lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CC=C(c2nsnc2OCCCN2CCN(CCCCC3CCN(CC(=O)N4c5ccccc5NC(=O)c5ccccc54)CC3)CC2)CC1
InChIKey: XFGSFWFIJFNGQY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]-NMS from human muscarinic M1 receptor expressed in CHO-K9 cells after 3 hrs by microbeta2 scintillation counting method
Measurement: Ki = 1.445 nM (pChEMBL 8.84000015258789)
Descriptors: MW 712.97, ALogP 5.46, HBA 10, HBD 1, PSA 97.38, QED 0.23
Compound (SMILES): C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O
InChIKey: KAKUSAKVVYFENV-SBLIKUSGSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of recombinant ovine COX2 using arachidonic acid as substrate preincubated for 15 mins followed by arachidonic acid addition measured after 2 mins by ELISA
Measurement: IC50 = 21500 nM (pChEMBL 4.670000076293945)
Descriptors: MW 756.71, ALogP -2.55, HBA 19, HBD 11, PSA 304.21, QED 0.06
Compound (SMILES): CCNC(=O)c1cc2c(-c3cc(C4(O)CCOCC4)ccc3Oc3c(C)cc(F)cc3C)cn(C)c(=O)c2[nH]1
InChIKey: CYDUEONTVTZMHC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: TR-FRET Assay: Compound dilution series were prepared in DMSO via an approximately 3-fold serial dilution. Compound dilutions were added directly into white, low-volume assay plates (Perkin Elmer Proxiplate 384 Plus#6008280) using a Labcyte Echo in conjunction with Labcyte Access and Thermo Multidrop CombinL robotics. Compounds were then suspended in eight microliters (μL) of assay buffer (20 mM Sodium Phosphate, pH 6.0, 50 mM NaCl, 1 mM Ethylenediaminetetraacetic acid disodium salt dihydrate, 0.01% Triton X-100, 1 mM DL-Dithiothreitol) containing His-tagged bromodomain, Europium-conjugated anti-His antibody (Invitrogen PV5596) and Alexa-647-conjugated probe.The final concentration of 1× assay mixture contained 2% DMSO, 12 nM His tagged BRD4 (BDI_K57-E168) and 100 nM probe or 4 nM His tagged BRD4 (BDII_E352-M457) and 30 nM probe, and 1 nM Europium-conjugated anti-His-tag antibody, and compound concentrations in the range of: 49.02 μM-0.61 nM or 0.98 μM-0.15 nM.After a one-hour equilibration at room temperature, TR-FRET ratios were determined using an Envision multilabel plate reader (Ex 340, Em 495/520).
Measurement: Ki = 649 nM (pChEMBL 6.190000057220459)
Descriptors: MW 533.6, ALogP 4.83, HBA 6, HBD 3, PSA 105.58, QED 0.33
Compound (SMILES): N#CN1CCO[C@@H](C(=O)Nc2ccc(-c3cc[nH]n3)cn2)C1
InChIKey: MDHNLPXYWGDMFU-GFCCVEGCSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: USP30 Biochemical IC50 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 0.05 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 50 nM of TAMRA labelled peptide linked to ubiquitin via an iso-peptide bond as fluorescence polarisation substrate. 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 540 nm; λ Emission 590 nm.
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 298.31, ALogP 0.59, HBA 6, HBD 2, PSA 106.93, QED 0.8
Compound (SMILES): CN(Cc1cnc2ccccc2n1)c1nc(-c2cccnc2)nc2ccccc12
InChIKey: OOEISRKKKNEDPE-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Activation of wild type recombinant human lysosomal beta-glucocerebrosidase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: AC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 378.44, ALogP 4.27, HBA 6, HBD 0, PSA 67.69, QED 0.47
Compound (SMILES): Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=O)Nc1ccccn1
InChIKey: BMPTUISPLXJJFC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Binding affinity to wild type human C-terminal thrombin cleavage site-fused/ 6xHis-tagged JAK2 JH2 pseudokinase domain (536 to 812 residues) expressed in baculovirus infected sf9 insect cells measured for 1 hr in presence of fluorescein conjugate tracer by competitive fluorescence polarization assay
Measurement: Kd = 30500 nM (pChEMBL 4.519999980926514)
Descriptors: MW 374.39, ALogP 0.73, HBA 9, HBD 4, PSA 170.91, QED 0.52
Compound (SMILES): Cc1nc(C2CCN(C(=O)c3ccc(OC(F)(F)F)cc3N)CC2)c2ncc(N3CCN(C)CC3)cc2n1
InChIKey: AROOGPVJRFLMEV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of His-tagged MAP2K5 activated N-terminal GST-tagged recombinant human ERK5 (1 to 398 residues) expressed in Escherichia coli using biotin-Ahx-PPGDYSTTPGGTLFSTTPGGTRI peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 529.57, ALogP 3.59, HBA 8, HBD 1, PSA 100.71, QED 0.51
