lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)CCOc1cccc(Cl)c1
InChIKey: QELONQVCEFPRGM-DNZIZEQUSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of recombinant ERAP2 (unknown origin) expressed in baculovirus infected Hi-5 insect cells using R-AMC as substrate by flourescence assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 573.09, ALogP 2.71, HBA 7, HBD 5, PSA 155.77, QED 0.19
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)sc2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(O[C@H]3CCOC3)c21
InChIKey: TZNRCNMTHDRETM-DORXLWPQSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Agonist activity at STING in mouse RAW-Lucia ISG cells assessed as ISG activation incubated for 24 hrs by Quanti-luc reagent based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 768.86, ALogP 3.62, HBA 15, HBD 4, PSA 234.12, QED 0.12
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2NC(=O)C3CCCCC3C2=O)cc1
InChIKey: ZYTFGIGMTBUUQF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 using 4-nitrophenylacetate as substrate by spectrophotometry based esterase assay
Measurement: IC50 = 10.14 nM (pChEMBL 7.989999771118164)
Descriptors: MW 351.38, ALogP 0.15, HBA 5, HBD 2, PSA 126.64, QED 0.73
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](NC(C)=O)CCSCc2ccccc2CSCC[C@H](C(N)=O)NC1=O
InChIKey: GZRKTERPLFQBDK-QVKFSNMJSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC3R expressed in HEK2936E cell membrane measured after 16 to 23 hrs by 1450 microbeta trilux scintillation proximity assay
Measurement: Ki = 13182.57 nM (pChEMBL 4.880000114440918)
Descriptors: MW 1347.68
Compound (SMILES): Cn1cc(-c2ccnc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)cc(Nc2ccncn2)c1=O
InChIKey: QTEIEFCDHKXATA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of His-tagged full-length recombinant wild-type human BTK (Ala2 to Ser659 residues) expressed in baculovirus infected insect cells incubated for 30 mins in presence of ATP by Microfluidic chip based mobility shift assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 527.56, ALogP 3.61, HBA 10, HBD 2, PSA 127.82, QED 0.35
Compound (SMILES): COc1ccc2c3c(cccc13)C(=O)N(Cc1ccc(C(=O)NO)cc1)C2=O
InChIKey: DUDRNIOSRBCEFQ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length human recombinant HDAC2 incubated for 30 to 60 mins by HDAC-Glo I/II assay
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 376.37, ALogP 2.76, HBA 5, HBD 2, PSA 95.94, QED 0.41
Compound (SMILES): COc1cc(F)ccc1-c1ccnc2[nH]c(C3CCN(CC(=O)N(C)C)CC3)cc12
InChIKey: LHMXORQKQKBZRE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 in human MCF7 cells assessed as reduction in RNA polymerase II phosphorylation at ser2 residue incubated for 6 hrs by fluorescence based assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 410.49, ALogP 3.65, HBA 4, HBD 1, PSA 61.46, QED 0.7
Compound (SMILES): Cn1c(-c2ccccn2)nc2cc(S(N)(=O)=O)ccc21
InChIKey: ZUDQFMZIMOTRLS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: IC50 > 360 nM (pChEMBL 6.443999767303467)
Descriptors: MW 288.33, ALogP 1.28, HBA 5, HBD 1, PSA 90.87, QED 0.77
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc2ncccc2c1
InChIKey: RKDWFTFCSKLONE-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human HDAC2 using fluorescent green substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 26030 nM (pChEMBL 4.579999923706055)
Descriptors: MW 263.3, ALogP 3.07, HBA 3, HBD 2, PSA 68.01, QED 0.7
Compound (SMILES): N=C1N[C@H]2[C@H](C(=O)O)NC(=N)N3C[C@H](NC(=O)c4cccc(C(F)(F)F)c4)C(O)(O)[C@]23N1
InChIKey: IQKGOZLLTJRWPA-OFYUCFFLSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of human Nav1.4 expressed in HEK293 cells by whole cell patch clamp electrophysiology recording
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 457.37, ALogP -2.02, HBA 6, HBD 9, PSA 193.89, QED 0.23
Compound (SMILES): O=C(O)CN1C(=O)S/C(=C/c2ccc(OCc3nc4ccccc4c(=O)n3-c3ccccc3)cc2)C1=O
InChIKey: LVKFKUSHWUCWDP-HYARGMPZSA-N
Target: Retinaldehyde dehydrogenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P47895
Assay: Inhibition of human ALDH1A3 expressed in Escherichia coli BL21(DE3) pLys cell in presence of NAD+ by fluorescence based assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 513.53, ALogP 4.09, HBA 8, HBD 1, PSA 118.8, QED 0.37
Compound (SMILES): CCCCNc1ncc(C(=O)NC2CCN(CC3CC3)CC2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: IVQYTNHIHIIOCN-KESTWPANSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate incubated for 180 mins in presence of ATP by microfluidic capillary electrophoresis analysis
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 444.62, ALogP 3.01, HBA 7, HBD 4, PSA 102.41, QED 0.41
Compound (SMILES): CCCC[Si](C)(C)c1cc(O)c(C2CCCCCC2)c(O)c1
InChIKey: YERIEBFGKZEVPD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from recombinant human CB2 receptor expressed in CHO cells assessed as inhibition constant incubated for 120 mins by radioligand binding assay
