lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCO2)N1CCOc2ccccc21
InChIKey: OLJAVULWXBPTFP-UHFFFAOYSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 319.34, ALogP 2, HBA 5, HBD 0, PSA 65.07, QED 0.85
Compound (SMILES): CS(=O)(=O)c1ccc(-c2conc2-c2ccccc2)cc1
InChIKey: XLBMLRQJUSWBRY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2 assessed as reduction of prostaglandin-G2 to prostaglandin-H2 by measuring oxidation of 10-acetyl-3,7-dihydroxyphenoxazine to resorufin after 5 mins by fluorescence based assay
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 299.35, ALogP 3.41, HBA 4, HBD 0, PSA 60.17, QED 0.74
Compound (SMILES): CCCc1ccc(N(CC(O)Cn2c3ccc(F)cc3c3cc(F)ccc32)S(C)(=O)=O)cc1
InChIKey: LDTJXHDBRQQLBG-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: High-Throughput Circadian Assay: Per2 Assay for Evaluating the Potency of Test Compounds.
Measurement: EC50 = 1889 nM (pChEMBL 5.71999979019165)
Descriptors: MW 472.56, ALogP 4.85, HBA 4, HBD 1, PSA 62.54, QED 0.4
Compound (SMILES): O=S(=O)(c1ccccc1)[C@H]1CCN(S(=O)(=O)c2ccc3c(c2)OCO3)C1
InChIKey: DXIXDZXYKDMVJC-HNNXBMFYSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 395.46, ALogP 1.65, HBA 6, HBD 0, PSA 89.98, QED 0.78
Compound (SMILES): O=c1cc(-c2cccc([N+](=O)[O-])c2)oc2ccc3ccccc3c12
InChIKey: YSEHBVPDKYIJOI-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate preincubated for 5 mins followed by substrate addition by UV-visible spectrophotometry
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 317.3, ALogP 4.52, HBA 4, HBD 0, PSA 73.35, QED 0.31
Compound (SMILES): COc1cccc(Nc2cc(Nc3cccc(Cl)c3)ncn2)c1
InChIKey: XOHURCPHBLRKTQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged wild type human EGFR cytoplasmic domain (669 to 1210 residues) expressed in baculovirus expression system using FAM-labeled peptide as substrate after 10 mins by mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.79, ALogP 4.63, HBA 5, HBD 2, PSA 59.07, QED 0.72
Compound (SMILES): CCOC(=O)CNC(=O)N1CCN(c2ccc(CO[C@H]3CO[C@](Cn4ccnc4)(c4ccccc4Cl)OC3)cc2)CC1
InChIKey: DJQIAKGNKHGCRJ-BEESLVRJSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of recombinant CYP17 (unknown origin) expressed in human AD293 cells assessed as reduction in [3H]-acetic acid level preincubated for 60 mins followed by [21-3H]17alpha-hydroxyl-Pregnenolone substrate addition measured after 4 hrs by TopCount method
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 598.1, ALogP 3.42, HBA 9, HBD 1, PSA 107.39, QED 0.35
Compound (SMILES): Cn1nc(-c2ccc3c(c2)CCN3C(=O)Nc2cccc(C(F)(F)F)c2)c2c(N)ncnc21
InChIKey: CAZDOBKOIHNQDV-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of recombinant human RIPK1 (8 to 322 residues) using myelin basic protein as substrate after 120 mins in presence of [gamma-33P]-ATP by scintillation counting analysis
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 453.43, ALogP 4.23, HBA 6, HBD 2, PSA 101.96, QED 0.47
Compound (SMILES): O=C(COc1ccc(-c2ccccc2)cc1)N1CCC(N2CCCCC2)CC1
InChIKey: NNJPSKCGFBHMTD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Aedes aegypti
UniProt: Q6A2E2
Assay: Inhibition of recombinant Aedes aegypti AChE1 expressed in sf9 insect cells using acetylthiocholine iodide as substrate measured over 60 secs by Ellman assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 378.52, ALogP 4.21, HBA 3, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): CS(=O)(=O)c1cccc([C@H](CO)NC(=O)c2cc(S(F)(F)(F)(F)F)ccc2Oc2ccccc2)c1
InChIKey: NVODCWXWVPXEIC-FQEVSTJZSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43525
Assay: Activation of human Kv7.2/7.3 by patch clamp method
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 537.53, ALogP 6, HBA 5, HBD 2, PSA 92.7, QED 0.34
Compound (SMILES): CN(C/C=C/c1ccc(C(F)(F)F)cc1)Cc1ccc2c(c1)OCCO2.Cl
InChIKey: ALPVMHUDPXPFOA-SQQVDAMQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of recombinant human ERG expressed in CHO cells at -80 mV holding potential measured after 3 minutes by automated whole cell patch clamp Qpatch method
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 363.38, ALogP 4.62, HBA 3, HBD 0, PSA 21.7, QED 0.77
Compound (SMILES): Cc1ccsc1[C@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(C)CC(=O)N12