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O
InChIKey: JFNLGDMELPOWTB-VLSRZGDXSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Antagonist activity at rat alpha7 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential by two electrode voltage-clamp assay
Measurement: IC50 = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 3422.84
Compound (SMILES): O=C(NNS(=O)(=O)c1ccc2ccccc2c1)c1cccc(Cl)c1
InChIKey: FDAPRYCWYHFAOE-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 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 360.82, ALogP 3.12, HBA 3, HBD 2, PSA 75.27, QED 0.7
Compound (SMILES): Nc1nc(-c2ccc(Cc3cccc(C(F)(F)F)c3)cc2)cs1
InChIKey: QJKGAPKJRROCJN-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Activation of N-terminal (His)6 and Xpress-tagged LTA4H (unknown origin) expressed in Escherichia coli BL21(DE3) cells assessed as increase in aminopeptidase activity by measuring p-nitroanilide release using L-Alanine-p-nitroanilide incubated for 10 mins by UV plate reader based assay
Measurement: AC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 334.37, ALogP 5, HBA 3, HBD 1, PSA 38.91, QED 0.73
Compound (SMILES): Fc1ccc(-c2nc(N3CCCC3)sc2-c2ccnc(Nc3ccc(N4CCNCC4)cc3)n2)cc1
InChIKey: BOTWVGZGMDPRCO-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: W7JX98
Assay: Inhibition of Plasmodium falciparum full length N-terminal His-tagged PKG expressed in Escherichia coli RosettaTM 2(DE3) pLysS cells using FAM-GRTGRRNSI-NH2 as substrate preincubated for 30 mins followed by ATP addition and measured after 30 mins by microfluidic mobility shift assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 501.64, ALogP 5.16, HBA 8, HBD 2, PSA 69.21, QED 0.38
Compound (SMILES): CCn1cncc1-c1c[nH]c2ccc(C)cc12
InChIKey: OZDZKNVFRWJEKF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human recombinant 5-HT1A receptor expressed in HEK293 cells after 1 hr by microbeta scintillation counting method
Measurement: Ki = 2138 nM (pChEMBL 5.670000076293945)
Descriptors: MW 225.29, ALogP 3.36, HBA 2, HBD 1, PSA 33.61, QED 0.71
Compound (SMILES): COc1cc(CCNc2nc(I)nc3c2ncn3[C@H]2[C@H](O)[C@H](O)[C@@H]3C[C@@H]32)ccc1O
InChIKey: BWDZEHXVRWXHDH-IIFPJAJBSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from recombinant human A3AR expressed in HEK293 cell membranes measured after 60 mins by liquid scintillation counting method
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 523.33, ALogP 1.71, HBA 9, HBD 4, PSA 125.55, QED 0.28
Compound (SMILES): Nc1nc(NC(=O)Nc2ccc(C(=O)O)cc2)nn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: NYQIKAJRNMNPOT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase-1 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 507.4 nM (pChEMBL 6.289999961853027)
Descriptors: MW 417.41, ALogP 0.84, HBA 8, HBD 5, PSA 195.32, QED 0.4
Compound (SMILES): OC(CC1c2ccc(Cl)cc2-c2cncn21)C1CCCCC1
InChIKey: QGHQVXDKDPJMIN-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of purified human IDO1 using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins by spectrophotometric method
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 316.83, ALogP 4.44, HBA 3, HBD 1, PSA 38.05, QED 0.91
Compound (SMILES): CC(O)CCN1C[C@H]2c3c(c4ccccc4n3C(=O)OC(C)(C)C)C[C@@H](C1=O)N2C(=O)CC1CCC(F)(F)CC1
InChIKey: LRZJXBYZUAUSBQ-JUQRWGLSSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Positive allosteric modulator activity at human GLP-1R expressed in PSC-HEK293 cells in presence of EC20 level of GLP1(9-36)NH2 incubated for 30 mins by HTRF cAMP assay
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 559.65, ALogP 5.05, HBA 6, HBD 1, PSA 92.08, QED 0.55
Compound (SMILES): O=C(NC1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1)c1cccnn1
InChIKey: RIMNYGJVCCUIFM-SSZFMOIBSA-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 454.45, ALogP 5.44, HBA 5, HBD 1, PSA 77, QED 0.56
Compound (SMILES): Cn1c(C(=O)NC2(c3ccc(C(=O)O)c(F)c3)COC2)cc2c(Cl)c(Cl)ccc21
