lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NC1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1)c1ccncc1
InChIKey: YZSBTYZIRUQYNJ-VKAVYKQESA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: FAAH Assay: All reagents were purchased from Sigma-Aldrich unless specified. Human and Rat Fatty Acid Amide Hydrolase (FAAH) genes used in assay have been described by Patricelli et al. (Biochemistry. 1998, 37(43), 15177-87). The transmembrane domain-deleted Fatty Acid Amide Hydrolase (FAAH) genes were cloned into pET15b (Novagen, #69661) (human FAAH)/pET 28a (Novagen, #69864-3) (rat FAAH gene) plasmids and expressed in E coli BL21 DE3. Chaperone protein groEL-groES in pGRO7 plasmid (Takara Bio Inc, Japan) was co-expressed with Fatty Acid Amide Hydrolase (FAAH) to improve solubility of the protein expressed in E coli. The protein was expressed and enriched as described in Mileni et al. (Proc Natl Acad Sci USA. 2008, 105(35),12820-4). Briefly, the bacterial cultures in Luria Broth (2 L) were induced with arabinose (2 mM) and Isopropyl (β-D-1-thiogalactopyranoside, IPTG (1 mM), for 20 h at room temperature. The cultures were centrifuged at 1200×g for 10 min and the cell pellet was resuspended in 100 mL buffer containing of 20 mM NaPi (pH 7.4), 100 mM NaCl, Benzonase (500u), Aprotinin (1 μg/mL) and Leupeptin (1 μg/mL). Cells were lyzed by sonication (Amp 20%, Pulse 15 s×15, on ice) and the cell debris removed by centrifugation at 5000×g for 20 min. The supernatant was enriched via ultracentrifugation at 100,000×g for 1 h and the cell pellet was resuspended in 16 mL buffer containing 20 mM NaPi (pH 7.8), 500 mM NaCl, 1% Triton X-100. The resuspended cell extract was subjected to ultra-centrifugation at 100,000×g for 1 h and the enriched supernatant was used in the in vitro assay. All protein extraction steps were carried out on ice or at 4° C.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 453.46, ALogP 6.04, HBA 4, HBD 1, PSA 64.11, QED 0.51
Compound (SMILES): O=C(CN1C(=O)NC2(C1=O)c1ccccc1-c1ccccc12)Nc1ccc(Br)cc1
InChIKey: GDKIXASOYKJUPO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of ALR1 (unknown origin) using sodium d-glucoronate as substrate preincubated for 10 mins followed by substrate addition by UV-spectrophotometry analysis
Measurement: IC50 = 30310 nM (pChEMBL 4.519999980926514)
Descriptors: MW 462.3, ALogP 3.86, HBA 3, HBD 2, PSA 78.51, QED 0.58
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCN(c5ccnc(N(C)C)n5)CC4)cc3n2)cc1Cl
InChIKey: GVYCAYIYHUCDNG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 34.2 nM (pChEMBL 7.46999979019165)
Descriptors: MW 494, ALogP 3.85, HBA 9, HBD 0, PSA 71.26, QED 0.4
Compound (SMILES): CC(=O)OC[C@@](C)(OC(C)=O)[C@@H]1C[C@H](OC(C)=O)[C@@]2(C)Oc3cc(-c4cccnc4)oc(=O)c3[C@@H](O)[C@@H]2C1
InChIKey: NIGGKHQHUNJNPM-XOOMGTBGSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of ACAT2 in human HepG2 cells using NBD22-labeled sterol as substrate incubated for 6 hrs by fluorescence based assay
Measurement: IC50 = 831 nM (pChEMBL 6.079999923706055)
Descriptors: MW 529.54, ALogP 2.73, HBA 11, HBD 1, PSA 151.46, QED 0.43
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: SICSWTUQFLSFPM-ZCODEASRSA-N
Target: Dickkopf WNT-signaling pathway inhibitor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6I0Z0
Assay: Inhibition of biotin-labeled rat recombinant DKK1 assessed as reduction in DKK1 interaction with LRP-6/Fc incubated overnight by chemiluminescence based Alpha-screen assay
Measurement: IC50 <= 1 nM (pChEMBL 9)
Descriptors: MW 4706.12
Compound (SMILES): Cc1n[nH]c(C)c1Oc1c(O)cc(O)c2c(=O)cc(-c3ccc(N4CCN(C)CC4)cc3)oc12
InChIKey: JGEOHIVQVGBPIH-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human CDK9/cyclin-T1 using YSPTSPSYSPTSPSYSPTSPKKK peptide as substrate after 2 hrs by [gamma-33P]-ATP assay
Measurement: IC50 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 462.51, ALogP 3.76, HBA 8, HBD 3, PSA 115.06, QED 0.42
Compound (SMILES): CCCOc1cc(C)c2c(c1C)C[C@H]([C@@H](C)C(=O)Nc1ncc(C)s1)CC2
InChIKey: MMECFPFTPZOQEU-NVXWUHKLSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin)