InChIKey: POJXWUVSAINFTF-CRAIPNDOSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of full length recombinant human N-terminal GST-tagged PDE5A1 expressed in baculovirus infected sf9 cells using FAM-cyclic-3',5-GMP as substrate after 1 hr by fluorescence polarization assay
Measurement: IC50 = 97.5 nM (pChEMBL 7.010000228881836)
Descriptors: MW 365.46, ALogP 2.85, HBA 3, HBD 1, PSA 56.41, QED 0.72
Compound (SMILES): O=c1c2ccccc2nc(SCc2cc(-c3ccc(Cl)cc3)no2)n1-c1ccc(Cl)cc1
InChIKey: ZMTBKJLVXKBVKB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as reduction in PGF2alpha production using arachidonic acid as substrate by colorimetric method
Measurement: IC50 = 5610 nM (pChEMBL 5.25)
Descriptors: MW 480.38, ALogP 6.64, HBA 6, HBD 0, PSA 60.92, QED 0.21
Compound (SMILES): Fc1ccc(N2CCN(CCOc3ccc4ccccc4c3)CC2)cc1
InChIKey: JQMIUVZDGJPODV-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine uptake at human NET expressed in HEK293 cells after 15 to 20 mins by microbeta scintillation counting method
Measurement: IC50 = 5130 nM (pChEMBL 5.289999961853027)
Descriptors: MW 350.44, ALogP 4.18, HBA 3, HBD 0, PSA 15.71, QED 0.69
Compound (SMILES): Cc1cc(C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@@H](C[C@@H]2CCCNC2=O)[C@H]2OC(=O)N(C)C2=N)no1
InChIKey: LYXBHUNPPLNKQY-TXJVSEOTSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Enterovirus A71
UniProt: A0A1D8D5K2
Assay: Inhibition of EV71 3C protease expressed in Escherichia coli BL21(DE3) using NMA-IEALFQGPPK(DNP)FR as substrate preincubated for 0.5 hrs followed by substrate addition by fluorescence assay
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 528.54, ALogP 1.29, HBA 8, HBD 4, PSA 166.72, QED 0.38
Compound (SMILES): COc1ccc(C(=O)c2cn(CCN3CCOCC3)c3ccc(OCC(=O)O)cc23)cc1
InChIKey: DOLUGRHYMLZFFF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from N-terminal HA-tagged human CB2 receptor expressed in HEK293 cell membranes after 1 hr by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 438.48, ALogP 2.68, HBA 7, HBD 1, PSA 90.23, QED 0.51
Compound (SMILES): COc1cc2nc(N3CCCN(C)CC3)nc(NC3CCN(C4CCCCC4)CC3)c2cc1OC
InChIKey: BXJJSACWGMIIFQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a using biotinylated peptide H3( 1 to 25 residues) as substrate measured after 15 mins in presence of [3H]-SAM by scintillation proximity assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 482.67, ALogP 4, HBA 8, HBD 1, PSA 65.99, QED 0.66
Compound (SMILES): O=C(Cc1ccccc1)NCc1cccc(-c2cn3c(n2)CCC3)c1
InChIKey: GKIAAVNOBCFHHP-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to N-terminal 6x-His-SUMO tagged WDR5 delta23 deletion mutant (24 to 334 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) in presence of FITC-MLL peptide by FPA assay
Measurement: Ki = 17600 nM (pChEMBL 4.75)
Descriptors: MW 331.42, ALogP 3.36, HBA 3, HBD 1, PSA 46.92, QED 0.78
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCO2)N1CC[C@H](OCc2ccccc2)C1
InChIKey: XRDCCONJUIXBJR-HNNXBMFYSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 361.42, ALogP 2.4, HBA 5, HBD 0, PSA 65.07, QED 0.82
Compound (SMILES): CC(C)NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2ccccc2)n1
InChIKey: JCHVCWKYPQGXLM-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocyte calpain 1 using Suc-Leu-Tyr-AMC as substrate by fluorescence assay
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 481.56, ALogP 3.37, HBA 6, HBD 2, PSA 105.98, QED 0.36
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)NCc2ccccc2)cc1)c1cc(Cl)ccc1O
InChIKey: ZTWOOJPMZWHHHZ-UHFFFAOYSA-N
Target: Tubulin beta-5 chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07437
Assay: Inhibition of tubulin beta polymerization in human Caco2 cells after 48 hrs by ELISA
Measurement: IC50 = 6440 nM (pChEMBL 5.190000057220459)
Descriptors: MW 430.91, ALogP 3.45, HBA 4, HBD 3, PSA 95.5, QED 0.53
Compound (SMILES): CC(C)(C)c1ccc(OC[C@@H]2Cn3ccc(=O)nc3O2)cc1
InChIKey: GMUXAWMMLAEBKV-AWEZNQCLSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Positive allosteric modulation of recombinant rat Gi-coupled mGluR2 expressed in HEK293 Flp-in-T-REx cells with Galpha16 assessed as increase in glutamate-induced forskolin-mediated cAMP accumulation after 5 mins by fluorescence analysis
Measurement: EC50 = 314 nM (pChEMBL 6.5)
Descriptors: MW 300.36, ALogP 2.38, HBA 5, HBD 0, PSA 53.35, QED 0.87
