lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2c(=O)n(-c3ccccc3Cl)c(SCc3ccc(C(=O)Nc4ccccc4N)cc3)nc2c1
InChIKey: NACIRZNEXPMXBY-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant His-tagged HDAC2 (1 to 582 residues) expressed in baculovirus infected insect cells using FLUOR DE LYS Green as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence method
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 543.05, ALogP 6.17, HBA 7, HBD 2, PSA 99.24, QED 0.14
Compound (SMILES): Cc1cc(-c2ccc3nc(Nc4cc([C@@H](C)N5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)ncn1
InChIKey: HGCJKDOLUCMPFE-QGZVFWFLSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of recombinant full length human N-terminal His-tagged TBK1 using biotin-labelled Ahx-GDEDFSSFAEPG peptide as substrate preincubated with enzyme for 15 mins followed by substrate addition and further incubated for 30 mins in presence of 1 mM of ATP by TR-FRET assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 524.55, ALogP 4.62, HBA 7, HBD 2, PSA 102.93, QED 0.38
Compound (SMILES): CCc1cc(Cc2ccc(CC(=O)O)cc2)nc(-c2cccc(Cl)c2)n1
InChIKey: FJDMZQLQQKHVRK-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Kinetic Assay: Assays are performed in 96-well plates in a total volume of 200 μl/well. Compounds are dissolved in dimethylsulfoxide (DMSO) and added to plates in a volume of 10 μl followed by addition of 165 μl of assay mix. Plates are pre-incubated at 25° C. for 15 min and the reactions are initiated by the addition of 25 μl of cAMP followed by thorough mixing. Reaction rates are measured by monitoring the decrease in fluorescence using excitation at 355 nm and emission at 460 nm for a period of 10 min in a fluorescence plate reader. Initial rates (slopes) are determined from linear portions of the progress curves. Final concentrations of assay components are as follows: 50 mM Tris, pH 8, 10 mM MgCl2, 50 mM KCl, 2% DMSO, 5 mM tris(2-carboxyethyl)phosphine (TCEP), 0.4 mM phosphenolpyruvate (PEP), 0.01 mM NADH, 0.04 mM adenosine triphosphate (ATP), 0.004 mM cAMP, 7.5 units myokinase from yeast, 1.6 units pyruvate kinase, 2 units lactate dehydrogenase, and either 0.5 nM human PDE4D7 or 10 nM human PDE4B1. All data are percent normalized relative to controls and are presented as percent inhibition. An inhibitory concentration 50% (IC50) value is calculated by fitting of a sigmoidal dose response curve. Human PDE4D7 contained a mutation of serine 54 to aspartic acid to mimic activation by cAMP-dependent protein kinase A (PKA). Human PDE4B1 contained a corresponding mutation of serine 133 to aspartic acid to also mimic PKA activation.
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 366.85, ALogP 4.58, HBA 3, HBD 1, PSA 63.08, QED 0.69
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)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](Cc1ccc(O)cc1)C(=O)O
InChIKey: SXGODIAHXSERMK-GWRTVUHKSA-N
Target: BTB/POZ domain-containing protein KCTD12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96CX2
Assay: Displacement of TAMRA-AAG-SLQLPILHHAYLPSIGGV from recombinant human 6X His-tagged KCTD12 T1 domain (27 to 131 residues) expressed in Escherichia coli BL21 DE3 cells by fluorescence polarization assay
Measurement: Ki = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 2208.56
Compound (SMILES): O=C(/C=C/c1cccc(OCCCCCN2CCc3ccccc3C2)c1)c1ccccc1O
InChIKey: BZOSPZDADJSUNX-FOCLMDBBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 441.57, ALogP 5.9, HBA 4, HBD 1, PSA 49.77, QED 0.24
Compound (SMILES): O=c1[nH]c(=O)n(-c2ccc(Oc3ccccc3)c(Br)c2)c(=O)n1-c1ccccc1
InChIKey: VAWZYXJJPUWDCH-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Agonist activity at TrkB (unknown origin) in expressed in U2OS cells incubated for 3 hrs and measured after 60 hrs in presence of BDNF by fluorescence complementation assay
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 452.26, ALogP 3.23, HBA 6, HBD 1, PSA 86.09, QED 0.52
Compound (SMILES): COc1cccc(N2CCN(c3nc4c(c(=O)[nH]3)CSCC4)CC2)c1
InChIKey: HKHWXFAGFIXRIT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of recombinant human N-terminal TEV cleavage site-fused/FLAG-poly his-tagged TNKS2 SAM-PARP domain (613 to 1166 residues) expressed in Escherichia coli assessed as reduction in auto-PARylation preincubated for 10 mins followed by biotinylated-NAD+ addition and measured after 45 mins by ELISA
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 358.47, ALogP 1.89, HBA 6, HBD 1, PSA 61.46, QED 0.9
Compound (SMILES): CCn1c(C(O)(c2ccccc2F)c2ccccc2F)nc2ccc(C(=O)NC[C@@H](C)O)cc21
