lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)COc1cccc(-c2cn([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)nn2)c1
InChIKey: SWHGNRDVMKPYQN-VMMWWAARSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Antagonist activity at recombinant 6His-tagged thrombin cleavage site of FimH Lectin domain expressed in Escherichia coli HM125 assessed as dissociation constant incubated for 24 hrs in presence of FITC-labeled tracer by competitive fluorescence polarization assay
Measurement: Kd = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 381.34, ALogP -1.62, HBA 10, HBD 5, PSA 167.39, QED 0.39
Compound (SMILES): CC(C)N(C(=S)SSC(=S)N(C)C)C(C)C
InChIKey: ZHYIQROPHIOGQW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 (unknown origin)
Measurement: IC50 = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 296.55, ALogP 3.62, HBA 4, HBD 0, PSA 6.48, QED 0.56
Compound (SMILES): O=C(N[C@@H](CCCCN[C@H]1C[C@@H]1c1ccccc1)C(=O)NCc1ccccc1)c1ccccc1
InChIKey: ZKIYEAILMJBDRZ-PVHODMMVSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal hexahistidine-tagged human LSD1 (1 to 852 amino acids) expressed in Escherichia coli BL21 (DE3) cells using H3K4me2 peptide as substrate preincubated for 5 mins followed by substrate addition and measured for 30 mins by peroxidase-coupled method
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 455.6, ALogP 4.42, HBA 3, HBD 3, PSA 70.23, QED 0.35
Compound (SMILES): O=C(NO)c1ccccc1Nc1nc(Nc2ccc(CN3CCOCC3)cc2)ncc1Cl
InChIKey: GSQVFZPYARKXRI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant (unknown origin) measured after 60 mins by ADP-Glo kinase based luminescence assay
Measurement: IC50 = 98.78 nM (pChEMBL 7)
Descriptors: MW 454.92, ALogP 3.57, HBA 8, HBD 4, PSA 111.64, QED 0.32
Compound (SMILES): Fc1ccc(Sc2nc(Cl)nc(Nc3ccc(OC(F)(F)F)cc3)n2)cc1
InChIKey: ACHXKUWQFTWBSX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulation of human alpha7 nAChR expressed in Xenopus laevis oocytes assessed as increase in Ach-induced current at -90 mV membrane potential by two electrode voltage-clamp assay
Measurement: EC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 416.79, ALogP 5.46, HBA 6, HBD 1, PSA 59.93, QED 0.56
Compound (SMILES): C/C(=N\NC(=O)c1cccc(Br)c1)c1ccc(N)cc1
InChIKey: GBMZKUHNGAMGAI-VCHYOVAHSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: IC50 = 6210 nM (pChEMBL 5.210000038146973)
Descriptors: MW 332.2, ALogP 3.19, HBA 3, HBD 2, PSA 67.48, QED 0.51
Compound (SMILES): COc1ccc(C(=O)O)cc1O[C@H](C)COc1ccc(C(=O)CC(C)(C)C)c(O)c1C
InChIKey: UOLZTFZHTJJOAX-CQSZACIVSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Positive allosteric modulator activity at rat mGlu3 receptor transfected in GIRK channel overexpressing cells assessed as potentiation of glutamate-induced response by thallium mobilization assay
Measurement: EC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 430.5, ALogP 4.87, HBA 6, HBD 2, PSA 102.29, QED 0.55
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(O)c1)cn2[C@H]1C[C@@H](CO)C1
InChIKey: JIBBGYSUSKAPDY-KLPPZKSPSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of KIF5B-RET fusion protein (unknown origin) expressed in mouse BaF3 cells assessed as reduction in cell proliferation incubated for 48 hrs by cell proliferation assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 310.36, ALogP 2.33, HBA 6, HBD 3, PSA 97.19, QED 0.69
Compound (SMILES): CCC[C@@H]1CN([C@H](CC2CCCCC2)N2CCC[C@H]2CN2C(=N)NC[C@H]2CC(C)C)C(=N)N1CC12CC3CC(CC(C3)C1)C2
InChIKey: SEYSQQUWVBPWTA-GVBQWOKBSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse melanocortin receptor 5 expressed in HEK293 cells assessed as stimulation of intracellular cAMP accumulation incubated for 24 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 607.98, ALogP 6.94, HBA 3, HBD 3, PSA 72.69, QED 0.22
Compound (SMILES): CC(=O)N1CCN(c2ccc([C@H](C)Nc3ccc(OCc4ccc(C(F)(F)F)nc4)nn3)cc2)CC1
InChIKey: JRWYPOPSURFOND-KRWDZBQOSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of recombinant human ATX using LPC as substrate incubated for 2 hrs by RapidFire autosampler system
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 500.53, ALogP 4.31, HBA 7, HBD 1, PSA 83.48, QED 0.52
Compound (SMILES): COc1cc(COc2ccc(Cl)cc2Cl)cc(C(=O)O)c1
InChIKey: XVHVBXCZZOBURL-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 327.16, ALogP 4.28, HBA 3, HBD 1, PSA 55.76, QED 0.89
Compound (SMILES): C[C@@H]1O[C@@H](O[C@@H]2C[C@H](c3ccc4c(c3O)C(=O)C3=C(C4=O)[C@@]4(O[C@H]5CC[C@H](O)[C@H](C)O5)C(=O)C[C@](C)(O)C[C@@]4(O)C=C3)O[C@H](C)[C@H]2O)CC[C@@H]1O[C@H]1C[C@@H](O)[C@H](O)[C@@H](C)O1