Compound (SMILES): COCCOC(=O)N1CCN(c2ccc(CO[C@H]3CO[C@](Cn4ccnc4)(c4ccccc4Cl)OC3)cc2)CC1
InChIKey: QLQSYHKNFMQCAE-UAHYGDRYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of recombinant CYP11 (unknown origin) expressed in human AD293 cells assessed as reduction in cortisol level preincubated for 60 mins followed by 11-deoxy cortisol substrate addition and measured after 12 hrs by LC-MS method
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 571.07, ALogP 3.93, HBA 9, HBD 0, PSA 87.52, QED 0.34
Compound (SMILES): CCOCCN[C@H]1CC[C@H](Nc2cc(-c3csc(NCC4CCOCC4)n3)c(Cl)cn2)CC1
InChIKey: KGVNGRFTDVOMFD-WGSAOQKQSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK9/Cyclin K (unknown origin) using PDKtide as substrate incubated at 37 degreeC for 1 hr followed by incubation at room temperature for 5 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 494.11, ALogP 5.05, HBA 8, HBD 3, PSA 80.33, QED 0.38
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCCCCNC(=O)[C@H](CCCNC(=N)N)NC(=O)C[Se]c1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: QERWNQNUXMBYON-HECCNADXSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity to CCKB receptor (unknown origin) expressed in HEK cells after 4 hrs by RP-LC-ICPMS analysis
Measurement: Kd = 29.3 nM (pChEMBL 7.53000020980835)
Descriptors: MW 1063.15
Compound (SMILES): CC(C)c1ccccc1-c1cccc(COc2ccc(C#CC(=O)O)cc2)c1
InChIKey: IPHVVECWIKNKEI-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at recombinant human GPR40 expressed in HEK293 cells assessed as increase in intracellular calcium flux measured for 120 secs by calcium-5 dye based assay
Measurement: EC50 = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 370.45, ALogP 5.49, HBA 2, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): CCNC(=O)n1nc(C)c(-c2ccc(Cl)c(Cl)c2)c1N
InChIKey: FAIWIZRVRJFASV-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant human full-length N-terminal GST-fused/His6-tagged IKKbeta (M1 to S756 residues) expressed in Sf9 insect cells using ERLLDDRHDSGLDSMKDEE peptide as substrate measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 313.19, ALogP 3.33, HBA 4, HBD 2, PSA 72.94, QED 0.89
Compound (SMILES): CC(C)(C)Oc1ccc(Cc2[nH]c(-c3ccco3)c3c(=O)c4ccccc4oc23)cc1
InChIKey: IXAVWAAZKANJNV-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 413.47, ALogP 6.3, HBA 4, HBD 1, PSA 68.37, QED 0.38
Compound (SMILES): Cc1ccc(-c2ccccc2N2CCN(CCc3c[nH]c4ccc(F)cc34)CC2)cc1
InChIKey: XMJDOWSHMTYRGN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]serotonin reuptake in rat brain synaptosomes SERT after 15 mins by TopCount scintillation counting method
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 413.54, ALogP 5.65, HBA 2, HBD 1, PSA 22.27, QED 0.46
Compound (SMILES): N#Cc1ccc2c(Nc3cccc(C(F)(F)F)c3)c(N)oc2c1
InChIKey: SEPVWVBSHYIQPL-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 317.27, ALogP 4.65, HBA 4, HBD 2, PSA 74.98, QED 0.72
Compound (SMILES): Cn1cnc(-c2cc(C(=O)O)ccn2)c1-c1ccc(N2CCCC2)cc1
InChIKey: RYHMPYHFLUZIAQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 348.41, ALogP 3.45, HBA 5, HBD 1, PSA 71.25, QED 0.78
Compound (SMILES): Nc1nc2oc3ccc(C4CC4)cc3c(=O)c2cc1C(=O)O
InChIKey: SSVYLOXDVCDZMZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of human TBK1 (1 to 657 residues) expressed in Baculovirus infected SF9 insect cells using myelin basic protein as substrate in presence of [gamma-33P]-ATP by radiometric kinase assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 296.28, ALogP 2.5, HBA 5, HBD 2, PSA 106.42, QED 0.7
Compound (SMILES): O=c1cc(NC2CCN(S(=O)(=O)C(F)(F)F)CC2)c2cc(Cc3ccc(Cl)cc3)ccc2[nH]1
InChIKey: UVPIHKCQPPKGHH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 499.94, ALogP 4.5, HBA 4, HBD 2, PSA 82.27, QED 0.54
Compound (SMILES): CCCc1nc2c(C)cccc2n1Cc1ccc2c(c1)COc1ccccc1/C2=C(\C)c1noc(=O)[nH]1
InChIKey: KWALRLFFHWLMRU-ZXVVBBHZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of GAL4-fused human PPARgamma transfected in HEK293BENA cells after 24 hrs by steady glo-luciferase reporter gene assay
Measurement: EC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 492.58, ALogP 5.89, HBA 6, HBD 1, PSA 85.94, QED 0.33
Compound (SMILES): O=C(O)Cc1ccc2oc(N3CCC(NC(=O)NC4CCN(c5nc6cc(CC(=O)O)ccc6o5)CC4)CC3)nc2c1
