lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1nc2cc(O)c(O)cc2s1)c1ccccc1Oc1ccc2cc(O)ccc2c1
InChIKey: FRSGRURBNYCMBJ-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of Dengue virus 2 NS2B-NS3 protease expressed in Escherichia coli BL21(DE3) using Boc-Gly-Arg-Arg-7-amino-4-methylcoumarin as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 444.47, ALogP 5.61, HBA 7, HBD 4, PSA 111.91, QED 0.27
Compound (SMILES): C#CCOc1cnc(/C(F)=C/c2ccc(F)c([C@]3(C)CS(=O)(=O)N(C)C(N)=N3)c2)cn1
InChIKey: WIQPRGHWWVQNAA-CPYXBQISSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of recombinant Cathepsin D (unknown origin) expressed in CHO cells preincubated for 1 hr followed by substrate addition and measured after 1 hr by FRET assay
Measurement: IC50 = 35800 nM (pChEMBL 4.449999809265137)
Descriptors: MW 447.47, ALogP 1.9, HBA 7, HBD 1, PSA 110.77, QED 0.7
Compound (SMILES): O=c1c2cnn(C3CCS(=O)(=O)C3)c2ncn1Cc1ccc(Cl)c(Cl)c1
InChIKey: PPZWUQVIYVDZNY-UHFFFAOYSA-N
Target: Fascin (SINGLE PROTEIN), Homo sapiens
UniProt: Q16658
Assay: Inhibition of GST-tagged recombinant human fascin 1 expressed in Escherichia coli BL21/DE3 assessed as inhibition of actin fiber growth pre-incubated for 30 mins before polymerized actin addition and followed by Alexa fluro 488 phalloidin addition and measured after 1 hr under dark condition
Measurement: IC50 = 734 nM (pChEMBL 6.130000114440918)
Descriptors: MW 413.29, ALogP 2.31, HBA 7, HBD 0, PSA 86.85, QED 0.66
Compound (SMILES): CCCN1C(=O)C(O)(CC(=O)c2cccc3ccccc23)c2ccccc21
InChIKey: JDPFSVSJZLGSKD-UHFFFAOYSA-N
Target: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Binding affinity to recombinant human N-terminal GST-tagged CBX7 (1 to 62 residues) expressed in Escherichia coli BL2 by SPR analysis
Measurement: Kd = 20400 nM (pChEMBL 4.690000057220459)
Descriptors: MW 359.43, ALogP 4.06, HBA 3, HBD 1, PSA 57.61, QED 0.7
Compound (SMILES): CN1CCOc2c1cnn1c(-c3ccc4cccc(NCC5CCNCC5)c4c3)nnc21
InChIKey: ZQSFRZOCLWDZFX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of N-terminal 6-His tagged human recombinant PIM3 using PIM tide (ARKRRRHPSGPPTA) as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 429.53, ALogP 3.18, HBA 8, HBD 2, PSA 79.61, QED 0.52
Compound (SMILES): Oc1ccc2c(c1)CCN(CCC(F)Cc1ccccc1)CC2
InChIKey: QREOOMDZLBVDEH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain cortex membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 313.42, ALogP 3.76, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): C=CC(=O)Nc1ccccc1CN(C(=O)Nc1cccc(C(F)(F)F)c1)C1CCN(C(C)CCC)CC1
InChIKey: YLLQDHVRMFOGBL-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of DCN1 (unknown origin) by TR-FRET assay
Measurement: IC50 < 40 nM (pChEMBL 7.3979997634887695)
Descriptors: MW 516.61, ALogP 6.52, HBA 3, HBD 2, PSA 64.68, QED 0.37
Compound (SMILES): CCNc1ccc(Cc2ccccc2)cc1CNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C.O=C(O)C(F)(F)F
InChIKey: NNPYKOUQBYDERN-UQIIZPHYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-diprenorphine from human kappa-type opioid receptor expressed in CHO cell membranes incubated for 1 hr in shaker by liquid scintillation counting method
Measurement: Ki = 408 nM (pChEMBL 6.389999866485596)
Descriptors: MW 431.58, ALogP 4.22, HBA 4, HBD 4, PSA 87.38, QED 0.41
Compound (SMILES): S=C1Sc2cc(Cl)ccc2C2=NCCN12
InChIKey: OIJOGIXKKXNSED-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human C-terminal His-tagged HDAC3 (1 to 428 residues) expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 254.77, ALogP 2.79, HBA 3, HBD 0, PSA 15.6, QED 0.66
Compound (SMILES): CC(C)c1cccc(-c2ccc(C(=O)O)cc2)c1
InChIKey: WOWUMALKAUCQIL-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Agonist activity at Gal4-LBD fused RXRgamma (unknown origin) expressed in HEK293T cells after 14 to 16 hrs by dual-Glo luciferase assay
Measurement: EC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 240.3, ALogP 4.18, HBA 1, HBD 1, PSA 37.3, QED 0.87
Compound (SMILES): O=c1oc2ccccc2c2nn(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc12
InChIKey: SPFLTRPMPWDMHB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using diC8-PI(4,5)P2 as substrate incubated for 3 hrs by fluorescence polarization assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 371.33, ALogP 2.29, HBA 8, HBD 0, PSA 125.31, QED 0.31
Compound (SMILES): CCCCC[C@H](O)c1c(/C=C/[C@@H](O)[C@@H](O)CCCC(=O)OC)nc(C)n1C
InChIKey: PLBGFBROZZUTKG-WZVLTGPMSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at ALX/FPR2 in human THP1 cells harboring NF-kB-Luc assessed as inhibition of LPS-induced NFkB signalling activation by measuring reduction in IL-12p70 secretion pretreated for 30 mins followed by LPS stimulation for 24 hrs by electrochemiluminescence assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 382.5, ALogP 2.42, HBA 7, HBD 3, PSA 104.81, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)C[C@H](C(=O)N3CCSCC3)[C@H]2c2ccc(Cl)cc2)cc1