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 386.56, ALogP 5.24, HBA 4, HBD 1, PSA 51.22, QED 0.74
Compound (SMILES): Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc([C@H]3CC[C@H](C(=O)N(C)C)CC3)c(C)cc2n1
InChIKey: FYSMMAXYPXCOOY-BHIYHBOVSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 513.61, ALogP 6.38, HBA 5, HBD 2, PSA 84.14, QED 0.39
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(OCc3cncc4ccccc34)c(O)cc2Br)C1=O
InChIKey: VRYFUXYDWMLKHI-GXHLCREISA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 471.33, ALogP 4.95, HBA 6, HBD 1, PSA 79.73, QED 0.54
Compound (SMILES): Cc1nc(N[C@H](C)c2cc3cc(Cl)ccc3[nH]c2=O)ccc1C#N
InChIKey: DRQHRPOTAKQHEV-LLVKDONJSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: IDH1-R132H and IDH1-R132C Enzymatic Assay: Assays were performed in a 384-well black plate. An aliquot of 250 nL of compound was incubated with 10 μL of 30 nM IDH1-R132H or 10 nM IDH1-R132C recombinant protein in assay buffer (50 mM Tris pH=7.5, 150 mM NaCl, 5 mM MgCl2, 0.1% (w/v) Bovine Serum Albumin, and 0.01% Triton X-100) in each well at 25° C. for 15 minutes. After the plate was centrifuged briefly, an aliquot of 10 μL of 2 mM α-ketoglutarate and 20 μM NADPH solution prepared in assay buffer was then added to each well and the reaction was maintained at 25° C. for 45 minutes. An aliquot of 10 μL of diaphorase solution (0.15 U/mL diaphorase and 30 μM Resazurin in assay buffer) was added to each well. The plate was maintained at 25° C. for 15 minutes and then read on a plate reader with excitation and emission wavelengths at 535 nm and 590 nm, respectively. The IC50 of a given compound was calculated by fitting the dose response curve of inhibition of NADPH consumption at a given concentration with the four parameter logistic equation.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 338.8, ALogP 3.93, HBA 4, HBD 2, PSA 81.57, QED 0.76
Compound (SMILES): CC(C)CCOc1ccc(-c2ncc(C(=O)O)c(=O)[nH]2)cc1-n1ccnn1
InChIKey: NJEHLTOYEFHGRK-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate incubated for 15 mins followed by substrate addition and measured at 30 sec interval for 2 mins by spectrophotometrically
Measurement: IC50 = 54.1 nM (pChEMBL 7.269999980926514)
Descriptors: MW 369.38, ALogP 2.14, HBA 7, HBD 2, PSA 122.99, QED 0.65
Compound (SMILES): Cc1c(-c2ccc(C(N)=O)c3[nH]c4cc(C(C)(C)O)ccc4c23)cccc1-n1ccc2ccccc2c1=O
InChIKey: UZMYTGZXTGZHMX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of His-tagged full length human recombinant BTK expressed in baculovirus using fluoresceinated peptide substrate after 60 mins by fluorescent electrophoretic separation
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 501.59, ALogP 5.93, HBA 4, HBD 3, PSA 101.11, QED 0.28
Compound (SMILES): COc1ccccc1CCn1c(=O)c2ccccc2n(Cc2ccc(C(=O)NO)cc2)c1=O
InChIKey: TZMPRXBHGFILQT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human full-length recombinant HDAC1 expressed in baculovirus infected Sf9 insect cells using fluorogenic peptide RHKKAc as substrate after 2 hrs
Measurement: IC50 = 10430 nM (pChEMBL 4.980000019073486)
Descriptors: MW 445.48, ALogP 2.58, HBA 7, HBD 2, PSA 102.56, QED 0.34
Compound (SMILES): COc1ccc(CN2CCN(c3ncc(C#N)cc3NC(=O)c3cn(C)nc3OC)CC2)cc1F
InChIKey: IGWPCPKZDZIEGM-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 479.52, ALogP 2.42, HBA 9, HBD 1, PSA 108.54, QED 0.55
Compound (SMILES): Cc1cc(-c2ccn3c(C(=O)N(C)[C@@H]4CCN(C#N)C4)cnc3c2)cc(C)n1
InChIKey: QYCBTWHXIZGQLE-GOSISDBHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Fluorescence Intensity Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl.Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mMbeta-mercaptoethanol) to the equivalent of 0.001 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of Ubiquitin-Rhodamine 110 (U-555; Boston Biochem) at a final concentration of 100 nM. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 487 nm; λ Emission 535 nm.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 374.45, ALogP 2.64, HBA 6, HBD 0, PSA 77.53, QED 0.66
Compound (SMILES): Cc1c(C(=O)N2CCN(C)c3ccccc32)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: SFKNBBWCWPOTOZ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 389.42, ALogP 1.61, HBA 7, HBD 1, PSA 91.53, QED 0.56