InChIKey: KCZIILGIHANAOA-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of recombinant HPSE (unknown origin) using fondaparinux as substrate incubated for 3 hrs in absence of light by WST1 assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 576.61, ALogP 3.16, HBA 9, HBD 4, PSA 174.27, QED 0.24
Compound (SMILES): COc1ccc(COc2ccc(C(c3oc(C)cc(=O)c3O)c3oc(C)cc(=O)c3O)cc2)cc1
InChIKey: IRETWYAUKXXMAV-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged recombinant human IDH1 R132H mutant expressed in Escherichia coli Rosetta (DE3) preincubated for 30 mins followed by NADPH/alpha-KG addition and measured after 1 hr
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 476.48, ALogP 4.39, HBA 8, HBD 2, PSA 119.34, QED 0.4
Compound (SMILES): CCNC(=O)Nc1ncnc2c1cnn2CCN1CCCCCC1
InChIKey: QPWULMLVCLWSJD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma 1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting method
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 331.42, ALogP 1.84, HBA 6, HBD 2, PSA 87.97, QED 0.87
Compound (SMILES): CCCCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OCC(=O)NCc3ccc(Cl)cc3)cc2)n(CCCC)c1=O
InChIKey: LOBJSTKTEZNQLX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membranes
Measurement: Ki = 593 nM (pChEMBL 6.230000019073486)
Descriptors: MW 621.18, ALogP 4.76, HBA 9, HBD 1, PSA 103.39, QED 0.22
Compound (SMILES): CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](OC(=O)NCCCOCCCc2ccc(O)c(O)c2)[C@@H](C(=O)O)C[C@H]1NC(=N)N
InChIKey: YCOYDERPJMECEH-CSHMYSCJSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/Wilson-Smith/1933 H1N1) (Influenza A virus(strain A/WS/1933 H1N1))
UniProt: P03470
Assay: Inhibition of Influenza A virus (A/WSN/1933(H1N1)) neuraminidase pre-incubated for 10 mins before 4-MUNANA substrate addition by fluorometry
Measurement: IC50 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 579.7, ALogP 2.05, HBA 8, HBD 8, PSA 216.32, QED 0.06
Compound (SMILES): O=C1c2ccccc2C(=O)c2sc(-c3ccccn3)nc21
InChIKey: MZILMHPXACEFDJ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 using D-Trp as substrate
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 292.32, ALogP 2.98, HBA 5, HBD 0, PSA 59.92, QED 0.54
Compound (SMILES): O=S(=O)(N(Cc1ccco1)CC(O)Cn1c2ccccc2c2ccccc21)C(F)(F)F
InChIKey: PWWAGGVXKMMQGN-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: High-Throughput Circadian Assay: Per2 Assay for Evaluating the Potency of Test Compounds.
Measurement: EC50 = 413 nM (pChEMBL 6.380000114440918)
Descriptors: MW 452.45, ALogP 4.1, HBA 5, HBD 1, PSA 75.68, QED 0.46
Compound (SMILES): Cc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(C)CC(=O)N23)s1
InChIKey: LFVBPBWMEWDRAV-DNVCBOLYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of full length recombinant human N-terminal GST-tagged PDE5A1 expressed in baculovirus infected sf9 cells using FAM-cyclic-3',5-GMP as substrate after 1 hr by fluorescence polarization assay
Measurement: IC50 = 8.68 nM (pChEMBL 8.0600004196167)
Descriptors: MW 365.46, ALogP 2.85, HBA 3, HBD 1, PSA 56.41, QED 0.72
Compound (SMILES): COc1c(/C=C/C(=O)NC2CC2)c(NS(=O)(=O)c2cccs2)cc2c1OCO2
InChIKey: XYWWXFDZBMSDJJ-VOTSOKGWSA-N
Target: Connector enhancer of kinase suppressor of ras 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969H4
Assay: Binding affinity to N-terminal GST-tagged CNK PHD (unknown origin) by SPR assay
Measurement: Kd < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 422.48, ALogP 2.58, HBA 7, HBD 2, PSA 102.96, QED 0.67
Compound (SMILES): Cn1c(=O)n(Cc2cnc[nH]2)c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc21
InChIKey: YXPICKMFLQULDH-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: Inhibition of human full length PARG using Bt-NAD ribosylated PARP1 substrate after 10 mins by TR-FRET assay
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 389.44, ALogP 0.3, HBA 7, HBD 2, PSA 118.85, QED 0.65
Compound (SMILES): O=C(CCCCCCOc1ccc(-n2[se]c3ccccc3c2=O)cc1)NO
InChIKey: CLTBLDFSXJITHI-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using fluorogenic HDAC substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by fluorescence analysis
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 433.37
Compound (SMILES): COc1ccc(S(=O)(=O)N2C(=O)C(c3ccccc3OC)(N3CCN(c4ccncc4)CC3)c3cc(C#N)ccc32)c(OC)c1