Measurement: Ki = 63.54 nM (pChEMBL 7.199999809265137)
Descriptors: MW 320.55
Compound (SMILES): O=C(COc1cc(F)ccc1[N+](=O)[O-])NCC1CCN(Cc2ccccc2)CC1
InChIKey: QKKQPTQHEUIDJV-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using AMC-AA as substrate preincubated with enzyme for 10 mins followed by substrate addition for 2 hrs by fluorometric analysis
Measurement: IC50 = 28100 nM (pChEMBL 4.550000190734863)
Descriptors: MW 401.44, ALogP 3.14, HBA 5, HBD 1, PSA 84.71, QED 0.54
Compound (SMILES): NCC1CN(c2c(-c3ccc(F)cc3)cncc2-c2nc3c(F)cc(F)cc3[nH]2)C1
InChIKey: HASJYMBVXCMILU-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Agonist activity at human SST5 expressed in CHO-K1 cells assessed as reduction in NKH477-induced intracellular cAMP level
Measurement: EC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 409.42, ALogP 4.1, HBA 4, HBD 2, PSA 70.83, QED 0.53
Compound (SMILES): O=C1c2ccccc2-c2nccc3cc(OCCCN4CCN(c5ccccc5)CC4)cc1c23
InChIKey: STHWJUOYQHDEQD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin) using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins by Amplex red fluorescence based microplate reader assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 449.55, ALogP 5.04, HBA 5, HBD 0, PSA 45.67, QED 0.34
Compound (SMILES): NS(=O)(=O)c1cccc(N/C=C/C(=O)c2cccs2)c1
InChIKey: BVANFFKUMNJMFK-VOTSOKGWSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 308.38, ALogP 2.2, HBA 5, HBD 2, PSA 89.26, QED 0.65
Compound (SMILES): Cc1nc2c(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cnn2c(C)c1Cc1ccc(Cl)cc1
InChIKey: RSPADJNWNPPTOS-UHFFFAOYSA-N
Target: RuvB-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y230
Assay: Inhibition of full length recombinant His6 tagged human RUVBL2 expressed in Escherichia coli Rosetta cells incubated for 70 mins in presence of ATP by ATPase assay
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 527.98, ALogP 5.57, HBA 5, HBD 0, PSA 53.74, QED 0.35
Compound (SMILES): O=C(NCCNc1cc(-c2cn(-c3ccccc3)nc2-c2cccc(O)c2)ccn1)Nc1ccc(F)cc1
InChIKey: DOPVRNNEAOBWGJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin)
Measurement: IC50 = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 508.56, ALogP 5.68, HBA 6, HBD 4, PSA 104.1, QED 0.2
Compound (SMILES): CC1(C)COc2cc3ccccc3cc2C1O
InChIKey: QKAFEZABUWOAIC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equine serum BuChE using S-butyrylthiocholine iodide as a substrate and measured for 125 sec by DTNB based Ellman's method
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 228.29, ALogP 3.29, HBA 2, HBD 1, PSA 29.46, QED 0.75
Compound (SMILES): Cc1ccc(Cc2c(C)nc3c(C(=O)N4CCN(c5cccc(Cl)c5)CC4)cnn3c2C)cc1
InChIKey: TVUBZYFBRDTNOJ-UHFFFAOYSA-N
Target: RuvB-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y230
Assay: Inhibition of full length recombinant His6 tagged human RUVBL2 expressed in Escherichia coli Rosetta cells incubated for 70 mins in presence of ATP by ATPase assay
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 474.01, ALogP 4.86, HBA 5, HBD 0, PSA 53.74, QED 0.42
Compound (SMILES): CN1CCN(CCOc2ccc(C3C4=C(c5ccccc5C4=O)N(C)C(=O)N3CC(F)(F)F)cc2)CC1
InChIKey: QYPBDFOURLLNRT-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human recombinant ERbeta by competitive fluorometric binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 514.55, ALogP 3.89, HBA 5, HBD 0, PSA 56.33, QED 0.59
Compound (SMILES): CN1CCN(CCOc2cc3c4c(nccc4c2)-c2ccccc2C3=O)CC1
InChIKey: NIBUWWIMUNKMDX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BchE using S-butyryl thiocholine iodide as substrate incubated for 10 mins followed by substrate addition measured at 0 to 180 secs by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 373.46, ALogP 3.07, HBA 5, HBD 0, PSA 45.67, QED 0.55
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccc(OCC(=O)N3N=C(c4ccc(F)cc4)CC3c3ccc(F)cc3)cc2)S1
InChIKey: WOLHRAFKOJVOHK-ZMOGYAJESA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human N-terminal His6-SUMO-tagged C-terminal SII-tagged HDAC8 expressed in Escherichia coli (BL21) DE3 pLysS cells using BocLys(trifluoroacetyl)-AMC as substrate incubated for 30 mins by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 519.53, ALogP 5.05, HBA 6, HBD 1, PSA 88.07, QED 0.46
Compound (SMILES): C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)CCN1CCC(Oc2ccccc2Cc2ccccc2)CC1)C(=O)N[C@H](Cc1ccccc1)C(N)=O
InChIKey: MPDIBCOCKBMRHC-LWYBVUOESA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of fluorophore-labeled mepyramine from Nluc-tagged human H1R expressed in HEK293T cells incubated for 2 hrs by NanoBRET competition binding assay
Measurement: Ki = 1023 nM (pChEMBL 5.989999771118164)
Descriptors: MW 742.87, ALogP 1.69, HBA 8, HBD 6, PSA 209.26, QED 0.11