InChIKey: FJSYXNOFZQFOAN-FXPMUEKOSA-N
Target: O-acetylserine sulfhydrylase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WP55
Assay: Inhibition of Mycobacterium tuberculosis ATCC 25618 Cysteine synthase A
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 844.9, ALogP 1.49, HBA 17, HBD 7, PSA 257.43, QED 0.21
Compound (SMILES): O=C(O)c1cccc(COc2ccc(Cl)c(Cl)c2F)c1
InChIKey: BRYDIZIPARCSTJ-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 315.13, ALogP 4.41, HBA 2, HBD 1, PSA 46.53, QED 0.85
Compound (SMILES): Cn1cc(C(=O)Nc2ccc(-c3cn(C)c4ncnc(N)c34)cc2)c(=O)c(-c2ccc(F)cc2)c1
InChIKey: HPBXBZWZAPICIM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) by ELISA
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 468.49, ALogP 3.97, HBA 7, HBD 2, PSA 107.83, QED 0.41
Compound (SMILES): CCn1c(-c2ccc(C(F)(F)F)nc2)nc2c(O[C@H]3CCN(C(=O)c4cocn4)C3)ncnc21
InChIKey: JMUDOLHHNHVADW-ZDUSSCGKSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His6-tagged recombinant full length human p110delta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 473.42, ALogP 3.21, HBA 9, HBD 0, PSA 112.06, QED 0.43
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H]2CSC(=N2)c2cc(ccn2)C[C@@H](C(N)=O)NC(=O)[C@H](CCC(=O)O)NC1=O
InChIKey: ZBOTYEAZGZQETL-XZOPAUEMSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 main protease using DABCYL-KTSAVLQ1SGFRKM-E(EDANS)-NH2 as substrate by FRET based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 745.86, ALogP -2.4, HBA 11, HBD 10, PSA 313.04, QED 0.07
Compound (SMILES): Cc1[nH]nc2c1CC[C@H]2NC(=O)c1cn(Cc2ccc(N3CC4C(C3)C4(F)F)nc2C(F)F)cn1
InChIKey: OCWKVXWHNUVDGH-UYSNPLJNSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of kallikrein (unknown origin) using H-Pro-Phe-Arg-AMC as substrate incubated for 1 hr by fluorescence based analysis
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 489.48, ALogP 3.41, HBA 6, HBD 2, PSA 91.73, QED 0.52
Compound (SMILES): Cc1cc(-c2ccccn2)nn1S(=O)(=O)Oc1ccc(Cl)cc1
InChIKey: QKUSEHQOPLDWPU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 assessed as production of PGE2 using arachidonic acid as a substrate preincubated for 60 mins followed by substrate addition and measured after 2 mins by ELISA analysis
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 349.8, ALogP 3.08, HBA 6, HBD 0, PSA 74.08, QED 0.72
Compound (SMILES): Cc1cc(OCCCn2c(C)c(S(=O)(=O)c3ccncc3)c(C)c2C(=O)O)cc(C)c1Cl
InChIKey: PVQFIIMPZCAKRY-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bak BH3 peptide binding to GST-tagged MCL1 (171 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 30 mins fluorescence polarization-based competitive binding assay
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 476.98, ALogP 4.77, HBA 6, HBD 1, PSA 98.49, QED 0.47
Compound (SMILES): Cn1cc(-c2ccc(CO[C@H]3C[C@@H](N=C=S)C3)c(F)c2)cn1
InChIKey: JGRYNKOFBVKUDI-GASCZTMLSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of human NAAA using N-(4-methyl coumarin)-palmitamide as fluorogenic substrate preincubated for 90 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 517.4 nM (pChEMBL 6.289999961853027)
Descriptors: MW 317.39, ALogP 3.38, HBA 5, HBD 0, PSA 39.41, QED 0.63
Compound (SMILES): CCc1cccc(CC)c1-n1c(C)c(C(=O)NCCNC)cc(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O
InChIKey: ALHSYVQWWUDUEF-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 535.11, ALogP 5.66, HBA 6, HBD 2, PSA 76.02, QED 0.27
Compound (SMILES): CN(C)C(=O)c1ccc(N2CCCN(c3ccnc4ccc(C#N)cc34)CC2)cc1
InChIKey: YACHNZQGALHTFX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 in TNF-alpha-induced HEK293 cells by NF-kappaB reporter assay
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 399.5, ALogP 3.52, HBA 5, HBD 0, PSA 63.47, QED 0.67
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc3oc(-c4ccc(NC(=O)C5CCN(C(C)=O)CC5)cc4)nc3c2)cc1
InChIKey: JJDQCCQOVWSFJM-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured malate dehydrogenase
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 548.62, ALogP 4.5, HBA 7, HBD 2, PSA 130.84, QED 0.35
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Nc3cccc(OC)c3)n2)cc1
InChIKey: ISYDUUSDYVOGJW-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) incubated for 40 mins by HTRF assay
Measurement: IC50 = 23.21 nM (pChEMBL 7.630000114440918)
Descriptors: MW 417.39, ALogP 4.35, HBA 6, HBD 3, PSA 88.17, QED 0.55
Compound (SMILES): CN(CCC(F)(F)F)c1nccc(-c2cnn3ncccc23)n1