InChIKey: XXMNFEIOOOPXGX-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human vasopressin V1b receptor expressed in CHO cell membranes after 60 mins by TopCount microplate scintillation counting method
Measurement: Ki = 58.5 nM (pChEMBL 7.230000019073486)
Descriptors: MW 625.71, ALogP 3.78, HBA 10, HBD 0, PSA 125.3, QED 0.29
Compound (SMILES): CN1C(=N)N[C@@]2(c3cc(-c4cccc(C#N)c4)cs3)CN(c3ncc(F)c(N4CCOCC4)n3)C[C@H]2C1=O
InChIKey: QLHYRAZSZFRLNH-SIBVEZHUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate preincubated for 30 mins followed by substrate/NADPH addition measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 532.61, ALogP 2.38, HBA 9, HBD 2, PSA 121.47, QED 0.53
Compound (SMILES): C/C=C/CN(C)Cc1ccc2c(c1)OCCO2.Cl
InChIKey: CSADCYOOEVHRIR-BJILWQEISA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric method-based pigment inhibition assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 233.31, ALogP 2.47, HBA 3, HBD 0, PSA 21.7, QED 0.75
Compound (SMILES): CN(c1ccc2nc(-c3ccc(Cl)cc3Cl)c(CN3CCN(C(=O)CO)CC3)n2c1)S(C)(=O)=O
InChIKey: JIEQXDSYOVDKRX-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 526.45, ALogP 2.34, HBA 7, HBD 1, PSA 98.46, QED 0.53
Compound (SMILES): Clc1ccc(-c2nc3cnc(C4CC4)cn3c2CN2CCn3ncnc3C2)c(Cl)c1
InChIKey: ZPISDPCQQHULSG-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 440.34, ALogP 4.19, HBA 7, HBD 0, PSA 64.14, QED 0.48
Compound (SMILES): CCOc1cc(CN2CCC(C3CCN(S(=O)(=O)c4ccccc4)CC3)CC2)cc(OCC)c1-c1ccc(F)cc1
InChIKey: LLMDFLGIOTWWTF-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of (3-125I-Tyr11)-SRIF-28 from human SSTR5 expressed in CHO-K1 cell membranes by filtration binding assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 580.77, ALogP 6.6, HBA 5, HBD 0, PSA 59.08, QED 0.27
Compound (SMILES): CN(c1ccc2nc(-c3ccc(Cl)cc3)c(CN3CCN(C(=O)c4ccnnc4)CC3)n2c1)S(C)(=O)=O
InChIKey: QWBFJXSZSFCANR-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 540.05, ALogP 2.8, HBA 8, HBD 0, PSA 104.01, QED 0.37
Compound (SMILES): COC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: XZBJACSADMRYGX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate incubated for 20 mins followed by substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 543.65, ALogP 5.26, HBA 9, HBD 2, PSA 115.33, QED 0.22
Compound (SMILES): Cc1cncc(-c2ncnc3c2cnn3CCN2CCCCC2)c1
InChIKey: BHJIKILRNQRQRR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from recombinant human sigma1 receptor expressed in HEK293 cell membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 322.42, ALogP 2.68, HBA 6, HBD 0, PSA 59.73, QED 0.74
Compound (SMILES): FC(F)(F)Sc1ccc(CNCc2ccc(SC(F)(F)F)cc2)cc1
InChIKey: NRRCKCHDXWGUIH-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase zeta (SINGLE PROTEIN), Homo sapiens
UniProt: P23471
Assay: Inhibition of human recombinant PTPRZ1 using pNPP as substrate by fluorescence spectrometric analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 397.41, ALogP 6.2, HBA 3, HBD 1, PSA 12.03, QED 0.46
Compound (SMILES): CC(C)N1CCC(N[C@H]2CC[C@H](c3cccc(-c4cc5cc(F)ccc5[nH]4)c3)CC2)CC1
InChIKey: PILBHAWLGPGBMJ-WBANQOEISA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of recombinant full length human p97 (1 to 806 residues) expressed in Escherichia coli Rosetta 2 (DE3) using 100 uM ATP as substrate after 90 mins by luminescence assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 433.62, ALogP 6.46, HBA 2, HBD 2, PSA 31.06, QED 0.48
Compound (SMILES): CSc1ncc2c(n1)CCc1cnc(Nc3ccc(C(=O)NC4CCCC4)cc3)nc1-2
InChIKey: CLMIPMVSCOCVQT-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of full-length human CDK2/N-terminal GST-tagged Cyclin A2 (1 to 432 residues) expressed in Baculovirus expression system using FAM-P8/P18 as substrate measured after 40 mins
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 432.55, ALogP 4.17, HBA 7, HBD 2, PSA 92.69, QED 0.46
Compound (SMILES): Nc1oc2c(Cc3ccccc3)nccc2c1Nc1ccc(F)c(Cl)c1
InChIKey: WFQIMNPUUBSPHB-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 367.81, ALogP 5.54, HBA 4, HBD 2, PSA 64.08, QED 0.5
Compound (SMILES): CC1CCCC(N(CC(O)Cn2c3ccccc3c3ccccc32)S(C)(=O)=O)C1
InChIKey: YLFKDWKDFAXSHQ-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: High-Throughput Circadian Assay: Per2 Assay for Evaluating the Potency of Test Compounds.
