lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(C(=O)N[C@@H](C(=O)N2CCC3(CC2)C(=O)N(C)CN3c2ccccn2)C2CCCCC2)c1
InChIKey: ZYWVMRSBMUHSJC-RUZDIDTESA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of C-terminal FLAG-tagged human autotaxin expressed in Freestyle 293 cells assessed as reduction in choline release from LPC 16:0 pre-incubated for 10 mins before LPC addition and measured after 1 hr by choline oxidase/HRP coupled assay
Measurement: IC50 = 905 nM (pChEMBL 6.039999961853027)
Descriptors: MW 503.65, ALogP 3.37, HBA 5, HBD 1, PSA 85.85, QED 0.68
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1nnn2-c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIKey: VDNMVRTUEABETC-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate as substrate and CoQ10 as co-substrate preincubated for 30 mins followed by substrate addition by DCIP coupled microplate reader assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 487.36, ALogP 5.75, HBA 5, HBD 0, PSA 64.85, QED 0.3
Compound (SMILES): C=C(C)[C@@H](O)Cc1c(O)ccc([C@@H]2COc3cc(OC)c(CC=C(C)C)c(OC)c3C2)c1O
InChIKey: CFGMHEOLHSWCTF-SBUREZEXSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B (1 to 321 residues) expressed in Escherichia coli using p-nitrophenyl phosphate as substrate incubated for 30 mins
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 454.56, ALogP 4.82, HBA 6, HBD 3, PSA 88.38, QED 0.5
Compound (SMILES): Cc1cccc(-c2nnc(-c3ccc(S(N)(=O)=O)cc3)o2)c1
InChIKey: RLDHXCUDVJYDFZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 using 4-NPA as substrate measured for 3 mins by spectrophotometry
Measurement: Ki = 103.74 nM (pChEMBL 6.980000019073486)
Descriptors: MW 315.35, ALogP 2.36, HBA 5, HBD 1, PSA 99.08, QED 0.8
Compound (SMILES): O=C(O)C(=O)Nc1cnc2ccccc2c1
InChIKey: BMNNICGLMNPALJ-UHFFFAOYSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis PTPB expressed in Escherichia coli BL21 (DE3) using p-nitrophenyl phosphate as substrate measured after 30 mins by UV-vis spectrophotometric method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 216.2, ALogP 1.26, HBA 3, HBD 2, PSA 79.29, QED 0.7
Compound (SMILES): OC1Oc2ccccc2C(O)/C1=C/c1ccco1
InChIKey: HKJQPXWGVAFVDC-FLIBITNWSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin)
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 244.25, ALogP 2.11, HBA 4, HBD 2, PSA 62.83, QED 0.81
Compound (SMILES): COC(=O)C(C)c1ccc(-c2ccc(NCc3nc(C)c(C)nc3C)cc2)c(F)c1
InChIKey: UDFDMGPYOKAYCP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB expressed in baculovirus infected in BTI cells using kynuramine as substrate after 30 mins by fluorescence based assay
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 407.49, ALogP 5.1, HBA 5, HBD 1, PSA 64.11, QED 0.58
Compound (SMILES): CCP(=O)(OC)c1ccc2oc(-c3c(F)ccc(Cl)c3F)nc2c1
InChIKey: ZMFJQRFOJVJVSO-UHFFFAOYSA-N
Target: Utrophin (SINGLE PROTEIN), Homo sapiens
UniProt: P46939
Assay: Modulation of human utrophinA expressed in mouse H2K cells assessed as upregulation of utrophin production after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 371.71, ALogP 5, HBA 4, HBD 0, PSA 52.33, QED 0.48
Compound (SMILES): CC(C)c1ccc(-c2c(F)cc(-n3nnc4c3C(=O)c3ccccc3C4=O)cc2F)cc1
InChIKey: UVOILQWCBOYCMK-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate as substrate and CoQ10 as co-substrate preincubated for 30 mins followed by substrate addition by DCIP coupled microplate reader assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 429.43, ALogP 5.11, HBA 5, HBD 0, PSA 64.85, QED 0.4
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CN(C)C2)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: WTZPQXWWWHBXMA-VWNXMTODSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 503.65, ALogP 4.67, HBA 6, HBD 2, PSA 100.21, QED 0.35
Compound (SMILES): O=S(=O)(NCc1cccc(C(F)(F)F)c1)c1cc(Cl)c(Oc2cccc(N3CCNCC3)c2)s1
InChIKey: MWOAJDCTLPMDGA-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: β-Glucuronidase Activity Assay: The β-glucuronidase assay was performed by the addition of 0.5 μl of compound (or DMSO) to the well of a black 384-well plate followed by the addition of 30 μl of diluted β-glucuronidase enzyme. The enzyme was diluted in assay buffer (50 mM HEPES, pH 7.4) plus 0.0166% Triton X-100 for a final enzyme concentration of 50 pM and final detergent concentration of 0.01%. After a 15 minute incubation at room temperature (23° C.), 20 ul of substrate, 4-Methylumbelliferyl β-D-glucuronide hydrate (4MUG) diluted into assay buffer, was added to the reaction for a final concentration of 125 uM. β-glucuronidase hydrolyzes the non-fluorescent 4MUG resulting in a fluorescent product, 4-methylumbelliferyl. After a 30 minute incubation at room temperature, the reaction was stopped by the addition of 20 ul 1 M Na2CO3. The fluorescence (in relative fluorescence units, RFU) was measured using a 355 nm excitation filter and 460 nm emission filter using a Victor V (Perkin Elmer) plate reader. Minimum (min) controls were performed using reactions with no enzyme. Maximum (max) controls were performed using no compound. 1% DMSO was maintained in all reactions. Percent inhibition was calculated using RFU data by the following formula: [1−(assay readout-average of min)/(Average of Max-Average of Min)]×100