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)NC(C)(C)C)NC(=O)CCNC(=O)CCl)cc1
InChIKey: AWJKGEZYYPGMRT-SVBPBHIXSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome subunit beta-5c (unknown origin) using Ac-WLA-AMC as substrate and measured after 30 mins
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 683.27, ALogP 3.39, HBA 7, HBD 5, PSA 158.39, QED 0.15
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2c(C)cc(-c3ccsc3)cc2C)[C@H]1NC(C)=O
InChIKey: SUSMEFOATAFQQR-JIMJEQGWSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Influenza A virus A/California/04/2009 (H1N1) Neuraminidase H274Y mutant using MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by fluorescence based microplate reader method
Measurement: IC50 = 3720 nM (pChEMBL 5.429999828338623)
Descriptors: MW 484.66, ALogP 4.98, HBA 5, HBD 3, PSA 87.66, QED 0.44
Compound (SMILES): COc1cccc(Oc2ccc(Nc3ncnc4[nH]ccc34)cc2)c1
InChIKey: XIEWTQJQTFHQIK-UHFFFAOYSA-N
Target: Tau-tubulin kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6IQ55
Assay: Inhibition of recombinant human TTBK2 using RICDLHDDEEDEAMSITA as substrate incubated for 30 mins in presence of 33P-gamma-ATP
Measurement: IC50 = 6790 nM (pChEMBL 5.170000076293945)
Descriptors: MW 332.36, ALogP 4.5, HBA 5, HBD 2, PSA 72.06, QED 0.56
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCOCCOCC(=O)N[C@H](C(=O)N2C[C@@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)C(C)(C)C)cc1
InChIKey: GXUKQNHVGSQLDF-PFLUJNLJSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Displacement of (2S,4R)-N-(4-bromobenzyl)-4-hydroxy-1-(3,3,3-trifluoropropanoyl)pyrrolidine-2-carboxamide from VBC E3 ligase (unknown origin) binary complex assessed as inhibition constant by 19F NMR assay
Measurement: Ki = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 1135.42
Compound (SMILES): N#Cc1ccc(CO[C@@H]2CCC[C@H]2Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIKey: VEISKGISMSAOAX-PAXAQNQPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of CA200645 binding to NanoLuc-fused human adenosine A1 receptor expressed in HEK293 cells measured for 10 mins by NanoBRET competition binding assay
Measurement: Ki = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 466.5, ALogP 0.86, HBA 11, HBD 4, PSA 158.57, QED 0.39
Compound (SMILES): CCCCCC/C=C\CCCCCCCc1cccc(OCC(=O)O)c1
InChIKey: WWDTUIUGMDAGPP-FPLPWBNLSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in HEK293 cells by luciferase/beta-galactosidase reporter gene assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 360.54, ALogP 6.56, HBA 2, HBD 1, PSA 46.53, QED 0.27
Compound (SMILES): CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O)C2(C)C)C(C)(C)C
InChIKey: CWUQSFBFZRKOOX-KOUJMVCDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of eGFP fused SARS-CoV2 main protease transfected in HEK293T/17 cells incubated for 72 hrs by fluorescence based flow cytometry analysis
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 505.66, ALogP 1.19, HBA 5, HBD 4, PSA 136.71, QED 0.39
Compound (SMILES): O=C1C(C(Nc2ccccc2)c2ccccc2[N+](=O)[O-])CCCC1C(Nc1ccccc1)c1ccccc1[N+](=O)[O-]
InChIKey: UWIIKIKGNASWOQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: IC50 = 17.54 nM (pChEMBL 7.760000228881836)
Descriptors: MW 550.62, ALogP 7.5, HBA 7, HBD 2, PSA 127.41, QED 0.15
Compound (SMILES): O=C(Nc1ccccc1)[C@]12ON=C(c3cccnc3)[C@H]1[C@@H]1CC[C@H]2C1
InChIKey: QDORZDUKJUVVTR-YBLQJDFOSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in Chinese hamster V79 MZh cells using [14C]-deoxycorticosteron as substrate measured after 6 hrs by phosphoimager analysis
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 333.39, ALogP 3.24, HBA 4, HBD 1, PSA 63.58, QED 0.94
Compound (SMILES): COc1ccc(CCNC(=O)[C@@H](N)CC[C@H](CNCc2ccccc2)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1
InChIKey: ZLHYSNFCYFOANJ-OHMZXBTNSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of PRMT4 (unknown origin) using H3 peptide in presence of [3H-Me]-SAM preincubated for 30 mins followed by substrate and cofactor addition measured after 6 hrs by radiometric filter paper assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 618.74, ALogP 1.3, HBA 12, HBD 6, PSA 195.69, QED 0.11
Compound (SMILES): Oc1ccc(CNc2nc(Cl)nc3scc(C4CCCCC4)c23)cc1
InChIKey: GOIYSWNEUWLFOW-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at RST7-ERalpha (unknown origin) co-expressed with (ERE)TK-luciferase reporter plasmid transfected in human HepG2 cells incubated for 24 hrs by Renilla luciferase based reporter assay
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 373.91, ALogP 5.71, HBA 5, HBD 2, PSA 58.04, QED 0.57
Compound (SMILES): COc1cc2ncnc3c2cc1OCCCCCCOc1cc(Cl)ccc1N3
InChIKey: RQNNZUJDJRBFCC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) Del19 mutant preincubated with compound 30 mins followed ATP addition incubated for 30 mins by HTRF KinEASE TK assay