Compound (SMILES): COc1ccc(Cn2cc(CCC(=O)Nc3ccc(CCCCc4nnc(NC(=O)Cc5ccccn5)s4)nn3)nn2)cc1
InChIKey: HODCLPKLNRPKCE-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of N-[2-[(3',6'-dihydroxy-1-oxo-spiro[isobenzofuran-3,9'-xanthene]-5-yl)carbamothioylamino]ethyl]-N'-[6-[4-[5-[[2-(2-pyridyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]pentanediamide binding to human GLS1 expressed in Escherichia coli strain BL21 (DE3)pLysS by fluorescence polarization binding assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 612.72, ALogP 3.69, HBA 12, HBD 2, PSA 162.59, QED 0.17
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O
InChIKey: SFOKAYXCDPHYOQ-ZCNNSNEGSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse melanocortin receptor 1 expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 2 hrs by cAMP AlphaScreen assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 556.63, ALogP -2.47, HBA 7, HBD 9, PSA 250.07, QED 0.06
Compound (SMILES): COc1cccc(S(=O)(=O)NNC(=O)c2cc(F)cc(-n3cccn3)c2)c1F
InChIKey: QEHDCKLHHLECPW-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 408.39, ALogP 1.78, HBA 6, HBD 2, PSA 102.32, QED 0.61
Compound (SMILES): COc1cc(N2CCNCC2)ccc1CCNC(=O)c1sc2nc(C)ccc2c1N
InChIKey: WKFAWMKYOVOUSC-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 425.56, ALogP 2.58, HBA 7, HBD 3, PSA 92.51, QED 0.56
Compound (SMILES): CCCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCN(C(C)C)CC3)nc2)cc2c1cnn2C(C)C
InChIKey: QRXGHSLAMRXUGY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92800
Assay: Inhibition of EZH1 histone methyltransferase activity of EZH1/EED/SUZ12/RBBP4/AEBP2 protein complex (unknown origin) using histone H3 peptide as substrate (21 to 44 residues) in presence of [3H]-S-adenosylmethionine after 2 hrs by scintillation proximity assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 583.78, ALogP 5.48, HBA 7, HBD 2, PSA 99.15, QED 0.26
Compound (SMILES): CS(=O)(=O)c1cccc(-c2ccc(NC(=O)Nc3ccc(Cl)cc3)s2)c1
InChIKey: SYHGBKPHPXFGNP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric modulator activity at human CB1 receptor expressed in CHO-RD-HGA16 cells co-expressing Galpha16 assessed as suppression of 100 nM CP55,940-induced calcium mobilization pre-incubated for 15 mins by Calcium 5 dye based FLIPR assay
Measurement: IC50 = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 406.92, ALogP 5.12, HBA 4, HBD 2, PSA 75.27, QED 0.63
Compound (SMILES): CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: HDSUBBVYNOVHHL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of human GAL4-fused RORgamma LBD transcriptional activity expressed in CHOK1 cells after 2 days by luciferase reporter gene assay
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 472.36, ALogP 4.12, HBA 5, HBD 1, PSA 100.75, QED 0.39
Compound (SMILES): CC(C)Oc1cc2c(cc1OCCCN1CCCC1)N=C(N)C21CCCC1
InChIKey: DBEJHYMPTLNKLS-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin) by scintillation proximity Assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 371.53, ALogP 4.15, HBA 5, HBD 1, PSA 60.08, QED 0.73
Compound (SMILES): O[C@H]1[C@H](n2cnc3c(NC(C4CCC4)C4CCC4)ncnc32)[C@H]2C[C@@]2(CCl)[C@H]1O
InChIKey: KVDBXTJKVCKWRR-UZXPACTOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]N6-R-phenylisopropyladenosine from human A1A adenosine receptor expressed in CHO cell membranes after 60 mins by scintillation proximity assay
Measurement: Ki = 32.7 nM (pChEMBL 7.489999771118164)
Descriptors: MW 417.94, ALogP 2.73, HBA 7, HBD 3, PSA 96.09, QED 0.63
Compound (SMILES): Cc1ccc2oc(-c3ccc(OCCCCc4cn(CCOc5ccc6c(=O)cc(-c7ccccc7)oc6c5)nn4)cc3)cc(=O)c2c1
InChIKey: WTNMZYHEWMPTBP-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) transfected in HEK293/R2 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 639.71, ALogP 7.61, HBA 9, HBD 0, PSA 109.59, QED 0.13
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CSCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O
InChIKey: DSWKZCLRHZVKQB-BBFDPRBZSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 1766.92