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 532.01, ALogP 5.1, HBA 6, HBD 2, PSA 70.67, QED 0.44
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3nc(C)c(SCc4ncc(C(C)(C)C)o4)s3)C2)cc1
InChIKey: LXESGOTXIVUNEN-HXUWFJFHSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged CDK2/cyclinA1 expressed in baculovirus infected Sf9 insect cells using FRET-labeled Ser/Thr 12 as substrate measured after 1 hr by Z'-lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 539.73, ALogP 5.87, HBA 8, HBD 2, PSA 100.36, QED 0.27
Compound (SMILES): Cc1[nH]ccc1C(=O)O
InChIKey: YBJBJOLFTYIFKP-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81 to T451 residues) Cys330Ser mutant expressed in HEK293S GnTI cells using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 125.13, ALogP 1.02, HBA 1, HBD 2, PSA 53.09, QED 0.59
Compound (SMILES): Nc1nccc2cc(CNC(=O)[C@@H]3CCCN3C(=O)[C@H](NC3CCCCC3)C3CCCCC3)ccc12
InChIKey: COZMDJBJIVVNGJ-IZZNHLLZSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of factor 11a (unknown origin)
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 491.68, ALogP 4.3, HBA 5, HBD 3, PSA 100.35, QED 0.54
Compound (SMILES): CC[C@@]12C=C(CNC(=S)NC(=O)c3ccc(F)cc3)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42
InChIKey: RTQLWHZAEOBSAJ-NAKRPHOHSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P54750
Assay: Inhibition of PDE1A (unknown origin)
Measurement: IC50 = 26280 nM (pChEMBL 4.579999923706055)
Descriptors: MW 488.63, ALogP 5.03, HBA 4, HBD 2, PSA 49.3, QED 0.51
Compound (SMILES): CC(C)Oc1cc(N2CCOC[C@H]2C)nc2c(-c3ccn[nH]3)nccc12
InChIKey: KHKWQJQESOKKHK-CYBMUJFWSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of 5'-TAMRA-labeled tracer 3',6'-bis(dimethylamino)-N-(4-{[2(1H-indol-4-yl)-6-(morpholin-4-yl)-pyrimidin-4-yl]amino}butyl)-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-5-carboxamide binding to recombinant human full-length N-terminal Flag-tagged ATR expressed in HEK293-6E cells co-expressing human full-length STREP-tagged ATRIP preincubated for 10 mins followed by tracer addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 353.43, ALogP 3.03, HBA 6, HBD 1, PSA 76.16, QED 0.78
Compound (SMILES): Cn1nnc2ccc(C(=O)NC3CN(c4ccc(F)c(F)c4)C3)c(N)c21
InChIKey: HIHLWOFGASMNKN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 2427 nM (pChEMBL 5.619999885559082)
Descriptors: MW 358.35, ALogP 1.45, HBA 6, HBD 2, PSA 89.07, QED 0.69
Compound (SMILES): CCC(C)(C)NCC(O)c1cccc(OC(=O)N(C)C)c1.Cl
InChIKey: ZQQMJIWIROIAED-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using S-acetylthiocholine iodide as substrate preincubated for 60 mins followed by substrate addition and measured for 5 mins by Ellman's method
Measurement: IC50 = 4150 nM (pChEMBL 5.380000114440918)
Descriptors: MW 294.4, ALogP 2.56, HBA 4, HBD 2, PSA 61.8, QED 0.85
Compound (SMILES): O=C(NO)c1ccc(NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIKey: MUKKOILSTCMWPL-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of C-terminal His-tagged and N-terminal GST-tagged full length human HDAC3 expressed in baculovirus expression system co-expressed with human NCOR2 using FAM-RHKK(Ac)-NH2 substrate incubated for 3 hrs by EMSA method
Measurement: IC50 = 672 nM (pChEMBL 6.170000076293945)
Descriptors: MW 392.25, ALogP 4.1, HBA 3, HBD 3, PSA 78.43, QED 0.42
Compound (SMILES): CC(C)CC(C(=O)c1ccc(OCCN(C)C)cc1)c1ccccc1C1CC1
InChIKey: UKIWRZPNHUGMIK-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Chaperone activity at GCase in wild-type human fibroblasts assessed as increase in GPN-induced reduction of calcium release using Fluo-8AM based fluorescence assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 379.54, ALogP 5.52, HBA 3, HBD 0, PSA 29.54, QED 0.51
Compound (SMILES): O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)COc1ccc(C[C@H](NC(=O)CNC(=O)c2ccc(I)cc2)C(=O)O)cc1)C(=O)O)C(=O)O
InChIKey: OAKVHCGGBFRDIQ-YDPTYEFTSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Displacement of [125I]MIP-1095 from PSMA in human PC3-PIP cells after 1 hr by gamma counter analysis
Measurement: IC50 = 1.33 nM (pChEMBL 8.880000114440918)
Descriptors: MW 974.76, ALogP 1.3, HBA 10, HBD 10, PSA 315.96, QED 0.04
Compound (SMILES): CCc1cc(-c2nnn(CC(=O)OC)c2-c2ccc3c(c2)OCCO3)c(O)cc1O
InChIKey: DOABMHBSNOVERP-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of recombinant HSP90alpha (unknown origin) incubated for 24 hrs in presence of 1-FITC3 probe by fluorescence polarization assay