InChIKey: WMUZBCFZODXMQZ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Displacement of Kinase tracer 236 from biotinylated DYRK1A (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 1.5 hrs by TR-FRET assay
Measurement: IC50 = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 322.29, ALogP 2.57, HBA 6, HBD 0, PSA 59.21, QED 0.74
Compound (SMILES): CN(C)c1cccc(C(=O)Nc2n[nH]c3c2CN(Cc2cc(F)cc(F)c2)C3(C)C)c1
InChIKey: TVESTZRUNOZLGT-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal GST-tagged human TRKA (436 to 790 residues) expressed in baculovirus infected Sf21 cells using TK as substrate in presence of ATP measured after 30 mins by HTRF assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 425.48, ALogP 4.26, HBA 4, HBD 2, PSA 64.26, QED 0.64
Compound (SMILES): NS(=O)(=O)c1cc2ccccc2oc1=O
InChIKey: IVMWMNABDZPQSN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 481.6 nM (pChEMBL 6.320000171661377)
Descriptors: MW 225.22, ALogP 0.44, HBA 4, HBD 1, PSA 90.37, QED 0.71
Compound (SMILES): Cn1cc(-c2ccc3nc(-c4cnn(CC(C)(C)O)c4)nc(N4CCOC[C@@H]4c4ccccc4)c3c2)c2cc[nH]c2c1=O
InChIKey: DHRWSSOSGNJVOC-MUUNZHRXSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to DNA-tagged human BRD4 (BD1,2) isoform long expressed in Escherichia coli BL21 incubated for 1 hr by competitive ligand binding BROMOscan assay
Measurement: Kd < 100 nM (pChEMBL 7)
Descriptors: MW 575.67, ALogP 4.69, HBA 9, HBD 2, PSA 114.09, QED 0.3
Compound (SMILES): CCCC(Oc1cc(Cl)ccc1Cl)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: XILSSYCQBDFLEK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 receptor expressed in HEK293 cells incubated for 1 hr by microbeta counting method
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 411.34, ALogP 3.43, HBA 7, HBD 1, PSA 80.4, QED 0.78
Compound (SMILES): COc1c(COc2ccc(Cl)cc2Cl)cccc1C(=O)O
InChIKey: VFFLBQWVCQZRRJ-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 327.16, ALogP 4.28, HBA 3, HBD 1, PSA 55.76, QED 0.89
Compound (SMILES): CC(=O)N[C@@H](CCCN)C(=O)NC(=O)[C@H](C)NC(=O)[C@H](CCNC(=N)N)NCCN1CCN(CC(=O)NC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: JGRILCAPJREQOW-ROVXKKNJSA-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 cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 8128.31 nM (pChEMBL 5.090000152587891)
Descriptors: MW 889.08, ALogP -1.66, HBA 13, HBD 10, PSA 292.55, QED 0.05
Compound (SMILES): O=C(NO)[C@H](NC(=O)N1CCN(c2ncnc3[nH]ccc23)CC1)c1ccccc1
InChIKey: XTDFYNXEDDJIET-OAHLLOKOSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of APN in pig kidney microsomes assessed as reduction in p-nitroanilide release using L-leu-p-nitroanilide as substrate incubated for 30 mins by UV absorption based analysis
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 395.42, ALogP 1.04, HBA 6, HBD 4, PSA 126.48, QED 0.39
Compound (SMILES): O=C(O)CCc1nc(-c2ccccc2)c(-c2ccccc2Cl)o1
InChIKey: QKENJQXYCQBEKR-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Inverse agonist activity at Gal4-fused human full length Nurr1 LBD transfected in HEK293T cells assessed as suppression of Nurr1 activation incubated for 16 hrs by firefly/renilla based Dual-Glo luciferase assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 327.77, ALogP 4.68, HBA 3, HBD 1, PSA 63.33, QED 0.74
Compound (SMILES): O=C(c1ccc(Sc2ccc(F)cc2)cc1)C1CCN(C(=O)c2cccc(O)c2)CC1
InChIKey: RGNNPMOXBDNQEI-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-NPA as substrate by microplate reader method
Measurement: IC50 = 50.6 nM (pChEMBL 7.300000190734863)
Descriptors: MW 435.52, ALogP 5.42, HBA 4, HBD 1, PSA 57.61, QED 0.54
Compound (SMILES): Cl.Cn1nccc1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(F)c(F)c2)c(Cl)c1
InChIKey: ZCMVZFXNXQKTJL-ICCPGPOKSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of N-terminal GST-tagged human AKT1 (104 to 408 residues) expressed in baculovirus infected Sf21 cells incubated for 1 hr in presence of ATP by mobility shift assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 430.89, ALogP 3.89, HBA 4, HBD 2, PSA 58.95, QED 0.66
Compound (SMILES): COc1ccc(-c2n[nH]c3ncc(Nc4cccc(O)c4)cc23)cc1
InChIKey: BDWKOEXYKJGIMA-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of DYRK1B (unknown origin)
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 332.36, ALogP 4.08, HBA 5, HBD 3, PSA 83.06, QED 0.52
Compound (SMILES): Cl.NC1(C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)NO)CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: VWMAZTPLKZCMJF-GMUIIQOCSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of APN in pig kidney microsomes assessed as reduction in p-nitroanilide release using L-leu-p-nitroanilide as substrate incubated for 30 mins by UV absorption based analysis