Measurement: IC50 = 63506.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 399.88, ALogP 5.37, HBA 6, HBD 1, PSA 65.5, QED 0.59
Compound (SMILES): O=C1NC(Nc2cccc(F)c2)=N/C1=C\c1ccc2c(c1)OCO2
InChIKey: KRXQWLCJHMDEDM-MLPAPPSSSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Mus musculus
UniProt: O35492
Assay: Inhibition of GST-fused mouse recombinant CLK3 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 325.3, ALogP 2.49, HBA 5, HBD 2, PSA 71.95, QED 0.83
Compound (SMILES): Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=O)Nc1ccc(-c2cc(OCc3ccccc3)cc(C(=O)O)c2)cc1
InChIKey: SLUZOPHLVZQOEI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Binding affinity to wild type JAK2 JH1 (unknown origin) expressed in baculovirus infected Sf9 cells assessed as dissociation constant measured upto 30 mins in presence of tracer by competitive fluorescence polarization assay
Measurement: Kd = 3360 nM (pChEMBL 5.46999979019165)
Descriptors: MW 599.63, ALogP 4.28, HBA 10, HBD 5, PSA 204.55, QED 0.16
Compound (SMILES): Cc1nsc(N2C[C@H]3CC[C@@H](C2)C3NC2=NC3C=CC=C(OC(F)(F)F)C3=N2)n1
InChIKey: ORAIOKXZWONRGK-KCXRBIIJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase (unknown origin) assessed as decrease in free Abeta42 levels
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 424.45, ALogP 2.82, HBA 8, HBD 1, PSA 75, QED 0.81
Compound (SMILES): CNCC[C@@](O)(c1cccc2ccccc12)[C@H](c1ccccc1)c1ccc(-c2ccc(Cl)cc2)nc1OC
InChIKey: YTGHVZZHIDYGBB-ZQWAWDFXSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of human Cav1.2
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 523.08, ALogP 7.19, HBA 4, HBD 2, PSA 54.38, QED 0.21
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(N=C=S)cc3)nc2n(CCC)c1=O
InChIKey: XYAPGQLHPZUITA-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human adenosine A2B receptor expressed in CHO cell membrane preincubated for 4 hrs followed by [3H]PSB-603 addition and measured after 0.5 hrs by radioligand displacement assay
Measurement: Ki = 3.236 nM (pChEMBL 8.489999771118164)
Descriptors: MW 369.45, ALogP 3.11, HBA 7, HBD 1, PSA 85.04, QED 0.53
Compound (SMILES): CN(C)CCCNC(=O)c1cc2ncnc(N3CCc4cc(F)ccc43)c2n1C
InChIKey: KXZLWAAQYGMLJX-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of Mnk1 (unknown origin)
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 396.47, ALogP 2.48, HBA 6, HBD 1, PSA 66.29, QED 0.65
Compound (SMILES): CN1CCN(C(=O)c2ccc3cc2OCCOCCNc2ccn4ncc-3c4n2)CC1
InChIKey: DDXOMWWURGFLKK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEE5
Assay: Affinity On-target Cellular interaction: (Nano BRET assay (intact HEK293T cells)) EUB0001489b STK17A
Measurement: IC50 > 45000 nM (pChEMBL 4.3470001220703125)
Descriptors: MW 422.49, ALogP 1.6, HBA 8, HBD 1, PSA 84.23, QED 0.64
Compound (SMILES): C[C@@H](O)[C@H]1CCCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C
InChIKey: GZUNIDQZQNDLTI-YHBQJITHSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Agonist activity at glucocorticoid receptor in rat INS-1 832/13 cells transfected with 3XGRE-promoter luciferase plasmid construct assessed as induction of receptor transactivation by luciferase reporter gene assay
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 326.42, ALogP 4.14, HBA 3, HBD 1, PSA 38.05, QED 0.9
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(N)=O)c2nc3c(-c4ccnn4C)cccc3nc21
InChIKey: HFIDPMHNFZTOHO-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of N-terminal recombinant PKMYT1 (76 to 362 residues) in CCNE1 amplified human FU-OV-1 cells assessed as phosphorylation of CDK1 at Thr14 incubated for 2 hrs by AlphaLisa assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 427.47, ALogP 2.98, HBA 8, HBD 3, PSA 137.87, QED 0.4
Compound (SMILES): Cc1ccccc1NCC(=O)Nc1ccc(-c2nc(-c3ccnc(Nc4ccc(OC(F)(F)F)cc4)c3)no2)cc1
InChIKey: YWBTYCXDYUNXIG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 5 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 25780 nM (pChEMBL 4.590000152587891)
Descriptors: MW 560.54, ALogP 6.8, HBA 8, HBD 3, PSA 114.2, QED 0.18
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: GGHPUTYEGYRSMD-CKSIWDTGSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human alpha3beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of ACh-induced current amplitude at -80 mV holding potential by two-electrode voltage clamp method
Measurement: IC50 = 218.9 nM (pChEMBL 6.659999847412109)
Descriptors: MW 1614.84
Compound (SMILES): Fc1cc(COC2CCN(Cc3cn4ccccc4n3)CC2)ccc1Cl
InChIKey: DEGAULWTOQJMMN-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4 receptor expressed in HEK293 cell membrane by competitive inhibition based analysis
Measurement: IC50 = 134.9 nM (pChEMBL 6.869999885559082)
Descriptors: MW 373.86, ALogP 4.31, HBA 4, HBD 0, PSA 29.77, QED 0.67
Compound (SMILES): N#CCN1CC2(CCC(c3cccc4nc(NC(=O)C5CC5)nn34)CC2)C1