InChIKey: OXSANGDEICDQFL-AZUAARDMSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant carbonic anhydrase 4 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 21.9 nM (pChEMBL 7.659999847412109)
Descriptors: MW 480.01, ALogP 2.66, HBA 5, HBD 1, PSA 100.78, QED 0.73
Compound (SMILES): CC(O)(c1ccc(C2(S(=O)(=O)c3ccc(F)cc3)CCCC2)cc1)C(F)(F)F
InChIKey: RWBSXNHLRLVENO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: SPA Binding Assay: The binding of potential ligands to RORγ is measured by competition with [3H] 25-hydroxycholesterol (Perkin Elmer NET674250UC) using a scintillation proximity assay (SPA) binding assay. The ligand binding domain of human RORγ (A262-S507) with an N-terminal His tag is expressed in E. coli and purified using nickel affinity chromotography. 15 ug/well RORγ (A262-S507) is incubated with test compound at varying concentrations in 3-fold serial dilution, with final concentrations ranging from 16.6 μM to 0.28 nM for 10 min at room temperature in PBS buffer (Invitrogen #14190-144) containing 0.5% fatty acid free BSA (Gemini Bio-Products, Cat. #700-107P) and 0.1% Glycerol (Sigma Cat# G5516). 10 nM of [3H] 25-hydroxycholesterol is then added, and the reaction is incubated for 10 min. 10 mg/mL of Copper-His Tag-PVT beads (Perkin Elmer cat # RPNQ0095) are added, and the mixture is incubated for 60 min. The reaction is read on a TopCount Microplate scintillation plate reader (Perkin Elmer).
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 416.44, ALogP 4.84, HBA 3, HBD 1, PSA 54.37, QED 0.57
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)C[C@H](C)N(Cc2ccc(C(=O)O)cc2)C3=O)cc(C)c1Cl
InChIKey: HNUBBEAILIGAPO-QFIPXVFZSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Fluorescence Polarization Anisotropy Competition Assay: Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, black, flat-bottom plates (Greiner Bio-one, Monroe, N.C., USA). The assay was run using either a fluorescein isothiocyanate-labeled BH3 peptide derived from Bak (FITC-AHx-GQVGRQLAIIGDDINR-NH2) or a fluorescein isothiocyanate-labeled BH3 peptide derived from Bim (FITC-AHx-EARIAQELRRIGDEFNETYTR-NH2) that were purchased from GenScript (Piscataway, N.J.) at >95% purity and used without further purification. 10 nM FITC-Bak peptide and 15 nM recombinant Mcl-1 (residues 172-327) were added to assay buffer (3 mM dithiothreitol, 50 mM NaCl, 20 mM Tris, pH 7.5). The Bim based assay was run with 1 nM FITC-Bim peptide and 1.5 nM recombinant Mcl-1 (residues 172-327) added to assay buffer (20 mM TRIS pH 7.5, 50 mM NaCl, 3 mM DTT, 0.01% CHAPS). For selectivity assays, 40 nM Bcl-2 (residues 1-207A96T,G110R, Î35-91, replaced with Bcl-xL35-50) or 4 nM Bcl-xL (residues 1-209, loop 45-86 deleted) were incubated with 10 nM FITC-Bak in assay buffer.
Measurement: Ki < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 673.64, ALogP 8.34, HBA 6, HBD 1, PSA 89.59, QED 0.16
Compound (SMILES): Cc1ccc2nc(N3CCC(NC4CCOCC4)CC3)c(-c3nc(C)no3)cc2c1
InChIKey: JHRCZIKHMOJCKF-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at GAL4-VP16-fused MOR (unknown origin) expressed in human U2OS cells assessed as inhibition of DAMGO-induced beta-arrestin migration preincubated for 30 mins followed by agonist addition and measured after 3 hrs by PathHunter assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 407.52, ALogP 3.64, HBA 7, HBD 1, PSA 76.31, QED 0.71
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)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]1CCCN1C(=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(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)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=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: ZXLIEHIPJRPSCE-LKILDZQOSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Displacement of [125I]-labeled human calcitonin from human calcitonin receptor expressed in BHK tkts13 whole cells incubated for 60 mins by scintillation proximity assay
Measurement: IC50 = 0.478 nM (pChEMBL 9.319999694824219)
Descriptors: MW 3726.29
Compound (SMILES): CC(=O)Nc1ccc(C(=O)OCC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)cc1
InChIKey: GVHZDSHDWRCEKJ-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of recombinant full length human TrkB transfected in CHO cells assessed as inhibition of NGF-stimulated calcium influx by FLIPR assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 434.5, ALogP 3.92, HBA 6, HBD 2, PSA 102.32, QED 0.57
Compound (SMILES): CCCCCCCCCCCCNC(=S)NCCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CCC(=O)NCC(=O)NCCCC[C@@H](C(N)=O)NC1=O
InChIKey: MJPLLQALEKMINY-DTXPUJKBSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human SIRT1 deacetylase activity using H2N-HK-[Nepsilon-acetyl-lysine]-LM-COOH as substrate measured after 10 mins by HPLC analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 853.15, ALogP 0.06, HBA 9, HBD 12, PSA 303.65, QED 0.03
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)NCP(=O)(O)O)c(OCC)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc(OC)cc1
InChIKey: DASPIDBDCDSNEY-IXCJQBJRSA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 744.74, ALogP 4.23, HBA 10, HBD 5, PSA 223.04, QED 0.03