Measurement: IC50 = 172.79 nM (pChEMBL 6.760000228881836)
Descriptors: MW 411.41, ALogP 2.53, HBA 9, HBD 2, PSA 115.93, QED 0.62
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)Nc2ccc3c(=O)cc(-c4ccccc4)oc3c2)c(C)c1
InChIKey: YYTRBOXSWSKPID-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase 2 catalytic activity using supercoiled pRYG DNA as substrate measured after 45 mins in presence of ATP by agarose gel electrophoresis
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 419.5, ALogP 5.19, HBA 4, HBD 1, PSA 76.38, QED 0.49
Compound (SMILES): COc1ccc(-c2c(C)nc3c(N4CCN(C(=O)OC(C)(C)C)CC4)cc(C)nn23)cc1OC
InChIKey: DRGAMTVEMRNOLY-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Inhibition of human recombinant full-length nSMase expressed in HEK293 cells using sphingomyelin as substrate measured after 1 hr by alkaline phosphatase, choline oxidase and horseradish peroxidase dependent H2O2 detection-coupled amplex reagent based fluorescence assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 467.57, ALogP 4.09, HBA 8, HBD 0, PSA 81.43, QED 0.57
Compound (SMILES): O=C1C(Cc2ccc(O)cc2)=C(Cc2ccc(O)cc2)C(=O)C1(c1ccc(O)cc1)C1(c2ccc(O)cc2)C(=O)C(Cc2ccc(O)cc2)=C(Cc2ccc(O)cc2)C1=O
InChIKey: BIRIZXULSMAMOU-UHFFFAOYSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense C-terminal full length rhodesain expressed in Pichia pastoris using Cbz-PheArg-AMC as substrate measured every 30 sec for 10 mins by fluorescence based assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 798.84, ALogP 6.96, HBA 10, HBD 6, PSA 189.66, QED 0.07
Compound (SMILES): O=C1O/C(=C(/C(=O)O)c2ccc(O)c(O)c2)C(O)=C1c1ccc(O)c(O)c1
InChIKey: MRRYHTCWZKZVIH-JQIJEIRASA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Rattus norvegicus
UniProt: P68403
Assay: Inhibition of PKCbeta in rat RBL2H3 cells assessed as inhibition of mouse anti-DNP IgE-stimulated beta-hexosaminidase release preincubated for 15 mins followed by mouse anti-DNP IgE stimulation and measured after 3 hrs by 4-nitropheny1-2-acetamide-2-deoxy-beta-glucopyranoside substrate based colorimetric method
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 372.29, ALogP 1.83, HBA 8, HBD 6, PSA 164.75, QED 0.27
Compound (SMILES): Cc1ncn(C)c1-c1nnc([C@@H]2C[C@H](N(C)C(=O)c3cccc(Cl)c3)CCO2)[nH]1
InChIKey: BXXHDFMDNCTGJA-CVEARBPZSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in HEK293 cells assessed as IP1 accumulation incubated for 1 hr by IP-one HTRF assay
Measurement: EC50 = 27.2 nM (pChEMBL 7.570000171661377)
Descriptors: MW 414.9, ALogP 3.16, HBA 6, HBD 1, PSA 88.93, QED 0.71
Compound (SMILES): Cc1ccc(-c2ncnc(Nc3ccc4c(N)noc4c3)c2O)cc1
InChIKey: APDXEBKZUQPVFS-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of activated factor IX (unknown origin) using CH3SO2-D-CHG-Gly-Arg-pNA:AcOH as substrate by fluorescence based assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 333.35, ALogP 3.62, HBA 7, HBD 3, PSA 110.09, QED 0.52
Compound (SMILES): C[C@H](CCCNC1CC1)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C
InChIKey: PSTKXGXSKRGNQM-BDOYHBRUSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54619
Assay: Allosteric activation of AMPK alpha2/beta1/gamma1 in human HepG2 cells by scintillation proximity assay
Measurement: EC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 457.74, ALogP 6.09, HBA 3, HBD 3, PSA 52.49, QED 0.33
Compound (SMILES): COc1ccc(C(=O)Nc2nc3cc(N)ccc3s2)cc1
InChIKey: IHIXAMSAAKBQKD-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD in human NCI-H2122 cells expressing CYP4F11 assessed as reduction in cell viability incubated for 96 hrs by cell titer Glo reagent based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 299.36, ALogP 3.14, HBA 5, HBD 2, PSA 77.24, QED 0.73
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC1=C(C)C(=O)C(O)=C(O)C1=O
InChIKey: LDICHMLJMDMIKD-NCZFFCEISA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells assessed as reduction in formation of 4-quinolinol using kynuramine as substrate preincubated with substrate for 10 mins followed by enzyme addition and measured after 20 mins by fluorescence based microplate reader assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 358.48, ALogP 5.59, HBA 4, HBD 2, PSA 74.6, QED 0.44
Compound (SMILES): COc1c2c(cc3c1OCO3)[C@]13C=C[C@H](OC)C[C@@H]1[N@](C2)C[C@H]3OC(=O)C(C)C
InChIKey: ZOYFVDJTZRCAAZ-LPTSHUJBSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate measured for 1 min by spectrophotometric based Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 401.46, ALogP 2.4, HBA 7, HBD 0, PSA 66.46, QED 0.57
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)N1CCC(S(=O)(=O)Nc2nccs2)CC1
InChIKey: GTVXZYLNEPQHKQ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of sepiapterin reductase (unknown origin)