InChIKey: VXLXZBFURAECAA-MRXNPFEDSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of ACSS2 in human HCT116 cells pre-incubated for 2 hrs before [1,2-14C] sodium acetate addition and measured after 3 hrs by [14C]-Acetate uptake assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 465.5, ALogP 3.73, HBA 5, HBD 3, PSA 87.38, QED 0.39
Compound (SMILES): O=C(Nc1ccc2c(c1)C(=O)NS2(=O)=O)c1ccc(F)cc1
InChIKey: MQZJFJAWNZWGRY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 6880 nM (pChEMBL 5.159999847412109)
Descriptors: MW 320.3, ALogP 1.51, HBA 4, HBD 2, PSA 92.34, QED 0.88
Compound (SMILES): Fc1ccccc1N1CCN(Cc2csc(-c3ccc4c(c3)OCO4)n2)CC1
InChIKey: CIXGFQNLXZKQAX-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human A2780/ADR cells preincubated for 30 mins followed by calcein AM addition and measured at 60 secs time interval by fluorescence assay
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 397.48, ALogP 4, HBA 6, HBD 0, PSA 37.83, QED 0.67
Compound (SMILES): Cl.c1ccc(CCCCN2CCCc3[nH]c4ccccc4c3C2)cc1
InChIKey: LZSQOYVTOYGVCC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Mixed type inhibition of equine serum BChE assessed as Ki using butyrylthiocholine as substrate preincubated for 20 mins followed by substrate addition and measured upto 5 mins by Ellman's method based Lineweaver-Burk plot analysis
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 318.46, ALogP 4.94, HBA 1, HBD 1, PSA 19.03, QED 0.66
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccncc1F
InChIKey: JRUPWWCGTBJDNY-HJUABUFYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]-diprenorphine from mouse KOR expressed in CHO cell membranes by competitive radioligand binding assay
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 465.53, ALogP 2.29, HBA 6, HBD 3, PSA 94.92, QED 0.64
Compound (SMILES): CNc1ncnc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@@H](CO)C1(F)F
InChIKey: XZQKGWNGMYPRGL-YYNOVJQHSA-N
Target: NS5 (SINGLE PROTEIN), Zika virus
UniProt: A0A143MHK7
Assay: Inhibition of RNA-dependent RNA polymerase in ZIKV SL0612 infected in African green monkey Vero cells assessed as reduction in virus-induced cytopathic effect measured after 96 hrs post-infection by MTS assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 315.28, ALogP -0.61, HBA 8, HBD 4, PSA 116.32, QED 0.6
Compound (SMILES): O=C(Nc1ccc(-c2ccn3c(CC4CC4)nnc3c2C(F)(F)F)cc1)c1ccc(S(=O)(=O)F)cc1
InChIKey: UFKBEUSIUABBTC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Displacement of [3H]JNJ-46281222 from human mGlu2 receptor expressed in CHOK1 cell membranes preincubated for 3 hrs followed by [3H]JNJ-46281222 addition and measured after 1 hr by microbeta scintillation counting method
Measurement: Ki = 6.166 nM (pChEMBL 8.210000038146973)
Descriptors: MW 518.49, ALogP 5.28, HBA 6, HBD 1, PSA 93.43, QED 0.28
Compound (SMILES): CCCC(CCC)(c1ccc(O)c(C)c1)c1ccc(OCC(=O)OCC)c(C)c1
InChIKey: QWIULWGNMUBABR-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at FLAG-tagged ERalpha (unknown origin) expressed in HEK293 cells assessed as reduction in E2-induced ER-alpha-mediated transcriptional activity by luciferase reporter gene assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 398.54, ALogP 5.84, HBA 4, HBD 1, PSA 55.76, QED 0.51
Compound (SMILES): O=C(O)c1ccc(-c2cn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccnc23)c(F)c1
InChIKey: YBCWSDRHOXWFLU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Allosteric inhibition of yeast GAL4 DNA domain-fused RORgammat LBD (97 to 518 residues) (unknown origin) expressed in HEK293T cells after 20 to 22 hrs by steady-glo luciferase assay
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 462.79, ALogP 5.9, HBA 4, HBD 1, PSA 72.19, QED 0.38
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: FICXFWNJOAALAY-KIJFRTIESA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human calcitonin receptor expressed in BHK570 cells assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.023 nM (pChEMBL 10.640000343322754)
Descriptors: MW 3772.23
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: GUGRJKUKAAIFNS-ITQSQEEJSA-N
Target: Dickkopf-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94907
Assay: Inhibition of biotin-labeled human recombinant DKK1 assessed as reduction in DKK1 interaction with LRP-6/Fc incubated overnight by chemiluminescence based Alpha-screen assay
Measurement: IC50 <= 1 nM (pChEMBL 9)
Descriptors: MW 4341.83
Compound (SMILES): COc1ccc(C(=O)NC(=S)Nc2cccc(S(N)(=O)=O)c2)cc1
InChIKey: REPQVNAFYHZJQZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human erythrocyte carbonic anhydrase-1 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: IC50 = 664.71 nM (pChEMBL 6.179999828338623)
