lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1cc(-c2ccc3c(c2)CC[C@]32NC(=O)N(CC(=O)N3Cc4cc(F)ccc4OC[C@H]3C(F)(F)F)C2=O)cn1
InChIKey: VDEZYUOBIXKTHI-NVQXNPDNSA-N
Target: N-alpha-acetyltransferase 40 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86UY6
Assay: Inhibition of NatD (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 557.5, ALogP 3.27, HBA 6, HBD 1, PSA 96.77, QED 0.39
Compound (SMILES): O=C(/C=C/c1ccc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)Nc2ccc3ccccc3c2)cc1)NO
InChIKey: MKDINMGNVYRRIB-LFIBNONCSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of HDAC11 (unknown origin) using Ac-Leu-GlyLys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 3164 nM (pChEMBL 5.5)
Descriptors: MW 518.57, ALogP 4.82, HBA 4, HBD 5, PSA 123.32, QED 0.11
Compound (SMILES): OCCn1nc(C2CCOCC2)nc1[C@@H]1CCCCN1Cc1ccccc1
InChIKey: YZBNVGLIRLAAIK-IBGZPJMESA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15120
Assay: Binding affinity to SUMO-fused/His-tagged PDK3 (unknown origin) expressed in Escherichia coli by isothermal calorimetric titration analysis
Measurement: Kd = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 370.5, ALogP 2.89, HBA 6, HBD 1, PSA 63.41, QED 0.85
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2cccc(OC)c2F)c1F)[C@@H](CC)N(O)C=O
InChIKey: YQDBEFXMHHVBCZ-TZIWHRDSSA-N
Target: Tolloid-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L7
Assay: Inhibition of C-terminal Avi-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged recombinant human TLL2 (26 to 1015 amino acids) expressed in CHOE1A cells incubated for 60 mins with promyostatin peptide substrate by FRET based assay
Measurement: IC50 < 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 505.56, ALogP 4.27, HBA 5, HBD 3, PSA 107.97, QED 0.12
Compound (SMILES): COc1ccccc1OCCNCC1COC(c2ccccc2)(c2ccccc2)OC1.O=C(O)C(=O)O
InChIKey: KRDMUTPPUQEEPQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT-1AR transfected in HeLa cells incubated for 30 mins by liquid scintillation counter
Measurement: Ki = 1.622 nM (pChEMBL 8.789999961853027)
Descriptors: MW 419.52, ALogP 4.23, HBA 5, HBD 1, PSA 48.95, QED 0.53
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cccc(-c2ccc(F)cc2F)n1
InChIKey: DKOQAGUAYVUJAX-OAHLLOKOSA-N
Target: Tolloid-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L7
Assay: Inhibition of C-terminal Avi-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged recombinant human TLL2 (26 to 1015 amino acids) expressed in CHOE1A cells incubated for 60 mins with promyostatin peptide substrate by FRET based assay
Measurement: IC50 < 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 448.47, ALogP 2.87, HBA 5, HBD 3, PSA 111.63, QED 0.15
Compound (SMILES): O=c1oc2ccc(Cl)cc2cc1CO[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](OCc3cc4cc(Cl)ccc4oc3=O)[C@H]2O)[C@@H]1O
InChIKey: BTNQLEWIFJCYPT-PBGHOUHASA-N
Target: Galectin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00214
Assay: Competitive binding affinity to recombinant human galectin-8 N-terminal after 5 mins in presence of fluorescent probe 2-(fluorescein-5-yl-carbonylamino)ethyl beta-D-galactopyranosyl(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl(1-3)-beta-D-galactopyranosyl(1-4)-beta-D-glucopyranoside by fluorescence polarization assay
Measurement: Kd = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 743.57, ALogP 1.29, HBA 15, HBD 6, PSA 218.72, QED 0.13
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](COP(=O)(O)O[C@H]2[C@H]1O)O[C@H]3n1cnc2c(=O)[nH]c(O)nc21
InChIKey: DYCTYFRLUMAQAW-INFSMZHSSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of recombinant human STING haplotype R293Q mutant expressed in 293T cells measured after 30 mins in presence of digitonin A by bright Glo-luciferase reporter gene assay
Measurement: EC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 675.4, ALogP -2.22, HBA 20, HBD 7, PSA 323.86, QED 0.11
Compound (SMILES): CC[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(NCCCC(=O)NO)c2c(=O)n1-c1ccccc1
InChIKey: WKYDWGAPOSGMLN-KRWDZBQOSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of recombinant human C-terminal His-fusion tagged HDAC5 (657 to 1123 residues) expressed in baculovirus infected insect cells using fluorogenic HDAC class2a as substrate measured after 1 to 2 hrs by fluorescence assay
Measurement: IC50 = 9087 nM (pChEMBL 5.039999961853027)
Descriptors: MW 513.56, ALogP 3.31, HBA 10, HBD 5, PSA 162.74, QED 0.11
Compound (SMILES): COc1cc2c(cc1OC)[C@H](c1ccc(Cl)cc1)N(C(=O)N1CCc3cc(OC)c(OC)cc3[C@@H]1c1ccc(Cl)cc1)CC2
InChIKey: WJDAJJOELKALOE-HEVIKAOCSA-N
Target: Transient receptor potential cation channel subfamily V member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WUD2
Assay: Antagonist activity at recombinant rat TRPV2 expressed in HEK293 cells assessed as inhibition of LPC-induced intracellular calcium accumulation preincubated for 5 mins followed by LPC addition by Fluo-4-AM probe-based spectrofluorimetric assay
Measurement: IC50 = 54900 nM (pChEMBL 4.260000228881836)
Descriptors: MW 633.57, ALogP 7.74, HBA 5, HBD 0, PSA 60.47, QED 0.22