Measurement: IC50 = 4160 nM (pChEMBL 5.380000114440918)
Descriptors: MW 462.51, ALogP 0.97, HBA 7, HBD 6, PSA 165.05, QED 0.18
Compound (SMILES): Cc1ccc(NC(=O)C2=Cc3ccccc3OC2)cc1C
InChIKey: IHFVUYKAAKJAHJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI-TN- 5B1-4 insect cells using kynuramine as substrate preincubated for 10 mins in presence of substrate followed by enzyme addition and measured every minute for 30 mins by spectrophotometry analysis
Measurement: IC50 = 13730 nM (pChEMBL 4.860000133514404)
Descriptors: MW 279.34, ALogP 3.72, HBA 2, HBD 1, PSA 38.33, QED 0.91
Compound (SMILES): Cc1cc(C(C)NC(=O)c2[nH]cc(Cc3ccc(C(F)(F)F)nc3)c2C)n[nH]1
InChIKey: PHURZDNOYNTJDZ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH expressed in Escherichia coli BL21-DE3 using L-dihydroorotate as substrate by steady-state DCIP method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 391.4, ALogP 3.85, HBA 3, HBD 3, PSA 86.46, QED 0.62
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCN2C(C)CCCC2C)CC(=O)O)nn1C1CCCC1.Cl
InChIKey: BGIHJGAYUJMKFC-GMIOCVINSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 40 mins by TR-FRET assay
Measurement: EC50 = 2112 nM (pChEMBL 5.670000076293945)
Descriptors: MW 526.68, ALogP 4.91, HBA 7, HBD 2, PSA 105.92, QED 0.43
Compound (SMILES): Cc1cc(F)ccc1-c1ccc(S(=O)(=O)Nc2ccc(F)c(C(=O)O)c2)c2ccccc12
InChIKey: NNFLVDYPEOOAAE-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from FABP4 (unknown origin) incubated for 3 mins by fluorescence based analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 453.47, ALogP 5.59, HBA 3, HBD 2, PSA 83.47, QED 0.41
Compound (SMILES): COc1ccc(OC)c(CN2CCC(c3oc4ccccc4c3C(=O)c3ccccc3)CC2)c1
InChIKey: XUUAVZAGVHTUGK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate measured after 7 mins by Ellman's method
Measurement: IC50 = 58190 nM (pChEMBL 4.239999771118164)
Descriptors: MW 455.55, ALogP 6.06, HBA 5, HBD 0, PSA 51.91, QED 0.32
Compound (SMILES): CC(C(=O)NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1)c1ccccc1Cl
InChIKey: MXULHOALKZAEPF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced TRPV1 activation by FLIPR method
Measurement: Ki = 41.9 nM (pChEMBL 7.380000114440918)
Descriptors: MW 442.27, ALogP 5.62, HBA 3, HBD 1, PSA 46.92, QED 0.56
Compound (SMILES): N#CC1=C(NCC2CCCCC2)c2ccc(SC3CCCCC3)c3cccc(c23)C1=O
InChIKey: FYDSXSLZLCTFGP-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of FAM-Bim peptide binding to human Bcl-2 (2 to 206) measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 430.62, ALogP 6.87, HBA 4, HBD 1, PSA 52.89, QED 0.56
Compound (SMILES): N#Cc1cnc(NCc2cnccc2C(F)(F)F)cc1NC[C@H]1C[C@H](O)C1
InChIKey: JTFXUGXTGVGJAZ-YEORSEQZSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKA-theta (unknown origin) using Fam-labelled S6-derived peptide incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 377.37, ALogP 3.16, HBA 6, HBD 3, PSA 93.86, QED 0.72
Compound (SMILES): COc1cccc2c1CCCCN2Cc1ccc(C(=O)NO)cc1
InChIKey: KGPQSCIMKSPGDN-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 preincubated for 15 mins followed by substrate addition by fluorescence-based assay
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 326.4, ALogP 3.16, HBA 4, HBD 2, PSA 61.8, QED 0.67
Compound (SMILES): N#Cc1ncc(N2C(=O)C3(CCC3)N(c3ccc(OC4CCNCC4)nc3)C2=S)cc1C(F)(F)F
InChIKey: OUEHJEYKNYQVRC-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR F877L mutant (unknown origin) transfected in human LNCAP cells cotransfected with ARE-LUC incubated for 20 to 24 hrs in presence of AR agonist R1881 by steady-glo luciferase reporter gene assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 502.52, ALogP 3.56, HBA 7, HBD 1, PSA 94.38, QED 0.63
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(N)=O
InChIKey: XGTCZSDCIRPYTF-DEKCZCQOSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity to recombinant His-tagged Cbl-b (unknown origin) (39 to 368 residues) expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant by biofilm interference assay
Measurement: Kd = 57100 nM (pChEMBL 4.239999771118164)
Descriptors: MW 696.65, ALogP -1.47, HBA 9, HBD 7, PSA 275.07, QED 0.1
Compound (SMILES): Cc1c(-c2ccc(CNCCO)cc2)cccc1-c1cccc(-c2ccc(CNCCO)cc2)c1C
InChIKey: XPQITOIHDICANO-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Tag2-PD1/Tag1-PD-L1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by addition of anti-Tag1-Eu3+ and anti-Tag2-XL665 measured after 2 hrs in dark by HTRF assay
Measurement: IC50 = 45.6 nM (pChEMBL 7.340000152587891)