Compound (SMILES): CNC(=O)C[C@@H]1C[C@@H](c2ccc(F)c(F)c2)[C@H](NC(=O)c2cc(-c3c(Cl)cnn3C)c(Cl)o2)CN1
InChIKey: SXDPQGRNHSLZPC-ZJNRKIDTSA-N
Target: Ribosomal protein S6 kinase alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15418
Assay: Inhibition of RSK1 (unknown origin) by mobility shift assay
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 526.37, ALogP 3.65, HBA 6, HBD 3, PSA 101.19, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)N3CCSCC3)cc2-c2cccc(Cl)c2)cc1
InChIKey: YLMNREJKXSQVHX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin) using arachidonic acid as substrate incubated for 10 mins by Ellman's reagent based COX-1/COX-2 ELISA assay
Measurement: IC50 = 29350 nM (pChEMBL 4.53000020980835)
Descriptors: MW 462.98, ALogP 3.03, HBA 6, HBD 1, PSA 98.29, QED 0.64
Compound (SMILES): C[C@@H]1CCCCn2ncc(-c3nc(Nc4ccc(N5CCN(C)CC5)cn4)ncc3F)c21
InChIKey: UHCMUGYUWQCODZ-MRXNPFEDSA-N
Target: CDK1/Cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant full length GST-tagged CDK1/Cyclin A2 expressed in sf9 insect cells 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 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 436.54, ALogP 3.66, HBA 8, HBD 1, PSA 75, QED 0.67
Compound (SMILES): C/C1=C\C[C@H](O)/C(C)=C/[C@H]2OC(=O)[C@@H](C)[C@@H]2CC1
InChIKey: RLHPCSSGTQNSJN-FOMNRLOISA-N
Target: Taste receptor type 2 member 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYW0
Assay: Competitive-antagonist activity at recombinant human N-terminal rat ST3 receptor-fused TAS2R10 expressed in HEK293T cells co-expressing Galpha16gust44 assessed as inhibition of strychnine-induced increase in intracellular calcium level by measuring strychnine EC50 at 10 uM by FLIPR assay (Rvb = 0.39 +/- 0.09 uM)
Measurement: EC50 = 2740 nM (pChEMBL 5.559999942779541)
Descriptors: MW 250.34, ALogP 2.6, HBA 3, HBD 1, PSA 46.53, QED 0.53
Compound (SMILES): NC(=O)c1cnc2ccc(-c3c(-c4ccc(F)cc4)ncn3CC(F)F)nn12
InChIKey: NFBPYNYPYRTHSU-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbetaR1 in TGFbeta-stimulated mink Mv1Lu cells assessed as reduction in SMAD nuclear translocation preincubated for 1 hr followed by TGFbeta-stimulation for 15 mins by array scan based method
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 386.34, ALogP 2.76, HBA 6, HBD 1, PSA 91.1, QED 0.57
Compound (SMILES): CCCCC1CCCN1C(=O)[C@@H]1CCC[C@H](c2cccc(-n3ncc(C(=O)O)c3C3CC3)c2)C1
InChIKey: UHBPMQISVQNVGD-PDOMDSBESA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to recombinant human KEAP1 Kelch domain (321 to 609 residues) expressed in Escherichia coli BL21 (DE3) by surface plasmon resonance analysis
Measurement: Kd = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 463.62, ALogP 5.9, HBA 4, HBD 1, PSA 75.43, QED 0.53
Compound (SMILES): N[C@@]1(C(=O)O)CCC[C@@H]1CCCB(O)O
InChIKey: HBEGNHDSKKYWSU-APPZFPTMSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition Assay of Arginase: Inhibition of arginase I (ARG I) and arginase II (ARG II) by Formula I or Formula II compounds is followed spectrophotometrically at 530 nm. The compound to be tested was dissolved in DMSO at an initial concentration 50-fold greater than its final concentration in the cuvette. 10 μl of the stock solution was diluted in 90 μl of the assay buffer that comprises 0.1M sodium phosphate buffer containing 130 mM NaCl, pH 7.4, to which is added ovalbumin (OVA) at a concentration of 1 mg/ml. Solutions of arginase I and II were prepared in 100 mM sodium phosphate buffer, pH 7.4 containing 1 mg/ml of OVA to give an arginase stock solution at a final concentration of 100 ng/ml. To each well of a 96-well microtiter plate was added 40 μl of enzyme, 10 μl of an inventive compound and 10 μl of enzyme substrate (L-arginine+manganese sulfate). For wells that were used as positive controls, only the enzyme and its substrate were added, while wells used as negative controls contained only manganese sulfate. After incubating the microtiter plate at 37° C. for 60 minutes, 150 μl of a urea reagent obtained by combining equal proportions (1:1) of reagents A and B is added to each well of the microtiter plate to stop the reaction. The urea reagent is made just before use by combining Reagent A (10 mM o-phthaldialdehyde, and 0.4% polyoxyethylene (23) lauryl ether (w/v) in 1.8 M sulfuric acid) with Reagent B (1.3 mM primaquine diphosphate, 0.4% polyoxyethylene (23) lauryl ether (w/v), 130 mM boric acid in 3.6 mM sulfuric acid). After quenching the reaction mixture, the microtiter plate is allowed to stand for an additional 10 minutes at room temperature to allow the color to develop. The inhibition of arginase was computed by measuring the optical density (OD) of the reaction mixture at 530 nm and normalizing the OD value to percent inhibition observed in the control. The normalized OD is then used to generate a dose-response curve by plotting the normalized OD values against log [concentration] and using regression analysis to compute the IC50 values.