Compound (SMILES): O=C(N1CCN(C(c2ccc3ccccc3c2)c2ccc3ccccc3c2)CC1)n1cccn1
InChIKey: SWIQFPNACTYACJ-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BLF1
Assay: Inhibition of FP-rhodamine probe binding to KIAA1363 in mouse brain membrane proteome preincubated for 1 hr followed by FP-rhodamine addition and measured after 30 mins by SDS-PAGE based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 446.55, ALogP 5.56, HBA 4, HBD 0, PSA 41.37, QED 0.36
Compound (SMILES): COc1ccc(-c2ccc3ncnc(-c4cccc(C(=O)N5CCN(C)CC5)c4)c3c2)cc1OC
InChIKey: IPRGWYNVQSWAJM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) assessed as reduction in ADP formation using phosphatidyl inositol as substrate after 30 to 60 mins by TR-FRET assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 468.56, ALogP 4.37, HBA 6, HBD 0, PSA 67.79, QED 0.43
Compound (SMILES): N#CC[C@H]1CC[C@H](n2c(CC(=O)NCc3ccc(F)cc3)nc3cnc4[nH]ccc4c32)CC1
InChIKey: MMAFBZVPAFVVFX-RUCARUNLSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3-JH1/JH2 domain (512 to 1124 residues) (unknown origin) pre-incubated before NH2-KGGEEEEYFELVKK-CO2 substrate addition and measured after 45 mins by MS analysis
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 444.51, ALogP 4.56, HBA 5, HBD 2, PSA 99.39, QED 0.46
Compound (SMILES): S=C1Sc2ccc(Br)cc2C2=NCCCN12
InChIKey: OIPZIHODGKWSSX-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human N-terminal His6/SUMO-tagged/C-terminal SII-tagged HDAC4 expressed in Escherichia coli BL21 DE3 using Boc-Lys(TFA)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 313.25, ALogP 3.29, HBA 3, HBD 0, PSA 15.6, QED 0.68
Compound (SMILES): Nc1n[nH]c(N2CCC(N3CCC[C@@H]3Cc3ccc(Cl)cc3)CC2)n1
InChIKey: RNAWZJCKLNMMPX-MRXNPFEDSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13231
Assay: Inhibition of full-length C-terminal his-tagged human CHIT1 expressed in CHOK1 cells assessed as reduction in chitinolytic activity using 4-methylumbelliferyl-beta-D-N,N',N\"-triacetylchitotrioside as substrate after 60 mins by fluorometric assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 360.89, ALogP 2.72, HBA 5, HBD 2, PSA 74.07, QED 0.88
Compound (SMILES): NCC[C@H]1COc2cc(F)ccc2N1C(=O)c1ccc2c(c1)NC(=O)CO2
InChIKey: KQHPDWUZVRUQRE-ZDUSSCGKSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at gal4-fused human mineralocorticoid receptor LBD expressed in UAS-MR-bla HEK293 cells by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.37, ALogP 1.91, HBA 5, HBD 2, PSA 93.89, QED 0.86
Compound (SMILES): CCCOc1ccc(-c2ccc3c(C)cc(N)nc3c2)cc1CN
InChIKey: WKYWHPWEQYJUAT-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in Escherichia coli expression system assessed as reduction in NO production in presence of L-arginine measured for 30 sec by hemoglobin capture assay
Measurement: Ki = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 321.42, ALogP 4.04, HBA 4, HBD 2, PSA 74.16, QED 0.74
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CC1CCCCC1)C(N)=O
InChIKey: UHMFFPSUQXYCRT-OJJQZRKESA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Full agonist activity at mouse MC1R expressed in HEK293 cells co-expressing CRE/beta-galactosidase reporter gene after 6 hrs by beta-galactosidase cAMP assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 769.69, ALogP -0.22, HBA 7, HBD 9, PSA 264.48, QED 0.04
Compound (SMILES): O=C(NC1CC(F)(F)C1)c1nsc2cc(Nc3n[nH]c4cccnc34)ccc12
InChIKey: NWYHEWQGANWLFU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Positive allosteric modulation of rat mGlu4 receptor expressed in HEK cells co-expressing GIRK1/2 assessed as increase in glutamate-induced thallium flux preincubated for 140 secs followed by glutamate addition and measured after 2.5 mins by FluoZin-2-AM dye based fluorescence assay
Measurement: EC50 = 82.7 nM (pChEMBL 7.079999923706055)
Descriptors: MW 400.41, ALogP 3.84, HBA 6, HBD 3, PSA 95.59, QED 0.48
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O
InChIKey: LHGCUVPUBNGERS-FVSPLASQSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Agonist activity at rat AT1aR expressed in HEK293 cells incubated for 30 mins by IP1 accumulation assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 956.07, ALogP -2.72, HBA 13, HBD 14, PSA 406.34, QED 0.02
Compound (SMILES): Cl.O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccc2ccoc12
InChIKey: WPYYESQLWPTJFU-CLBAZBJRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Agonist activity at recombinant mouse mu opioid receptor expressed in CHO cell membrane assessed as [35]-GTPgammaS binding incubated for 1.5 hrs by scintillation counting method
Measurement: EC50 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 486.57, ALogP 3.5, HBA 6, HBD 3, PSA 95.17, QED 0.52
Compound (SMILES): c1ccc(COc2ccc(CCOCCCCCNc3c4c(nc5ccccc35)CCCC4)cc2)cc1
InChIKey: UHCNDWKIQWKBPR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE assessed as dissociation constant for enzyme-substrate-inhibitor complex using butyrylthiocholine iodide as substrate measured for 125 secs by Ellman's method
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 494.68, ALogP 7.53, HBA 4, HBD 1, PSA 43.38, QED 0.2
