lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): OCCN1CCC(n2cc(Nc3ncc(F)c(-c4ccc5nc(N6CCOCC6)ncc5c4)n3)cn2)CC1
InChIKey: AHQYMFOEOWUTJB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEE5
Assay: Inhibition of STK17A (unknown origin) in presence of ATP
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 519.59, ALogP 2.63, HBA 11, HBD 2, PSA 117.35, QED 0.38
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(NC(=O)c3cc(N4CCOCC4)cc(C(F)(F)F)c3)cc2C)no1
InChIKey: DJJIJLUNDLTUNT-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human CSF1R using pEY as substrate incubated for 40 mins in presence of [gamma33P]-ATP by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 488.47, ALogP 4.65, HBA 6, HBD 2, PSA 96.7, QED 0.54
Compound (SMILES): CCn1cnc2c(NCc3ccc(-c4ccc5[nH]c(=O)[nH]c5c4)nc3)nc(-c3cccnc3)nc21
InChIKey: XPDNOTCQLBHXMM-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of recombinant human CDK12/Cyclin K using RNA Pol II-CTD as substrate preincubated for ~20 mins followed by 33P-ATP addition measured after 120 mins by HotSpot kinase assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 463.51, ALogP 3.75, HBA 8, HBD 3, PSA 130.06, QED 0.34
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](CCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: NDRYSEKKAUQGGO-QPBVPUHFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at C-terminal HA-tagged human MC4-R stably expressed in HEK293 cells co-expressing GScAMP22P cAMP reporter assessed as inhibition of alpha-MSH induced cAMP production by cell based luminescence assay
Measurement: IC50 = 9.333 nM (pChEMBL 8.029999732971191)
Descriptors: MW 1148.38
Compound (SMILES): CNC(=O)c1ncn2cc(-c3c(F)ccc(NS(=O)(=O)c4cc(F)cnc4C)c3F)ccc12
InChIKey: XZDFGGGCYBDMFZ-UHFFFAOYSA-N
Target: eIF-2-alpha kinase GCN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2K8
Assay: Inhibition of GCN2 (unknown origin) using GFP-eIF2alpha as substrate incubated for 1.5 hrs in presence of ATP by plate reader analysis
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 475.45, ALogP 3.28, HBA 6, HBD 2, PSA 105.46, QED 0.46
Compound (SMILES): CP(C)(=O)c1ccccc1/C=C(\C#N)C(=O)NCCc1ccccc1
InChIKey: PJXQAPIPQNDSRO-NBVRZTHBSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of N-terminal His6-tagged recombinant human Bfl-1 (1 to 151 residues) expressed in Escherichia coli BL21-Gold (DE3) using HyLite Fluor 647-labeled BIM peptide as substrate incubated for 120 mins by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.37, ALogP 3.2, HBA 3, HBD 1, PSA 69.96, QED 0.49
Compound (SMILES): C[C@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccc4c(c3)COC4=O)cc2)nc(N2C3CCC2COC3)n1
InChIKey: QFBUPMHFMONGPD-YTZBPGPESA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) by Lance ultra assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 557.61, ALogP 3.45, HBA 10, HBD 2, PSA 131.04, QED 0.45
Compound (SMILES): O=C(NNC(=O)c1sc2cc(Cl)ccc2c1Cl)c1ccc([N+](=O)[O-])o1
InChIKey: PHMVXRKNBOTKIH-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 400.2, ALogP 3.78, HBA 6, HBD 2, PSA 114.48, QED 0.51
Compound (SMILES): Cc1cc(C)c2c(c1)n(Cc1ccccc1)c(=O)n2Cc1ccccc1
InChIKey: PPSDMKKYKZTMIS-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at recombinant human ProLink-tagged C5aR1 expressed in CHO-K1 cells assessed as reduction in hC5a stimulated beta-arrestin-2 recruitment by DISCO assay
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 342.44, ALogP 4.52, HBA 3, HBD 0, PSA 26.93, QED 0.54
Compound (SMILES): Fc1cccc(Nc2nc(-c3cnc4ncccn34)cs2)c1
InChIKey: GKNVYMJGYXNRRD-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of recombinant human PKM2 expressed in Escherichia coli preincubated for 30 mins followed by beta-NADH addition and measured over 20 mins by LDH-coupled enzyme assay
Measurement: IC50 = 346.2 nM (pChEMBL 6.460000038146973)
Descriptors: MW 311.35, ALogP 3.74, HBA 6, HBD 1, PSA 55.11, QED 0.63
Compound (SMILES): O=C(Nc1ncc(Cl)s1)C1CN(c2cccc(Cl)c2)N(c2cccc(Cl)c2)C1=O
InChIKey: ADKQZMJDIRRYCD-UHFFFAOYSA-N
Target: UDP-N-acetylglucosamine 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A749