InChIKey: XLDBOXXVXATLAQ-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of PHGDH (unknown origin) using 11 nM of PHGDH and 3-PG as substrate incubated for 20 mins in presence of NAD+, PSAT1, PSPH by diaphorase and resazurin dye based fluorescence assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 437.25, ALogP 3.98, HBA 4, HBD 2, PSA 80.56, QED 0.65
Compound (SMILES): NC(=O)C[C@H]1COc2cc(F)cc(F)c2N1C(=O)c1ccc2c(c1)NC(=O)CO2
InChIKey: FDNJKRDYTFEETA-NSHDSACASA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-aldosterone to human mineralocorticoid receptor LBD by radiometric binding assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 403.34, ALogP 1.58, HBA 5, HBD 2, PSA 110.96, QED 0.81
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](OC(=O)NCCOCCOCCOCc2cn(CC(Cn3cc(COCCOCCOCCNC(=O)O[C@@H]([C@@H]4OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]4NC(C)=O)[C@H](O)CO)nn3)(Cn3cc(COCCOCCOCCNC(=O)O[C@@H]([C@@H]4OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]4NC(C)=O)[C@H](O)CO)nn3)Cn3cc(COCCOCCOCCNC(=O)O[C@@H]([C@@H]4OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]4NC(C)=O)[C@H](O)CO)nn3)nn2)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1NC(=N)N
InChIKey: HKWNJSZEONLFSN-LMMASZARSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/Udorn/307/1972 H3N2)
UniProt: P0DOF9
Assay: Inhibition of zanamivir/oseltamivir resistant recombinant Influenza A virus (A/Moscow/10/99(H3N2)) Neuraminidase N2 E119V/I222L double mutant expressed in baculovirus infected insect cells using 4-MU-NANA as substrate preincubated for 30 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 2418.39
Compound (SMILES): NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(NC(=O)c2cnn(-c3ccccc3)c2N)s1
InChIKey: KXYZUHWTUZWYCN-SFHVURJKSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human His-tagged P38 alpha MAPK (1 to 360 residues) expressed in Escherichia coli incubated for 60 mins by [gamma-33P]ATP based scintillation counting method
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 480.59, ALogP 3.32, HBA 7, HBD 4, PSA 145.13, QED 0.39
Compound (SMILES): CC(=O)NCCNCc1cc(C(=O)Nc2cccc(-c3ccc4c(c3)OCCO4)c2C#N)c2nncn2c1
InChIKey: CQRMUXGSOPHIPV-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD1/PDL1 protein-protein interaction after 15 mins by HTRF assay
Measurement: IC50 = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 511.54, ALogP 2.52, HBA 9, HBD 3, PSA 142.67, QED 0.31
Compound (SMILES): Cc1cc(-c2nc3ccccc3n2CC2CCN(C(=O)CO)CC2)cn(C)c1=O
InChIKey: KWPHTTCCKYRBNP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from recombinant human N-terminal His6-tagged BRD4 BD1 (1 to 477 residues)/BD2 Y390A mutant incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 394.48, ALogP 1.94, HBA 6, HBD 1, PSA 80.36, QED 0.73
Compound (SMILES): COc1ccc2c(c1)CC[C@H](NC(=O)c1nc3n(n1)[C@H](c1ccccc1)CC3)C(=O)N2C
InChIKey: BYIAQRCCSCOROB-ICSRJNTNSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human RIPK1
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 431.5, ALogP 2.53, HBA 6, HBD 1, PSA 89.35, QED 0.69
Compound (SMILES): CC(=O)C1=C(O)C=C2Oc3c(-c4csc(Nc5ccccc5)n4)c(O)c(C)c(O)c3[C@@]2(C)C1=O
InChIKey: IZUGIIRHSHYCOQ-VWLOTQADSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant human full-length N-terminal His-tagged Tdp1 expressed in Escherichia coli BL21 (DE3) using 5'-(5,6 FAM-aac gtc agg gtc ttc c-BHQ1)-3' as substrate measured every 1 min for 7 mins by fluorimetric method
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 476.51, ALogP 4.79, HBA 9, HBD 4, PSA 128.98, QED 0.4
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(CNc3ccc(-c4nc5cc(CC(=O)NCC(=O)O)ccc5o4)cc3F)cc2)cc1Br
InChIKey: LRXWHNRYPUKNMM-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of recombinant HPSE GS3 (unknown origin) using fondaparinux as substrate incubated for 3 hrs in absence of light by WST1 based colorimetry
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 661.48, ALogP 6.01, HBA 7, HBD 4, PSA 142.79, QED 0.13
Compound (SMILES): COc1ccc(S(=O)(=O)/C=C/c2ccncc2)cc1
InChIKey: UYXIUMBPTWOROH-DHZHZOJOSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of NRF2 in human U2OS cells co-expressing Keap1 assessed as induction of NRF2 translocation to nucleus after 6 hrs by beta-galactosidase based chemiluminescent assay