Descriptors: MW 365.44, ALogP 1.47, HBA 5, HBD 3, PSA 110.52, QED 0.71
Compound (SMILES): CN1CCC[C@H]1COc1cc(COc2cccc(F)c2)on1.Cl
InChIKey: LDEVYGJVLFJIRK-ZOWNYOTGSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from rat brain sigma2 receptor by PDSP assay
Measurement: Ki = 687 nM (pChEMBL 6.159999847412109)
Descriptors: MW 306.34, ALogP 2.87, HBA 5, HBD 0, PSA 47.73, QED 0.82
Compound (SMILES): Cc1cn(C23CCC(Nc4nc5n(n4)CCCC[C@H]5c4cc(F)cc(Cl)c4)(CC2)CC3)cn1
InChIKey: BWQUDPIJOVHQMI-ANYOXOOPSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Cellular gamma-Secretase Assay: Human neuroglioma H4 cells overexpressing human APP695 with the Swedish double mutation (K595N/M596L) were plated at 30,000 cells/well/100 μl in 96-well plates in IMDM media containing 10% FCS, 0.2 mg/l Hygromycin B and incubated at 37° C., 5% CO2.3-4 hr post plating, compounds are a diluted in media and 50 μl is added as 1.5-fold concentrate to achieve the final concentration. Compound incubation is performed for 24 hr. Final doses typically range from 4 μM down to 0.001 μM in half-log steps resulting in a eight point dose response curve.Appropriate controls using vehicle only and reference compound were applied to this assay. The final concentration of Me2SO was 0.4%.After incubation at 37° C., 5% CO2, the supernatant was subjected to quantification of secreted Aβ42 by the means of an AlphaLisa assay kit (Human Amyloid beta 1-42 Kit: Cat #AL203C, Perkin Elmer). 20 μl of the cell culture supernatant was transferred to an assay plate. Then 10 μl of a mixture of the AlphaLisa coupled capture antibody and the biotinylated detection antibody was added and incubated for 3 hours at room temperature while softly shaking the assay plate. After a further addition of 20 μl of the Donor beads the assay plate was incubated for 30 min at room temperature and constant shaking without exposure to direct light. The assay plate was then read on a Paradigm AlphaLisa Reader using the build-in program with excitation at 680 nm and emission at 570 nm.The measured signals were then used to calculate IC50 values for inhibition of Aβ42 secretion by nonlinear regression fit analysis using XLfit 5.3 software (IDBS).
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 469.01, ALogP 5.81, HBA 6, HBD 1, PSA 60.56, QED 0.52
Compound (SMILES): COC(=O)[C@]12CCCC(C)(C)[C@@H]1CC(OC)c1cc(C(C)C)c(O)c(O)c12
InChIKey: CBMYMGVEDZJJKH-MWVIVRMESA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human N-terminal TEV protease cleavage site-fused-His6-tagged GGPPS expressed in Escherichia coli BL21 (DE3) using FPP and [14C] IPP as substrate preincubated for 15 mins with FPP followed by [14C] IPP addition and further incubated for 20 mins by scintillation counting method
Measurement: IC50 = 35400 nM (pChEMBL 4.449999809265137)
Descriptors: MW 376.49, ALogP 4.55, HBA 5, HBD 2, PSA 75.99, QED 0.6
Compound (SMILES): Cc1c(CCN2CCOCC2)c2cc(Cl)ccc2n1C(=O)c1cccc(Cl)c1Cl
InChIKey: YEUGKHQUPPQQFY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells coexpressing Galpha16 assessed as reduction in forsklin-induced cAMP production incubated for 30 mins by cAMP Hunter assay based fluorometric analysis
Measurement: EC50 = 116.6 nM (pChEMBL 6.929999828338623)
Descriptors: MW 451.78, ALogP 5.47, HBA 4, HBD 0, PSA 34.47, QED 0.53
Compound (SMILES): C#CCCCCNC(=O)NC(=N)NCCC[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: OZYZSHXWPNLHAM-KACGYERISA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [3H]UR-MK300 from human NTS1R expressed in human HT-29 cells incubated for 2 hrs by scintillation counting method
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 940.16, ALogP 0.04, HBA 11, HBD 14, PSA 359.17, QED 0.03
Compound (SMILES): O=c1cc(-c2ccc([N+](=O)[O-])cc2)[nH]c2c(-c3ccc(Cl)cc3)c(C(F)(F)F)nn12
InChIKey: PSLWUCZXKZIBKK-UHFFFAOYSA-N
Target: PH and SEC7 domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: A5PKW4
Assay: Inhibition of N-terminal His-tagged and N-terminal alpha-helix lacking Arf6 (14 to 175 residues) (unknown origin) expressed in Escherichia coli using 200 nM Arf6 in presence of ARNO (50 to 255 residues) incubated for 1 hr by fluorometric high throughput assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 434.76, ALogP 4.94, HBA 5, HBD 1, PSA 93.3, QED 0.36
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)CCCCCCCCCCCCCCCCC(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: ZBMVZLCIMNZWQD-WFYQZXEFSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human calcitonin receptor expressed in BHK570 cells assessed as increase in intracellular cAMP concentration incubated for 3 hrs in presence of 10% FBS by CRE luciferase reporter gene assay