Descriptors: MW 480.65, ALogP 5.47, HBA 4, HBD 4, PSA 64.52, QED 0.22
Compound (SMILES): CC(C)N(C(=O)CCc1nc(-c2ccoc2)no1)c1cnc2ccccc2c1
InChIKey: DMEYHUGNLPKXTH-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 (unknown origin) expressed in A2780/ADR cells preincubated for 30 mins followed by calcein AM addition and measured at 60 secs time interval by fluorescence assay
Measurement: IC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 376.42, ALogP 4.25, HBA 6, HBD 0, PSA 85.26, QED 0.5
Compound (SMILES): CCc1cc(COc2ccc(C(F)(F)F)cc2Cl)nc(C(=O)O)c1
InChIKey: UNHAKUSQBBXQSU-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 359.73, ALogP 4.59, HBA 3, HBD 1, PSA 59.42, QED 0.85
Compound (SMILES): O/N=C(/Nc1cccc(Br)c1)c1ccc2occc2c1
InChIKey: OWHZGSNHJAOQSA-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) assessed as reduction in kynurenine formation using L-tryptophan as substrate by absorbance based analysis
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 331.17, ALogP 4.44, HBA 3, HBD 2, PSA 57.76, QED 0.32
Compound (SMILES): CNC(=O)c1cc(C(=O)NCCO)c([C@@H](C)c2ccccc2)o1
InChIKey: ZHBWEFYITNIJOW-NSHDSACASA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 316.36, ALogP 1.51, HBA 4, HBD 3, PSA 91.57, QED 0.75
Compound (SMILES): C/C(=N\NC(=O)c1cccc(Br)c1)c1ccc(C(=O)O)cc1
InChIKey: SHBXWJLALBTRHB-VCHYOVAHSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 361.2, ALogP 3.3, HBA 3, HBD 2, PSA 78.76, QED 0.65
Compound (SMILES): CCc1cc(Cl)c(OC)c(C(=O)NC[C@@H]2CCCN2Cc2ccccc2)c1O
InChIKey: YUYHUMKSDMTUIW-KRWDZBQOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293 cell membranes measured after 60 mins by MicroBeta scintillation counting method
Measurement: Ki = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 402.92, ALogP 4.01, HBA 4, HBD 2, PSA 61.8, QED 0.73
Compound (SMILES): COc1cc2nc(N3CCCCC3)cc(NCC3CCN(c4ncc(C(=O)NO)cn4)CC3)c2cc1OC
InChIKey: XDGYAHWWYDMMLF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length human C-terminal His-tagged/C-terminal Flag-tagged HDAC1 using fluorogenic acetylated peptide as substrate incubated for 30 mins by fluorescence plate reader assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 521.62, ALogP 3.48, HBA 10, HBD 3, PSA 124.97, QED 0.3
Compound (SMILES): CCCCCc1cc(O)c2cc(Cc3cccnc3)c(=O)oc2c1
InChIKey: BDEAMPYXSWAOJB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant CB1 receptor expressed in CHO-K1 cell membrane measured after 3 hrs by scintillation spectrometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 323.39, ALogP 4.22, HBA 4, HBD 1, PSA 63.33, QED 0.54
Compound (SMILES): O=S(=O)(Nc1cc(-c2cnc3scnc3c2)cnc1Cl)c1ccccc1
InChIKey: KKJLCITVXGVBEU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate in presence of ATP measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 402.89, ALogP 4.21, HBA 6, HBD 1, PSA 84.84, QED 0.52
Compound (SMILES): Cn1c(Cl)cnc1CNc1ccc2c(c1)nnn2C
InChIKey: JUKLLOBHHPJWFZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ8
Assay: Agonist activity at human TRPM5 expressed in CHO-K1 cells maintained at 80 mV final holding potential by syncroPatch assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 276.73, ALogP 1.97, HBA 6, HBD 1, PSA 60.56, QED 0.79
Compound (SMILES): CC(C)c1ccc(C(=O)N(Cc2ccc(C(=O)NO)cc2)C(C)(C)C(=O)NC2CCCCC2)cc1
InChIKey: VPNSSPYXHJHFRL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal FLAG/His-tagged human recombinant HDAC1 (1 to 482 residues) expressed in baculovirus infected Sf9 cells using ZMAL (Z-Lys(Ac)-AMC) as fluorogenic substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 479.62, ALogP 4.8, HBA 4, HBD 3, PSA 98.74, QED 0.37
Compound (SMILES): CC1(C)c2[nH]nc(NC(=O)c3ccc(N4CC[N+](C)(Cc5cc(F)cc(F)c5)CC4)cc3)c2CN1Cc1cc(F)cc(F)c1.[Br-]
InChIKey: NSGURSYZRQQVCZ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal GST-tagged human TRKA (436 to 790 residues) expressed in baculovirus infected Sf21 cells using TK as substrate in presence of ATP measured after 30 mins by HTRF assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 607.68, ALogP 5.94, HBA 4, HBD 2, PSA 64.26, QED 0.2
Compound (SMILES): CCn1cnc2c(-c3nc4c(Cl)cc(OC)cc4s3)cc(C)cc2c1=O
InChIKey: DVRIHKIWISQYNM-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: O88634
Assay: Antagonist activity at PAR4 in ICR mouse platelet-rich plasma assessed as inhibition of PAR4 AP AYPGKF-NH2-induced platelet aggregation by photo-turbidimetry assay
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 385.88, ALogP 4.66, HBA 6, HBD 0, PSA 57.01, QED 0.51