Measurement: EC50 = 1198 nM (pChEMBL 5.920000076293945)
Descriptors: MW 275.33, ALogP 2.53, HBA 4, HBD 0, PSA 56.26, QED 0.86
Compound (SMILES): Cn1cc(-c2ccc3[nH]c(C(=O)N[C@@H]4CCN(C#N)C4)cc3c2)cn1
InChIKey: UMJNRKKTDHUXSS-OAHLLOKOSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 334.38, ALogP 1.85, HBA 5, HBD 2, PSA 89.74, QED 0.72
Compound (SMILES): NC(=O)c1cc(C#C[C@@H](CC[C@H](N)C(=O)O)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)ccc1F
InChIKey: FMHLPSYZMVYSPQ-UUIJQPLXSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of N-terminal His6-tagged wild type human NNMT expressed in Escherichia coli NiCo21(DE3) assessed as reduction in 1-methylquinolinium level using quinoline as substrate in presence of SAM and measured every 27 seconds for 5.5 mins by fluorescence-based assay
Measurement: Ki = 1.862 nM (pChEMBL 8.729999542236328)
Descriptors: MW 527.51, ALogP -0.48, HBA 11, HBD 6, PSA 225.72, QED 0.2
Compound (SMILES): C#CCOc1cccc(-c2cc(-c3cccc(OCC#C)c3)nc(N)n2)c1
InChIKey: NAAXPHRHTWEELC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAO-B expressed in baculovirus infected BTI-TN-5B1-4 cells assessed as reduction in production of H202 using p-tyramine as substrate incubated for 30 mins followed by substrate addition by horse radish peroxidase/Amplex red reagent based fluorescence assay
Measurement: IC50 = 22090 nM (pChEMBL 4.659999847412109)
Descriptors: MW 355.4, ALogP 3.42, HBA 5, HBD 1, PSA 70.26, QED 0.69
Compound (SMILES): CN(Cc1ccccc1)C1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: OALLANDKXULXOD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in CHO cell membranes
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 543.5, ALogP 6.89, HBA 6, HBD 0, PSA 50.08, QED 0.23
Compound (SMILES): CC(C)CC[C@H](NC(=O)c1cnc(CNC(=O)c2cnn(-c3ccccc3)c2N)s1)C(N)=O
InChIKey: CZAWAFOUKZUPDT-INIZCTEOSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human His-tagged P38 alpha MAPK (1 to 360 residues) expressed in Escherichia coli incubated for 60 mins by [gamma-33P]ATP based scintillation counting method
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 469.57, ALogP 1.86, HBA 8, HBD 4, PSA 158.02, QED 0.35
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2cncc(-c3cccc4[nH]ccc34)c2)cc1
InChIKey: KKMZWHRTQLNOCF-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P78356
Assay: Inhibition of GST-tagged recombinant PI5P4Kbeta (unknown origin) incubated for 1 hr in presence of DPPS and PI5P by ADP-Glo assay
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 363.44, ALogP 4.27, HBA 3, HBD 2, PSA 74.85, QED 0.57
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NC1(C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)CCCCC1)C(C)C)C(C)C
InChIKey: OBSYOQBLDUGDBD-MMNVPTJYSA-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 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 2414.8
Compound (SMILES): c1cc(-c2ccc3nnc(-c4ccc5cn[nH]c5c4)n3c2)co1
InChIKey: QBOYRDDEOLOAPM-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of recombinant human CD73 expressed in CHO cells using AMP as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by colorimetric assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 301.31, ALogP 3.53, HBA 5, HBD 1, PSA 72.01, QED 0.54
Compound (SMILES): N#Cc1cc(N2CCC(c3n[nH]c4c3C(O)(C(F)(F)F)CC(=O)N4)CC2)ccc1OC(F)F
InChIKey: HQYLEDKNHUQOCS-UHFFFAOYSA-N
Target: Phosphatidylcholine-sterol acyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04180
Assay: Activation of LCAT in human plasma using [14C]cholesterol as substrate in presence of HDL3 incubated for 16 hrs by Ellman's method
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 471.39, ALogP 3.36, HBA 6, HBD 3, PSA 114.27, QED 0.59
Compound (SMILES): CC(C)CC(CP(=O)(O)[C@@H](N)CCc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: WSUGMHGUPRXCOO-IPVRKSKUSA-N
Target: Interleukin-1 receptor antagonist protein (SINGLE PROTEIN), Homo sapiens
UniProt: P18510
Assay: Inhibition of human IRAP using L-leucine 7-amido-4-methyl coumarin substrate by microplate fluorescence reader based assay
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 1309.52