Measurement: EC50 = 0.019 nM (pChEMBL 10.720000267028809)
Descriptors: MW 3648.13
Compound (SMILES): CN1CCC(NS(=O)(=O)c2ccccc2Nc2cc(-c3ccc4ccn(C)c4c3)c3nccnc3c2)C1
InChIKey: PYBXVDRACKYNFQ-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3 in human HCT116 cell lysates assessed as reduction in glycolytic-flux induced fructose-2,6-bisphosphate formation using fructose-6-phosphate as substrate treated with cells prior to glucose stimulation followed by PFK1 and substrate addition and measured at 0.5 mins interval for 45 mins
Measurement: IC50 = 3160 nM (pChEMBL 5.5)
Descriptors: MW 512.64, ALogP 4.51, HBA 7, HBD 2, PSA 92.15, QED 0.35
Compound (SMILES): O=c1ccn([C@H]2[C@H](O)[C@H](O)[C@@H](CO)[C@@H]2F)c(=O)[nH]1
InChIKey: OMOMTUPBMGJBRC-CZDFEVGMSA-N
Target: NS5 (SINGLE PROTEIN), Zika virus
UniProt: A0A143MHK7
Assay: Inhibition of RNA-dependent RNA polymerase in ZIKV SL0612 infected in African green monkey Vero cells assessed as reduction in virus-induced cytopathic effect measured after 96 hrs post-infection by MTS assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 260.22, ALogP -2.24, HBA 6, HBD 4, PSA 115.55, QED 0.48
Compound (SMILES): Cc1ccc(C(=O)N(CCC(=O)NCc2ccccc2)Cc2ccc(C(=O)NO)cc2)cc1
InChIKey: CEZZBTZHHJMOSG-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length N-terminal GST-tagged human HDAC6 expressed in baculovirus infected Sf9 cells using Z-Lys(Ac)-AMC as substrate incubated for 90 mins followed by trypsin addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 445.52, ALogP 3.46, HBA 4, HBD 3, PSA 98.74, QED 0.35
Compound (SMILES): Nc1nccc(N2CC(N3CCCC3)C2)n1.O=C(O)/C=C/C(=O)O
InChIKey: WRBOQUAJZDAMRY-WLHGVMLRSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human H3R expressed on HEK293T cells assessed as inhibition of forskolin-induced CRE-driven luciferase activity co-incubated with forskolin for 6 hrs and measured after 30 mins by CRE-luciferase reporter gene assay
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 219.29, ALogP 0.34, HBA 5, HBD 1, PSA 58.28, QED 0.78
Compound (SMILES): COC(=O)c1ccc(Cn2cc(-c3ccc(C)c(C(=O)NCCN4CCOCC4)c3)nn2)cc1
InChIKey: KYNMVHITTTVCKK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 6 mins followed by addition of acetylthiocholine iodide by Ellman's method
Measurement: IC50 = 38370 nM (pChEMBL 4.420000076293945)
Descriptors: MW 463.54, ALogP 2.15, HBA 8, HBD 1, PSA 98.58, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc2nc(C(O)(c3ccccc3F)c3ccccc3F)n(CCO)c2c1
InChIKey: FATXCIJIEXCKEM-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of ACSS2 in human HCT116 cells pre-incubated for 2 hrs before [1,2-14C] sodium acetate addition and measured after 3 hrs by [14C]-Acetate uptake assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 459.47, ALogP 2.24, HBA 6, HBD 3, PSA 118.44, QED 0.41
Compound (SMILES): C[C@H]1O[C@]2(OCc3cc(Cl)c(Cc4ccc(C=O)s4)cc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: BHTLHZMGGQDGNV-UVICMKTJSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human full length SGLT1 expressed in NIH3T3 cells measured after 1 hr in presence of [14C]-methyl-alpha -D-glucopyranoside by scintillation counter method
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 410.88, ALogP 1.99, HBA 7, HBD 3, PSA 96.22, QED 0.67
Compound (SMILES): Cc1cccc(C#CC=C2CCN(C(=O)OCCc3ccccc3)CC2)n1
InChIKey: SBRRGTBDKMGSKA-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 using 3-[2-(N,N-diethylamino)ethyl]-7-methoxy-4-methylcoumarin as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 360.46, ALogP 4.14, HBA 3, HBD 0, PSA 42.43, QED 0.77
Compound (SMILES): CC[C@H](Nc1ncnc2[nH]cnc12)c1nc(CCCCCC(=O)NO)c2ccccc2n1
InChIKey: XQCPGFJFDSSKBD-HNNXBMFYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human GST-tagged HDAC2 (1 to 488 residues) expressed in baculovirus infected sf21 cells using fluorogenic peptide p53 residues 379-382 (RHKK(Ac)AMC) as substrate measured after 1 to 2 hrs by fluorescence assay
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 434.5, ALogP 3.47, HBA 8, HBD 4, PSA 141.6, QED 0.17
Compound (SMILES): C#CCOc1ccc(/C=N/Cc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: LTCYQYLWFZWWFW-XDHOZWIPSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 10 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 230.5 nM (pChEMBL 6.639999866485596)
Descriptors: MW 328.39, ALogP 1.97, HBA 4, HBD 1, PSA 81.75, QED 0.65