Compound (SMILES): CC(=O)c1c(N2CCOCC2)c2ccc(Nc3nccc(-c4cccc5ccoc45)n3)cc2oc1=O
InChIKey: LLMHKWNNEVUJQC-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human CDK9/cyclin-T1 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 2 hrs by [gamma-33P]-ATP assay
Measurement: IC50 = 932 nM (pChEMBL 6.03000020980835)
Descriptors: MW 482.5, ALogP 4.78, HBA 9, HBD 1, PSA 110.7, QED 0.28
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)NC(c1ccccc1)C(C)C
InChIKey: VKBYQHKJRAFWOK-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human histamine H1 receptor expressed in sf9 insect cell membranes co-expressing RGS4 incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 24547.09 nM (pChEMBL 4.610000133514404)
Descriptors: MW 388.54, ALogP 2.98, HBA 4, HBD 4, PSA 118.42, QED 0.33
Compound (SMILES): Clc1cnc(CNc2cc3cnsc3cn2)s1
InChIKey: YWSCJBVQNIWJFD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ8
Assay: Agonist activity at human TRPM5 expressed in CHO-K1 cells maintained at 80 mV final holding potential by syncroPatch assay
Measurement: EC50 = 467.74 nM (pChEMBL 6.329999923706055)
Descriptors: MW 282.78, ALogP 3.41, HBA 6, HBD 1, PSA 50.7, QED 0.8
Compound (SMILES): CCCOc1ccc2c(c1)O/C(=C\c1cc(C)c(OCC(=O)O)c(C)c1)C2=O
InChIKey: HRSIFEHCSVDEAN-GRSHGNNSSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha transfected in human HepG2 cells incubated for 18 hrs by Renilla/Firefly dual-luciferase reporter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.41, ALogP 4.17, HBA 5, HBD 1, PSA 82.06, QED 0.72
Compound (SMILES): NCCCCCC1(C(=O)O)CCCCCCP1(=O)O.O=C(O)C(F)(F)F
InChIKey: NHOABYGHHQAXAK-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of recombinant human activated TAFI incubated for 45 mins using hippuryl-arginine as substrate by spectrophotometry
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 291.33, ALogP 2.56, HBA 3, HBD 3, PSA 100.62, QED 0.52
Compound (SMILES): CC(C)(C)CC(C)(C)NC(=O)C1(N2CCCC2=O)C(=O)Nc2ccccc21
InChIKey: SDYJYOJIRRVVJZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine iodide as a substrate measured for 125 secs by DNTB reagent based Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 371.48, ALogP 2.79, HBA 3, HBD 2, PSA 78.51, QED 0.8
Compound (SMILES): NS(=O)(=O)CCNCc1cnc(C(=O)N2CCc3c(-c4ccccc4)cccc32)s1
InChIKey: BSYMBPKGGSCPNT-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD1/PD-L1 (unknown origin) protein-protein interaction measured after 135 mins by HTRF assay
Measurement: IC50 = 85.6 nM (pChEMBL 7.070000171661377)
Descriptors: MW 442.57, ALogP 2.39, HBA 6, HBD 2, PSA 105.39, QED 0.55
Compound (SMILES): OCc1cc2cc(/C(=N\O)Nc3cccc(Br)c3)ccc2o1
InChIKey: YNUISYSUSYJZMQ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) assessed as reduction in kynurenine formation using L-tryptophan as substrate by absorbance based analysis
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 361.2, ALogP 3.94, HBA 4, HBD 3, PSA 77.99, QED 0.29
Compound (SMILES): CC(C)(C)NC(=O)C1(N2CCC2=O)C(=O)N(c2ccccc2)c2ccccc21
InChIKey: TUTGUNYJYJAICV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as a substrate measured for 125 secs by DNTB reagent based Ellman's method
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 377.44, ALogP 2.71, HBA 3, HBD 1, PSA 69.72, QED 0.66
Compound (SMILES): COc1ncc(C2=CCOCC2)cc1S(=O)(=O)Nc1cncc(-c2ccc(CN3C[C@@H](C)N(C)[C@@H](C)C3)cc2)c1
InChIKey: QBEOOGVPVVLLQL-SZPZYZBQSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human N-terminal His6-tagged full length P110delta/full length untagged human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 563.72, ALogP 4.28, HBA 8, HBD 1, PSA 96.89, QED 0.43
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc3oc(-c4ccc(NS(=O)(=O)c5cc(F)ccc5OC)cc4)nc3c2)cc1
InChIKey: PXRCZZTWUCETEP-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured malate dehydrogenase
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 583.62, ALogP 5.25, HBA 8, HBD 2, PSA 136.83, QED 0.24
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)[C@@H](C)CC)C(C)C)C(C)C)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(N)=O)C(C)C)C(C)C
InChIKey: CIKNVOKMPNLAJX-NXCANPPYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase (unknown origin) expressed in HEK293 cells assessed as reduction of A-beta40 levels using C100-FLAG as substrate incubated for 2 hrs by sandwich ELISA
Measurement: IC50 = 187.9 nM (pChEMBL 6.730000019073486)
Descriptors: MW 1963.53
Compound (SMILES): Cc1nc2cc(C(F)(F)F)ccc2n2cccc12