Assay: Inhibition of Escherichia coli K12 His-tagged MurA expressed in Escherichia coli BL21 cells using UNAG as substrate pre incubated for 15 mins followed by substrate addition and measured after 15 mins by microplate reader analysis
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 467.77, ALogP 5.13, HBA 5, HBD 1, PSA 65.54, QED 0.54
Compound (SMILES): CCOC(=O)C(=O)N1CCCC(N2CCOC(c3ccccc3OC)c3cc(Cl)ccc3N(CC(C)(C)C)C(=O)CC2=O)C1
InChIKey: WDYGLLNHDFXHPV-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat liver microsomes using [3H] farnesyl pyrophosphate as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by liquid scintillation counter analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 628.17, ALogP 4.62, HBA 7, HBD 0, PSA 105.69, QED 0.27
Compound (SMILES): CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2CC2CCC(N3Cc4cc5c(cc4C3)C(=O)N(C3CCC(=O)NC3=O)C5=O)CC2)C1
InChIKey: NYSBJQXVHZZLDQ-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Binding affinity to CBP (unknown origin) by fluorescence Polarization assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 819.91, ALogP 5.19, HBA 11, HBD 1, PSA 145.98, QED 0.25
Compound (SMILES): CC[C@H](CO)Nc1nc(NCCCc2ccc(C)c(C)c2)c2ncn(C(C)C)c2n1
InChIKey: CWXUALXYQXQCPS-LJQANCHMSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of 6His-tagged wild type CDK12/cyclin K (unknown origin) infected in insect cells incubated for 1 hr by TR-FRET assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 410.57, ALogP 4.25, HBA 7, HBD 3, PSA 87.89, QED 0.43
Compound (SMILES): Clc1ccc(Nc2ncnc3ccc(-c4c[nH]c5ncccc45)cc23)c(Cl)c1
InChIKey: QXYFKTGMVYYJCJ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) preincubated with enzyme for 10 mins followed by substrate and ATP addition measured after 60 mins by ADP-Glo reagent based assay
Measurement: IC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 406.28, ALogP 6.22, HBA 4, HBD 2, PSA 66.49, QED 0.37
Compound (SMILES): CCOc1ccc(NC(=O)C(C)C)cc1C(=O)NC(C)c1ccccc1
InChIKey: IHUWMLHAMQGRAU-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14721
Assay: Inhibition of human KV2.1 stably expressed in HEK293 cells by whole cell patch-clamp assay
Measurement: IC50 ~ 1000 nM (pChEMBL 6)
Descriptors: MW 354.45, ALogP 4.17, HBA 3, HBD 2, PSA 67.43, QED 0.78
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1cn[nH]c1-c1ccccc1Cl
InChIKey: MMBOCZDDWIBGDR-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Agonist activity at HIF-2alpha in human 786-0 cells assessed as increase in VEGF secretion incubated for 20 hrs by ELISA
Measurement: EC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 365.74, ALogP 5, HBA 2, HBD 2, PSA 57.78, QED 0.69
Compound (SMILES): CN(CCC(=O)O)c1ncnc2ccc(-c3c[nH]c4ncccc34)cc12
InChIKey: HDTUCBZDYDOHAC-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) preincubated with enzyme for 10 mins followed by substrate and ATP addition measured after 60 mins by ADP-Glo reagent based assay
Measurement: IC50 = 9.44 nM (pChEMBL 8.029999732971191)
Descriptors: MW 347.38, ALogP 3.08, HBA 5, HBD 2, PSA 95, QED 0.58
Compound (SMILES): CN(C)CCC(=O)N[C@@H]1Cc2cc(Cl)ccc2-n2c(nnc2[C@H]2CC[C@H](Oc3ccccn3)CC2)C1
InChIKey: NUGIWHMVJZCTMX-STZQEDGTSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]vasopressin from human V1A receptor assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 509.05, ALogP 3.96, HBA 7, HBD 1, PSA 85.17, QED 0.52
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](Cc1ccncc1)NC(=O)CNC(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)C(=O)O)C(=O)Nc1ccc(C(=O)N2CCN(C(=O)[C@@H](N)CCCCN)CC2)cc1
InChIKey: RLEJSDMLQVYESE-WBOWZZPWSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of recombinant human MMP7 assessed as enzyme activity by measuring fluorescence using fluorogenic peptide substrate
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 1023.53
Compound (SMILES): Nc1nc2c([nH]1)c(=O)nc(N)n2Cc1ccccc1
InChIKey: PGFACQXIXFUTLJ-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human PNP
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 256.27, ALogP 0.33, HBA 6, HBD 3, PSA 115.61, QED 0.61