Compound (SMILES): COc1nc2ccc(C(O)(c3ccc(C)nc3C)c3cnnn3C)cc2c(Cl)c1CN1CCC(C(F)(F)F)CC1
InChIKey: MJXDPDCFUZMYTC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: RORgammat ThermoFluor Assay: For the RORγt construct used in the ThermoFluor® assay, numbering for the nucleotide sequences was based on the reference sequence for human RORγt, transcript variant 2, NCBI Accession: NM_001001523.1 (SEQ ID NO:1). Nucleotides 850-1635 (SEQ ID NO:2) coding for the wild type human RORγt ligand binding domain (RORγt LBD) were cloned into the pHIS1 vector, a modified pET E. coli expression vector (Accelagen, San Diego), containing an in-frame N-terminal His-tag and a TurboTEV protease cleavage site (ENLYFQG, SEQ ID NO:3) upstream of the cloned insert sequence. The amino acid sequence for the RORγt construct used in the Thermofluor® assay is shown as SEQ ID NO:4.ThermoFluor® experiments were carried out using instruments owned by Janssen Research and Discovery, L.L.C. through its acquisition of 3-Dimensional Pharmaceuticals, Inc. 1,8-ANS (Invitrogen) was used as a fluorescent dye. Protein and compound solutions are dispensed into black 384-well polypropylene PCR microplates (Abgene) and overlayed with silicone oil (1 μL, Fluka, type DC 200) to prevent evaporation.Bar-coded assay plates are robotically loaded onto a thermostatically controlled PCR-type thermal block and then heated at a typical ramp-rate of 1° C./min for all experiments. Fluorescence was measured by continuous illumination with UV light (Hamamatsu LC6) supplied via fiber optic and filtered through a band-pass filter (380-400 nm; >6 OD cutoff). Fluorescence emission of the entire 384-well plate was detected by measuring light intensity using a CCD camera (Sensys, Roper Scientific) filtered to detect 500±25 nm, resulting in simultaneous and independent readings of all 384 wells. Images were collected at each temperature, and the sum of the pixel intensity in a given area of the assay plate was recorded versus temperature. Reference wells contained RORγt without compounds, and the assay conditions were as follows:0.065 mg/mL RORγt60 M 1,8-ANS100 mM Hepes, pH 7.010 mM NaCl2.5 mM GSH0.002% Tween-20Project compounds were arranged in a pre-dosed mother plate (Greiner Bio-one) wherein compounds are serially diluted in 100% DMSO by 1:2 from a high concentration of 10 mM over 12 columns within a series (column 12 is a reference well containing DMSO, no compound). The compounds were robotically dispensed directly into assay plates (1x=46 nL) using a Hummingbird capillary liquid handling instrument (Digilab). Following compound dispense, protein and dye in buffer was added to achieve the final assay volume of 3 μL, followed by 1 μL of silicone oil.
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 575.04, ALogP 5.1, HBA 8, HBD 1, PSA 89.19, QED 0.34
Compound (SMILES): COc1nc2sc(C(=O)NCCc3cc(F)c(N4CCNCC4)cc3F)c(N)c2cc1F
InChIKey: VUWBGLPFZDLOOO-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Biochemical Assay: USP25: The assay was performed in a final volume of 9 uL in assay buffer containing 20 mM Tris-HCl (pH 8.0, (1M Tris-HC1, pH 8.0 solution; Corning 46-031-CM)), 3 mM BME (2-Mercaptoethanol; Sigma 63689-25ML-F), 0.03% BGG (0.22 uM filtered, Sigma, G7516-25G), and 0.01% Triton X-100 (Sigma, T9284-10L). Nanoliter quantities of 10-point, 3-fold serial dilution in DMSO was pre-dispensed into 1536 assay plates (Corning, #3724BC) for a final test concentration of 25 uM to 1.3 nM, top to lowest dose, respectively. Enzyme USP25, construct USP25-His6, (Boston Biochem E-546). 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 75 pM. Final substrate (Ub -Rh110; Ubiquitin-Rhodamine 110, R&D Systems #U-555) concentration was 25 nM with [Ub -Rh110]Â  Km. 3 uL of 2x enzyme was added to assay plates (pre-stamped with compound) preincubated with USP25 for 30 minutes and then 3 uL of 2x Ub-Rh110 was added to assay plates. Plates were incubated for 45 minutes at room temperature before addition of 3 uL of stop solution (final concentration of 10 mM citric acid (Sigma, 251275-500G)). 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 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 465.5, ALogP 2.69, HBA 7, HBD 3, PSA 92.51, QED 0.52
Compound (SMILES): COc1ccc(NC(=O)/C=C/c2sc(N3CCOCC3)nc2-c2ccc(OC)cc2)cc1
InChIKey: DQOIGRSLAFVEKT-VAWYXSNFSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase12 preincubated for 10 mins followed by CO2 solution addition by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 451.55, ALogP 4.32, HBA 7, HBD 1, PSA 72.92, QED 0.54
Compound (SMILES): CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(Br)nc(N)nc21
InChIKey: BJEPBULKEVIYBP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant GST-tagged mTOR catalytic domain (1360 to 2549 residues) expressed in baculovirus expression system using GFP-4E-BP1 peptide as substrate incubated for 1 hr by LanthaScreen assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 388.23, ALogP 3.14, HBA 8, HBD 2, PSA 121.67, QED 0.51