Measurement: IC50 = 9549.93 nM (pChEMBL 5.019999980926514)
Descriptors: MW 434.47, ALogP 3.6, HBA 5, HBD 2, PSA 91.4, QED 0.77
Compound (SMILES): COc1ccc(OCC2c3sccc3CCN2C(=O)c2ccc(Cl)s2)cc1
InChIKey: IMUSHFSLCJRRCP-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1a/GluN2C receptor expressed in Xenopus laevis oocytes assessed as increase in glycine/L-glutamate-induced channel current by two-electrode voltage clamp method
Measurement: EC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 419.95, ALogP 5.29, HBA 5, HBD 0, PSA 38.77, QED 0.56
Compound (SMILES): COc1ccc2nc(-c3c(C)cccc3C)cc([Se]c3ccccc3)c2c1
InChIKey: YOGCBCCTIDFDSU-UHFFFAOYSA-N
Target: Cysteine proteinase B (SINGLE PROTEIN), Leishmania mexicana
UniProt: P36400
Assay: Inhibition of Leishmania mexicana rCPB2.8 using Z-FR-AMC as substrate by spectrofluorometric analysis
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 418.4
Compound (SMILES): Cc1noc(C)c1-n1sc(=O)n(C(C)C)c1=O
InChIKey: UWGQJEYVGSKRFF-UHFFFAOYSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus SrtA delta N24 mutant expressed in Escherichia coli BL21 (DE3) using Abz-LPATG-Dnp substrate incubated for 20 mins by FRET-based assay
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 255.3, ALogP 1.25, HBA 7, HBD 0, PSA 70.03, QED 0.81
Compound (SMILES): O=S(=O)(Nc1ccncn1)c1ccc2c(c1)OCC[C@@H]2c1ccc(C(F)(F)F)cc1-c1ccc(F)cc1
InChIKey: UPYYMOMYWRLGRJ-OAQYLSRUSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) expressed in HEK293 cells assessed as reduction in veratridine-induced depolarization preincubated for 15 to 20 mins followed by veratridine stimulation by 1X red membrane potential dye based FLIPR assay
Measurement: IC50 = 808 nM (pChEMBL 6.090000152587891)
Descriptors: MW 529.52, ALogP 6.02, HBA 5, HBD 1, PSA 81.18, QED 0.32
Compound (SMILES): COc1ccc(-c2c(C)nc3c(N4CC[C@@H](NC(=O)Cc5ccccc5)C4)cc(C)nn23)cc1OC
InChIKey: KIMPSXRLSAAZGI-JOCHJYFZSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Inhibition of human recombinant full-length nSMase expressed in HEK293 cells using sphingomyelin as substrate measured after 1 hr by alkaline phosphatase, choline oxidase and horseradish peroxidase dependent H2O2 detection-coupled amplex reagent based fluorescence assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 485.59, ALogP 3.97, HBA 7, HBD 1, PSA 80.99, QED 0.43
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)ccc12
InChIKey: PPJPXHDKUYOYFM-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase 2 catalytic activity using supercoiled pRYG DNA as substrate measured after 45 mins in presence of ATP by agarose gel electrophoresis
Measurement: IC50 = 20820 nM (pChEMBL 4.679999828338623)
Descriptors: MW 422.42, ALogP 4.17, HBA 6, HBD 1, PSA 119.52, QED 0.38
Compound (SMILES): CCCNC(=O)C1(c2ccc(NC(=O)c3cccc(Cl)c3)cc2)CCC1
InChIKey: UIZYWUYIFDOVIY-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma-stimulated human HeLa cells assessed as reduction in kynurenine production using L-Tryptophan as substrate incubated for 48 hrs by fluorescence based assay
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 370.88, ALogP 4.54, HBA 2, HBD 2, PSA 58.2, QED 0.78
Compound (SMILES): CCC[C@H](C)Oc1nc(N)c2[nH]c(=O)n(CC3CCN(CCN)CC3)c2n1.Cl
InChIKey: QFWXKKWEBOIJGV-YDALLXLXSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK293 cells assessed as induction of NFKappaB activity after 24 hrs by SEAP reporter gene assay
Measurement: EC50 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 377.49, ALogP 0.94, HBA 8, HBD 3, PSA 128.08, QED 0.62
Compound (SMILES): Cc1ccc(-c2ncnc(Nc3ccc(C(=N)N)cc3)c2O)cc1
InChIKey: FQSMNGLHSXWGEE-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of activated factor IX (unknown origin) using CH3SO2-D-CHG-Gly-Arg-pNA:AcOH as substrate by fluorescence based assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 319.37, ALogP 3.19, HBA 5, HBD 4, PSA 107.91, QED 0.44
Compound (SMILES): O=C(N[C@H]1C[C@H](c2nnc(-c3ccc(OC(F)F)cn3)n2-c2ccccc2F)C1)c1ccccn1
InChIKey: NFZIFTVDVOZOII-SHTZXODSSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human TNKS2 (873 to 1162 residues) measured after 20 hrs in presence of NAD+ by fluorescence assay
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 480.45, ALogP 4.14, HBA 7, HBD 1, PSA 94.82, QED 0.43
Compound (SMILES): CCC(=O)NCc1cncc(N2C(=O)c3ccc(Cl)cc3C2(C)C)c1
InChIKey: OZEHXABZZXPKSS-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in human renal leiomyoblastoma cells harboring FDXR/FDX using 1-deoxycorticosterone as substrate by HTRF assay
Measurement: IC50 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 357.84, ALogP 3.66, HBA 3, HBD 1, PSA 62.3, QED 0.91
Compound (SMILES): COc1ccc(/C=C/C(O)=C/C(=O)/C=C/c2ccc(OCc3ccccc3)cc2)cc1OC