Measurement: EC50 = 813 nM (pChEMBL 6.090000152587891)
Descriptors: MW 414.57, ALogP 4, HBA 4, HBD 1, PSA 62.54, QED 0.66
Compound (SMILES): Cc1cc(-c2ccc3c(c2)CCC3N2CCC(N(C)C(=O)N[C@@H](CC3CC3)c3ccc(-c4cnccn4)c(Cl)c3Cl)CC2)ncn1
InChIKey: LKNUYMITVFWBDH-MOJIJOCKSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at recombinant human GHSR1a expressed in HEK293 cells assessed as inhibition of ghrelin-induced intracellular calcium release incubated for 20 secs and measured after 2 mins by FLIPR assay
Measurement: IC50 = 4540 nM (pChEMBL 5.340000152587891)
Descriptors: MW 656.66, ALogP 7.85, HBA 6, HBD 1, PSA 87.14, QED 0.21
Compound (SMILES): c1cc(-c2nn[nH]n2)ccc1-c1ccc(-c2nnn[nH]2)cc1
InChIKey: KSMAAKRGCQTKFH-UHFFFAOYSA-N
Target: Alcohol dehydrogenase class-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11766
Assay: Inhibition of human GSNOR assessed as reduction in NADH consumption after 3 mins by spectrophotometric analysis
Measurement: IC50 = 3279 nM (pChEMBL 5.480000019073486)
Descriptors: MW 290.29, ALogP 1.71, HBA 6, HBD 2, PSA 108.92, QED 0.59
Compound (SMILES): C[C@H](Nc1nc(Nc2ccnc(C3(C#N)CC3)c2)nc(-n2ccc(C(F)(F)F)n2)n1)C(F)(F)F
InChIKey: VXRYLBWUODLCCR-JTQLQIEISA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 300 uM NADP ny fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 483.38, ALogP 4.13, HBA 9, HBD 2, PSA 117.23, QED 0.5
Compound (SMILES): C#Cc1cccc(Nc2c(N)oc3c(-c4ccccc4)nccc23)c1
InChIKey: GHDQQOXKBXHPKU-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 325.37, ALogP 4.8, HBA 4, HBD 2, PSA 64.08, QED 0.53
Compound (SMILES): O=C(NCCOCCOCCOCCNS(=O)(=O)c1ccc(OC2c3ccccc3CC2N2CCCCC2)cc1)[C@@H](O)[C@H](O)C(=O)NCCOCCOCCOCCNS(=O)(=O)c1ccc(OC2c3ccccc3CC2N2CCCCC2)cc1
InChIKey: WFCIOKLLKKTMHA-RIBKRICXSA-N
Target: Sodium/hydrogen exchanger 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26433
Assay: Inhibition of rat NHE3 expressed in OK cells assessed as reduction in Na+ dependent H+ antiport in presence of NHE1 inhibitor EIPA by BCECF-AM dye based fluorescence assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 1209.49
Compound (SMILES): Nc1sc2ccccc2c1Nc1cccc(C(F)(F)F)c1
InChIKey: GGKQPVRWEPHABR-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 308.33, ALogP 5.25, HBA 3, HBD 2, PSA 38.05, QED 0.68
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]1Cc2c[n+](cn2CCCCCCCCc2ccccc2)CCCCCCNC(=O)[C@H]([C@@H](C)OP(=O)(O)O)NC(=O)[C@H](CO)NC1=O
InChIKey: KPDOBADQSPMGFP-OELJMHDBSA-O
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of 5CF-GPMQTSpTPKNG-NH2 binding to Plk2 C-terminal polo-box domain (unknown origin) preincubated for 30 mins followed by probe addition measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 946.12, ALogP 2.08, HBA 10, HBD 8, PSA 261.61, QED 0.06
Compound (SMILES): COCCN(CC1CCCN(C2Cc3ccccc3C2)C1)C(=O)c1ccc2cccnc2c1O
InChIKey: ZGTNWRUHUJIEBE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 1 min by Ellman's assay
Measurement: IC50 = 265.8 nM (pChEMBL 6.579999923706055)
Descriptors: MW 459.59, ALogP 3.91, HBA 5, HBD 1, PSA 65.9, QED 0.58
Compound (SMILES): O=C(O)c1ccc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)[C@H]2CCCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O
InChIKey: KRRGQOLFPZXUTH-JOCHJYFZSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of STAT3 DNA binding activity in mouse NIH/3T3 nuclear extract preincubated for 30 mins followed by [32P]hSIE addition measured after 30 mins by electrophoretic mobility shift assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 652.64, ALogP 6.22, HBA 5, HBD 2, PSA 115.22, QED 0.17
Compound (SMILES): CC(C)c1cn2c(NS(C)(=O)=O)nnc2cc1OCC12CC3CC(CC(C3)C1)C2
InChIKey: QEMGJELJMDHPFO-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Displacement of [3H]GX-545 from recombinant human NaV1.7 expressed in HEK293 cell membranes coexpressing Nav beta1 subunit after 18 hrs by liquid scintillation counting method
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 418.56, ALogP 3.82, HBA 6, HBD 1, PSA 85.59, QED 0.77
Compound (SMILES): CCN1CCCN(CC(C)(O)Cn2c3ccc(F)cc3c3cc(F)ccc32)S1(=O)=O
InChIKey: YXBYGUQDLVHTCA-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: High-Throughput Circadian Assay: Per2 Assay for Evaluating the Potency of Test Compounds.