Compound (SMILES): COc1cccc(Cc2cc(C)nn(C(C)C(=O)Nc3ccc(Cl)cc3)c2=O)c1
InChIKey: JQMCPEBDJPMQGI-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant FPR2 stably transfected in Flp-In-CHO cells assessed as ERK1/2 phosphorylation incubated for 1 hr by Alphascreen fluorescence assay
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 411.89, ALogP 4, HBA 5, HBD 1, PSA 73.22, QED 0.66
Compound (SMILES): Cc1c(-c2nnc(SCC(=O)c3cccc(Br)c3)[nH]2)nnn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: FYHLJSVMHYCZLW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as reduction in CO2 hydration incubated for 1 hr by phenol red staining-based stopped flow assay
Measurement: Ki = 227.8 nM (pChEMBL 6.639999866485596)
Descriptors: MW 534.42, ALogP 2.75, HBA 9, HBD 2, PSA 149.51, QED 0.27
Compound (SMILES): CCCCCCC(C)(C)c1cc(OCCCO)c2c(c1)OC(C)(C)c1cnoc1-2
InChIKey: JDHQJYQOJVPVHO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in HEK293 cell membranes assessed as induction of [35S]-GTPgammaS binding after 60 mins by liquid scintillation spectrometric method
Measurement: EC50 = 539.6 nM (pChEMBL 6.269999980926514)
Descriptors: MW 401.55, ALogP 5.98, HBA 5, HBD 1, PSA 64.72, QED 0.5
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)O)CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@H](C(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)O)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](Cc4ccccc4)NC1=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)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)N3)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCCN)NC2=O
InChIKey: DFBDAHMZXJYZJG-AALCJKKVSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of human Nav1.3 expressed in HEK293 cells by electrophysiology assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 4271.96
Compound (SMILES): CC(C)(C)OC(=O)n1c2c(c3ccccc31)C[C@H]1C(=O)N3C[C@@H](CC(=O)O)C[C@H]3[C@@H]2N1C(=O)CC1CCC(F)(F)CC1
InChIKey: OFFYGZLXINDEPD-FFFNHMGKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using testosterone as substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 585.65, ALogP 5.14, HBA 6, HBD 1, PSA 109.15, QED 0.53
Compound (SMILES): CN1CCC(CNc2cc(Cl)nn3c(-c4cc5nc(Nc6ccccc6)[nH]c5cc4F)cnc23)CC1
InChIKey: BPRAHARGXSNSSO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of tunicamycin-induced IRE1alpha (unknown origin) expressed in HEK293 cells assessed as reduction in IRE1alpha-dependent splicing of XBP1u-luciferase mRNA by luciferase reporter gene assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 505, ALogP 5.56, HBA 7, HBD 3, PSA 86.17, QED 0.28
Compound (SMILES): COC[C@H]1C[C@@H](c2ncc(-c3cc4c5c(c3)OCc3cc(-c6cnc([C@@H]7CC[C@H](C)N7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]6)cc(c3-5)OC4)[nH]2)N(C(=O)[C@H](NC(=O)OC)c2ccccc2)C1
InChIKey: MKXHOXQZCNYTGQ-HATOFZBRSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 2b MD2b-1 infected in human HuH7 replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 887.01, ALogP 6.98, HBA 11, HBD 4, PSA 202.33, QED 0.1
Compound (SMILES): N#Cc1cn([C@@H]2O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIKey: XLTWYAYAFLGUEQ-OPYVMVOTSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of PRMT3 (unknown origin)
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 408.44, ALogP -0.96, HBA 11, HBD 5, PSA 193.53, QED 0.35
Compound (SMILES): O=C1c2cc(F)ccc2-n2c1nc1ccc(CN3CCOCC3)cc1c2=O
InChIKey: QAUBWRHYUIABRL-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells assessed as reduction in kynurenine production incubated for 18 hrs
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 365.36, ALogP 1.9, HBA 6, HBD 0, PSA 64.43, QED 0.54
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCN(S(C)(=O)=O)c2ccc(Cc3ccc4ccccc4c3)cc21.O=C(O)C(F)(F)F
InChIKey: HQWWYBGVSJUSNR-XCCPJCIBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu opioid receptor expressed in rat C6 cell membranes assessed as stimulation of [35S]GTPgammaS binding measured after 1 hr
Measurement: EC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 557.72, ALogP 4.65, HBA 5, HBD 3, PSA 112.73, QED 0.31
Compound (SMILES): Cc1cccc(NC(=O)CCN2CCN(c3ncccn3)CC2)c1
InChIKey: LPWRTRRXYPVJKD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H](R)-(+)-7-OH-DPAT from human D2L receptor expressed in HEK293 cell membranes measured after 90 mins by scintillation counting method
Measurement: Ki = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 325.42, ALogP 1.94, HBA 5, HBD 1, PSA 61.36, QED 0.91
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2ccc3c(c2)S(=O)(=O)NC3)o1
InChIKey: WOQDMTBWIJNPJW-QGZVFWFLSA-N
Target: Tolloid-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L7
Assay: Inhibition of C-terminal Avi-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged recombinant human TLL2 (26 to 1015 amino acids) expressed in CHOE1A cells incubated for 60 mins with promyostatin peptide substrate by FRET based assay
Measurement: IC50 < 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 492.55, ALogP 1.59, HBA 7, HBD 4, PSA 158.05, QED 0.12