Compound (SMILES): COc1cccc(NC(=O)N2CCCc3cc(Nc4ncnc5cc(OC)c(OC)cc45)ccc32)c1
InChIKey: FYLZILJOKOVUAW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 (unknown origin)
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 485.54, ALogP 5.38, HBA 7, HBD 2, PSA 97.84, QED 0.38
Compound (SMILES): O=C(c1cnn(-c2nc3c(c(=O)[nH]2)CCC3)c1)N1CCC(c2c[nH]c3ccccc23)CC1
InChIKey: ZMXWFHLIBRLUAK-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 428.5, ALogP 2.95, HBA 5, HBD 2, PSA 99.67, QED 0.52
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc2cn(C(C)C)nc2c1
InChIKey: NQFZYDJFQTYCQO-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of NOTUM in human HEK293S cells harbouring TCF/LEF luciferase reporter gene assessed as activation wnt signalling pathway incubated for 10 mins followed by wnt-3A addition further incubated for 1 hr by steady-glo luciferase assay
Measurement: EC50 = 934 nM (pChEMBL 6.03000020980835)
Descriptors: MW 323.4, ALogP 3.94, HBA 4, HBD 1, PSA 56.15, QED 0.77
Compound (SMILES): CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCN(C(C)C)CC3)nc2)cc2c1cnn2C(C)(C)C
InChIKey: NXPGSQBHPODEJC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92800
Assay: Inhibition of EZH1 histone methyltransferase activity of EZH1/EED/SUZ12/RBBP4/AEBP2 protein complex (unknown origin) using histone H3 peptide as substrate (21 to 44 residues) in presence of [3H]-S-adenosylmethionine after 2 hrs by scintillation proximity assay
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 583.78, ALogP 5.26, HBA 7, HBD 2, PSA 99.15, QED 0.29
Compound (SMILES): Cn1cc(CNS(=O)(=O)c2ccccc2Nc2cc(-c3ccc4ccn(C)c4c3)c3nccnc3c2)cn1
InChIKey: YVGDGXFXWQBIJR-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3 in human HCT116 cell lysates assessed as reduction in glycolytic-flux induced fructose-2,6-bisphosphate formation using fructose-6-phosphate as substrate treated with cells prior to glucose stimulation followed by PFK1 and substrate addition and measured at 0.5 mins interval for 45 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 523.62, ALogP 4.74, HBA 8, HBD 2, PSA 106.73, QED 0.31
Compound (SMILES): CC(C)(NC(=O)c1nc(-c2nccs2)sc1C1CC1)c1ccc(C(=O)NO)cc1
InChIKey: RPQYFZYWAIJJSH-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant His6/GST-tagged human HDAC3 expressed in baculovirus infected High5 insect cells using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence based assay
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 428.54, ALogP 3.93, HBA 7, HBD 3, PSA 104.21, QED 0.41
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1CCC1CCNCC1
InChIKey: DNBOBYATIPLKDF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of N-terminal GST tagged human recombinant EHMT1 (794 to 1294 residues) expressed in baculovirus infected Sf9 insect cells assessed as reduction in conversion of SAH to AMP using histone H3 as substrate and SAH as cosubstrate incubated for 30 mins by AMP Glo detection assay
Measurement: IC50 = 885 nM (pChEMBL 6.050000190734863)
Descriptors: MW 495.72, ALogP 3.22, HBA 8, HBD 2, PSA 68.79, QED 0.61
Compound (SMILES): Cl.NOC(c1ccccc1)c1ccccc1Cl
InChIKey: MEJURODZYNHRQF-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6ZQW0
Assay: Inhibition of IDO2 (unknown origin) using L-tryptophan as substrate by spectrophotometric method
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 233.7, ALogP 3.32, HBA 2, HBD 1, PSA 35.25, QED 0.83
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](Cc2cccs2)NC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)CCCSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](CCCNC(=N)N)C(=O)NCc2ccccc2)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: QNIXXYYNZBAXSK-GUPRDMPJSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: In Vitro V2 Receptor Assay: Agonist activity of compounds on the human V2 receptor (h V2R) was determined in a transcriptional reporter gene assay by transiently transfecting an h V2 receptor expression DNA into HEK-293 (human embryonic kidney 293 cell line) cells in concert with a reporter DNA containing intracellular calcium responsive promoter elements regulating expression of firefly luciferase. See Boss, V., Talpade, D. J., Murphy, T. J. J. Biol. Chem. 1996, May 3; 271(18), 10429-10432 for further guidance on this assay. Cells were exposed to serial dilutions of compounds diluted 10-fold per dose for 5 h, followed by lysis of cells, determination of luciferase activity, and determination of compound efficacies and EC50 values through non-linear regression. Desmopressin (dDAVP) was used as an internal control in each experiment.