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC(C)(C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(N)=O)C(C)C)C(C)C
InChIKey: MYRTWLIWOJTWPE-SSIFMRSISA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 2318.63
Compound (SMILES): C=CC(=O)N1CC[C@@H](n2cc(-c3cc4cc(C)cc(OC)c4s3)c3c(N)ncnc32)C1
InChIKey: ZMYXCQOKPQVAIY-OAHLLOKOSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant FGFR1 (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 433.54, ALogP 4.17, HBA 7, HBD 1, PSA 86.27, QED 0.49
Compound (SMILES): O=C(Cc1ccc(O)c(O)c1)NC(C(=O)NO)c1ccc(-c2cc(F)c(F)c(F)c2)cc1
InChIKey: DKWZKNGBUWOIHT-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of soluble human APN ectodomain stably expressed in HEK293 GnTI(-) cells using H-Leu-NHMec as substrate preincubated for 10 mins followed by substrate addition and measured for 1 hr by spectrofluorimetric method
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 446.38, ALogP 3.09, HBA 5, HBD 5, PSA 118.89, QED 0.17
Compound (SMILES): COc1ccc(-c2cncc(-c3ccc(O)c(OC)c3)n2)cc1
InChIKey: NLJNPOMQYYDZNA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 5179 nM (pChEMBL 5.289999961853027)
Descriptors: MW 308.34, ALogP 3.53, HBA 5, HBD 1, PSA 64.47, QED 0.8
Compound (SMILES): CCC(=O)N1CCN(c2ccc(C(F)(F)F)c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c2)CC1
InChIKey: JWMCJXVNLPYPSB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human N-terminal His-tagged JAK3 (795 to 1124 residues) expressed in baculovirus expression system in presence of 6 uM ATP by HTRF assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 496.49, ALogP 3.81, HBA 4, HBD 2, PSA 85.51, QED 0.54
Compound (SMILES): N#CC1(c2ccc(-c3cnc(N)c(-c4ccc5c(c4)C4(CC4)CNC5=O)n3)cc2)CC1
InChIKey: PCIQHXYNHNZHGI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 1 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 407.48, ALogP 3.72, HBA 5, HBD 2, PSA 104.69, QED 0.69
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC(=O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccccc1NC
InChIKey: JGMHBPTWSHMBCD-FQLPYIGMSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1a cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 795.8, ALogP 3.12, HBA 12, HBD 7, PSA 280.21, QED 0.03
Compound (SMILES): CCNC1=N[C@H]2[C@H](O[C@H](CO)C(F)[C@@H]2O)S1
InChIKey: PMUWLFAMOSIEGD-RYXNKOGWSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of recombinant human OGA
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 250.29, ALogP -0.52, HBA 6, HBD 3, PSA 74.08, QED 0.61
Compound (SMILES): O=C(c1ccccc1)N1CCn2nc(-c3ccccn3)cc2C1
InChIKey: AHBYNFWXQKNQIW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human recombinant mGluR5 expressed in HEK293 cells assessed as L-glutamate-induced intracellular calcium mobilization incubated for 20 mins before L-glutamate addition
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 304.35, ALogP 2.6, HBA 4, HBD 0, PSA 51.02, QED 0.73
Compound (SMILES): COC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CC1CCN(C(=O)CC(c2ccccc2)c2ccccc2)CC1
InChIKey: XQUIHRMCAROKEX-BHVANESWSA-N
Target: Transcriptional coactivator YAP1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46937
Assay: Inhibition of YAP1 (unknown origin) assessed as disruption in YAP1/OCT4 interaction by ELISA
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 618.77, ALogP 6.32, HBA 5, HBD 1, PSA 84.94, QED 0.18
Compound (SMILES): CCN(CCCCNC(=O)c1cc(O)c(C(=O)NCCCCN(CC)Cc2ccccc2N(C)C)cc1O)Cc1ccccc1N(C)C
InChIKey: FQOGHGSTGYDTJK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 4170 nM (pChEMBL 5.380000114440918)
Descriptors: MW 660.9, ALogP 5.29, HBA 8, HBD 4, PSA 111.62, QED 0.1
Compound (SMILES): Cc1ccc(C)n1-c1cc(-c2nnc(-c3ccc(O)c(O)c3O)o2)ccc1C(=O)O
InChIKey: SSRSUDDIGLSEPX-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 407.38, ALogP 3.63, HBA 8, HBD 4, PSA 141.84, QED 0.38
Compound (SMILES): C#Cc1cnc(N)nc1N1CC[C@H]1c1nn2ccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: CVIFGDYGWAWSLU-INIZCTEOSA-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 His-tagged PI3K p110gamma expressed in baculovirus expression system using PIP2 as substrate measured after 80 mins by transcreener fluorescence polarization assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 417.86, ALogP 2.44, HBA 8, HBD 1, PSA 94.34, QED 0.51