Compound (SMILES): C#CCn1nc(Br)c2c(NC(=O)c3csc4c(N)ncnc34)cccc21
InChIKey: OQEOGHFANVXOGL-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Antagonist activity at recombinant human N-terminal His6-tagged FMS (538 to end residues) expressed in baculovirus infected Sf21 insect cells using IGF-R1tide as substrate in presence of [gamma-33P]-ATP or [gamma-32P]-ATP
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 427.29, ALogP 3.27, HBA 7, HBD 2, PSA 98.72, QED 0.49
Compound (SMILES): NCCCc1nnc(Cc2c[nH]c3ccccc23)n1Cc1ccc(Cl)c(Cl)c1
InChIKey: HIBXMVVDJHBBHN-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-Tyr-SRIF from recombinant human SST2A receptor expressed in CHOK1 cell membranes after 90 mins by gamma counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 414.34, ALogP 4.6, HBA 4, HBD 2, PSA 72.52, QED 0.46
Compound (SMILES): CC(C)NC1C2CC3CC1CC(CNc1nc(NCc4ccccc4OC(F)(F)F)ncc1C#N)(C3)C2
InChIKey: VVVWVXMGSDQGMQ-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of recombinant human full length PKCtheta using biotin-labelled STK substrate-1 as substrate after 60 mins by fluorescence assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 514.6, ALogP 5.46, HBA 7, HBD 3, PSA 94.89, QED 0.41
Compound (SMILES): N#Cc1ccc(N2CCC(Oc3ccc(F)cc3F)CC2)c(NC(=O)c2cc3n(n2)CCC3)c1
InChIKey: JYYJJTDBAQQRNF-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 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 463.49, ALogP 4.28, HBA 6, HBD 1, PSA 83.18, QED 0.61
Compound (SMILES): Cc1ncnc2c1ccn2[C@@H]1C[C@H](Oc2cc(C(F)F)c(F)c3c2CNCC3C)[C@@H](O)[C@H]1O
InChIKey: BPGCVTQZZBZDRO-PNPPBUIGSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 462.47, ALogP 3.14, HBA 7, HBD 3, PSA 92.43, QED 0.55
Compound (SMILES): CC(C)Cn1nc(-c2ccc3cc(OC4CC4)ccc3c2)c2c(N)ncnc21
InChIKey: QWIKWRWSWFBJEY-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of recombinant Toxoplasma gondii CDPK1 using Biotin-C6-PLARTLSVAGLPGKK as substrate after 90 mins in presence of ATP by luciferase reporter gene assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 373.46, ALogP 4.43, HBA 6, HBD 1, PSA 78.85, QED 0.56
Compound (SMILES): COC(=O)Nc1ccc(-c2c[nH]c([C@@H]3[C@@H](c4ccccc4)CCN3C(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)n2)cc1
InChIKey: CDVABLLMEJYRTE-MEUNYIKCSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of activated coagulation factor 11 (unknown origin) assessed as inhibitory constant
Measurement: Ki = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 595.06, ALogP 5.65, HBA 8, HBD 2, PSA 130.92, QED 0.23
Compound (SMILES): O=c1c(-c2ccccc2Cl)c2n(c(=O)n1CCCCN1CCCC(c3c[nH]c4ccccc34)C1)CCCC2
InChIKey: GXSSUFRMGVMARC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor expressed in CHO-K1 cell membranes incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 531.1, ALogP 5.81, HBA 5, HBD 1, PSA 63.03, QED 0.31
Compound (SMILES): CCc1ccc(COc2ccc(C3CN(C(=O)c4cc(COC[C@@H](O)CO)ccn4)C3)cc2OC)cc1
InChIKey: BEZUEVSUTKZIJJ-VWLOTQADSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human CSF1R tyrosine kinase domain (538 to 972 residues) using Poly(Glu, Tyr)-biotinylated peptide as substrate preincubated for 5 mins followed by substrate addition and measured after 10 mins by HTRF assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 506.6, ALogP 3.34, HBA 7, HBD 2, PSA 101.35, QED 0.39
Compound (SMILES): O=C(Oc1cccc(N2CCS(=O)(=O)CC2)c1)N1CCN(Cc2cccc(-c3ccccc3)c2)CC1
InChIKey: OHHURVPXRFSQKN-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant MBP-tagged FAAH expressed in Escherichia coli cells using AAMCA as substrate incubated for 15 mins followed by substrate addition and measured after every 20 mins for 4 hrs by fluorescence based assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 505.64, ALogP 3.91, HBA 6, HBD 0, PSA 70.16, QED 0.52
Compound (SMILES): CC1=C2C[C@@]3(C)O[C@@](C)([C@@H]2CC1=O)[C@H]1CC(=O)[C@@](C(C)C)(CC3=O)O1
InChIKey: IDHDYVPQAROGOA-CLZYOGPISA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to recombinant human HSP90 alpha by Surface plasmon resonance analysis
Measurement: Kd = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 346.42, ALogP 2.56, HBA 5, HBD 0, PSA 69.67, QED 0.73