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 1079.75
Compound (SMILES): Nc1ncc(-c2ccc(S(=O)(=O)NC3CC3)cc2)cc1-c1ccc2c(c1)C1(CC1)CNC2=O
InChIKey: XFOUIZZKLDJUBR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 50 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 460.56, ALogP 3.21, HBA 5, HBD 3, PSA 114.18, QED 0.54
Compound (SMILES): Cc1ccc(-c2nc3[nH]c(Cc4ccccc4)cc(=O)n3n2)cc1
InChIKey: CBSMOYQXHBJFIG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Positive allosteric modulation of recombinant human GABA receptor alpha1beta2gamma2 expressed in CHO cells at 30 uM in presence of GABA and measured for 120 secs by FMP dye based FLIPR assay (Rvb = 0.25 +/- 0.03 uM)
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 316.36, ALogP 2.98, HBA 4, HBD 1, PSA 63.05, QED 0.63
Compound (SMILES): Cc1c(C(=O)N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: UHEBYVUWWCRMJF-ZDUSSCGKSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 441.49, ALogP 1.6, HBA 8, HBD 1, PSA 117.83, QED 0.65
Compound (SMILES): CN(CCOc1cc(COc2ccccc2)on1)CC1CC1.Cl
InChIKey: NFGGGYAGYQIJAW-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from rat brain sigma2 receptor by PDSP assay
Measurement: Ki = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 302.37, ALogP 2.97, HBA 5, HBD 0, PSA 47.73, QED 0.71
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)CC[C@@H]([C@H]1c3ccccc3-c3cncn31)[C@@H]2O
InChIKey: SPNPSWWBNNKCPN-CEWLAPEOSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human A172 cells after 24 hrs in presence of IFNgamma by NFK green reagent based assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 380.47, ALogP 3.15, HBA 5, HBD 1, PSA 72.19, QED 0.74
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCN[C@@H](CO)C4)cc3)sc2n1
InChIKey: VYSSWPBTCCCHHZ-MRXNPFEDSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Inhibition of recombinant C-terminal 6-His tagged human USP25 using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 45 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 425.56, ALogP 1.93, HBA 7, HBD 4, PSA 103.51, QED 0.48
Compound (SMILES): NC(=O)c1ccc(-n2nc3c(c2C(=O)N2CCCCC2)CC(NCCc2ccccc2)CC3)cc1
InChIKey: OAPFEDKKCBUWMF-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-DTG from sigma2 receptor (unknown origin) after 120 mins in presence of sigma1 antagonist (+)-SKF10047 by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 471.61, ALogP 3.29, HBA 5, HBD 2, PSA 93.25, QED 0.55
Compound (SMILES): CC(C)COc1ncc(-c2ccc(C(=O)NS(C)(=O)=O)cc2OC(F)(F)F)cc1Cl
InChIKey: NAEGMPJMPOMSEN-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells incubated for 3 to 5 mins at -50 mV holding potential by electrophysiology assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 466.87, ALogP 4.02, HBA 6, HBD 1, PSA 94.59, QED 0.66
Compound (SMILES): COCCN(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)c1nc2ccccc2o1
InChIKey: RBMUOYHPMRBMRE-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of CXCR4 expressed in human CAL1 cells assessed as reduction in SDF1alpha-induced intracellular calcium ion concentration preincubated for 45 mins followed by SDF1alpha addition
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.48, ALogP 4.33, HBA 7, HBD 1, PSA 92.96, QED 0.39
Compound (SMILES): C[C@@H]1CCCCn2ncc(-c3nc(Nc4ccc(N5CCC(N(C)C)CC5)cn4)ncc3F)c21
InChIKey: UHRJHVJHZMDUJK-QGZVFWFLSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of human full length GST-tagged CDK6 (1 to 326(end) amino acids)/Cyclin D3 (1 to 292(end) amino acids) expressed in baculovirus expression system assessed as inhibition constant using Ulight-4E-BP1 as substrate preincubated for 30 mins followed by substrate addition and incubated for 90 mins by TR-FRET assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 464.59, ALogP 4.44, HBA 8, HBD 1, PSA 75, QED 0.6
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(F)c(CN2CC[C@H](C(F)(F)F)C[C@@H]2c2ccccc2)cc1F
InChIKey: FVCDBNMBTWPAIR-MAUKXSAKSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of full length human Nav1.7 expressed in HEK293 cells assessed as reduction of current amplitude at -60 mV holding potential measured after 20 mins by whole-cell voltage clamp method
Measurement: IC50 = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 518.53, ALogP 5.13, HBA 6, HBD 1, PSA 75.19, QED 0.46
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N3CCOCC3)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: MVWIFDDJQANEGY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of Sprague-Dawley rat 5-LOX assessed as calcium ionophore A23187-stimulated LTB4 production preincubated for 30 mins followed by calcium ionophore A23187 addition and measured after 30 mins by ELISA
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 426.5, ALogP 1.97, HBA 6, HBD 1, PSA 107.52, QED 0.69
Compound (SMILES): C=CC(=O)Nc1cccc(CNc2cc(Nc3cnn(C)c3)ncn2)c1