InChIKey: WUBSIPPBUJVCDE-IZLHQWGOSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of Glycogen synthase kinase-3 beta (unknown origin)
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 442.51, ALogP 6.02, HBA 5, HBD 1, PSA 64.99, QED 0.24
Compound (SMILES): OC[C@H]1O[C@@H](Oc2c(O)cc(O)cc2/C=C/c2ccc3c(c2)[C@H](c2cc(O)cc(O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](c2ccc(O)cc2)O3)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: INNGEQZGHHNXRT-AVLFVUTBSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) assessed as decrease in p-nitrophenolate formation using using pNPP as substrate incubated for 15 mins by spectrophotometric method
Measurement: IC50 = 32200 nM (pChEMBL 4.489999771118164)
Descriptors: MW 810.76, ALogP 0.01, HBA 18, HBD 13, PSA 309.14, QED 0.09
Compound (SMILES): CNc1cc(N(C)C2CCCCC2)ncn1
InChIKey: MPBOXCMUQRNTQF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 (780 to end residues) expressed in baculovirus infected Sf9 cells using TK-substrate-biotin as substrate incubated for 60 mins in presence of ATP by fluorescence method
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 220.32, ALogP 2.29, HBA 4, HBD 1, PSA 41.05, QED 0.85
Compound (SMILES): Cc1ccc(CN2CCCN(C(=O)c3ccccc3)CC2)c(C)c1
InChIKey: XQVWMAMJEZDLJJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)pentazocine from sigma-1 receptor in guinea pig brain membranes after 120 mins by scintillation counting method
Measurement: Ki = 849 nM (pChEMBL 6.070000171661377)
Descriptors: MW 322.45, ALogP 3.65, HBA 2, HBD 0, PSA 23.55, QED 0.86
Compound (SMILES): CN(C)c1ccc(C2(C(=O)Nc3ccc(C(=O)NO)cc3)CCCC2)cc1
InChIKey: ZLZBJQSJXZRREI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 pre-incubated for 30 mins before Ac-Leu- Gly-Lys(Ac)-AMC substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 367.45, ALogP 3.32, HBA 4, HBD 3, PSA 81.67, QED 0.56
Compound (SMILES): COc1cc(-c2cnc3c(N4C[C@@H](C)O[C@@H](C)C4)snc3c2)ccn1
InChIKey: OTZBVSYFFJQWRC-TXEJJXNPSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Inhibition of tracer 222 binding to recombinant human GST-tagged GAK (1 to 329 residues) expressed in insect cells incubated for 1 hr by Lanthascreen assay
Measurement: IC50 = 545 nM (pChEMBL 6.260000228881836)
Descriptors: MW 356.45, ALogP 3.38, HBA 7, HBD 0, PSA 60.37, QED 0.72
Compound (SMILES): COc1c2c(cc3c1OCO3)[C@]13C=C[C@H](OC)C[C@@H]1[N@](C2)C[C@H]3OC(=O)c1ccc2ccccc2c1
InChIKey: QFZHWLMFKPHPLT-HYOHABMOSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate measured for 1 min by spectrophotometric based Ellman's method
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 485.54, ALogP 4.21, HBA 7, HBD 0, PSA 66.46, QED 0.41
Compound (SMILES): O=C(O)[C@H]1CCCC[C@H]1C(=O)N1CCc2c(OCCO)cccc2[C@H]1CN1C(=O)c2ccccc2C1=O
InChIKey: OAFSXLXCZSBCHE-XPWALMASSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Displacement of AF647-9-mer ETGE peptide from recombinant human biotinylated KEAP1 Kelch domain (322 to 609 residues) expressed in Escherichia coli BL21 (DE3) preincubated for 10 mins followed by AF647-9-mer ETGE peptide addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 506.56, ALogP 2.67, HBA 6, HBD 2, PSA 124.45, QED 0.55
Compound (SMILES): COc1cc2c(cc1O)C(c1ccccc1Br)CNCC2
InChIKey: ZAYRTJOBYAHOEH-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor (unknown origin)
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 348.24, ALogP 3.44, HBA 3, HBD 2, PSA 41.49, QED 0.87
Compound (SMILES): COc1ccc(-c2cnc3c(N4CC[C@@H](NC(C)=O)C4)cc(C)nn23)cc1OC
InChIKey: RJENUUOTWOCXPN-MRXNPFEDSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Inhibition of human recombinant full-length nSMase expressed in HEK293 cells using sphingomyelin as substrate measured after 1 hr by alkaline phosphatase, choline oxidase and horseradish peroxidase dependent H2O2 detection-coupled amplex reagent based fluorescence assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 395.46, ALogP 2.44, HBA 7, HBD 1, PSA 80.99, QED 0.71
Compound (SMILES): Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CC([C@H]4CCCN(CCNS(=O)(=O)C(C)C)C4)C3)cnc12
InChIKey: IZMHLKVDHNLYEA-UXHICEINSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 expressed in rat chem-5 cells assessed as inhibition of CCL22-induced calcium flux measured at 2.5 secs time interval for 45 secs by calcium 6 dye-based FLIPR assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 594.61, ALogP 4.53, HBA 8, HBD 1, PSA 96.25, QED 0.39
Compound (SMILES): Cc1cn([C@H]2C[C@H](n3cc(CNc4ccc(S(N)(=O)=O)cc4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: JHJCKCYGIJXIQG-GVDBMIGSSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 pre-incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 32.9 nM (pChEMBL 7.480000019073486)
Descriptors: MW 477.5, ALogP -0.78, HBA 11, HBD 4, PSA 187.22, QED 0.34
Compound (SMILES): CC(C)C(C(=O)Nc1ccc(C(=O)NO)cc1Cl)c1ccccc1