Measurement: EC50 = 5286 nM (pChEMBL 5.28000020980835)
Descriptors: MW 437.51, ALogP 3.1, HBA 4, HBD 1, PSA 65.78, QED 0.67
Compound (SMILES): COc1ccc(S(N)(=O)=O)cc1C(=O)Nc1cccc(-c2nncn2C(C)C)n1
InChIKey: SWXPUZFQTICUQC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of recombinant full length human ASK1 expressed in HEK293/AP1-Luc cells assessed as reduction in p38 phosphorylation after 18 hrs by HTRF assay
Measurement: IC50 = 736 nM (pChEMBL 6.130000114440918)
Descriptors: MW 416.46, ALogP 1.83, HBA 8, HBD 2, PSA 142.09, QED 0.62
Compound (SMILES): CCOC(=O)Nc1oc2c(C#N)nccc2c1N(C(=O)OCC)c1ccc(F)c(C(F)(F)F)c1
InChIKey: OESRQWCLMMLYGH-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 480.37, ALogP 5.72, HBA 7, HBD 1, PSA 117.69, QED 0.46
Compound (SMILES): CC(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)c(N)c1)C(C)C
InChIKey: DWOCMFAZGROEEY-CNXVDZONSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Inhibition of recombinant human PACE4 using pGlu-Arg-Thr-Lys-Arg-AMC peptide as substrate by spectrofluorometry
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 1042.39
Compound (SMILES): O=c1[nH]cc(-c2ccncc2)cc1NS(=O)(=O)c1ccccc1
InChIKey: IYFYJKQMPGEKRZ-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of full length human Mps1 using fluorescence-labeled H236 peptide as substrate after 60 to 90 mins in presence of ATP by fluorescence assay based Cheng-Prusoff equation analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 327.37, ALogP 2.24, HBA 4, HBD 2, PSA 91.92, QED 0.77
Compound (SMILES): CC(C)(CN1CCCCC1)Oc1ccc(-c2cnc3c(-c4ccc(S(N)(=O)=O)c5ccccc45)cnn3c2)cc1
InChIKey: DAFARWVYCHDMTM-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of ALK2 (unknown origin) using Ulight topo IIa (Thr 1342) peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr by TR-FRET analysis
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 555.7, ALogP 5.51, HBA 7, HBD 1, PSA 102.82, QED 0.28
Compound (SMILES): Clc1cc(-n2ccnc2)cnc1-c1ccc(-c2nnn[nH]2)cc1
InChIKey: BSZAWRUQZWTMAV-UHFFFAOYSA-N
Target: Alcohol dehydrogenase class-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11766
Assay: Inhibition of human GSNOR assessed as reduction in NADH consumption after 3 mins by spectrophotometric analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 323.75, ALogP 2.77, HBA 6, HBD 1, PSA 85.17, QED 0.63
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: BJIRDXKDSXCHPN-FKWFRFQNSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]-[Nle4,d-Phe7]-alpha-MSH from human MC3R expressed in HEK293 cells after 40 mins by gamma counting analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 602.74, ALogP 2.09, HBA 5, HBD 5, PSA 166.49, QED 0.19
Compound (SMILES): O/N=C(\Cc1ccccc1)c1cc(-c2ccc(O)cc2)ccc1O
InChIKey: IKJGXOWMKKGLHD-XUTLUUPISA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant human C-terminal His-tagged MAGL expressed in Escherichia coli using 4-NPA as substrate measured after 30 mins
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 319.36, ALogP 4.19, HBA 4, HBD 3, PSA 73.05, QED 0.38
Compound (SMILES): C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(NC(=O)CN3CCOCC3)cc2)ncc1Cl
InChIKey: BAVPLHGWFQZVQT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged human recombinant EGFR L858R/T790M mutant (695 to end amino acids) expressed in baculovirus infected Sf9 insect cells using Poly (4:1 Glu, Tyr) Peptide substrate by ADP-Glo assay
Measurement: IC50 = 21.7 nM (pChEMBL 7.659999847412109)
Descriptors: MW 507.98, ALogP 4.01, HBA 8, HBD 4, PSA 120.51, QED 0.32
Compound (SMILES): O=C(O)c1ccnc(-c2cn(C3Cc4ccccc4C3)cn2)c1
InChIKey: YEIUTPICFPHMSZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 305.34, ALogP 2.98, HBA 4, HBD 1, PSA 68.01, QED 0.81
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)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]1CNC[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NC(CCCCN)CC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCCC(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: AWZUXQBZPLHBSW-PAODXZOXSA-N
Target: Vasoactive intestinal polypeptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41587
Assay: Agonist activity at human VIPR2 expressed in CHOK1 cells assessed as intracellular cAMP accumulation after 60 mins by PathHunter assay
Measurement: EC50 = 5.579 nM (pChEMBL 8.25)
Descriptors: MW 3624.21
Compound (SMILES): CC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4)cn23)CC1
InChIKey: JZCXAJLQNSYIPE-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 444.97, ALogP 4.99, HBA 4, HBD 0, PSA 40.85, QED 0.45
Compound (SMILES): O=C(N1CC=C[C@@H](O)[C@@H]1COCc1ccccc1)n1cc(-c2ccc(-c3ccccc3)cc2)nn1
InChIKey: MWUCDNHGHRPWFU-RRPNLBNLSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of recombinant human DAGLalpha expressed in HEK293 cells using PNP-butyrate as substrate pretreated for 20 to 30 mins followed by substrate addition measured every 60 secs for 20 mins by colorimetric method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.54, ALogP 4.4, HBA 6, HBD 1, PSA 80.48, QED 0.43