Measurement: IC50 = 625 nM (pChEMBL 6.199999809265137)
Descriptors: MW 215.06
Compound (SMILES): NS(=O)(=O)CCNC(=O)/C(Cc1ccc(O)cc1)=N/OC1CCCCO1
InChIKey: TVSBFABKPKRLPK-XMHGGMMESA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 expressed in Escherichia coli GOLD BL21 (DE3) by stopped-flow CO2 hydration assay
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 385.44, ALogP 0.24, HBA 7, HBD 3, PSA 140.31, QED 0.43
Compound (SMILES): Nc1ncnc2c1c(OC(F)F)nn2[C@H]1C[C@H](O)[C@@H](COS(N)(=O)=O)O1
InChIKey: FOBNRLCTUZWQPI-KVQBGUIXSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Enzyme Assay: The total volume of the ATG7 enzymatic assay is 50 μL and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 0.01% Tween-20, 25 mM NaCl, 5 mM MgCl2, 10 μM ATP, 250 μM GSH, 5 nM ATG3-GST, 5 nM Flag-Gabarap, 100 μM TCEP and 0.15 nM recombinant human His-ATG7 enzyme. The enzymatic reaction mixture, with and without inhibitor, was incubated at 24° C. for 105 min in a 384-well plate before termination with 25 μM of Stop/Detection buffer (0.1M HEPES Hemisodium pH 7.5, 0.05% Tween20, 20 mM EDTA, 410 mM KF, 0.53 nM Europium-Cryptate labeled monoclonal anti-Flag M2 Antibody (CisBio International) and 8.125 μg/ml PHYCOLINK goat anti-GST allophycocyanin (XL-APC) antibody (Prozyme)). After incubation for 2 hours at 24° C., quantification of FRET is performed on the Pherostar (BMG Labtech). Percentage inhibition values at a single concentration or enzyme inhibition (IC50) values are determined from those curves. One skilled in the art will appreciate that the values generated either as percentage inhibition at a single concentration or IC50 values are subject to experimental variation.
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 396.33, ALogP -1.12, HBA 11, HBD 3, PSA 177.7, QED 0.54
Compound (SMILES): c1ccc(C(c2ccccc2)c2nnnn2CCN2CCN(c3ncccn3)CC2)cc1
InChIKey: SFRTVYWULBUPNB-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]-5-norepinephrine reuptake in human NET expressed in HEK293 cells by liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.53, ALogP 2.47, HBA 8, HBD 0, PSA 75.86, QED 0.45
Compound (SMILES): O=C(O)c1ccc(OCc2cccc(Cl)c2)cc1
InChIKey: QMXPJNHJNFUZAT-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human Gal4-DBD fused RXRalpha LBD expressed in HEK293T cells after 12 to 14 hrs by luciferase reporter gene assay
Measurement: EC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 262.69, ALogP 3.62, HBA 2, HBD 1, PSA 46.53, QED 0.92
Compound (SMILES): COc1cc(CN2C(=O)c3ccc(Cl)cc3NC(=O)[C@H]2Cc2ccccn2)ccc1C(=O)Nc1ccc(C)cn1
InChIKey: DEXMPVQPCRRCQL-RUZDIDTESA-N
Target: Toxin B (SINGLE PROTEIN), Clostridioides difficile
UniProt: P18177
Assay: Inhibition of C-terminal 6-His tagged recombinant Clostridium difficile toxin B glucosyltransferase domain assessed as reduction in UDP-glucose hydrolysis activity using UDP-glucose substrate and ADP Alexa633 tracer incubated for 3 hrs by fluorescence polarization assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 556.02, ALogP 4.91, HBA 6, HBD 2, PSA 113.52, QED 0.34
Compound (SMILES): C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey: KSBSLJKYJXTATP-WCAVRKLYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DPN from recombinant human mu opioid receptor expressed in CHO-K1 cell membranes by radioligand binding assay
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 367.49, ALogP 3.94, HBA 3, HBD 2, PSA 60.77, QED 0.81
Compound (SMILES): Cl.O=[N+]([O-])c1ccc(-n2cc(COc3ccc(/C=N/Nc4c5c(nc6ccccc46)CCCC5)cc3)nn2)cc1
InChIKey: DXQUNCZWEGOEBT-KZALGFBESA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate pre-incubated for 20 mins before substrate addition and measured for 180 secs by spectrophotometry based Ellman's method
Measurement: IC50 = 25.6 nM (pChEMBL 7.590000152587891)
Descriptors: MW 519.57, ALogP 5.63, HBA 9, HBD 1, PSA 120.36, QED 0.16
Compound (SMILES): Cl.Nc1ncc(-c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)[nH]1
InChIKey: PXAIBELDQYOOGF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-methylspiperone from human D2 long receptor expressed in HEK293 cells measured after 1 hr by liquid scintillation counter method
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 338.39, ALogP 2.85, HBA 5, HBD 2, PSA 93.77, QED 0.6
Compound (SMILES): O=C(NCc1ncccc1Cl)c1nc(CCNCc2nc3ccccc3[nH]2)sc1Cl
InChIKey: FAJPCWJOVZXPHP-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Binding affinity to C-terminal FLAG-tagged human ferroportin expressed in Pichia pastoris assessed as reduction in inhibition of binding of TMR-hepcidin to Fpn incubated for 90 mins by fluorescence polarization assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 461.38, ALogP 3.98, HBA 6, HBD 3, PSA 95.59, QED 0.35
Compound (SMILES): CCCc1ccc(OCC(=O)N(CC(=O)Nc2ccc(S(C)(=O)=O)cc2)C(C)C)cc1
InChIKey: JDTPAPCDHPQTGX-UHFFFAOYSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of human caspase-like activity of 20S constitutive proteasome preincubated for 15 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.57, ALogP 3.3, HBA 5, HBD 1, PSA 92.78, QED 0.6