InChIKey: LPCUZLUJQGEVLI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 pre-incubated for 30 mins before Ac-Leu- Gly-Lys(Ac)-AMC substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 1065 nM (pChEMBL 5.96999979019165)
Descriptors: MW 346.81, ALogP 3.84, HBA 3, HBD 3, PSA 78.43, QED 0.57
Compound (SMILES): CC1(C)CCNc2ccc(NC(=O)Nc3ccc([N+](=O)[O-])cc3)cc21
InChIKey: YCKCCGFFWOWSIU-UHFFFAOYSA-N
Target: Stress-70 protein, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P38646
Assay: Binding affinity to mortalin substrate binding domain (unknown origin)
Measurement: Kd = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 340.38, ALogP 4.33, HBA 4, HBD 3, PSA 96.3, QED 0.57
Compound (SMILES): CCn1cc(NC(=O)OCc2ccccc2)c2cc(-c3nc(CN4CCC[C@H]4CO)cs3)ccc21
InChIKey: WJAKAJAMVIGFAW-QFIPXVFZSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX pre-incubated for 45 mins before fluorogenic substrate-3 addition and measured every minute for 30 mins by fluorescence based assay
Measurement: IC50 = 121.8 nM (pChEMBL 6.909999847412109)
Descriptors: MW 490.63, ALogP 5.49, HBA 7, HBD 2, PSA 79.62, QED 0.34
Compound (SMILES): N#CN1CC(OCc2ccc(-c3cccnc3)cc2)C1
InChIKey: LANGHEOFSKFHAC-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of activated human NAAA using fluorogenic PAMCA and N-4-methylcoumarin as substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 265.32, ALogP 2.43, HBA 4, HBD 0, PSA 49.15, QED 0.8
Compound (SMILES): CC[C@H](CO)Nc1cc(NCc2ccccc2)n2ncc(C(C)C)c2n1
InChIKey: DPQCCKVYNVNRCN-MRXNPFEDSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin)
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 353.47, ALogP 3.65, HBA 6, HBD 3, PSA 74.48, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2ccnc(SCC(=O)c3ccc(-c4ccccc4)cc3)n2)cc1
InChIKey: XLEJQJHLVYRAHX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 476.58, ALogP 4.51, HBA 7, HBD 2, PSA 115.04, QED 0.22
Compound (SMILES): COc1cccc(C(=O)O)c1OCC(O)c1cc(-c2ccc3c(c2)[C@H](N)CO3)cc(C(C)C)c1
InChIKey: BQMFNLPWJNBKOC-WTQRLHSKSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human F11a using D-Leu-Pro-Arg*Rh110-D-Pro as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 463.53, ALogP 4.69, HBA 6, HBD 3, PSA 111.24, QED 0.44
Compound (SMILES): O=c1n(CCCCN2CCC(c3cc(F)cc4oncc34)CC2)nc2ccccn12
InChIKey: NHSJCZWSFCNYLB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at D2 receptor (unknown origin) by HTRF cAMP assay
Measurement: IC50 = 40.5 nM (pChEMBL 7.389999866485596)
Descriptors: MW 409.47, ALogP 3.44, HBA 7, HBD 0, PSA 68.57, QED 0.46
Compound (SMILES): Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN(C)C(CO)(CO)CO)cc2Cl)cccc1-c1cccc(OCCCN2CCC(F)(F)C2)c1C
InChIKey: KNCHTQJZTIPCIA-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 by HTRF assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 765.3, ALogP 6.31, HBA 10, HBD 3, PSA 131.54, QED 0.1
Compound (SMILES): COc1ncc(-c2ccc3ncn(C[C@@H](C)C(=O)NC4CC4(F)F)c(=O)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1Cl
InChIKey: VYNXLCWQPZSQMA-PDNQZYNLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:3PS peptide as substrate preincubated for 15 mins followed by ATP addition at Km concentration and further incubated for 150 mins by ADP-Glo assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 622.02, ALogP 4.22, HBA 8, HBD 2, PSA 132.28, QED 0.29
Compound (SMILES): CCOC(=O)Cc1nn(CNC(=O)CN2CCN(c3cccc(C)c3C)CC2)c(=O)c2c(F)cccc12
InChIKey: MEEZUURTMFBPDX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from SERT receptor (unknown origin) by cell based radioligand competitive binding analysis
Measurement: IC50 = 1241 nM (pChEMBL 5.909999847412109)
Descriptors: MW 509.58, ALogP 2.15, HBA 8, HBD 1, PSA 96.77, QED 0.47
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CC[C@H](C(=O)O)C3)cc2Cl)cccc1-c1ccccc1
InChIKey: GPGPWTGVBMLDEZ-MHZLTWQESA-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 by HTRF assay
Measurement: IC50 >= 10 nM (pChEMBL 8)
Descriptors: MW 567.09, ALogP 7.25, HBA 5, HBD 1, PSA 82.79, QED 0.22
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)N3CCCC[C@H]3C(=O)N[C@@H](CCc3ccccc3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)cccc12
InChIKey: MKNCAFDCRIGOAN-YCVJPRETSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Binding affinity to FKBP52 FK1 domain (1 to 148 residues) (unknown origin) by isothermal calorimetric analysis
Measurement: Kd = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 679.84, ALogP 2.4, HBA 7, HBD 6, PSA 198.02, QED 0.08
Compound (SMILES): COc1c(O)cc2c3c1C[C@@H](C)C[C@H](OC)[C@H](O3)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)C[C@@H](O)/C=C(\C)C(=O)N2
InChIKey: VFUDTWBANAOTEF-YRTOUZEESA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of HSP90alpha (unknown origin)