Compound (SMILES): O=C(Nc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)c1ccc2ccccc2c1
InChIKey: IQXLISNWIFXQAO-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human NPP1 expressed in African green monkey COS7 cell membranes pre-incubated for 10 mins before pNP-TMP substrate addition and further incubated for 15 mins by colorimetric method
Measurement: IC50 = 1487 nM (pChEMBL 5.829999923706055)
Descriptors: MW 421.45, ALogP 5, HBA 4, HBD 1, PSA 72.47, QED 0.46
Compound (SMILES): COc1ccc(-c2nc(N3CCOCC3)sc2Cc2ccccc2)cc1
InChIKey: CZTOCJASUYVQRP-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP (unknown origin) incubated for 0.5 hrs by double illuminometer/fluorescence counter method
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 366.49, ALogP 4.25, HBA 5, HBD 0, PSA 34.59, QED 0.68
Compound (SMILES): O=C1CCCC(O)=C1C(=O)c1cccc(OCc2ccc(Br)cc2)c1
InChIKey: XZKNWZIKSNAUIS-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P32754
Assay: Inhibition of human recombinant HPPD expressed in Escherichia coli BL21 (DE3) assessed as effect on maleylacetoacetate formation incubated for 10 mins by human HGD coupled enzyme assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 401.26, ALogP 4.78, HBA 4, HBD 1, PSA 63.6, QED 0.58
Compound (SMILES): Cc1nn(C)cc1NC(=O)[C@@H]1CCCC[C@H]1C(=O)c1ccc(-c2cc[nH]n2)cc1
InChIKey: BQHSTPGWZQFYTH-QZTJIDSGSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in human whole blood assessed as reduction in calcium ionophore-stimulated LTB4 production preincubated for 30 mins followed by calcium ionophore stimulation and measured after 20 mins by EIA
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 391.48, ALogP 3.75, HBA 5, HBD 2, PSA 92.67, QED 0.65
Compound (SMILES): Cc1nc2ccc(F)cc2nc1-c1cc2nc(N3CC[C@@H](F)C3)cc(NCC(C)(C)O)n2n1.Cl
InChIKey: VBKIYRVUNXGISY-XFULWGLBSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 453.5, ALogP 3.52, HBA 8, HBD 2, PSA 91.47, QED 0.48
Compound (SMILES): CCOCc1cc(C)c(F)c(C(=O)NNS(=O)(=O)c2ccccc2)c1
InChIKey: SMOWDHHBGOYEOK-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 366.41, ALogP 2.29, HBA 4, HBD 2, PSA 84.5, QED 0.74
Compound (SMILES): CC(C)(C)c1ccc(N2C(=O)c3ccccc3[C@H](C(=O)O)[C@H]2c2ccc3c(c2)SCCO3)cc1Cl
InChIKey: QEGGTVFJHHDNAJ-LOSJGSFVSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Displacement of [3H]cGAMP from full length human HAQ STING expressed in Trichopulsia ni membranes preincubated for 30 mins followed by [3H]cGAMP addition and measured after 60 mins by scintillation counting method
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 508.04, ALogP 6.69, HBA 4, HBD 1, PSA 66.84, QED 0.43
Compound (SMILES): O=S(=O)(c1cccs1)N1CCc2c(sc3ncnc(Nc4ccc(F)cc4Br)c23)C1
InChIKey: JFUJEQXAJSULHI-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of human MNK1 using CREBtide substrate by gamma-[32P]-ATP competitive inhibition assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 525.45, ALogP 5.15, HBA 7, HBD 1, PSA 75.19, QED 0.4
Compound (SMILES): O=C(c1ccc(OCCCN2CCN(C/C=C/c3ccccc3)CC2)cc1)C1CC1
InChIKey: BCEAIQUMKIIPQI-XBXARRHUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human histamine H3 receptor stably expressed in CHOK1 cells after 60 mins
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 404.55, ALogP 4.38, HBA 4, HBD 0, PSA 32.78, QED 0.43
Compound (SMILES): FC(F)(F)Oc1ccc(-c2cnc3ncn(Cc4ccc5ncccc5c4)c3n2)cc1
InChIKey: SFTJCCFZUCSLST-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met kinase (unknown origin) assessed as decrease in phosphorylation of TK substrate-biotin peptide preincubated for 5 to 10 mins followed by ATP addition measured after 30 mins by HTRF assay
Measurement: EC50 = 81.24 nM (pChEMBL 7.090000152587891)
Descriptors: MW 421.38, ALogP 4.99, HBA 6, HBD 0, PSA 65.72, QED 0.41
Compound (SMILES): COc1ccccc1CN1CCn2c1nc1c2c(=O)n(C)c(=O)n1C
InChIKey: XKKPCLVLUQETPF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 341.37, ALogP 0.46, HBA 8, HBD 0, PSA 74.29, QED 0.69