InChIKey: JRUPPQFCGVSVQY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B (1 to 322 residues) expressed in Escherichia coli using pNPP as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 250.22, ALogP 3.81, HBA 2, HBD 0, PSA 17.3, QED 0.59
Compound (SMILES): O=C(NCC1CCNCC1)c1c[nH]c2cc(-c3ccncc3)ccc12
InChIKey: YOBIRSUANCAJLK-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of Zika virus recombinant NS2B (47 to 95 residues)/NS3 (1 to 177 residues) protease expressed in Escherichia coli BL21 using Bz-Nle-Lys-Lys-Arg-AMC as substrate preincubated for 10 mins by fluorescence-based biochemical assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 334.42, ALogP 2.96, HBA 3, HBD 3, PSA 69.81, QED 0.69
Compound (SMILES): CC(C)c1ccc(-c2nc(OCC3CCNCC3)cnc2-c2ccc(CN)cc2)cc1
InChIKey: FDJRDZGYTGWGAA-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition Zika virus NS3B (47 to 95 residues)/NS3 (1 to 170 residues) protease expressed in Escherichia coli BL21 using 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 416.57, ALogP 4.77, HBA 5, HBD 2, PSA 73.06, QED 0.58
Compound (SMILES): CC(NC(=O)c1ccc(Cl)cc1)[C@H]1[C@@H]2C[C@@H](n3cnc4cc(F)c(F)cc43)C[C@@H]21
InChIKey: CAPFNEJTKCIVRA-XJQPTBGDSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P28776
Assay: Inhibition of IDO1 in mouse Panc02 cells assessed as reduction in NFK level incubated for 48 hrs by RFMS analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 415.87, ALogP 4.98, HBA 3, HBD 1, PSA 46.92, QED 0.65
Compound (SMILES): O=C([O-])c1ccc2c(c1)cc(-c1ccncc1)c1ccncc12.[Na+]
InChIKey: QKOMMJWNYRPMBD-UHFFFAOYSA-M
Target: Homeodomain-interacting protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2X6
Assay: Inhibition of HIPK2 (unknown origin) using Ser/Thr 09 as substrate incubated for 60 mins in presence of ATP by Z'-Lyte assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 300.32, ALogP 4.15, HBA 3, HBD 1, PSA 63.08, QED 0.56
Compound (SMILES): Cc1cc(C)cc(-c2cncc(-c3nc4cc(C#N)ccc4[nH]3)c2N2CCC(N)CC2)c1
InChIKey: WPSXCBVWJHNRDN-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SSTR2 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 30 mins by GloSensor cAMP Assay
Measurement: EC50 = 0.027 nM (pChEMBL 10.569999694824219)
Descriptors: MW 422.54, ALogP 4.71, HBA 5, HBD 2, PSA 94.62, QED 0.5
Compound (SMILES): CC(C)(C)c1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)CC(c2ccccc2)c2ccccc2)c1
InChIKey: AEWDEIZUNAQJFJ-SZAHLOSFSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by Ellman's method
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 534.74, ALogP 6.38, HBA 3, HBD 3, PSA 61.36, QED 0.2
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIKey: WVDOPGQUHXUUSM-DRJNYDDFSA-N
Target: High mobility group protein B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09429
Assay: Binding affinity to 6His-tagged HMGB1 (unknown origin) incubated for 15 mins by MST analysis
Measurement: Kd = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 1274.41
Compound (SMILES): CN(C)CCCNc1cc(NCc2ccco2)c2noc3c2c1C(=O)c1ccccc1-3
InChIKey: WWVDPOHZQPMVPV-UHFFFAOYSA-N
Target: Nucleosome-remodeling factor subunit BPTF (SINGLE PROTEIN), Homo sapiens
UniProt: Q12830
Assay: Binding affinity to BPTF (unknown origin) by BLI assay
Measurement: Kd = 35500 nM (pChEMBL 4.449999809265137)
Descriptors: MW 416.48, ALogP 4.61, HBA 7, HBD 2, PSA 83.54, QED 0.36
Compound (SMILES): CCOC(=O)c1ccc(N/C(=N\C#N)NCc2ccncc2)cc1
InChIKey: TWBKTHMYDODYMF-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Activation of human NAMPT
Measurement: EC50 = 41400 nM (pChEMBL 4.380000114440918)
Descriptors: MW 323.36, ALogP 2.3, HBA 5, HBD 2, PSA 99.4, QED 0.38
Compound (SMILES): Cc1ccc2c(N)c3c(nc2c1)CCCC3.Cl
InChIKey: ZPIHOLUTDWJMGA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE assessed as reduction in cholinesterase activity using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 212.3, ALogP 3, HBA 2, HBD 1, PSA 38.91, QED 0.73
Compound (SMILES): COc1ccc(OC)c(-n2nnc(S(=O)(=O)c3ccc(Cl)cc3)c2C)c1
InChIKey: BQHAWTCAMGGGMD-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Displacement of BODIPY FL vindoline from GST-tagged human PXR LBD incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 393.85, ALogP 3.08, HBA 7, HBD 0, PSA 83.31, QED 0.66
Compound (SMILES): COc1ccc(-c2cc(F)ccc2CN2CCP(=O)(O)[C@](CCCCN)(C(=O)O)C2)cc1OC
InChIKey: OMNZYBADSYJRIF-DEOSSOPVSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of recombinant human activated TAFI incubated for 45 mins using hippuryl-arginine as substrate by spectrophotometry
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 494.5, ALogP 3.55, HBA 6, HBD 3, PSA 122.32, QED 0.34