Measurement: IC50 = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 562.66, ALogP 3.46, HBA 9, HBD 4, PSA 158.8, QED 0.4
Compound (SMILES): CC(O)CN1[C@H](C)CN(CCSC(c2ccc(F)cc2)c2ccc(F)cc2)C[C@@H]1C
InChIKey: GVCYHQGCEQPNRF-DFNIBXOVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat striatum membranes incubated for 120 mins by microbeta scintillation counting method
Measurement: Ki = 23.1 nM (pChEMBL 7.639999866485596)
Descriptors: MW 434.6, ALogP 4.56, HBA 4, HBD 1, PSA 26.71, QED 0.66
Compound (SMILES): CC1CCN(c2cc(C(C)(C)C)ccc2CNC(=O)Cc2ccc3c(c2)OCO3)CC1
InChIKey: KZXRAQMKAQVDHH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at capsaicin-induced human TRPV1 expressed in CHOK1 cells by FLIPR assay
Measurement: Ki = 22.7 nM (pChEMBL 7.639999866485596)
Descriptors: MW 422.57, ALogP 4.81, HBA 4, HBD 1, PSA 50.8, QED 0.75
Compound (SMILES): O=C(N[C@H]1CN(S(=O)(=O)c2ccccc2)C[C@@H]1C(=O)N1C[C@H]2CCNC[C@H]21)c1cc(-c2ccccc2Cl)on1
InChIKey: NHTDTZXOVIGTRC-BUMWVMDLSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHSR expressed in HEK293 cells assessed as increase in IP1 accumulation measured after 90 mins in presence of LiCl by HTRF assay
Measurement: EC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 570.07, ALogP 2.23, HBA 7, HBD 2, PSA 124.85, QED 0.47
Compound (SMILES): Nc1cc(Cn2c(C(=O)O)c(-c3ccc[nH]c3=O)c3ccc(Cl)cc32)ccn1
InChIKey: JORQHGBKRCVXOJ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV NS5B polymerase
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 394.82, ALogP 3.37, HBA 5, HBD 3, PSA 114, QED 0.49
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIKey: YAPSGWICYFOODP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 60.8 nM (pChEMBL 7.21999979019165)
Descriptors: MW 418.43, ALogP 0.84, HBA 6, HBD 1, PSA 143.92, QED 0.58
Compound (SMILES): N[C@@H](Cc1cn(-c2nc(Cl)nc(N3CCOCC3)n2)c2ccccc12)C(=O)O
InChIKey: IILIBUVFYRUVSK-ZDUSSCGKSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate incubated for 10 mins followed by substrate addition and measured after 2 mins by EIA assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.84, ALogP 1.26, HBA 8, HBD 2, PSA 119.39, QED 0.65
Compound (SMILES): CN(C)C(=O)c1ccc(Nc2cc(N3CC[C@@](C#N)(C4CC4)C3=O)ccn2)nc1
InChIKey: CFHPNFDEUWSEIR-OAQYLSRUSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin)
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 390.45, ALogP 2.58, HBA 6, HBD 1, PSA 102.22, QED 0.84
Compound (SMILES): CN(C)Cc1csc(-c2ccc3[nH]cc(C(=O)O)c3c2)n1
InChIKey: CGPFWPAPWXBYPG-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX pre-incubated for 45 mins before fluorogenic substrate-3 addition and measured every minute for 30 mins by fluorescence based assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 301.37, ALogP 3.05, HBA 4, HBD 2, PSA 69.22, QED 0.78
Compound (SMILES): CCN(CC)c1ccc2c(c1)OC(=O)CC(C(=O)OC)=C2.Cl
InChIKey: MQRPZZGVAPLVCF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibitory constant incubated for 6 hrs by stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 289.33, ALogP 2.4, HBA 5, HBD 0, PSA 55.84, QED 0.63
Compound (SMILES): O=C(CCc1ccccc1)N1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5
InChIKey: KMYDIUHNPJAHHN-CTZUUEIXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 88.96 nM (pChEMBL 7.050000190734863)
Descriptors: MW 492.58, ALogP 4.32, HBA 4, HBD 3, PSA 85.79, QED 0.4
Compound (SMILES): COc1ccc(-c2cnn3c(N)c(-c4ccccc4)c(NCCCN(C)C)nc23)cc1OC
InChIKey: ZHPRBIFEDSMSRL-UHFFFAOYSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of KIF5B-RET (unknown origin) transfected in mouse Ba/F3 cells assessed as reduction in cell viability incubated for 48 hrs by brightglo-luciferase reporter gene assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 446.56, ALogP 4.03, HBA 8, HBD 2, PSA 89.94, QED 0.38
Compound (SMILES): Cc1ccc(CN2CCCN(C(=O)c3cccs3)CC2)c(C)c1
InChIKey: GTVSQHWPBNVROW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)pentazocine from sigma-1 receptor in guinea pig brain membranes after 120 mins by scintillation counting method
Measurement: Ki = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 328.48, ALogP 3.71, HBA 3, HBD 0, PSA 23.55, QED 0.86
Compound (SMILES): O=C(CCCc1ccccc1)C(=O)NCCc1ccc(Oc2ccnc(Cl)n2)cc1
InChIKey: IFAVDLARDLVRRS-UHFFFAOYSA-N
Target: Phospholipase A and acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWW9
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT2 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 423.9, ALogP 4.17, HBA 5, HBD 1, PSA 81.18, QED 0.39
Compound (SMILES): Cc1cc(=O)oc2ccc(N3C(=O)C4=C(SC[C@@H](NC(=O)[C@@H](N)Cc5ccc(O)cc5)C(=O)NCC(=O)N[C@@H](Cc5ccccc5)C(=O)NNC(=O)[C@H](Cc5ccccc5)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc5ccc(O)cc5)CS4)C3=O)cc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: IZNGBBMEBCZHBX-FTMHIQFLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO cell membranes after 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 1224.34