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: LIELEUWQJRVBAG-IEBOQBBFSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of activated beta-factor 11 (unknown origin) using Bz-FVRpNA as substrate after 30 mins
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 1575.88
Compound (SMILES): COC(=O)CCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1SC1CCCCC1
InChIKey: AUBRGAXHAIBSRT-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Binding affinity to recombinant human carbonic anhydrase 5a expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 448.99, ALogP 3.1, HBA 6, HBD 2, PSA 115.56, QED 0.47
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(COc2cccc(C(=O)O)c2)cc1
InChIKey: GEWMZQKEIXGPNU-UHFFFAOYSA-N
Target: Leukemia inhibitory factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P42702
Assay: Antagonist activity at His-tagged recombinant human LIFR using biotinylated LIF as substrate preincubated for 45 mins followed by substrate addition measured after 15 mins by AlphaScreen assay
Measurement: IC50 = 6110 nM (pChEMBL 5.210000038146973)
Descriptors: MW 512.39, ALogP 7.63, HBA 5, HBD 1, PSA 81.79, QED 0.25
Compound (SMILES): COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)CC5/C=C\CCCCC[C@H](NC(=O)OC5CCCC5)C(=O)N4C3)cc(-c3csc(NC(=O)C(C)C)n3)nc2c1C
InChIKey: YQCVJBZPFAJZFJ-DVUQJCTJSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: GPCRScan assay: inhibition of Alpha2B
Measurement: Ki = 4486.58 nM (pChEMBL 5.349999904632568)
Descriptors: MW 816.98, ALogP 6.14, HBA 11, HBD 4, PSA 198.38, QED 0.18
Compound (SMILES): COc1ncc(-c2cc3c(c(CC(=O)CN4CCOCC4)c2)COC3)cc1NS(C)(=O)=O
InChIKey: SQFZMTRTGQOCRA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p120gamma expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of biotin-PIP3 by HTRF assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 461.54, ALogP 1.6, HBA 8, HBD 1, PSA 107.06, QED 0.63
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)NCP(=O)(O)O)c(C)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: FJXMXQDWRPCUIL-NHCUHLMSSA-N
Target: Tolloid-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L7
Assay: Inhibition of C-terminal Avi-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged recombinant human TLL2 (26 to 1015 amino acids) expressed in CHOE1A cells incubated for 60 mins with promyostatin peptide substrate by FRET based assay
Measurement: IC50 < 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 580.58, ALogP 2.75, HBA 7, HBD 6, PSA 198.51, QED 0.04
Compound (SMILES): CCc1nc(N)nc(N)c1C#C[C@@H](C)c1cc(-c2ccncc2)ccc1OC
InChIKey: PPKWGSTVAQFAGZ-CQSZACIVSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of TMP/methicillin-resistant Staphylococcus aureus recombinant DHFR H149R mutant expressed in Escherichia coli BL21 (DE3) cells assessed as oxidation of NADPH pre-incubated for 5 mins followed by dihydrofolate substrate addition
Measurement: Ki = 269.6 nM (pChEMBL 6.570000171661377)
Descriptors: MW 373.46, ALogP 3.43, HBA 6, HBD 2, PSA 99.94, QED 0.68
Compound (SMILES): CNCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O)C(C)C)C(C)C
InChIKey: JZYGWEQFALQYNB-OQWKOXFXSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Agonist activity at rat AT1aR expressed in HEK293 cells incubated for 30 mins by IP1 accumulation assay
Measurement: EC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 742.88, ALogP -2.4, HBA 10, HBD 12, PSA 311.43, QED 0.03
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc3c4c(c2)OCc2cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C6CCCC6)[nH]5)cc(c2-4)OC3)[nH]1)C1CCCC1
InChIKey: MUHHEXCKCJEKCA-XFEDHCIASA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A L31M mutant in HCV genotype 2a JFH1 infected in human HuH7 replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 > 44 nM (pChEMBL 7.35699987411499)
Descriptors: MW 846.99, ALogP 7.08, HBA 10, HBD 4, PSA 193.1, QED 0.13
Compound (SMILES): CCCCCCCCCCNC(=O)/C=C/c1cc(OC)c(OC)c(OC)c1
InChIKey: XDNARJPETFTOLN-BUHFOSPRSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 receptor expressed in CHO-K1 cell membranes after 60 mins
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 377.53, ALogP 4.98, HBA 4, HBD 1, PSA 56.79, QED 0.37
Compound (SMILES): CCOc1cc(-c2ccc(C(=O)NCNC(=O)[C@H](CCc3ccc(F)cc3F)[C@@H](CC)N(O)C=O)o2)ccc1C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: OOYCZSDPTUAUHM-IEZKXTBUSA-N
Target: Tolloid-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L7
Assay: Inhibition of C-terminal Avi-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged recombinant human TLL2 (26 to 1015 amino acids) expressed in CHOE1A cells incubated for 60 mins with promyostatin peptide substrate by FRET based assay
Measurement: IC50 < 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 702.66, ALogP 2.96, HBA 9, HBD 6, PSA 224.81, QED 0.05
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCN1CCN(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: RUHJLBRHVJJMLX-QXTNFQRVSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]-NMS from human muscarinic M4 receptor expressed in CHO-K9 cells after 3 hrs by microbeta2 scintillation counting method