InChIKey: XCVKUFRGOLOTPF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and further incubated for 30 mins and subsequently measured after 1 hr by HTRF assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 349.4, ALogP 2.69, HBA 7, HBD 3, PSA 96.76, QED 0.57
Compound (SMILES): Cn1c(N2CCC(C)(CN)CC2)nc2[nH]nc(-c3cccc(Cl)c3Cl)c2c1=O
InChIKey: UFDJDSLGPDGBBZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of of SHP2 in human KYSE520 cells assessed as suppression of ERK phosphorylation after 2 hrs by AlphaScreen SureFire Phospho-ERK1/2 assay
Measurement: IC50 = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 421.33, ALogP 3.2, HBA 6, HBD 2, PSA 92.83, QED 0.68
Compound (SMILES): Nc1nc2c(ccn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: ZWKUWBHNJVBBRL-NFASUMMFSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of recombinant human wild-type STING expressed in 293T cells measured after 30 mins in presence of digitonin A by bright Glo-luciferase reporter gene assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 673.43, ALogP -1.74, HBA 19, HBD 7, PSA 316.76, QED 0.12
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(N4CCN(c5ccc(-c6cnn(C(F)F)c6)cc5)CC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: QDFSJBOZHCYIER-ZDXOVATRSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of recombinant human adenosine kinase expressed in Escherichia coli BL21 (DE3) using adenosine as substrate in presence of ATP and PEP by pyruvate kinase-lactate dehydrogenase-coupled UV-vis spectrophotometric assay
Measurement: Ki >= 15100 nM (pChEMBL 4.821000099182129)
Descriptors: MW 528.52, ALogP 1.02, HBA 12, HBD 3, PSA 137.82, QED 0.33
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CC(=O)Nc1ccc2c(c1)B(O)OC2)C(=O)Nc1ccc2c(c1)B(O)OC2
InChIKey: RMQDZBWHFFNTJD-IBGZPJMESA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as reduction in CO2 hydration preincubated for 15 mins to 2 hrs by phenol red dye based stopped flow CO2 hydrase assay
Measurement: Ki = 908 nM (pChEMBL 6.039999961853027)
Descriptors: MW 495.11
Compound (SMILES): CCc1cc(-c2n[nH]c3ccnc(NC4CCOCC4)c23)nn1C
InChIKey: ZJKNPSNJHGGBOR-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST-tagged LRRK2 G2019S mutant catalytic domain (970 to 2527 residues) expressed in insect cells using RtGWWRFYTLRRARQGNTKQR as substrate measured after 180 mins in presence of [gamma33P]ATP by topcount method
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 326.4, ALogP 2.51, HBA 6, HBD 2, PSA 80.65, QED 0.77
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](CC1CCCCC1)C(N)=O
InChIKey: DSPKUBIDSPBFFS-SSUZURRFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R expressed in HEK293 cells co-expressing CRE/beta-galactosidase reporter gene after 6 hrs by beta-galactosidase cAMP assay
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 659.19, ALogP 0.53, HBA 7, HBD 7, PSA 231.26, QED 0.13
Compound (SMILES): O=C(Nc1ccc(CO)cc1)c1[nH]c2ccc(Cl)cc2c1Cc1ccccc1
InChIKey: FHIRYPMBXVLHTD-UHFFFAOYSA-N
Target: Na(+)/H(+) exchange regulatory cofactor NHE-RF1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14745
Assay: Inhibition of NHERF1 in human Ls174T cells stably transfected with Dox-inducible shRNA for beta-catenin (Ls174Tsh-beta-Cat) assessed as inhibition of cell growth incubated for 72 hrs by absence of doxycycline by MTT assay
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 390.87, ALogP 5.16, HBA 2, HBD 3, PSA 65.12, QED 0.44
Compound (SMILES): C[C@@H]1OCC2(CCN(c3nc4[nH]nc(-c5ccnc(N)c5Cl)c4c(=O)n3C)CC2)[C@@H]1N
InChIKey: JTCZGRROOCNPNW-ZUZCIYMTSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of of SHP2 in human KYSE520 cells assessed as suppression of ERK phosphorylation after 2 hrs by AlphaScreen SureFire Phospho-ERK1/2 assay
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 444.93, ALogP 1.29, HBA 9, HBD 3, PSA 140.97, QED 0.54
Compound (SMILES): CCOC(=O)c1nnc2n1CCN(C(=O)c1ccc(/C=C3\Oc4c(C(N)=O)cccc4C3=O)cc1)C2
InChIKey: XKBLRQOXNMSXTO-PDGQHHTCSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human full-length N-terminal GST-tagged PARP1 expressed in baculovirus infected Sf9 insect cells using histone as substrate measured after 1 hr by horseradish peroxidase-coupled chemiluminescence assay
Measurement: IC50 = 38.02 nM (pChEMBL 7.420000076293945)
Descriptors: MW 487.47, ALogP 1.83, HBA 9, HBD 1, PSA 146.71, QED 0.42
Compound (SMILES): CC1(C)O[C@@H]2[C@@H](CN(C(=O)c3ccc(C#Cc4ccc(CN5CCOCC5)cc4)cc3)[C@H]2C(=O)NO)O1
InChIKey: SXAYUKGBGSGLSH-UBFVSLLYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP9 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 505.57, ALogP 1.77, HBA 7, HBD 2, PSA 100.57, QED 0.37
Compound (SMILES): O=C(CF)CNC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)OCc1ccccc1