InChIKey: QWNOKYCJESLRKP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 40 mins in presence of Mg/ATP mixture by [gamma p33]-ATP based scintillation counting method
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 364.45, ALogP 2.56, HBA 6, HBD 1, PSA 86.32, QED 0.84
Compound (SMILES): C[Si](C)(CCO)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: NHYBMDOXHHUKTA-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity against human LXRbeta expressed in human HEK293T cells co-expressing CMX-GAL4N-hLXRbeta incubated for 24 hrs by reporter gene assay
Measurement: EC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 346.34
Compound (SMILES): CC[C@H](O)[C@H]1CCCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C
InChIKey: FVTPBHZOUZEZIV-GIVPXCGWSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Agonist activity at glucocorticoid receptor in rat INS-1 832/13 cells transfected with 3XGRE-promoter luciferase plasmid construct assessed as induction of receptor transactivation by luciferase reporter gene assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 340.44, ALogP 4.53, HBA 3, HBD 1, PSA 38.05, QED 0.89
Compound (SMILES): O=C1/C(=C/c2cccnc2)CCc2cc(O)ccc21
InChIKey: APLYUVRHDFZRPO-MDWZMJQESA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human recombinant MIF enolase activity using phenylpyruvate as substrate
Measurement: IC50 = 33300 nM (pChEMBL 4.480000019073486)
Descriptors: MW 251.28, ALogP 3, HBA 3, HBD 1, PSA 50.19, QED 0.79
Compound (SMILES): Nc1ccc(Nc2nc(Nc3ccc(-c4ccsc4)cn3)ncc2Cl)cc1
InChIKey: YJNKDMJBFHJGJJ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of Cathepsin C in human THP-1 cells using H-Gly-Phe-AFC as substrate pretreated for 1 hr followed by substrate addition and incubated for 60 mins by microplate reader assay
Measurement: IC50 = 110.7 nM (pChEMBL 6.960000038146973)
Descriptors: MW 394.89, ALogP 5.32, HBA 7, HBD 3, PSA 88.75, QED 0.4
Compound (SMILES): S=c1cc(Cc2ccccn2)[nH]c2nc(Nc3c4c(cc5c3CCC5)CCC4)nn12
InChIKey: BHTLYBBOAZYXBF-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome in LPS-pretreated human whole blood assessed as reduction in IL-1beta release pretreated for 30 mins followed by ATP stimulated and measured after 1 hr by HTRF assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 414.54, ALogP 4.49, HBA 6, HBD 2, PSA 70.9, QED 0.48
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(CCCCC(=O)NO)CC4)nc3)cc3c2cnn3C(C)C)c(=O)[nH]1
InChIKey: FWHDEWIRPFYPEB-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) preincubated for 5 mins followed by substrate addition and measured after 30 mins by multimode microplate reader analysis
Measurement: IC50 = 3580 nM (pChEMBL 5.449999809265137)
Descriptors: MW 614.75, ALogP 3.71, HBA 9, HBD 4, PSA 148.48, QED 0.11
Compound (SMILES): Nc1nc(Oc2ccc(NC(=O)N[C@@H](CCc3ccccc3)C(=O)O)cc2)c2cc[nH]c2n1
InChIKey: PCOWASOBSDEANU-SFHVURJKSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Binding affinity to wild type JAK2 JH2 pseudokinase domain (unknown origin) V617F mutant expressed in Sf9 cells and measured upto 30 mins by competitive fluorescence polarization assay
Measurement: Kd = 179 nM (pChEMBL 6.75)
Descriptors: MW 446.47, ALogP 3.54, HBA 6, HBD 5, PSA 155.25, QED 0.28
Compound (SMILES): CCCCNc1ncc(C(=O)NC2CCN(CCCF)CC2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: KOWRWJFANSWOCN-UAPYVXQJSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Tyro3 (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate incubated for 180 mins in presence of ATP by microfluidic capillary electrophoresis analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 450.6, ALogP 2.96, HBA 7, HBD 4, PSA 102.41, QED 0.38
Compound (SMILES): Cc1nsc(N2C[C@H]3CC[C@@H](C2)C3NC2=NC3C=CC=C(c4ccc(F)c(F)c4F)C3=N2)n1
InChIKey: VOROBJLBTJUGCC-GKMUEVJASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase (unknown origin) assessed as decrease in free Abeta42 levels
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 470.52, ALogP 3.9, HBA 7, HBD 1, PSA 65.77, QED 0.69
Compound (SMILES): COc1cc(F)c(O[C@H]2CC[C@@](C)(C(=O)O)CC2)cc1C(=O)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)Nc1ccc(F)c(S(F)(F)(F)(F)F)c1
InChIKey: CDRWWKJURUZOFS-XOGKYOQESA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 by automated electrophysiology recording
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 682.66, ALogP 7.83, HBA 5, HBD 3, PSA 113.96, QED 0.23
Compound (SMILES): O=C(NCC(F)(F)F)[C@@H]1Cc2cccc(c2)Oc2cccc(c2)C[C@H](N2CCCC2=O)C(=O)N[C@@H](CCc2ccccc2)C(=O)N1
InChIKey: MNBPUBDMQBHNLF-AWCRTANDSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S constitutive proteasome beta-5c subunit
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 636.67, ALogP 3.85, HBA 5, HBD 3, PSA 116.84, QED 0.38
Compound (SMILES): NC(=O)c1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1