Compound (SMILES): CS(=O)(=O)c1cc(CNC(=O)c2cncc3c2cnn3-c2ccc(F)cc2)ccn1
InChIKey: DCHROQCNJDJPGN-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 425.45, ALogP 2.29, HBA 7, HBD 1, PSA 106.84, QED 0.53
Compound (SMILES): COc1ccc2c3c1O[C@H]1/C(=N\OCC(=O)NCCCOCCOCCOCCCNC(=O)CCCCCn4cc(C(=O)c5cccc6ccccc56)c5ccccc54)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314
InChIKey: GDFPYGPWCSOFMQ-IVSSTLNUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]HS-665 from KOR in guinea pig brain membranes after 60 mins by liquid scintillation analysis
Measurement: Ki = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 958.17, ALogP 6.51, HBA 13, HBD 3, PSA 171.41, QED 0.03
Compound (SMILES): Cc1cc(-c2cnc(N)c3c(-c4ccc5scnc5c4)csc23)n(C)n1
InChIKey: BPKSNNJTKPIZKR-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Inhibition of recombinant human RIP3 kinase domain (1 to 328 residues) expressed in baculovirus expression system by fluorescence polarization assay
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 377.5, ALogP 4.86, HBA 7, HBD 1, PSA 69.62, QED 0.48
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(F)c(C(=O)NC4CCOCC4)cc3OCCO)nc2N1C1CCCC1
InChIKey: MVYFNZROIDKPOZ-JOCHJYFZSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of recombinant human GST-tagged PLK3 (58 to 340 residues) expressed in baculovirus expression system using ser/thr 16 as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 84.8 nM (pChEMBL 7.070000171661377)
Descriptors: MW 556.64, ALogP 3.14, HBA 9, HBD 3, PSA 129.15, QED 0.43
Compound (SMILES): Cc1c(NC(=O)c2ccc(C3CC3)cc2F)cc(F)cc1-c1ncnc(N)c1OCCN(C)C(=O)/C=C/CN(C)C
InChIKey: DHJCGFVGYFYJTG-AATRIKPKSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human B cells assessed as reduction in anti-IgM/IL4-stimulated CD69 expression on B cells preincubated for 60 mins followed by anti-IgM antibody/IL4 stimulation and measured after 16 hrs by flow cytometry
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 564.64, ALogP 4.4, HBA 7, HBD 2, PSA 113.68, QED 0.33
Compound (SMILES): O=C(c1ccc(-c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2)s1)c1cc(F)c(F)c(O)c1F
InChIKey: BKLGSTICODUCKD-UHFFFAOYSA-N
Target: Estradiol 17-beta-dehydrogenase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51658
Assay: Inhibition of mouse liver homogenate 17beta-HSD2 using [3H]-E2 as substrate in presence of NAD+ by radio-HPLC analysis
Measurement: IC50 = 27.3 nM (pChEMBL 7.559999942779541)
Descriptors: MW 507.49, ALogP 5.71, HBA 5, HBD 2, PSA 83.47, QED 0.2
Compound (SMILES): CCCN1C[C@@H](O)[C@H](O)[C@@H](C(=O)O)C1
InChIKey: RNWXBQBXRPVHBZ-XLPZGREQSA-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 = 61220 nM (pChEMBL 4.210000038146973)
Descriptors: MW 203.24, ALogP -0.87, HBA 4, HBD 3, PSA 81, QED 0.56
Compound (SMILES): NNC(=O)c1sc2cccc(Cl)c2c1Cl
InChIKey: HSSHUDKWJRJKPV-UHFFFAOYSA-N
Target: Endonuclease 8-like 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96FI4
Assay: Inhibition of NEIL1 (unknown origin) using Sp/Gh substrate incubated for 40 mins by TAMRA fluorescence-based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 261.13, ALogP 2.81, HBA 3, HBD 2, PSA 55.12, QED 0.47
Compound (SMILES): O=C(NCc1ccccn1)c1cnn(CCNCc2nc3ccccc3[nH]2)c1
InChIKey: TXGFLFLQOYQXPH-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHI9
Assay: Inhibition of ferroportin in mouse J774 cells assessed as reduction in binding of hepcidin to ferroportin pre-incubated for 15 mins before TMR-hepcidin addition and further incubated for 2 hrs by fluorescence based hepcidin internalization assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 375.44, ALogP 1.87, HBA 6, HBD 3, PSA 100.52, QED 0.41
Compound (SMILES): CS(=O)(=O)c1cc(-c2ccccc2)cc(S(=O)(=O)c2ccc(CN)s2)c1
InChIKey: ADIBEGOVRYXDOX-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human C-terminal His10-tagged LOXL2 (Met1 to Gln774 residues) expressed in mouse NS0 cells using cadaverine hydrochloride as substrate preincubated for 20 mins followed by substrate addition by ROS-Glo assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 407.54, ALogP 3.11, HBA 6, HBD 1, PSA 94.3, QED 0.7
Compound (SMILES): C=CC(=O)NC12CCC(Nc3ncnc(N)c3-c3ccc(Oc4ccccc4)cc3)(C1)C2
InChIKey: HUTWTQPPEUTJLD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells at -80 mV holding potential by HPLC analysis
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 427.51, ALogP 4.3, HBA 6, HBD 3, PSA 102.16, QED 0.49
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1cccc(F)c1C(=O)O)c(=O)n2C
InChIKey: NGLLZVXEXYETPR-OAHLLOKOSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9 (unknown origin) using Gly-Pro-AMC as substrate preincubated for 15 mins followed by substrate addition measured at 60 secs interval for 20 mins by fluorometic method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 468.49, ALogP 0.73, HBA 9, HBD 2, PSA 128.38, QED 0.53
Compound (SMILES): COc1cc(C(=O)N2C[C@@H](n3cc(C4CC4)nn3)C[C@H]2C(=O)N[C@H]2CCCC[C@@H]2c2ccccc2)ccc1CN