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\OCc1csc2ccc(Cl)cc12
InChIKey: KADHCGVDAHBTIL-OPFSNCLPSA-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 = 515 nM (pChEMBL 6.289999961853027)
Descriptors: MW 542.19, ALogP 8.79, HBA 5, HBD 0, PSA 47.89, QED 0.28
Compound (SMILES): CCc1ccc(N2CCC(c3n[nH]c4c3C(O)(C(F)(F)F)CC(=O)N4)CC2)nc1
InChIKey: PCBSZKOSTVUCPM-UHFFFAOYSA-N
Target: Phosphatidylcholine-sterol acyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04180
Assay: Activation of LCAT in human plasma using [14C]cholesterol as substrate in presence of HDL3 incubated for 16 hrs by Ellman's method
Measurement: EC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 409.41, ALogP 2.84, HBA 5, HBD 3, PSA 94.14, QED 0.72
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc(NC(=O)C3CC3)c2)c(F)c1)c1cccn(-c2ccc(F)cc2)c1=O
InChIKey: UFWJGUUHERHCOL-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Displacement of fluorescein labeled ATP probe from full length His/GST-tagged RIPK3 (unknown origin) incubated for 60 mins by HTRF assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 502.48, ALogP 4.9, HBA 6, HBD 2, PSA 102.32, QED 0.37
Compound (SMILES): Cn1nccc1-c1cc(NCCO)c2nnn(-c3cccc(O)c3)c2c1
InChIKey: FHXIPRMDSPBVJJ-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of recombinant human CD73 expressed in CHO cells using AMP as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by colorimetric assay
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 350.38, ALogP 1.93, HBA 8, HBD 3, PSA 101.02, QED 0.51
Compound (SMILES): COc1cc2nc(C)nc(N[C@H](C)c3cccc(C)c3)c2cc1-c1ccc(=O)[nH]c1
InChIKey: PAPJYYWFSHPGFK-OAHLLOKOSA-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 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 400.48, ALogP 4.78, HBA 5, HBD 2, PSA 79.9, QED 0.5
Compound (SMILES): CCS(=O)(=O)N1CCN(C2(CNC(=O)c3ccc(Cl)cc3Cl)CCC(F)(F)CC2)CC1.Cl
InChIKey: QUFYYZXGFRBXPS-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of glycine transporter-1B in human JAR cells assessed as reduction in [14C]glycine uptake preincubated for 10 mins followed by [14C]glycine addition measured after 3 hrs by scintillation proximity assay
Measurement: IC50 = 36.4 nM (pChEMBL 7.440000057220459)
Descriptors: MW 498.42, ALogP 3.64, HBA 4, HBD 1, PSA 69.72, QED 0.65
Compound (SMILES): Cc1ccc2oc(-c3ccc(OCCCCCCN4CCCCCC4)cc3)cc(=O)c2c1
InChIKey: UKIGXRPAJQOYHR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human histamine H3 receptor stably expressed in HEK293 cell membrane after 90 mins
Measurement: Ki = 159.8 nM (pChEMBL 6.800000190734863)
Descriptors: MW 433.59, ALogP 6.58, HBA 4, HBD 0, PSA 42.68, QED 0.36
Compound (SMILES): Cc1ccc(O)c2c1C[C@H](C)OC2=O
InChIKey: YETSBBYQOFXYGV-ZETCQYMHSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB using kynuramine as substrate incubated for 10 mins by UPLC-ESI-MS/MS analysis
Measurement: IC50 = 40900 nM (pChEMBL 4.389999866485596)
Descriptors: MW 192.21, ALogP 1.8, HBA 3, HBD 1, PSA 46.53, QED 0.64
Compound (SMILES): CCC1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CO)NC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](Cc1ccc(-c3ccccc3)cc1)C(=O)N2
InChIKey: NHPVRNNXFZLMPU-IOSLPDJESA-N
Target: Myeloblastin (SINGLE PROTEIN), Homo sapiens
UniProt: P24158
Assay: Inhibition of purified human proteinase 3 using MeOSuc-AAPV-MCA as substrate by fluorescence based assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 1615.86
Compound (SMILES): CC(C)(C)C(=O)N1CCSC1c1ccccc1
InChIKey: XSCNYCNANXCOJK-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 = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 249.38, ALogP 3.31, HBA 2, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(OCCCN2CCCC2)cc1
InChIKey: BWKFISMPBGBLSK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human H3 receptor expressed in HEK293 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 456.58, ALogP 3.91, HBA 7, HBD 1, PSA 77.1, QED 0.42
Compound (SMILES): COc1ccc2c(c1)c(-c1[nH]c3cccc[n+]3c1C)cn2S(=O)(=O)c1ccccc1.[Br-]
InChIKey: OWCISIJGWMSOHY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in CHOK1 cells incubated for 1 hr by liquid scintillation counter method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 418.5, ALogP 3.93, HBA 4, HBD 1, PSA 68.19, QED 0.45