InChIKey: MDRNTIORVNLELJ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from Sprague-Dawley rat brain membrane mu opioid receptor incubated for 45 mins by liquid scintillation counting analysis
Measurement: Ki = 2551 nM (pChEMBL 5.590000152587891)
Descriptors: MW 323.4, ALogP 1.74, HBA 3, HBD 1, PSA 66.64, QED 0.93
Compound (SMILES): Cc1c2cc(cc1C(=O)Nc1cc(Cl)cc(C(F)(F)F)c1)NOCCCCC(=O)N[C@H]1CCCN(C1)c1ccc3ncc(n3n1)C#C2
InChIKey: WLLYMKLGVMLEFL-DEOSSOPVSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA G667C mutant (unknown origin) using Ser/Thr 06 peptide as substrate incubated for 1 hr in presence of 400 uM ATP by FRET based Z'-Lyte assay
Measurement: IC50 = 24.5 nM (pChEMBL 7.610000133514404)
Descriptors: MW 666.1, ALogP 5.97, HBA 8, HBD 3, PSA 112.89, QED 0.23
Compound (SMILES): O=c1[nH]c2cccc(N3CCN(Cc4nc5ccccc5[nH]4)CC3)c2[nH]1
InChIKey: KQNOROJGCNCXGL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in CHO-K1 cells membrane by scintillation counter analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 348.41, ALogP 2.05, HBA 4, HBD 3, PSA 83.81, QED 0.53
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(-c2cn(S(C)(=O)=O)c3ccccc23)n1
InChIKey: LCBJPUMPXNDJSE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) by ELISA
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 610.18, ALogP 4.53, HBA 10, HBD 1, PSA 95.83, QED 0.32
Compound (SMILES): Cc1ccccc1-c1ccc(-c2nc(-c3ccc(CN(C)CCC(=O)O)c(F)c3)no2)cc1C(F)(F)F
InChIKey: WGQKJRQXCSGORT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: In Vitro Binding Assay: Newly synthesized compounds were first evaluated for binding potency toward S1P1 by a [32P]S1P competitive binding assay following published procedure (J. Rosenberg, H. Liu, Z. Tu, A practical process for the preparation of [32P]S1P and binding assay for S1P receptor ligands, Appl. Radiat. Isot. 102 (2015) 5-9), and using S1P as a reference compound. [32P]S1P was first prepared by incubating sphingosine and [γ-32P]ATP with sphingosine kinase 1 as previously reported (J. Rosenberg, H. Liu, Z. Tu, A practical process for the preparation of [32P]S1P and binding assay for S1P receptor ligands, Appl. Radiat. Isot. 102 (2015) 5-9). [32P]S1P was dissolved in DMSO, and then diluted in the assay buffer (50 mM HEPES-Na with 5 mM MgCl2, 1 mM CaCl2, and 0.5% fatty acid-free bovine serum albumin, pH=7.5). Compounds were dissolved in DMSO and diluted to different concentrations with assay buffer, followed by adding commercial cell membranes expressing recombinant human S1P receptors (1, 2, 3, 4, and 5) in the assay buffer at room temperature in 96-well plate. [32P]S1P solution was then added to give a final volume of 150 μL containing 0.1 nM of [32P]S1P and 1 μg of membrane protein per well. Competitive binding was performed for 60 min at room temperature and terminated by collecting the membranes onto 96-well glass fiber (GF/B) filtration plates (Millipore, Billerica, Mass.). Each filter was washed with 200 μL of assay buffer for five times. The filter bound radionuclide was measured by a Beckman LS3801 scintillation counter using Cherenkov counting. The reported IC50 values were calculated using the 4 parameter equation, least-square non-linear regression curve-fit, with GraphPad Prism software (GraphPad Software, Inc). Each assay was repeated at least three times with duplicate wells for each compound; the reported values (mean±SD, nM) are calculated from the average of all assays. Assays for compounds which showed no activity (IC50>1000 nM) were only repeated twice.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 513.49, ALogP 6.44, HBA 5, HBD 1, PSA 79.46, QED 0.27
Compound (SMILES): CCCCCSC[C@H](NC(=O)[C@H](CO)NC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C
InChIKey: ZEMJDBYGXIHYBK-VCDMFGLTSA-N
Target: Appetite-regulating hormone (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBU3
Assay: Displacement of C-terminal Cys-tagged human LEAP2-SmBiT tracer from C-terminal Cys-tagged human Ghrelin expressed in HEK293T cells by microplate reader based NanoBiT-binding assay
Measurement: IC50 = 48.98 nM (pChEMBL 7.309999942779541)
Descriptors: MW 3330.92
Compound (SMILES): Cc1cc(-c2ccnc(C(F)F)c2)ncc1OC[C@@](C)(N)CC(C)C
InChIKey: VYPORTDNBOGDIG-IBGZPJMESA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of full length human AAK1 expressed in HEK293F cells assessed as suppression of AP2 phosphorylation measured after 3 hrs by Western blot analysis based cellular assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 349.43, ALogP 4.53, HBA 4, HBD 1, PSA 61.03, QED 0.8
Compound (SMILES): Cc1cccc2sc(NC(=O)CCN3CCN(CCCN(C)C)CC3)nc12
InChIKey: IRQIUGGXEPXXJY-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 membrane measured after 120 mins by scintillation counting method