InChIKey: WLGNMMNOZVMSDW-SFHVURJKSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: Inhibition of ATG4B (unknown origin) using His-GATE-16-GST as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by TR-FRET assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 406.84, ALogP 2.83, HBA 4, HBD 2, PSA 84.5, QED 0.67
Compound (SMILES): Cc1c(C(=O)N2CC3CC2C3)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: OBIQQCBQAQBLHL-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 324.34, ALogP 0.75, HBA 6, HBD 1, PSA 88.29, QED 0.75
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCO)c(SC2CCCCC2)cc1Br
InChIKey: MOQPYUBNCWCUAP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 437.38, ALogP 2.24, HBA 5, HBD 3, PSA 109.49, QED 0.63
Compound (SMILES): CNC1CCN(c2ccc(CCNC(=O)c3sc4nc(C)ccc4c3N)cc2)CC1
InChIKey: NJHRBZCYDNWXHM-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Biochemical Assay: USP28: The assay was performed in a final volume of 20 uL in assay buffer containing 20 mM Tris-HCl (pH 8.0, (1M Tris-HCl, pH 8.0 solution; Corning 46-031-CM)), 2 mM CaCl2 (1M Calcium Chloride solution; Sigma #21114) 2 mM BME (2-Mercaptoethanol; Sigma 63689-25ML -F), 0.01% Prionex (0.22 uM filtered, Sigma #G-0411), and 0.01% Triton X-100. Stock compound solutions were stored at â20° C. as 10 mM in DMSO. Up to 1 month prior to the assay, 2 mM test compounds were pre-dispensed into assay plates (Black, low volume; Corning #3820) and frozen at â20° C. Prestamped assay plates were allowed to come to room temperature on the day of the assay. For the screen, 100 nL of 2 mM was pre-dispensed for a final screening concentration of 10 uM (DMSO(fc)=0.5%). Enzyme (USP28, construct USP28 (USP28-5(1-1077)-TEV-6*His; LifeSensors) concentration and incubation times were optimized for the maximal signal-to -background while maintaining initial velocity conditions at a fixed substrate concentration. The final concentration of the enzyme in the assay was 400 pM. Final substrate (Ub-Rh110; Ubiquitin -Rhodamine 110, R&D Systems #U-555) concentration was 25 nM with [Ub-Rh110] Km. 10 uL of 2x enzyme was added to assay plates (pre-stamped with compound) either simultaneously with 2xUb-Rh110 or preincubated with USP28 40 minutes prior to the addition of 10 uL of 2xUb -Rh110 to compound plates. Plates were incubated stacked for 90 minutes at room temperature before fluorescence was read on the Envision (Excitation at 485 nm and Emission at 535 nm; Perkin Elmer) or on the PheraSTAR (Excitation at 485 nm and Emission at 535 nm; BMG Labtech).
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 423.59, ALogP 3.35, HBA 6, HBD 3, PSA 83.28, QED 0.57
Compound (SMILES): CC(=O)c1ccc(S(=O)(=O)N2C(=O)NC(=O)C23CCCc2ccccc23)cc1
InChIKey: JAVDYLNBJZIQBH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat kidney ALR1 using DL-glyceraldehyde as substrate and NADPH preincubated for 5 mins followed by substrate addition and measured for 30 mins at 2 mins interval by spectrophotometry relative to control
Measurement: IC50 = 32210 nM (pChEMBL 4.489999771118164)
Descriptors: MW 398.44, ALogP 2.36, HBA 5, HBD 1, PSA 100.62, QED 0.63
Compound (SMILES): Cc1c(C(=O)N2CCC(c3nc4ccccc4s3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: RRMGTHVLKNOHJI-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 459.54, ALogP 3.15, HBA 8, HBD 1, PSA 101.18, QED 0.45
Compound (SMILES): CC1CCC(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(CN)cc2)NC(=O)[C@H](Cc2ccccc2)N=[N+]=[N-])C(C)C)C(=O)[C@@]2(C)CO2)CC1
InChIKey: KOIHHGMYDRBANB-AXAGNKCTSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S constitutive proteasome beta 2 trypsin-like activity (unknown origin) by cell based ABPP assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 673.86, ALogP 4.29, HBA 7, HBD 4, PSA 191.68, QED 0.08
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: AQFMCHAQHTWXNK-KXQCFMTKSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human calcitonin receptor expressed in BHK570 cells assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.056 nM (pChEMBL 10.25)
Descriptors: MW 4004.51
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCCNC(=N)N)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)O)[C@@H](C)CC)C(C)C
InChIKey: OGNPHIXMBSOLHD-LAGNKGSJSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Agonist activity at human RXFP3 receptor expressed in CHOK1 cells cotransfected with beta-galactosidase assessed as inhibition of forskolin-stimulated cAMP by beta-galactosidase reporter gene assay
Measurement: EC50 = 1174.9 nM (pChEMBL 5.929999828338623)
Descriptors: MW 3042.6
Compound (SMILES): CCOc1ccc(-c2ccc(CCCc3nn(-c4ccc(C(F)(F)F)cc4)c(=O)n3C3CCCC3)cc2)cc1CC(=O)O
InChIKey: MGVBAGYNLORGLF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Antagonist activity at recombinant human PPARalpha assessed as inhibition of GW7647-induced receptor activation after overnight incubation by cell-based luciferase reporter gene assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 593.65, ALogP 7.04, HBA 6, HBD 1, PSA 86.35, QED 0.2