Compound (SMILES): COCC(=O)N1CCC(c2ccc3nc(C)nc(N[C@H](C)c4cccc(C)c4)c3c2)CC1
InChIKey: NCKDNXAUPLXRBM-GOSISDBHSA-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 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 432.57, ALogP 4.77, HBA 5, HBD 1, PSA 67.35, QED 0.61
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(-c3nc4sccn4c3/C=N/OCc3ccc(Cl)c(Cl)c3)ccc21
InChIKey: XEVQQYOJAMMTIB-FJEPWZHXSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human PXR transfected in human HepG2 cells cotransfected with CYP3A4 incubated for 23 hrs by luciferase reporter gene assay
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 512.51, ALogP 8.27, HBA 5, HBD 0, PSA 38.89, QED 0.2
Compound (SMILES): Cl.NCc1cc(Oc2cccc(C(=O)N[C@H]3COCC[C@@H]3O)c2)nc(C(F)(F)F)c1
InChIKey: IPZJKIPIIGMPSX-YYLIZZNMSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 411.38, ALogP 2.23, HBA 6, HBD 3, PSA 106.7, QED 0.7
Compound (SMILES): N#Cc1cccc(-n2cc(NC(=O)[C@@]3(F)CCCN(C#N)C3)nn2)c1
InChIKey: NXIXHDVRCMUPTE-MRXNPFEDSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: USP30 Biochemical IC50 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 0.05 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 50 nM of TAMRA labelled peptide linked to ubiquitin via an iso-peptide bond as fluorescence polarisation substrate. 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 540 nm; λ Emission 590 nm.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 339.33, ALogP 1.36, HBA 7, HBD 1, PSA 110.63, QED 0.85
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: BOCDAFYZGLYEEG-JZTUSRNHSA-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 2717.17
Compound (SMILES): COC(=O)c1ccccc1-n1cc(CNC(=O)c2cnc3ccc(-c4cnc(OC)c(NS(=O)(=O)c5ccc(F)cc5F)c4)cn23)nn1
InChIKey: GDKVKIGRSSLHPJ-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human full-length N-terminal His-tagged p110alpha/p85alpha expressed in baculovirus expression system using PIP2 as substrate measured after 1 hr by kinase-glo assay
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 674.65, ALogP 3.78, HBA 12, HBD 2, PSA 171.7, QED 0.2
Compound (SMILES): Cc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1
InChIKey: BHOZITIWJBGALO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK (unknown origin) using ATF-2 as substrate after 1 hr by ELISA
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 336.37, ALogP 3.93, HBA 3, HBD 2, PSA 70.67, QED 0.76
Compound (SMILES): c1cc(CN2CCCCC2)cc(-c2ccc(-c3cn([C@H]4CN5CCC4CC5)nn3)s2)c1
InChIKey: XTNDWYMKDRTBHT-QHCPKHFHSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in Wistar rat brain membrane incubated for 3 hrs by gamma counting analysis
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 433.63, ALogP 4.93, HBA 6, HBD 0, PSA 37.19, QED 0.57
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: SRYMGCDEBQJMBP-DNNLFIJOSA-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 2733.16
Compound (SMILES): COC(=O)N1CCN([C@H]2CC[C@H](Nc3ncnc4ccc(C#N)cc34)CC2)CC1
InChIKey: YCFRZMCRPHNZOC-QAQDUYKDSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant CLK1 expressed in Escherichia coli
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 394.48, ALogP 2.61, HBA 7, HBD 1, PSA 94.38, QED 0.85
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccn2)cc1)CC1CC1c1cc(Cl)ccc1OC.Cl
InChIKey: KOSPWJNYFUWBGQ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]-SCH23390 from recombinant human D1 receptor transiently expressed in HEKT cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 506.09, ALogP 6.44, HBA 4, HBD 1, PSA 54.46, QED 0.27
Compound (SMILES): CNC(=O)c1cc(S(F)(F)(F)(F)F)cc(NS(=O)(=O)c2cc(Br)cc(Cl)c2O)c1O
InChIKey: VAZWKKNFRGLKJW-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of FITC-labelled DEEEIDVVSVE from N-terminal SUMO-fused 6His-tagged WDR5 (unknown origin) (22 to 334 residues) expressed in Escherichia coli BL21(DE3) shaken for 2 mins and incubated for 60 mins by fluorescence polarization assay
Measurement: Kd = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 561.73, ALogP 5.33, HBA 5, HBD 4, PSA 115.73, QED 0.29