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 389.57, ALogP 2.5, HBA 6, HBD 1, PSA 51.71, QED 0.75
Compound (SMILES): Cc1cccc(C)c1[SeH]
InChIKey: HKSCBUCMYQTSHQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human CA9 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 185.13
Compound (SMILES): NCCSc1nc(NCc2ccc(-n3cccn3)cc2)c2[nH]nc(C3CCC3)c2n1
InChIKey: MJACTWDJXKRKAV-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of GST-tagged human CDK9/Cyclin T1 expressed in Sf9 cells using (YSPTSPS)2KK peptide as substrate in presence of ATP and [gamma33-P] ATP by radioisotope filter binding assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 420.55, ALogP 3.47, HBA 8, HBD 3, PSA 110.33, QED 0.3
Compound (SMILES): CCN1CCN(c2ccc(Nc3cc(-c4cccnc4Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1
InChIKey: NGLIKRYKHLMUBP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of wild-type FGFR3 (unknown origin) by radiometric kinase activity assay
Measurement: IC50 = 2.86 nM (pChEMBL 8.539999961853027)
Descriptors: MW 580.52, ALogP 6.49, HBA 9, HBD 2, PSA 87.67, QED 0.23
Compound (SMILES): Cl.Oc1c(Br)cccc1C1NCCc2c1[nH]c1ccc(Cl)cc21
InChIKey: BPJLQFGNTXHWIX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 68.6 nM (pChEMBL 7.159999847412109)
Descriptors: MW 377.67, ALogP 4.52, HBA 2, HBD 3, PSA 48.05, QED 0.58
Compound (SMILES): CCn1cc(S(N)(=O)=O)c2cc(NC(=O)c3cc(-c4ccccc4C)nc4ccc(OC)cc34)ccc21
InChIKey: NEUJAPFDFXKDNQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped flow CO2 assay
Measurement: Ki = 8650 nM (pChEMBL 5.059999942779541)
Descriptors: MW 514.61, ALogP 5.09, HBA 6, HBD 2, PSA 116.31, QED 0.33
Compound (SMILES): Cc1cc(-c2c(-c3ccncc3)n[nH]c2C)cc(C)c1-c1cccc(S(N)(=O)=O)c1
InChIKey: UXUQSDQVZKMKJJ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q5S006
Assay: Inhibition of mouse full-length LRRK2 G2019S mutant transfected in HEK293 cells using LRRKtide as substrate in presence of ATP by incubated for 1 hr TR-FRET based ADAPTA assay
Measurement: EC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 418.52, ALogP 4.38, HBA 4, HBD 2, PSA 101.73, QED 0.51
Compound (SMILES): CS(=O)(=O)Nc1ccc(OCCNCC2COc3ccccc3O2)cc1.Cl
InChIKey: PWVWGAOSSSTXJF-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant CA4 assessed as inhibition constant pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 378.45, ALogP 1.87, HBA 6, HBD 2, PSA 85.89, QED 0.68
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)c3ccc(C(=O)OC)cc3C2=O)cc1
InChIKey: KNGXJTQDUFTJJO-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to human recombinant CA4 assessed as inhibition constant incubated for 10 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 353.33, ALogP 2.45, HBA 6, HBD 0, PSA 89.98, QED 0.62
Compound (SMILES): CC(C)N1CCc2c(-c3cnn(C4CCNCC4)c3)cnc(N)c2C1=O
InChIKey: BNRSWMLKHCENGN-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of ALK2 in human HeLa cells assessed as inhibition of SMAD1 phosphorylation
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 354.46, ALogP 1.86, HBA 6, HBD 2, PSA 89.07, QED 0.88
Compound (SMILES): Nc1nc(N)nc(NCCCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)n1
InChIKey: FZRJIKQGMGQNFB-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 plate reader analysis
Measurement: Ki = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 439.4, ALogP 3.14, HBA 8, HBD 3, PSA 109.22, QED 0.51
Compound (SMILES): c1ccc2c(-c3cnc4n[se]nc4c3)c[nH]c2c1
InChIKey: IOVBTKAYZUMLGK-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 in potassium phosphate buffer at pH 6.5 using L-tryptophan as substrate incubated for 8 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 299.19
Compound (SMILES): COc1cc2ncnc3c2cc1OCCOCCOCCOc1cccc(Cl)c1N3
InChIKey: IORKAYFARHABIF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) L858R mutant preincubated with compound 30 mins followed ATP addition incubated for 30 mins by HTRF KinEASE TK assay
Measurement: IC50 = 32.6 nM (pChEMBL 7.489999771118164)
Descriptors: MW 431.88, ALogP 3.84, HBA 8, HBD 1, PSA 83.96, QED 0.62
Compound (SMILES): Cl.Fc1ncccc1C1NCCc2c1[nH]c1ccc(Cl)cc21
InChIKey: PITOHRLWVQMZNB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 301.75, ALogP 3.59, HBA 2, HBD 2, PSA 40.71, QED 0.67
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CCCCNC(=O)CCCCNC(=O)CCCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: NDPYOUYRQGSPLE-KUVKOWMYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Partial agonist activity at human NPBWR1 expressed in CHO cells measured by LANCE Ultra cAMP kit-based TR-FRET assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 1317.61
Compound (SMILES): CC1COCCN1c1nc(-c2c[nH]c3ccccc23)nc2c1CN(S(=O)(=O)C(C)C)C2
InChIKey: DLXAYOXMPQUZEL-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full length PI3K p110delta/p85a using phosphatidylinositol-4, 5-bisphosphate as substrate incubated for 40 mins in presence of [gamma33P]ATP by radiometric scintillation counting analysis