InChIKey: AYVQDWAWTUYBGU-RVUATISTSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 542.68, ALogP 3.92, HBA 7, HBD 2, PSA 115.37, QED 0.45
Compound (SMILES): COP(=O)(Nc1nn(-c2ccc(-c3cc4nc(C)cc(N)n4n3)cc2)cc1C(=O)O)c1ccc(C)cc1C
InChIKey: DGOTYTQLPLGHOO-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (isolate Con1) (HCV)
UniProt: Q9WMX2
Assay: Inhibition of HCV genotype 1b Con1 NS5B RNA dependent RNA polymerase
Measurement: IC50 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 531.51, ALogP 4.36, HBA 9, HBD 3, PSA 149.66, QED 0.26
Compound (SMILES): N#Cc1cnc2ccc(NC(=O)C3CSSC3)cc2c1Nc1ccc(OCc2cccc(F)c2)c(Cl)c1
InChIKey: XSGCQHSBQMZVQA-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: Kinase assay: KINOMEscan is based on a competition binding assay that quantitatively measures the ability of a compound to compete with an immobilized, active-site directed ligand. The assay is performed by combining three components: DNA-tagged kinase; immobilized ligand; and a test compound. The ability of the test compound to compete with the immobilized ligand is measured via quantitative PCR of the DNA tag.For most assays, kinase-tagged T7 phage strains were prepared in an E. coli host derived from the BL21 strain. E. coli were grown to log-phase and infected with T7 phage and incubated with shaking at 32° C. until lysis. The lysates were centrifuged and filtered to remove cell debris. The remaining kinases were produced in HEK-293 cells and subsequently tagged with DNA for qPCR detection. Streptavidin-coated magnetic beads were treated with biotinylated small molecule ligands for 30 minutes at room temperature to generate affinity resins for kinase assays. The liganded beads were blocked with excess biotin and washed with blocking buffer (SeaBlock (Pierce), 1% BSA, 0.05% Tween 20, 1 mM DTT) to remove unbound ligand and to reduce nonspecific binding. Binding reactions were assembled by combining kinases, liganded affinity beads, and test compounds in 1× binding buffer (20% SeaBlock, 0.17×PBS, 0.05% Tween 20, 6 mM DTT). All reactions were performed in polystyrene 96-well plates in a final volume of 0.135 ml. The assay plates were incubated at room temperature with shaking for 1 hour and the affinity beads were washed with wash buffer (1×PBS, 0.05% Tween 20). The beads were then re-suspended in elution buffer (1×PBS, 0.05% Tween 20, 0.5 M non-biotinylated affinity ligand) and incubated at room temperature with shaking for 30 minutes. The kinase concentration in the eluates was measured by qPCR.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 551.07, ALogP 7.17, HBA 7, HBD 2, PSA 87.04, QED 0.24
Compound (SMILES): CCc1ccc2nc(N3CCC(N[C@@H]4CCOC4)CC3)c(-c3nc(C)no3)cc2c1
InChIKey: XCHRRQAQQMSBHL-LJQANCHMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at GAL4-VP16-fused DOR (unknown origin) expressed in human U2OS cells assessed as inhibition of DAMGO-induced beta-arrestin migration preincubated for 30 mins followed by agonist addition and measured after 3 hrs by PathHunter assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.52, ALogP 3.5, HBA 7, HBD 1, PSA 76.31, QED 0.69
Compound (SMILES): C=CCCn1cc(-c2ccc(Cl)c(C(=O)N3CCOCC3)c2)c2cc[nH]c2c1=O
InChIKey: NRTSFXVZIHRSAM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant His-tagged BRD4 bromodomain 1 (unknown origin) after 10 mins by TR-FRET assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 411.89, ALogP 3.7, HBA 4, HBD 1, PSA 67.33, QED 0.65
Compound (SMILES): CCC(=O)N1CC[C@H](Nc2ncnc3c2nc(-c2cnn(CC)c2C)n3C)C1
InChIKey: XZTVMQMWAPLTFI-ZDUSSCGKSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 382.47, ALogP 1.98, HBA 8, HBD 1, PSA 93.76, QED 0.73
Compound (SMILES): N#Cc1ccc2ncc(-c3ncc4c(n3)n(C3CCOCC3)c(=O)n4C[C@H](O)CO)n2c1
InChIKey: FCKNVXBXHSCRPN-HNNXBMFYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human GST-tagged JAK1 (866 to 1154 residues) expressed in baculovirus expression system using PolyGT-Biotin as substrate measured after 3 to 20 hrs by HTRF assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 435.44, ALogP 0.48, HBA 11, HBD 2, PSA 143.49, QED 0.46
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(c5ccccc5Cl)CC4)cc3)[nH]c2c1=O
InChIKey: FURWACNBACDVKI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human A1 adenosine receptor expressed in CHO cell membranes measured after 90 mins in presence of adenosine deaminase by liquid scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 529.02, ALogP 2.65, HBA 7, HBD 2, PSA 124.16, QED 0.4
Compound (SMILES): COc1cccc(-c2cccc(Oc3cc(=O)n(O)c(=O)n3C)c2)c1
InChIKey: AFVAUXLUQAJYIZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of full length recombinant HIV1 reverse transcriptase assessed as reduction in RNA 5'-end directed cleavage using HTS3 substrate
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 340.34, ALogP 2.25, HBA 7, HBD 1, PSA 82.69, QED 0.74
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNC(=O)OCc1ccccc1
InChIKey: KYPRTXHJJCGCSW-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of anti 6His antibody-labeled terbium cryptate binding to human wild-type full-length 6His-tagged d2-labeled STING measured after 4 hrs by HTRF assay