Compound (SMILES): N#CC(NC(=O)Nc1c2c(cc3c1CCC3)CCC2)c1ccccc1
InChIKey: ZEQAAZWCPRSSMY-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS-primed human THP1 cells assessed as reduction in IL-1beta level preincubated for 1 hr followed by addition of ATP and nigericin further incubated for 1 hrs and measured post ATP addition 1 hr by ELISA method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 331.42, ALogP 4.05, HBA 2, HBD 2, PSA 64.92, QED 0.89
Compound (SMILES): COc1ccc(CN2C(=O)[C@H]3Cc4c([nH]c5ccccc45)[C@H](CC(C)C)N3C2=O)cc1
InChIKey: IAZBBHYVQSVMAS-FCHUYYIVSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRPM8 expressed in HEK293 cells assessed as inhibition of menthol-induced calcium flux preincubated for 60 mins followed by menthol addition by Fluo-4 NW dye based fluorimetric method
Measurement: IC50 = 22900 nM (pChEMBL 4.639999866485596)
Descriptors: MW 417.51, ALogP 4.65, HBA 3, HBD 1, PSA 65.64, QED 0.61
Compound (SMILES): COc1ccc(S(=O)(=O)NC(=O)C(C)(C)Oc2ccc(CCOc3ccc(/N=N/c4ccccc4)cc3)cc2)cc1
InChIKey: MGNSDVFSJZDIAC-ULIFNZDWSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Antagonist activity at GAL4-tagged human PPARalpha LBD expressed in human HepG2 cells assessed as inhibition of Wy14,643-induced receptor transactivation incubated for 20 to 22 hrs by luciferase reporter gene assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 573.67, ALogP 6.39, HBA 8, HBD 1, PSA 115.65, QED 0.2
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CN1CCO[C@@H](C)C1)S(=O)(=O)c1ccc(N)cc1
InChIKey: ZLLQBCBNOBPVEX-OUIFVKKZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: Ki = 28.36 nM (pChEMBL 7.550000190734863)
Descriptors: MW 532.71, ALogP 1.72, HBA 7, HBD 3, PSA 125.2, QED 0.36
Compound (SMILES): CC(C)(C(=O)O)N1CCC(Nc2cc(Oc3cn(C4CC4)nc3C3CCOCC3)ccn2)CC1
InChIKey: PHRRFKHEDZEYOF-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 469.59, ALogP 4.04, HBA 8, HBD 2, PSA 101.74, QED 0.6
Compound (SMILES): N#Cc1ccc2nc(Nc3cc(S(=O)(=O)NC4CC4)ccc3-c3ccsc3)[nH]c2c1
InChIKey: GUOYUDSXXXLSKT-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin)
Measurement: IC50 = 97870 nM (pChEMBL 4.010000228881836)
Descriptors: MW 435.53, ALogP 4.35, HBA 6, HBD 3, PSA 110.67, QED 0.42
Compound (SMILES): O=C(NCCCCN1CCC(Cc2ccccc2)CC1)c1ccc(CO[N+](=O)[O-])cc1
InChIKey: YLSFNUQSKVOFIW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membranes incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 425.53, ALogP 3.86, HBA 5, HBD 1, PSA 84.71, QED 0.34
Compound (SMILES): N#CN=S(=O)(NC(=O)Nc1c2c(cc3c1CCC3)CCC2)c1cccnc1
InChIKey: BTNVNDWLDGUCMY-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS-primed human THP1 cells assessed as reduction in IL-1beta level preincubated for 1 hr followed by addition of ATP and nigericin further incubated for 1 hrs and measured post ATP addition 1 hr by ELISA method
Measurement: IC50 = 36.3 nM (pChEMBL 7.440000057220459)
Descriptors: MW 381.46, ALogP 3.1, HBA 5, HBD 2, PSA 107.24, QED 0.8
Compound (SMILES): Cc1ccc(O)c(C(=O)c2cnc3c(c2)c(C)nn3-c2ccc(F)cc2)c1
InChIKey: BCZCMBHJAIJIAW-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of sepiapterin reductase (unknown origin)
Measurement: IC50 > 19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 361.38, ALogP 4.11, HBA 5, HBD 1, PSA 68.01, QED 0.56
Compound (SMILES): CCC(Cn1cnc2ccc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4Cl)c3)cc2c1=O)C(N)=O
InChIKey: LAGUIKKVLYWHIK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:3PS peptide as substrate preincubated for 15 mins followed by ATP addition at Km concentration and further incubated for 150 mins by ADP-Glo assay
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 560.01, ALogP 3.57, HBA 8, HBD 2, PSA 146.27, QED 0.32
Compound (SMILES): CCCCCC1=CC(=O)C(C/C=C(\C)CCC=C(C)C)=C(O)C1=O
InChIKey: WQJZGZRGXVDCJN-FOWTUZBSSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4-tagged PPARgamma (unknown origin) transiently expressed in HEK293T cells co-transfected with GAL4-tagged luc incubated for 6 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 330.47, ALogP 5.54, HBA 3, HBD 1, PSA 54.37, QED 0.34
Compound (SMILES): CCOc1cc(Cl)c(C(=O)Nc2nc3ccc(S(=O)(=O)CCCN4CCN(C)CC4)cc3s2)cc1N1C[C@@H](C)O[C@@H](C)C1
InChIKey: WCFUZKVSNQNKIS-OYRHEFFESA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 overexpressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 650.27, ALogP 4.63, HBA 10, HBD 1, PSA 104.31, QED 0.34
Compound (SMILES): O=C(O)c1ccc(CO)cc1
InChIKey: WWYFPDXEIFBNKE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membranes incubated for 1 hr by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 152.15, ALogP 0.88, HBA 2, HBD 2, PSA 57.53, QED 0.66