Compound (SMILES): Cc1c(C(=O)Nc2c(C(C)(O)C(F)(F)F)cnn2C(C)C)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: YKUQHSVLLKZEJR-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 478.44, ALogP 2.32, HBA 9, HBD 3, PSA 135.13, QED 0.4
Compound (SMILES): CNCc1cccc(-c2ccc3nc(-c4ccc(Cl)cc4)cn3c2)c1
InChIKey: HHJLPKVJXRJCQC-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at full-length Gal4-fused NOT (unknown origin) expressed in CHO cells by luciferase reporter gene assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 347.85, ALogP 5.04, HBA 3, HBD 1, PSA 29.33, QED 0.56
Compound (SMILES): CCCOc1ccc(-c2cc(C(=O)NN)c(=O)[nH]n2)cc1C#N
InChIKey: SMMVTIHNQYKASH-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation preincubated for 5 mins followed by xanthine addition and measured after 20 mins by spectrophotometry
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 313.32, ALogP 0.7, HBA 6, HBD 3, PSA 133.89, QED 0.42
Compound (SMILES): Cc1cc(C)c2cc(C#N)c(NCCNC(=O)c3cccs3)nc2c1
InChIKey: WEYXYSUHILNIFY-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiator activity at CFTR F508del mutant (unknown origin) expressed in rat FRT cells assessed as iodide influx preincubated for 18 to 24 hrs followed by compound wash out and subsequent compound and forskolin addition by fluorescence based assay
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 350.45, ALogP 3.63, HBA 5, HBD 2, PSA 77.81, QED 0.69
Compound (SMILES): O=C(NCc1ncccc1F)c1csc(CCN2Cc3nc4ccccc4n3CC2=O)n1
InChIKey: NEXFESZLFLOMRZ-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 = 26035 nM (pChEMBL 4.579999923706055)
Descriptors: MW 450.5, ALogP 2.54, HBA 7, HBD 1, PSA 93.01, QED 0.49
Compound (SMILES): Cc1noc(-c2ccc(F)cc2)c1[C@@H]1C[C@@](C)(c2ccc(F)cc2F)N=C(N)S1
InChIKey: MSOZKIYEHOFBRD-UWJYYQICSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human H4 cells expressing swedish mutant APP751 assessed as reduction in amyloid beta level measured after 19 hrs
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 417.46, ALogP 5.48, HBA 5, HBD 1, PSA 64.41, QED 0.61
Compound (SMILES): Cc1cn(-c2ccc3sc(-c4c(NC(=O)CCNC(C)C)sc5c4CCNC5)nc3c2)cn1
InChIKey: UFGITJJRHNTMIK-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 480.66, ALogP 4.49, HBA 8, HBD 3, PSA 83.87, QED 0.36
Compound (SMILES): COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)OC(=O)[C@H](NC(=O)[C@@H](N)C(C)C)C(C)C)C(C)(C)C
InChIKey: JOFQASHOJZNENS-MGTGDHFRSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease activity
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 903.13, ALogP 4.89, HBA 12, HBD 6, PSA 232.41, QED 0.05
Compound (SMILES): Nc1ccc(C(=O)CCC2CNCC=C(COC(=O)c3ccc4ccccc4c3)C2)cc1
InChIKey: UYHMGPXHADFCID-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of recombinant Plasmodium falciparum Plasmepsin 2
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 428.53, ALogP 4.78, HBA 5, HBD 2, PSA 81.42, QED 0.25
Compound (SMILES): CCOP(=O)(OCC)C1(c2ccccc2)N=CC2C(=O)N(C(C)(C)C)C(=O)C21
InChIKey: HVCLJLFYVDNOAP-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RX821002 from alpha2-AR in human brain frontal cortex incubated for 30 mins by liquid scintillation spectrometry
Measurement: Ki = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 406.42, ALogP 3.59, HBA 6, HBD 0, PSA 85.27, QED 0.53
Compound (SMILES): O=C(NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1)NS(=O)(=O)c1ccccc1F
InChIKey: RVCARMDUMITQSW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK293 cell membranes
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 640.53, ALogP 5.59, HBA 8, HBD 2, PSA 122.11, QED 0.25
Compound (SMILES): COC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)Cc1nc2cc(Cl)ccc2o1
InChIKey: YNURMBRVRJDDBL-XWGVYQGASA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Inhibition of C-terminal fluorescein-labeled human TCF4 (7 to 51 residues) binding to wild-type C-terminal His6-tagged beta-catenin (138 to 781 residues) expressed in Escherichia coli BL21 DE3 measured after 2.5 hrs by fluorescence polarization assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 667.07, ALogP 2.39, HBA 9, HBD 5, PSA 214.23, QED 0.12
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(C(=O)N3CCN(C(=S)SCCN(C)C)CC3)cc2)ncc1C(F)(F)F