Measurement: Ki = 1.622 nM (pChEMBL 8.789999961853027)
Descriptors: MW 981.21, ALogP 4.7, HBA 10, HBD 7, PSA 211.55, QED 0.05
Compound (SMILES): Cc1ccccc1NC(=O)N1C(=O)CC1CC(=O)O
InChIKey: NMHXECODTXNHIV-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Agonist activity at alphaVbeta5 in human MCF7 cells assessed as increase in cell adhesion to fibrinogen pre-incubated for 30 mins before fibrinogen and further incubated for 1 hr by nitrophenyl-N-acetyl-beta-D-glucosaminide substrate based chromogenic assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 262.26, ALogP 1.6, HBA 3, HBD 2, PSA 86.71, QED 0.81
Compound (SMILES): C[C@]1(C(=O)N2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)CC[C@H](C(=O)O)CC1
InChIKey: IFTFEJQRBOPQKV-ZKPUSUNFSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Activity at RORalpha (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 667.62, ALogP 6.61, HBA 4, HBD 1, PSA 91.75, QED 0.29
Compound (SMILES): COc1cccc(-c2ccc(Oc3cc(=O)n(O)c(=O)n3C)cc2)c1
InChIKey: YFXPFKHGNCZOEF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of re-constituted HIV1 reverse transcriptase RNase H domain fragment
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 340.34, ALogP 2.25, HBA 7, HBD 1, PSA 82.69, QED 0.74
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2cccc(OC)n2)o1
InChIKey: PGUPGZFVTDHFLO-OAHLLOKOSA-N
Target: Tolloid-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L7
Assay: Inhibition of C-terminal Avi-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged recombinant human TLL2 (26 to 1015 amino acids) expressed in CHOE1A cells incubated for 60 mins with promyostatin peptide substrate by FRET based assay
Measurement: IC50 < 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 432.48, ALogP 2.2, HBA 7, HBD 3, PSA 134, QED 0.15
Compound (SMILES): O=C(O)[C@H]1CNC[C@@H](O)[C@@H]1O
InChIKey: SSMLJUWXZFXWSF-VPENINKCSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine GUS pre-incubated for 5 to 30 mins before 4-methylumbelliferone beta-D-glucuronide substrate addition at pH 6.7
Measurement: Ki = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 161.16, ALogP -1.99, HBA 4, HBD 4, PSA 89.79, QED 0.36
Compound (SMILES): NS(=O)(=O)c1ccc(C/N=C/c2cc(Br)ccc2OCc2cn(CCCOc3ccc4ccc(=O)oc4c3)nn2)cc1
InChIKey: CWNSIECFTJQYPQ-VTNSRFBWSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 10 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 652.53, ALogP 4.46, HBA 10, HBD 1, PSA 151.9, QED 0.12
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(P(=O)(O)OC)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: LQPRTGHIGLIEJO-FGZHOGPDSA-N
Target: Tolloid-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L7
Assay: Inhibition of C-terminal Avi-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged recombinant human TLL2 (26 to 1015 amino acids) expressed in CHOE1A cells incubated for 60 mins with promyostatin peptide substrate by FRET based assay
Measurement: IC50 < 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 567.58, ALogP 3.43, HBA 8, HBD 4, PSA 167.64, QED 0.06
Compound (SMILES): COc1ccc(-n2nc(C)nc2-c2cccc(C(=O)NCCCCc3ccccc3)c2)cc1
InChIKey: KWXIDOJDCVMSLW-UHFFFAOYSA-N
Target: Cytochrome P450 2E1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05181
Assay: Inhibition of CYP2E1 in human liver microsomes using chlorzoxazone as substrate preincubated for 5 mins followed by NADPH-generating system addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 440.55, ALogP 5, HBA 5, HBD 1, PSA 69.04, QED 0.37
Compound (SMILES): OC[C@@]12C[C@@H]1[C@@H](n1cnc3c(N[C@H]4C[C@H]5CC[C@@H]4C5)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: PCZAPKFXBXOWRY-OITXHHBMSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET (unknown origin)
Measurement: Ki = 5740 nM (pChEMBL 5.239999771118164)
Descriptors: MW 405.89, ALogP 1.36, HBA 8, HBD 4, PSA 116.32, QED 0.57
Compound (SMILES): Cc1cccc2cc(-c3ccccc3)c(=O)oc12
InChIKey: PLAVSMPTDXATIE-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of radioligand from human adenosine receptor A2B expressed in CHO cell membranes by radioligand competition assay
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 236.27, ALogP 3.77, HBA 2, HBD 0, PSA 30.21, QED 0.6
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: GMCVFRQQOHKQTK-HPMMOBRVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse melanocortin receptor 4 expressed in HEK293 cells assessed as inhibition of NDP-MSH-induced cAMP accumulation incubated for 2 hrs by cAMP Alpha-screen assay based Schild analysis
Measurement: Kd = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 958.09, ALogP -0.52, HBA 10, HBD 8, PSA 286.99, QED 0.1
Compound (SMILES): CCN1CCN(CCCOc2cc3nccc(Oc4c(F)cc(NC(=O)NN5C(=O)CSC5c5c(F)cccc5F)cc4F)c3cc2OC)CC1
InChIKey: GZVQZLVAKXRTHU-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER-2 (unknown origin) using FAM-labelled peptide and ATP incubated for 10 mins by mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 728.77, ALogP 6.31, HBA 9, HBD 2, PSA 108.5, QED 0.13
