
InChIKey: PLXRPQJOIKHDDA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin)
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 405.47, ALogP 1.78, HBA 9, HBD 2, PSA 105.27, QED 0.5
Compound (SMILES): O=C(O)[C@H]1CC[C@@H](Oc2ccc3oc(-c4ccccc4)nc3c2)CC1
InChIKey: OYEJVOBDQRAKHY-GASCZTMLSA-N
Target: Long-chain-fatty-acid--CoA ligase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P41216
Assay: Inhibition of recombinant mouse ACSL1 assessed as reduction in acetyl-coA prodution incubated for 90 mins in presence of Coenzyme A, ATP and MgCl2 by MALDI-TOF MS analysis
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 337.38, ALogP 4.52, HBA 4, HBD 1, PSA 72.56, QED 0.76
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(CCO)cc32)c1C
InChIKey: HTVNZZYDHQNFBS-RGEXLXHISA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: Inhibition of recombinant human His6-tagged AMPK alpha1 using ULight CRBtide as substrate incubated for 1 hr followed by substrate addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 424.55, ALogP 2.73, HBA 4, HBD 4, PSA 97.46, QED 0.47
Compound (SMILES): N#Cc1cc(C(=O)N2CCc3ccccc32)cc(C(F)(F)F)c1O
InChIKey: RENRDHHKHOXQNK-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of URAT1 in human RPTEC assessed as inhibition of [14C]uric acid uptake preincubated for 15 mins followed by [14C]uric acid addition and incubated under shaking condition for 2 hrs by scintillation counter method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 332.28, ALogP 3.49, HBA 3, HBD 1, PSA 64.33, QED 0.87
Compound (SMILES): CCOC(=O)c1cnc(N)n2nc(-c3cccc(F)c3)nc12
InChIKey: YGONAQSJJCCYGO-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of recombinant human N-terminal GST-tagged CK1delta (1 to 294 residues) using casein as substrate measured after 60 mins in presence of ATP by Kinase-Glo reagent-based luminescence assay
Measurement: IC50 = 15240 nM (pChEMBL 4.820000171661377)
Descriptors: MW 301.28, ALogP 1.69, HBA 7, HBD 1, PSA 95.4, QED 0.74
Compound (SMILES): CCCCCC/N=C(\C)c1c(O)c2ccccc2oc1=O
InChIKey: DDGWWWXGUMPEQP-LDADJPATSA-N
Target: Myosin-2 (SINGLE PROTEIN), Bos taurus
UniProt: Q9BE41
Assay: Inhibition of actin-activated bovine heart muscle myosin 2 assessed as phosphate level incubated for 6 to 24 mins by spectrophotometric method
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 287.36, ALogP 3.89, HBA 4, HBD 1, PSA 62.8, QED 0.5
Compound (SMILES): COc1ccccc1N1CCN(CCCC(=O)Nc2ccc(C(C)C)cc2)CC1.Cl
InChIKey: KCKXVWGETQBHFM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cells measured after 1 hr by microbeta counting method
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 395.55, ALogP 4.36, HBA 4, HBD 1, PSA 44.81, QED 0.72
Compound (SMILES): O=C(Nc1ccccc1F)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(CO)=CC[C@H]12
InChIKey: IXGJWJNUAPKBBQ-KTZBTFSBSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using pNPP as substrate measured after 30 mins
Measurement: IC50 = 20820 nM (pChEMBL 4.679999828338623)
Descriptors: MW 467.45, ALogP -0.62, HBA 9, HBD 6, PSA 157.94, QED 0.3
Compound (SMILES): C=CC(=O)Nc1cccc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)[nH]c3ncnc(Nc4ccc(OCN5C(=O)c6ccccc6C5=O)cc4)c23)c1
InChIKey: YGQWGSRFNUZVQP-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of C-terminal His6-tagged HER2 (703 to 1029 residues) (unknown origin) expressed in Sf9 insect cells using TK as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins in presence of XL665-labeled streptavidin by HTRF assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 704.79, ALogP 6.54, HBA 9, HBD 3, PSA 135.79, QED 0.11
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Nc2cccc3c(=O)[nH]ccc23)CC1
InChIKey: JZYZHJHVMKWGAB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from human TRPV1 expressed in CHO cells
Measurement: Ki = 35.3 nM (pChEMBL 7.449999809265137)
Descriptors: MW 459.47, ALogP 4.5, HBA 4, HBD 3, PSA 90.12, QED 0.54