InChIKey: UXDPRPCEEZGHNQ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of human recombinant N-terminal His-tagged FAK (393 to 698 residues) expressed in baculovirus infected Sf9 insect cells using Poly (4:1 Glu, Tyr) peptide as substrate incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 646.77, ALogP 4.68, HBA 9, HBD 3, PSA 105.73, QED 0.28
Compound (SMILES): O=C(c1cccnc1)N1N=CCC1c1ccccc1
InChIKey: SLVDOKPCWYCNDL-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of (14-(2-{[3-({2-{[4-(cyanomethyl)phenyl]amino}-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-4-pyrimidinyl}amino)propyl]amino}-2-oxoethyl)-16,16,18,18-tetramethyl-6,7,7a,8a,9,10,16,18-octahydrobenzo[2''3'']indolizino[8'',7'':5',6']pyrano[3',2':3,4]pyrido-[1,2-a]indol-5-ium-2-sulfonate binding to human GST/His-tagged RIP1 (1 to 375) expressed in baculovirus expression system preincubated for 10 mins followed by fluorescently labeled ATP-competitive ligand addition and measured after 20 mins by fluorescence polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 251.29, ALogP 2.65, HBA 3, HBD 0, PSA 45.56, QED 0.82
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(NS(=O)(=O)C2CC2)c2cn[nH]c2c1
InChIKey: GYUZMFRMASYQQJ-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human Gst-tagged TYK2 ( 871 to 1187 residues) expressed in baculovirus using biotin-synthetic peptide as substrate after 20 mins by HTRF assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 375.43, ALogP 3.54, HBA 4, HBD 3, PSA 95.08, QED 0.64
Compound (SMILES): CN(C)S(=O)(=O)c1cc(CS(=O)(=O)F)ccc1Cl
InChIKey: KPDSVEDFWVILDH-UHFFFAOYSA-N
Target: Glutathione S-transferase omega-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P78417
Assay: Inhibition of recombinant GSTO1-1 (unknown origin) expressed in Escherichia coli using S-(4-nitrophenacyl)glutathione as substrate preincubated for 2 mins followed by substrate addition by 4-NPG assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 315.78, ALogP 1.39, HBA 4, HBD 0, PSA 71.52, QED 0.79
Compound (SMILES): Cc1c(Cc2ccccc2)nc(-c2ccco2)n1-c1c(Cl)cccc1Cl
InChIKey: YQPVLABIYDUDBN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human whole blood assessed as reduction in Con A/IL-23-stimulated IL-17 secretion after 72 hrs by ELISA
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 383.28, ALogP 6.34, HBA 3, HBD 0, PSA 30.96, QED 0.41
Compound (SMILES): CCCCNC(=O)c1cc2ccc(Cl)cc2[nH]1
InChIKey: UYCDHMXWRUVQQY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human recombinant N-terminal His6-tagged 15-LOX1 expressed in Escherichia coli BL21(DE3) using linoleic acid as substrate preincubated for 10 mins followed by substrate addition by UV absorption analysis
Measurement: IC50 = 13020 nM (pChEMBL 4.880000114440918)
Descriptors: MW 250.73, ALogP 3.35, HBA 1, HBD 2, PSA 44.89, QED 0.8
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)O
InChIKey: TWJHLFTWZPQBGL-IDBRVYLJSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Agonist activity at human AT1R expressed in HEK293 cells incubated for 60 mins by luminescence based beta-arrestin recruitment assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 910.09, ALogP -1.62, HBA 11, HBD 12, PSA 334.82, QED 0.03
Compound (SMILES): COc1cc(-c2cnc3ccc(NC(C)C)nn23)ccc1C(N)=O
InChIKey: IBZJJCFFBCEGPS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Displacement for LanthaScreen tracer from dephosphorylated IRE1alpha (G547 to L977 residues) (unknown origin) ATP binding site KEN domain after 60 mins by FRET assay
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 325.37, ALogP 2.32, HBA 6, HBD 2, PSA 94.54, QED 0.75
Compound (SMILES): COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(OC)cc3)C2=O)cc1
InChIKey: VYTSSXJUZNXNQC-BOPFTXTBSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of recombinant HCV genotype 1a NS5B polymerase coincubated with HCV international ribosome entry site template sequence containing nucleotide residues 21-371 of HCV 5'-untranslated Escherichia coli DNA polymerase I region incubated for 3 hrs by scintillation/luminescence counter method