Measurement: IC50 = 2146 nM (pChEMBL 5.670000076293945)
Descriptors: MW 441.56, ALogP 2.9, HBA 6, HBD 1, PSA 91.42, QED 0.67
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: PFEKGSUYFURXSR-MPAYVIJZSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R assessed as increase in ERK1/2 phosphorylation at Thr202/Tyr204 residues incubated for 20 mins by AlphaLISA assay
Measurement: EC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 3251.66
Compound (SMILES): Cc1cccc2c1OC[C@H]2C[C@H](NC(=O)Cc1ccccc1)B(O)O
InChIKey: VHVPODHDCQQIQT-WBVHZDCISA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome beta5 subunit in human A549 cells using Suc-LLVY-luciferin substrate preincubated for 2 hrs followed by substrate addition and measured after 30 mins by luminometric analysis
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 339.2
Compound (SMILES): C=CC(=O)Nc1cc(N2CCC(N3CCOCC3)CC2)cc(F)c1Nc1n[nH]c2ccc(O[C@H](C)c3c(Cl)cncc3Cl)cc12
InChIKey: NSQXUXMIWSHGRV-LJQANCHMSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q03142
Assay: Inhibition of FGFR4 in mouse BaF3 cells
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 654.57, ALogP 6.71, HBA 8, HBD 3, PSA 107.64, QED 0.17
Compound (SMILES): O=C(NO)c1ccc(CC(=O)N(CCO)C(=O)Cc2ccccc2)cc1
InChIKey: YKTXZBJZADGNSE-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 incubated for 45 mins by microplate reader assay
Measurement: IC50 = 2075 nM (pChEMBL 5.679999828338623)
Descriptors: MW 356.38, ALogP 0.94, HBA 5, HBD 3, PSA 106.94, QED 0.51
Compound (SMILES): CCCCCC[Si](C)(C)c1cc(O)c2c(c1)OC(C)(C)c1ccc(C)cc1-2
InChIKey: ZVUPNIJJKZOKIO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at recombinant human CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation preincubated for 15 mins followed by forskolin stimulation and measured after 15 mins by HTRF assay
Measurement: EC50 = 12.33 nM (pChEMBL 7.909999847412109)
Descriptors: MW 382.62
Compound (SMILES): COc1cc(-c2[nH]c3ccc(C4CCNCC4)cc3c2C(C)C)ccn1
InChIKey: KAGSPINYGPNPCN-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Inhibition Reporter Assay: HEK-Blue-cells (Invivogen) overexpressing human TLR7, TLR8 or TLR9 receptors were used for screening inhibitors of these receptors using an inducible SEAP (secreted embryonic alkaline phosphatase) reporter gene under the control of the IFN-β minimal promoter fused to five NF-κB and AP-1-binding sites. Briefly, cells are seeded into Greiner 384 well plates (15000 cells per well for TLR7, 20,000 for TLR8 and 25,000 for TLR9) and then treated with test compounds in DMSO to yield a final dose response concentration range of 0.05 nM-50 μM. After a 30 minute compound pre-treatment at room temperature, the cells are then stimulated with a TLR7 ligand (gardiquimod at a final concentration of 7.5 μM), TLR8 ligand (R848 at a final concentration of 15.9 μM) or TLR9 ligand (ODN2006 at a final concentration of 5 nM) to activate NF-κB and AP-1 which induce the production of SEAP. After a 22 hour incubation at 37° C., 5% CO2, SEAP levels are determined with the addition of HEK-Blue Detection reagent (Invivogen), a cell culture medium that allows for detection of SEAP, according to manufacturer's specifications.
Measurement: IC50 = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 349.48, ALogP 4.83, HBA 3, HBD 2, PSA 49.94, QED 0.71
Compound (SMILES): C[C@@H](C1CC1)N1Cc2cc(-c3ccn4nc(N)c(C(=O)NC5CC5)c4n3)cc(S(=O)(=O)C3CCC3)c2C1=O
InChIKey: JCVPRCJMVAWOBT-AWEZNQCLSA-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 as substrate preincubated for 1 hr followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo assay
Measurement: IC50 = 512 nM (pChEMBL 6.289999961853027)
Descriptors: MW 534.64, ALogP 2.95, HBA 8, HBD 2, PSA 139.76, QED 0.47
Compound (SMILES): Cl.Oc1ccc2[nH]c3c(c2c1)CCNC3c1cc(Cl)ccc1O
InChIKey: JCSAFXVIHCZREE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 754 nM (pChEMBL 6.119999885559082)
Descriptors: MW 314.77, ALogP 3.47, HBA 3, HBD 4, PSA 68.28, QED 0.56
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)CCCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1
InChIKey: RKUGLBWIDGRJLB-XAUNCYBDSA-N
Target: Interleukin-1 receptor antagonist protein (SINGLE PROTEIN), Homo sapiens
UniProt: P18510
Assay: Inhibition of recombinant IRAP (unknown origin) expressed in HEK293S cells using L-AMC as substrate by flourescence assay
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 580.68, ALogP 2.41, HBA 7, HBD 6, PSA 183.84, QED 0.14
Compound (SMILES): CNC(=O)N(c1ccc(S(=O)(=O)Nc2ccon2)cn1)c1cc(Cl)c(-c2cc(OC)nc(C(F)(F)F)c2)cc1OC
InChIKey: UWMUYSVIHVLSLP-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 by PatchXpress assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 612.97, ALogP 5.1, HBA 9, HBD 2, PSA 148.78, QED 0.28