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1cc2cccnc2n(-c2ccccc2)c1=O
InChIKey: WSCIHXKETKCFDO-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMET (unknown origin) using poly(Glu,Tyr) 4:1 substrate after 30 mins by HTFR analysis
Measurement: IC50 = 3.59 nM (pChEMBL 8.449999809265137)
Descriptors: MW 491.48, ALogP 5.45, HBA 6, HBD 2, PSA 101.9, QED 0.33
Compound (SMILES): O=C(COc1ccc(C(=O)/C=C/c2c(F)cccc2F)cc1)Nc1ccc2c(c1)COC2=O
InChIKey: BDIHMOMPFWOHNY-ZHACJKMWSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in MDCK II BCRP cells assessed as effect on pheophorbide A accumulation after 120 mins by flow cytometric analysis
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 449.41, ALogP 4.55, HBA 5, HBD 1, PSA 81.7, QED 0.33
Compound (SMILES): COc1ccc2oc(-c3ccccc3OC)cc(=O)c2c1
InChIKey: PJJFYUAXYSKODT-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR in human LNCAP cells assessed as reduction in DHT-induced transcriptional activation after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 6190 nM (pChEMBL 5.210000038146973)
Descriptors: MW 282.3, ALogP 3.48, HBA 4, HBD 0, PSA 48.67, QED 0.74
Compound (SMILES): CNS(=O)(=O)c1ccc(-c2cnn3cc(-c4ccc(N5[C@H](C)CNC[C@@H]5C)cc4)cnc23)c2ccccc12
InChIKey: UMIZLAZHGLQRAL-BGYRXZFFSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of ALK2 (unknown origin) using Ulight topo IIa (Thr 1342) peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr by TR-FRET analysis
Measurement: IC50 = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 526.67, ALogP 4.31, HBA 7, HBD 2, PSA 91.63, QED 0.35
Compound (SMILES): CC(=O)Nc1ccc2c(OC(=O)[C@H]3[C@@H](c4ccccc4)[C@H](C(=O)O)[C@@H]3c3ccccc3)cccc2c1
InChIKey: BJJLYJAVBYSYDD-LJWNLINESA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Displacement of DAUDA from recombinant human N-terminal His-tagged FABP3 expressed in Escherichia coli BL21(DE3) after 20 mins by fluorescence assay
Measurement: Ki = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 479.53, ALogP 5.6, HBA 4, HBD 2, PSA 92.7, QED 0.28
Compound (SMILES): COCCN[C@H]1CC[C@H](Nc2cc(-c3csc(NCc4ccccc4)n3)c(Cl)cn2)CC1
InChIKey: XYSDSNJAODYESD-WGSAOQKQSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK9/Cyclin K (unknown origin) using PDKtide as substrate incubated at 37 degreeC for 1 hr followed by incubation at room temperature for 5 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 472.06, ALogP 5.43, HBA 7, HBD 3, PSA 71.1, QED 0.34
Compound (SMILES): COc1ccc2ccc3c(c2c1)C(C)(CNC(C)=O)CC3
InChIKey: BCKYGUZOGCRTFP-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cell membranes after 120 mins by filter binding method
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 283.37, ALogP 3.19, HBA 2, HBD 1, PSA 38.33, QED 0.94
Compound (SMILES): O=C(O)CCc1ccc(OCC2COc3cc(Br)ccc3O2)cc1F
InChIKey: ZQZCYRNBPNQKNP-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in human HEK293 cells assessed as increase in intracellular calcium flux after 10 mins by fluorescence assay
Measurement: EC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 411.22, ALogP 3.82, HBA 4, HBD 1, PSA 64.99, QED 0.78
Compound (SMILES): CCCc1n[nH]c2c1C(c1ccc(O)c(O)c1)C(C#N)=C(N)O2
InChIKey: WBVFLMMQRJGKKV-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant human AKR1C3 expressed in Escherichia coli BL21 cells in presence of 9,10-phenanthrenequinone and NADPH by fluorescence assay
Measurement: IC50 = 3960 nM (pChEMBL 5.400000095367432)
Descriptors: MW 312.33, ALogP 1.99, HBA 6, HBD 4, PSA 128.18, QED 0.64
Compound (SMILES): O=S(=O)(Nc1nccs1)c1ccc(-c2nnc(Cc3ccc(Cl)c(Cl)c3)[nH]2)cc1
InChIKey: WCWIHBIHBRKJNH-UHFFFAOYSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of human NaV1.3 expressed in HEK cells by electrophysiological method
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 466.38, ALogP 4.63, HBA 6, HBD 2, PSA 100.63, QED 0.43
Compound (SMILES): CS(=O)(=O)Nc1ccc2nc(-c3ccc(Cl)cc3Cl)c(CN3CCNC(=O)C3)n2c1
InChIKey: UXTBPBDZMKZMRP-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 468.37, ALogP 2.61, HBA 6, HBD 2, PSA 95.81, QED 0.6
Compound (SMILES): O=C(c1ccncc1)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4c(F)cccc4F)cn23)CC1
InChIKey: PYAMVZQWCPAYRW-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 544.01, ALogP 5.95, HBA 5, HBD 0, PSA 53.74, QED 0.27
Compound (SMILES): CCCCCCCCCCC(O)C(=O)O
InChIKey: YDZIJQXINJLRLL-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at N-terminal FLAG-tagged/C-terminal eYFP-fused human GPR84 expressed in CHO cell membranes assessed as induction of [35S]GTPgammaS binding after 1 hr by liquid scintillation counting method
Measurement: EC50 = 12882.5 nM (pChEMBL 4.889999866485596)
Descriptors: MW 216.32, ALogP 2.96, HBA 2, HBD 2, PSA 57.53, QED 0.55
Compound (SMILES): O=C(C1CCC1)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4Cl)cn23)CC1
InChIKey: CVZDFHBWCXRYSW-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 519.48, ALogP 6.42, HBA 4, HBD 0, PSA 40.85, QED 0.31