Compound (SMILES): Cn1cc(NC(=O)c2cn(Cc3ccc(Cl)c(Cl)c3)c(=O)c3cn[nH]c23)cn1
InChIKey: VEIKPAAYZNYDMI-UHFFFAOYSA-N
Target: Fascin (SINGLE PROTEIN), Homo sapiens
UniProt: Q16658
Assay: Inhibition of human (His8)2-tagged fascin (1 to 493 residues) expressed in Escherichia coli BL21(DE3) pLysS assessed as reduction in F-actin bundling preincubated for 30 mins followed by F-actin addition and measured after 45 mins by Coomassie blue staining-based SDS-PAGE analysis
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 417.26, ALogP 3.07, HBA 6, HBD 2, PSA 97.6, QED 0.53
Compound (SMILES): COc1ccc(Nc2nnc(-n3nc(C)cc3C)c3ccccc23)c(OC)c1
InChIKey: VWPOGPIRBVGPBN-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay
Measurement: IC50 = 3470 nM (pChEMBL 5.460000038146973)
Descriptors: MW 375.43, ALogP 4.19, HBA 7, HBD 1, PSA 74.09, QED 0.56
Compound (SMILES): Cc1cc(O)c(-c2ccc(C3(CN(C)C)CC3)cc2)c2c1[nH]c(=O)c1ccccc12
InChIKey: KHQFPRDFPBIOPX-UHFFFAOYSA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: Inhibition of human TOPK using MBP as substrate after 2 hrs in presence of [gamma-33P]-ATP by filter-binding method
Measurement: IC50 = 143.9 nM (pChEMBL 6.840000152587891)
Descriptors: MW 398.51, ALogP 4.96, HBA 3, HBD 2, PSA 56.33, QED 0.48
Compound (SMILES): COC(=O)c1c(CCCCCCCC(=O)NO)cccc1OC
InChIKey: LWVOHOLNWJCRTG-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using ZMAL (Z-(Ac)Lys-AMC fluorogenic substrate incubated for 90 mins by fluorescence method
Measurement: IC50 = 215.4 nM (pChEMBL 6.670000076293945)
Descriptors: MW 323.39, ALogP 2.87, HBA 5, HBD 2, PSA 84.86, QED 0.3
Compound (SMILES): COc1cc2c(cc1OC)CN(C=O)CC2
InChIKey: ARFLPTKBAXCEKC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of recombinant human PDE4D catalytic domain using [3H]cAMP as substrate measured after 30 mins by scintillation proximity assay
Measurement: IC50 = 58500 nM (pChEMBL 4.230000019073486)
Descriptors: MW 221.26, ALogP 1.22, HBA 3, HBD 0, PSA 38.77, QED 0.72
Compound (SMILES): C[C@H](NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CS)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](CS)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O)[C@@H](C)O
InChIKey: PFIFYMFBXPPUSW-KCJHVUBXSA-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 1456.72
Compound (SMILES): COc1ccc(C2=NN(C(C)C)C(=O)[C@@H]3CC=CC[C@H]23)cc1-c1ccc(C(=O)NCc2ccco2)s1
InChIKey: ZIRYKILKBJTHRD-LEWJYISDSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei PDEB1 catalytic domain (565 to 918 residues) expressed in Escherichia coli BL21 incubated for 20 mins using cAMP as substrate by PDELight HTS cAMP phosphodiesterase Kit based luminometry
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 503.62, ALogP 5.48, HBA 6, HBD 1, PSA 84.14, QED 0.43
Compound (SMILES): O=C(Cn1cccc(O)c1=O)NCCc1c[nH]c2ccccc12
InChIKey: NRCSONGNAATKNC-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human recombinant ERAP2 expressed in baculovirus infected Sf9 cells using omniMMP fluorogenic substrate incubated for 5 to 10 mins by fluorescence spectrophotometry analysis
Measurement: IC50 = 31300 nM (pChEMBL 4.5)
Descriptors: MW 311.34, ALogP 1.39, HBA 4, HBD 3, PSA 87.12, QED 0.67
Compound (SMILES): Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)CCCCC2
InChIKey: RCOUFBHYCURAJB-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human p97 using ATP as substrate after 60 mins by ADP-Glo assay
Measurement: IC50 = 82.8 nM (pChEMBL 7.079999923706055)
Descriptors: MW 425.54, ALogP 4.71, HBA 5, HBD 2, PSA 85.83, QED 0.45
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: FZAYLBZSNRRXLG-HIIGOLGTSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Negative allosteric modulation of 10 uM Rpt5-activated human erythrocytes 20S proteasome chymotrypsin like activity using Suc-LLVY-AMC as substrate measured every 1 min up to 60 mins by fluorescence assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 1463.76
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C2\C(=O)N(Cc3ccccc3)c3ccc(Cl)cc32)cc1
InChIKey: MYZKXOBWXUDLLE-QQTULTPQSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 4829.7 nM (pChEMBL 5.320000171661377)
Descriptors: MW 440.91, ALogP 3.35, HBA 5, HBD 2, PSA 104.86, QED 0.59