Compound (SMILES): CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCN(CC(=O)NCCOCCOCCOCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)s2)o1
InChIKey: BXDZOYLPNAIDOC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TD08
Assay: Inhibition of Flag/His-tagged human MAPK15 incubated for 90 mins by TR-FRET assay
Measurement: IC50 = 79.1 nM (pChEMBL 7.099999904632568)
Descriptors: MW 869.04, ALogP 3.05, HBA 16, HBD 4, PSA 223.63, QED 0.07
Compound (SMILES): Cc1cc(N2CC(C(=O)N/N=C/c3ccc(Cl)cc3)CC2=O)cc(C)c1S(N)(=O)=O
InChIKey: VILBOPLLOHPBBF-AUEPDCJTSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Binding affinity to recombinant human CA6 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 448.93, ALogP 2.11, HBA 5, HBD 2, PSA 121.93, QED 0.54
Compound (SMILES): CC[C@H](NC(C)=O)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccc(C(=O)NC3CCNCC3)cc2s1
InChIKey: MMCZPBUBUPXIQM-VNNZRSTGSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of recombinant factor 10a (unknown origin) preincubated for 30 mins followed by chromogenic substrate addition by fluorescence assay
Measurement: Ki = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 771.99, ALogP 0.38, HBA 11, HBD 10, PSA 275.41, QED 0.04
Compound (SMILES): COc1ccc(Oc2ccc(-c3cnc(-c4cc(O)c(O)c(Br)c4Br)o3)cc2)cc1
InChIKey: JDTJCJFAEBSGOB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin)
Measurement: IC50 = 36420 nM (pChEMBL 4.440000057220459)
Descriptors: MW 533.17, ALogP 6.75, HBA 6, HBD 2, PSA 84.95, QED 0.28
Compound (SMILES): Cc1ccc2c(c1)SC(=S)N1CCN=C21
InChIKey: GMZLHKSEGJIFAH-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of recombinant human full length N-terminal GST-tagged HDAC5 expressed in baculovirus infected Sf9 cells using Boc-Lys(TFA)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 234.35, ALogP 2.45, HBA 3, HBD 0, PSA 15.6, QED 0.64
Compound (SMILES): COc1ccc(-c2oc3ccccc3c2C(=O)c2ccc(OCCN(C)Cc3ccccc3)cc2)cc1
InChIKey: KCWJROIGSAMCNO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of 3[H]-CP55940 from human recombinant CB2 receptor expressed in HEK293 cell membranes measured after 90 mins by Cheng-Prusoff equation analysis
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 491.59, ALogP 6.85, HBA 5, HBD 0, PSA 51.91, QED 0.2
Compound (SMILES): COC[C@H]1C[C@@H](c2ncc(-c3ccc4c(c3)COc3cc5c(ccc6nc([C@@H]7C[C@H]8C[C@@H]8N7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c65)cc3-4)[nH]2)N(C(=O)[C@H](NC(=O)OC)c2ccccc2)C1
InChIKey: TYKRKURWQMJOHX-FPDDLLIVSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 3a S52 infected in human HuH7 transient chimeric replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 0.018 nM (pChEMBL 10.739999771118164)
Descriptors: MW 881, ALogP 7.34, HBA 10, HBD 4, PSA 193.1, QED 0.1
Compound (SMILES): N#CC(C(=O)NCC(=O)NC1CC1)c1nc2ccc(-c3ccccc3)cc2s1
InChIKey: SHNOGRNWVUNUKY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 18000 nM (pChEMBL 4.744999885559082)
Descriptors: MW 390.47, ALogP 2.97, HBA 5, HBD 2, PSA 94.88, QED 0.68
Compound (SMILES): COc1cccc(F)c1-c1ccccc1/C=N/OCCN1CCC(C(=O)O)C1.Cl
InChIKey: AYXYVAACGRBCMO-PUZWSPMBSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT4 expressed in HEK293 cells assessed as reduction in [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA addition and measured after 4 mins by liquid scintillation counting method
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 386.42, ALogP 3.26, HBA 5, HBD 1, PSA 71.36, QED 0.43
Compound (SMILES): Cc1ccccc1[Te]Cc1ccc(S(N)(=O)=O)cc1
InChIKey: ANUQCVBWDXVQAQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 preincubated for 15 mins by measured for 10 to 100 secs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 388.95
Compound (SMILES): Cc1nc(-c2ccccc2)sc1C(=O)NCc1ccccc1F
InChIKey: UUDZPRVADGBYBR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at N-terminal Flag epitope tagged CB1 (unknown origin) expressed in HTLA cells assessed as increase of beta-arrestin recruitment by Tango assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 326.4, ALogP 4.19, HBA 3, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): CCOc1ccccc1N1CCN(CCCCCCN2C(=O)c3cccc4cccc2c34)CC1
InChIKey: FJGNCKIPBKWGFB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from recombinant human 5HT7B receptor expressed in HEK293 cells measured after 1 hr by microbeta counting method
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 457.62, ALogP 5.58, HBA 4, HBD 0, PSA 36.02, QED 0.37
Compound (SMILES): COc1cc2c(Oc3ccc(NS(=O)(=O)c4ccccc4C(F)(F)F)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: GGVWIGDCUUVFSZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) phosphorylation after 1 hr by ELISA
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 648.68, ALogP 6.01, HBA 8, HBD 1, PSA 93.23, QED 0.16
Compound (SMILES): Cc1cnc([C@]2(CNC(=O)c3cc4cc(Cl)ccc4o3)NC(=O)NC2=O)n1C
InChIKey: SPAODDWHKVLWKW-SFHVURJKSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human MMP3 using Mca-PQGL-(3-[2,4-dinitrophenyl]-L-2,3-diaminopropionyl)-AR-OH as substrate measured after 2 to 4 hrs by fluorescence analysis