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 398.44, ALogP 3.38, HBA 6, HBD 1, PSA 84.94, QED 0.75
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@](C)(CCCCN)NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccc(OCCN)cc1)NC(=O)[C@@H]1CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O
InChIKey: YGYOAIOFCYLONQ-KTPBDESXSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1611.89
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)cc2)n1)[C@@H](CC)N(O)C=O.Cl
InChIKey: NUEUEJHBAWKCQA-HGSHJSECSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 599.64, ALogP 2.03, HBA 8, HBD 6, PSA 215.33, QED 0.05
Compound (SMILES): COc1cccc(-n2cc(NC(=O)c3cccc(NS(=O)(=O)c4ccc(Cl)cc4)c3)cn2)c1
InChIKey: PAMONGFFBXYNAH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) incubated for 30 mins by enzyme immunoassay
Measurement: IC50 = 15630 nM (pChEMBL 4.809999942779541)
Descriptors: MW 482.95, ALogP 4.59, HBA 6, HBD 2, PSA 102.32, QED 0.4
Compound (SMILES): COc1ncc(-c2ccc3ncnc(N[C@H]4CCN(C(=O)OC(C)(C)C)C4)c3c2)cc1NS(C)(=O)=O
InChIKey: LMEIKUSQLBXRBP-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha (unknown origin) using lipid substrate measured after 40 mins in presence of ATP by Kinase-Glo plus reagent based luminescence assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 514.61, ALogP 3.49, HBA 9, HBD 2, PSA 135.64, QED 0.51
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC(=O)O)cc(C(=O)O)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: OLVGYZQTVBDCLJ-WOJBJXKFSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 547.56, ALogP 2.73, HBA 8, HBD 5, PSA 195.71, QED 0.06
Compound (SMILES): C=Cc1ccc2sc(-c3c(NC(=O)CCNC(C)C)sc4c3CCNC4)nc2c1
InChIKey: SNWSNJJXLAYVGX-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 <= 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 426.61, ALogP 4.64, HBA 6, HBD 3, PSA 66.05, QED 0.51
Compound (SMILES): CC(CC1CCCCC1)(NC(=O)c1ccc2ccccc2c1)C(=O)N1C[C@@H](n2nncc2C(C)(C)O)C[C@H]1C(=O)NC1(C(=O)C(N)=O)CCCCC1
InChIKey: ZHUWCUMGDLOLJV-GUFWCXGZSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of full length His-tagged human HTRA1 using Mca-H20PT as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by spectrofluorometry
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 713.88, ALogP 3.83, HBA 9, HBD 4, PSA 189.61, QED 0.22
Compound (SMILES): CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)C/C4=N\OC/C=C/c1ccc(OC(F)(F)F)cc1
InChIKey: SFXVCOBNIUHDGA-PLRXFLBMSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human activated Factor X using S-2765 as substrate incubated for 15 mins followed by substrate addition and measured after 1 hr by chromogenic assay
Measurement: Ki = 1974 nM (pChEMBL 5.710000038146973)
Descriptors: MW 561.69, ALogP 8.34, HBA 5, HBD 0, PSA 57.12, QED 0.19
Compound (SMILES): CC/C=C1/C=CC(=O)[C@@H](O)[C@]12C(=O)N(OC)[C@@](C)(OC)[C@@H]2O
InChIKey: WLTPKEUARATQBE-KIIIIJNPSA-N
Target: Polymerase basic protein 2 (SINGLE PROTEIN), Influenza A virus (strain A/Puerto Rico/8/1934 H1N1)
UniProt: P03428
Assay: Binding affinity to Influenza A virus RNA polymerase PB2 by SPR assay
Measurement: Kd = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 311.33, ALogP -0.06, HBA 6, HBD 2, PSA 96.3, QED 0.76
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCCC(=O)N[C@H](CCCCN)C(N)=O)C(C)C)[C@H](C)O)[C@@H](C)O
InChIKey: JERJZYLMOLYJGI-XODZZHORSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 3662 nM (pChEMBL 5.440000057220459)
Descriptors: MW 1762.05
Compound (SMILES): CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(F)cc2)cc2c1cnn2C(C)C
InChIKey: PISZOYJJQULKKF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 histone methyltransferase activity of EZH2/EED/SUZ12 protein complex (unknown origin) using histone H3 peptide as substrate (21 to 44 residues) in presence of [3H]-S-adenosylmethionine after 2 hrs by scintillation proximity assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 460.55, ALogP 5.3, HBA 4, HBD 2, PSA 79.78, QED 0.39
Compound (SMILES): NC(=S)c1cccc(-c2cn(CC(CF)CF)c3cc(NC(CO)CO)ccc23)c1
InChIKey: IUASSVGXQNBRKF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 433.52, ALogP 3.26, HBA 5, HBD 4, PSA 83.44, QED 0.37