Measurement: IC50 = 582.1 nM (pChEMBL 6.239999771118164)
Descriptors: MW 533.59, ALogP 3.24, HBA 9, HBD 3, PSA 155.39, QED 0.25
Compound (SMILES): O=C(c1ccc(-c2ccccc2NS(=O)(=O)c2ccc(Cl)nc2)s1)c1cc(F)c(F)c(O)c1F
InChIKey: ZDKXTKFNOBVVDR-UHFFFAOYSA-N
Target: Estradiol 17-beta-dehydrogenase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51658
Assay: Inhibition of mouse liver homogenate 17beta-HSD2 using [3H]-E2 as substrate in presence of NAD+ by radio-HPLC analysis
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 524.93, ALogP 5.62, HBA 6, HBD 2, PSA 96.36, QED 0.19
Compound (SMILES): O=C(Nc1cc2cc[nH]c2cn1)c1ccc(F)c(F)c1
InChIKey: UFSSPWKRRYZAMJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of Sprague-Dawley rat liver MAO-A using p-tyramine as substrate preincubated for 15 mins and measured after 45 mins by resorufin-based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 273.24, ALogP 3.09, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)c2cccc(c2)-c2cccc3c(c[nH]c23)C[C@@H]1C(N)=O
InChIKey: IGRZOKIVRZOBLQ-XHPANXIASA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of human fibronectin binding to human Integrin alpha2b beta3 receptor incubated for 1 hr by ELISA
Measurement: IC50 = 5804 nM (pChEMBL 5.239999771118164)
Descriptors: MW 794.87, ALogP -0.13, HBA 8, HBD 10, PSA 294.79, QED 0.06
Compound (SMILES): COCC(=O)N(C)C1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)C1
InChIKey: CDRLHWIKGPKRAF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 521.65, ALogP 2.75, HBA 9, HBD 1, PSA 99.71, QED 0.4
Compound (SMILES): COc1ccc(NC(=O)c2nc3c(s2)CN(C)CC3)c(C(=O)Nc2ccc(Cl)cn2)c1
InChIKey: USJGYEQJWLDDDM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa using S-2222 as substrate preincubated for 30 mins followed by substrate addition and measured for 20 mins
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 457.94, ALogP 3.69, HBA 7, HBD 2, PSA 96.45, QED 0.61
Compound (SMILES): Cc1cc(-c2cc(NS(C)(=O)=O)ccc2Oc2ccc(F)cc2F)n2cc[nH]c(=O)c12
InChIKey: TUCHTTDWMYZUFS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRKVGG-K-Biotin binding to N-terminal His6-tagged BRD4 bromodomain 2 (344 to 455 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by biotin-labeled H4 peptide addition and measured after 10 mins by Alphascreen assay
Measurement: IC50 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 445.45, ALogP 4.05, HBA 5, HBD 2, PSA 92.67, QED 0.48
Compound (SMILES): N#Cc1ccc(S(=O)(=O)Nc2ccc(-c3ccc(C(=O)c4cc(F)c(F)c(O)c4F)s3)cc2)cc1
InChIKey: JXUNVJWFIFYSLS-UHFFFAOYSA-N
Target: Estradiol 17-beta-dehydrogenase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51658
Assay: Inhibition of mouse liver homogenate 17beta-HSD2 using [3H]-E2 as substrate in presence of NAD+ by radio-HPLC analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 514.51, ALogP 5.44, HBA 6, HBD 2, PSA 107.26, QED 0.26
Compound (SMILES): CCc1cccc(N2CCNCC2)c1Cl
InChIKey: CKRMQSOTIYEXQI-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human dopamine D4.4 receptor expressed in HEK293 cell membranes incubated for 1 hr by liquid scintillation counting analysis
Measurement: Ki = 316 nM (pChEMBL 6.5)
Descriptors: MW 224.74, ALogP 2.31, HBA 2, HBD 1, PSA 15.27, QED 0.83
Compound (SMILES): COc1cc(N(CC2CC2)c2ccc(F)c3ccccc23)cnc1C(=O)[C@H]1C[C@@H]1C(=O)O
InChIKey: WTRVUWXJDQYQJK-OALUTQOASA-N
Target: Leukotriene C4 synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16873
Assay: Inhibition of recombinant human N-terminal His6-tagged LTC4S expressed in in Pichia pastoris X33 assessed as inhibition of EXC4 formation using EXA4 as substrate preincubated for 10 mins followed by substrate addition and measured after 1 min by EIA
Measurement: IC50 < 25 nM (pChEMBL 7.6020002365112305)
Descriptors: MW 434.47, ALogP 4.83, HBA 5, HBD 1, PSA 79.73, QED 0.51
Compound (SMILES): Fc1cccc2c1C(C1CCN(c3nccs3)CC1)n1cncc1-2
InChIKey: WOALNEUXJJGUMC-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO in human HeLa cells using tryptophan as substrate measured after 48 hrs in presence of INF gamma microplate reader analysis
Measurement: IC50 = 571 nM (pChEMBL 6.239999771118164)
Descriptors: MW 340.43, ALogP 3.97, HBA 5, HBD 0, PSA 33.95, QED 0.71
Compound (SMILES): COC(=O)c1[nH]c2ccc(Cl)cc2c1C(=O)c1cc(OC)c(O)c(OC)c1
InChIKey: PJMCONKSUHUFFN-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of DENV2 NS2B-NS3 serine protease expressed in human Huh7 cells after 3 days by Phospha-Light SEAP reporter gene Assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 389.79, ALogP 3.56, HBA 6, HBD 2, PSA 97.85, QED 0.51
Compound (SMILES): CC(C)=CCc1cc(/C=C/C(=O)O)ccc1NC(=O)CCc1ccccc1
InChIKey: YBXLQOBTRHFZQO-RVDMUPIBSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) assessed as reduction in S-tetralol catalyzed oxidation in presence of NADPH by fluorescence assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 363.46, ALogP 4.86, HBA 2, HBD 2, PSA 66.4, QED 0.52