Compound (SMILES): COc1ccc(OC)c(-n2c3c(cc(-c4nc(-c5ccccc5)cs4)c2=O)C(=O)CC(C)(C)C3)c1
InChIKey: OSDWETLDYKDOHL-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 486.59, ALogP 5.8, HBA 7, HBD 0, PSA 70.42, QED 0.36
Compound (SMILES): O=C(NO)c1ccc(CN2C(=O)CN(CCc3ccccc3)C2=O)cc1
InChIKey: LSTAEXMWSWHLDP-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Ac-LeuGlyLy-s(Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition and further incubated for 2 hrs by fluorescence microtiter plate reader assay
Measurement: IC50 = 21.7 nM (pChEMBL 7.659999847412109)
Descriptors: MW 353.38, ALogP 1.81, HBA 4, HBD 2, PSA 89.95, QED 0.47
Compound (SMILES): N#Cc1cnc(NCc2ccccc2C(F)(F)F)cc1N[C@H]1CC[C@@H](C(N)=O)CC1
InChIKey: AKBBEKGAHSYAKD-AKAXFMLLSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKA-theta (unknown origin) using Fam-labelled S6-derived peptide incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 417.44, ALogP 4.04, HBA 5, HBD 3, PSA 103.83, QED 0.66
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: RFHHXSZNNSMYFH-PEAOEFARSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [3H]UR-KK200 from human neuropeptide Y Y4 receptor expressed in CHO-mtAEQ cells co-expressing Gqi5 measured after 90 mins by scintillation counting analysis
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 1093.26
Compound (SMILES): COc1ccc2c(c1)CCN(Cc1ccc(C(=O)NO)cc1)CC2
InChIKey: IHZBMPRPXIKOMN-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 preincubated for 15 mins followed by substrate addition by fluorescence-based assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 326.4, ALogP 2.42, HBA 4, HBD 2, PSA 61.8, QED 0.67
Compound (SMILES): O=C(O)c1cc(COc2ccc(C(F)(F)F)cc2Cl)ccn1
InChIKey: TYWNSULJZYOKCP-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 331.68, ALogP 4.03, HBA 3, HBD 1, PSA 59.42, QED 0.92
Compound (SMILES): COc1ccc(C2CC(c3ccccc3O)=NN2c2ccc(C(=O)O)cc2)cc1
InChIKey: SIZJIEORRZMXBH-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of recombinant full length GST-tagged PDE5A1 (unknown origin) expressed in baculovirus infected Sf9 insect cells using TAMRA-cGMP as substrate incubated for 1.5 hrs by IMAP-FP assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 388.42, ALogP 4.45, HBA 5, HBD 2, PSA 82.36, QED 0.67
Compound (SMILES): CCOc1nc(Cl)cc(NC(=O)NCc2cc(C)c(-c3cn(C)nc3C(F)(F)F)nn2)c1C
InChIKey: XKAMQCNGMAKYLI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Agonist activity at human S1P2 receptor expressed in CHO cells assessed as calcium flux measured for 3 mins by fluorescence assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 483.88, ALogP 4.28, HBA 7, HBD 2, PSA 106.85, QED 0.51
Compound (SMILES): O/N=C(/Nc1cccc(-c2ccccc2)c1)c1ccc2occc2c1
InChIKey: LEWUZHHDVUNJJB-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) assessed as reduction in kynurenine formation using L-tryptophan as substrate by absorbance based analysis
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 328.37, ALogP 5.35, HBA 3, HBD 2, PSA 57.76, QED 0.23
Compound (SMILES): C[C@H](Oc1ccc(C(=O)NCCC[C@@]2(F)CCCNC2)cc1-c1cn(C)nn1)c1ccccn1
InChIKey: DPXNGLXEUAFTKB-BVZFJXPGSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD1 Y97A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 466.56, ALogP 3.62, HBA 7, HBD 2, PSA 93.96, QED 0.47
Compound (SMILES): O=C(O)[C@@H]1C[C@@H](O)CN1Cc1ccc2c(Nc3cccc(-c4ccc5c(c4)OCCO5)c3Cl)nsc2c1
InChIKey: JGTWHUHBFZGJLS-UTKZUKDTSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Tag2-PD-1/Tag1-PDL-1 (unknown origin) interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 17.7 nM (pChEMBL 7.75)
Descriptors: MW 538.03, ALogP 5.15, HBA 8, HBD 3, PSA 104.15, QED 0.31
Compound (SMILES): Cc1sc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)cc1C1OCCc2ccc(Cl)nc21
InChIKey: QGKYPQQBUWTDAI-HJXBYHIDSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of recombinant SAE (unknown origin) assessed as reduction in transfer of SUMO1 to UBC9 using SUMO1 as a substrate in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 580.09, ALogP 2.56, HBA 11, HBD 3, PSA 166.62, QED 0.27
Compound (SMILES): Cn1c(Sc2cccc(Br)c2)cc(=O)n(O)c1=O
InChIKey: UUSFFVHLSSQGKR-UHFFFAOYSA-N
Target: Tripartite terminase subunit 3 (SINGLE PROTEIN), Human betaherpesvirus 5
UniProt: P16732
Assay: Inhibition of human cytomegalovirus pUL89 endonuclease activity using 60 bp dsDNA substrate incubated for 30 mins by ELISA-based biochemical assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 329.17, ALogP 1.7, HBA 6, HBD 1, PSA 64.23, QED 0.67