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 401.81, ALogP 1.59, HBA 6, HBD 3, PSA 118.26, QED 0.57
Compound (SMILES): CC(C)Oc1cc(-c2cncc(-c3cnn(C4COC4)c3)c2)ccc1C(N)=O
InChIKey: FXMBSEOFWALADX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 378.43, ALogP 3.07, HBA 6, HBD 1, PSA 92.26, QED 0.71
Compound (SMILES): Cc1nn(-c2ccc3c(c2)CNC3)c(C)c1-c1ccc(F)cc1
InChIKey: VBZUNQYMPCKRHD-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) using pro-luciferin substrates in presence of NADPH by firefly luciferase reporter gene based P450-Glo assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 307.37, ALogP 3.9, HBA 3, HBD 1, PSA 29.85, QED 0.78
Compound (SMILES): Cc1ccc(C2CCN(CC(=O)Nc3cccc(C)c3)CC2)nc1
InChIKey: MGIQZTZYUIHPIO-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H](R)-(+)-7-OH-DPAT from human D3 receptor expressed in HEK293 cell membranes measured after 90 mins by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 323.44, ALogP 3.52, HBA 3, HBD 1, PSA 45.23, QED 0.94
Compound (SMILES): O[C@H]1CCC[C@@H]1Nc1nc(C#Cc2ccc(Cl)s2)nc2[nH]cnc12
InChIKey: LQEBSTGWBDEIFR-QWRGUYRKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from recombinant human A1 receptor expressed in CHO cell membranes
Measurement: Ki = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 359.84, ALogP 2.79, HBA 6, HBD 3, PSA 86.72, QED 0.61
Compound (SMILES): Cn1cc(-c2ccc3c(c2)CC[C@]32NC(=O)N(CC(=O)N3Cc4cc(F)ccc4OC[C@H]3C(F)(F)F)C2=O)cn1
InChIKey: VDEZYUOBIXKTHI-NVQXNPDNSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of PCAF (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 557.5, ALogP 3.27, HBA 6, HBD 1, PSA 96.77, QED 0.39
Compound (SMILES): OCCn1nc(C2CCOCC2)nc1[C@@H]1CCCCN1Cc1ccccc1
InChIKey: YZBNVGLIRLAAIK-IBGZPJMESA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16654
Assay: Binding affinity to SUMO-fused/His-tagged PDK4 (unknown origin) expressed in Escherichia coli by isothermal calorimetric titration analysis
Measurement: Kd = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 370.5, ALogP 2.89, HBA 6, HBD 1, PSA 63.41, QED 0.85
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](COP(=O)(O)O[C@H]2[C@H]1O)O[C@H]3n1cnc2c(=O)[nH]c(O)nc21
InChIKey: DYCTYFRLUMAQAW-INFSMZHSSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: 3H-cGAMP Filtration Binding Assay (HAQ STING): The compounds were serially titrated by the Hamilton STARPlus CORE in a 96-well plate (Greiner, #651201) using a 1:3 ten-point dose response format. After compound preparation, a 2.2 ug/ml working concentration of STING membrane (SEQ. ID. No. 2) was prepared by diluting concentrated membrane into assay buffer (1×PBS; Invitrogen #SH30028.02) and douncing 7× using a manual tissue homogenizer (Wheaton, #357546). 148 uL of prepared membrane was then manually added to each well of a 96-well deep-well polypropylene plate (Fisher Scientific, #12-566-121). Following membrane addition, 2 uL of either titrated test compound, DMSO control (Sigma #276855), or cold cGAMP control (prepared in-house) was added to the appropriate wells using a Biomek FX. Compound and membrane then preincubated for 60 min at RT to allow compound binding to equilibrate. Following equilibration, 8 nM of [3H] c-GAMP ligand was prepared by diluting into assay buffer, and 50 uL of this working stock was then manually added to each well of the assay plate. Plates were then incubated at RT for 60 min, and the contents of each assay plate were then filtered through a 96-well GF/B filter plate (PerkinElmer, #6005250) using a TomTec MachIII Cell Harvester equipped with 20 mM HEPES buffer (Fisher Scientific, #BP299500). The filter plates were then dried at 55° C. for 30 min using a pressurized VWR oven before 30 uL of Ultima GoldF scintillate was added to each well. Tritium levels for each reaction well were then measured using a PerkinElmer TopCount plate reader.
Measurement: EC50 = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 675.4, ALogP -2.22, HBA 20, HBD 7, PSA 323.86, QED 0.11
Compound (SMILES): CC[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(NCCCC(=O)NO)c2c(=O)n1-c1ccccc1
InChIKey: WKYDWGAPOSGMLN-KRWDZBQOSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human N-terminal GST-tagged HDAC6 (1 to 1125 residues) expressed in baculovirus infected insect cells using fluorogenic peptide p53 residues 379-382 (RHKK(Ac)AMC) as substrate measured after 1 to 2 hrs by fluorescence assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 513.56, ALogP 3.31, HBA 10, HBD 5, PSA 162.74, QED 0.11
Compound (SMILES): COc1cc2c(cc1OC)[C@H](c1ccc(Cl)cc1)N(C(=O)N1CCc3cc(OC)c(OC)cc3[C@@H]1c1ccc(Cl)cc1)CC2
InChIKey: WJDAJJOELKALOE-HEVIKAOCSA-N
Target: Heat sensitive channel TRPV3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4QYD9
Assay: Antagonist activity at recombinant rat TRPV3 expressed in HEK293 cells assessed as inhibition of thymol-induced intracellular calcium accumulation preincubated for 5 mins followed by thymol addition by Fluo-4-AM probe-based spectrofluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 633.57, ALogP 7.74, HBA 5, HBD 0, PSA 60.47, QED 0.22