Compound (SMILES): Nc1nc(C(=O)NNC(=S)Nc2ccccc2)nn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: FVXJSGNVKFSEIK-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase-9 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 40.2 nM (pChEMBL 7.400000095367432)
Descriptors: MW 432.49, ALogP 0.13, HBA 8, HBD 5, PSA 170.05, QED 0.28
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3c(C)nnn3C3CCNCC3)n2)c1
InChIKey: CIBHWLGHOAYWGR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of BRD3 N-terminal bromodomain 1 (unknown origin) expressed in Escherichia coli Bl21(DE3) by alpha-screen assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 363.47, ALogP 3.33, HBA 7, HBD 2, PSA 80.55, QED 0.74
Compound (SMILES): Cc1cc(=O)n2nc(SCc3ccc(F)cc3)nc2[nH]1
InChIKey: UAWDRWOANYZGFE-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant His-tagged cMET expressed in baculovirus expression system reduction in phosphorylation using tyrosine 6 peptide as substrate after 60 mins FRET based Z'-LYTE assay
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 290.32, ALogP 2.16, HBA 5, HBD 1, PSA 63.05, QED 0.75
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3cc(NS(=O)(=O)c4cccc5nonc45)ccc3o2)cc1)c1ccc(Cl)s1
InChIKey: ZBYCFLJRUHMDEN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human PTPN2 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 588.05, ALogP 5.35, HBA 10, HBD 2, PSA 157.29, QED 0.25
Compound (SMILES): Nc1nc2c(ncn2[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: XRILCFTWUCUKJR-WUAMDXCGSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of recombinant human STING haplotype G230A/R293Q mutant 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 674.42, ALogP -2.34, HBA 20, HBD 7, PSA 329.65, QED 0.11
Compound (SMILES): O=c1cc(N[C@H]2C[C@@H](N3CCN(c4nccc5ccccc45)CC3)C2)c2ccccc2o1
InChIKey: BEOVKUPOSOHJTC-BGYRXZFFSA-N
Target: DNA gyrase subunit A (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AES4
Assay: Inhibition of Escherichia coli ATCC 25922 DNA gyrase A assessed as reduction in enzyme-mediated supercoiling of relaxed pBR322 DNA by ethidium bromide staining based gel electrophoresis method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 426.52, ALogP 4.11, HBA 6, HBD 1, PSA 61.61, QED 0.5
Compound (SMILES): C[C@H]1CCN(S(=O)(=O)c2cc(NC(=O)Cn3ccnn3)ccc2Br)C1
InChIKey: TYCCKRHDRVLRNM-NSHDSACASA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647-labeled ligand from BRD4 BD1 Y390A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 428.31, ALogP 1.71, HBA 6, HBD 1, PSA 97.19, QED 0.78
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1
InChIKey: DLISTLYUFVETPG-YPCZXWAUSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Competitive irreversible inhibition of CDK7/cyclinH/MAT1 (unknown origin) using 5-FAM YSPTSPSYSPTSPSYSPTSPSKKKK as substrate
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 572.11, ALogP 5.49, HBA 6, HBD 4, PSA 115.04, QED 0.2
Compound (SMILES): O=c1oc2ccccc2c2nn(CN3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)cc12
InChIKey: ASBPXYDMJRHBDH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using diC8-PI(4,5)P2 as substrate incubated for 3 hrs in presence of ATP by fluorescence polarization assay
Measurement: IC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 458.93, ALogP 2.76, HBA 7, HBD 0, PSA 88.65, QED 0.44
Compound (SMILES): Cn1cc(-c2cc(F)c(C(=O)N[C@@H]3CCN(C#N)C3)c(F)c2)cn1
InChIKey: XGIWRPWCYIUSKL-GFCCVEGCSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of human USP30 catalytic domain (57 to 517 residues) using ubiquitin-rhodamine 110 as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence intensity kinetic assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 331.33, ALogP 1.65, HBA 5, HBD 1, PSA 73.95, QED 0.87
Compound (SMILES): Cl.Cn1cc2c(nc(NCC3CCC(CN)CC3)n3nc(-c4ccco4)nc23)n1
InChIKey: CPZBOFFLEUDWJN-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase by [alpha-32P]ATP based method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 380.46, ALogP 2.45, HBA 9, HBD 2, PSA 112.09, QED 0.55
Compound (SMILES): C=CC(=O)N1CC/C(=C\c2ccc(F)c([N+](=O)[O-])c2)C(=O)/C(=C/c2ccc(F)c([N+](=O)[O-])c2)C1
InChIKey: SCKXBVLYWLLALY-CZCYGEDCSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase-3 (unknown origin) by microplate reader analysis
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 469.4, ALogP 4.24, HBA 6, HBD 0, PSA 123.66, QED 0.37
Compound (SMILES): O=C(NO)c1ccc(Cn2c(=O)n(CCc3ccccc3)c(=O)c3ccc(O)cc32)cc1
InChIKey: IEKXZXBEZOPWQF-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human full-length recombinant HDAC8 expressed in baculovirus infected Sf9 insect cells using fluorogenic peptide RHKAcKAc as substrate after 2 hrs
Measurement: IC50 = 2751 nM (pChEMBL 5.559999942779541)
Descriptors: MW 431.45, ALogP 2.28, HBA 7, HBD 3, PSA 113.56, QED 0.32
Compound (SMILES): O=C(NCC1CCCCC1)c1nc2ccccc2s1
InChIKey: KBMFEWDFUMRYOI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at N-terminal Flag epitope tagged CB2 (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 274.39, ALogP 3.61, HBA 3, HBD 1, PSA 41.99, QED 0.93