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1-c1ccc2c(c1)OCO2
InChIKey: MABBYEVMXUKTDZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of Staphylococcus aureus DHFR expressed in Escherichia coli BL21 (DE3) using DHF as substrate preincubated for 10 mins followed by substrate addition measured for 10 mins in presence of NADPH by spectrophotometry
Measurement: IC50 = 34.84 nM (pChEMBL 7.460000038146973)
Descriptors: MW 394.43, ALogP 3.96, HBA 8, HBD 2, PSA 114.74, QED 0.67
Compound (SMILES): CCCCCCc1cn([C@H]2C[C@H]3C(=O)N[C@H](Cc4ccc5ccccc5c4)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)NCC(=O)N[C@H](C(N)=O)CCCCNC(=O)C[C@H](NC(=O)[C@H](CCCC)NC(C)=O)C(=O)N3C2)nn1
InChIKey: NBQIAPVXQDUVTH-DRJZQVMBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at C-terminal HA-tagged human MC4-R stably expressed in HEK293 cells co-expressing GScAMP22P cAMP reporter assessed as inhibition of alpha-MSH induced cAMP production by cell based luminescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 1242.5
Compound (SMILES): COc1ccc2c(c1)nc(NCCCCNC(=O)CC(C)C)c1nnc(C)n12
InChIKey: NAPOLFVZKFHOBG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human BRD4 BD1 expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant by ITC analysis
Measurement: Kd = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 384.48, ALogP 2.95, HBA 7, HBD 2, PSA 93.44, QED 0.55
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)c1sc(Nc2cccc(Cl)c2)nc1N
InChIKey: XFSDAJYHYKRMQU-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 acetylcholine induced channel current amplitude at -90 mV holding potential measured after 24 to 72 hrs by two-electrode voltage clamp recording method
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 393.3, ALogP 5.34, HBA 5, HBD 3, PSA 80.04, QED 0.56
Compound (SMILES): Nc1nc2cc(CC[C@H]3C[C@@H](Nc4ncncc4C(=O)c4ccsc4)[C@H](O)[C@@H]3O)ccc2cc1Br
InChIKey: ULTOCOVWRCTJDQ-RLTFZFDCSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 methyltransferase activity (unknown origin) using histone H4/SAM as substrate incubated for 80 mins by AlphaLISA assay
Measurement: IC50 = 89.2 nM (pChEMBL 7.050000190734863)
Descriptors: MW 554.47, ALogP 3.82, HBA 9, HBD 4, PSA 134.25, QED 0.25
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3cccc(N)c3)CC1)C2
InChIKey: BMPUHMYLKLRNDH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 47.3 nM (pChEMBL 7.329999923706055)
Descriptors: MW 394.52, ALogP 3.94, HBA 5, HBD 1, PSA 64.79, QED 0.75
Compound (SMILES): Cc1c(CC(=O)O)c(=O)oc2c(F)c(OCc3cccc(C(F)(F)F)c3)ccc12
InChIKey: KFSGBKZVWYTZBN-UHFFFAOYSA-N
Target: Chloride anion exchanger (SINGLE PROTEIN), Homo sapiens
UniProt: P40879
Assay: Inhibition of DRA (unknown origin) expressed in FRT cells coexpressing iodide-sensitive YFP assessed as reduction in iodine flux measured after 10 mins by fluorescence based assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 410.32, ALogP 4.47, HBA 4, HBD 1, PSA 76.74, QED 0.5
Compound (SMILES): CCOc1cccc2c1OCC(=O)N[C@H]1CC[C@H](CC1)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](Cc1ccccc1)C(=O)NCCc1ccc(cc1)OC2
InChIKey: XOVIHPAWWWBKRL-YBMYFKBJSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of Mcl-1 (172-327) (unknown origin) using BIOTIN-AHXGQVGRQLAIIGDDINR-amide peptide by TR-FRET based BAK peptide displacement assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 726.91, ALogP 5.04, HBA 7, HBD 4, PSA 144.09, QED 0.28
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)N(CC1CCNCC1)CCCCCOc1cc(F)c(F)cc1CN3
InChIKey: ZKCWYMOGNNWACW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of full length N-terminal GST-tagged human CDK2 (1 to 298 residues)/cyclin E1 (1 to 410 residues) expressed in Sf21 cells using histone H1 as substrate preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo reagent based microplate reader assay
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 499.61, ALogP 4.51, HBA 8, HBD 2, PSA 79.61, QED 0.55
Compound (SMILES): COc1ccc(-c2ccc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)nn2)cc1
InChIKey: SGYLHEPWJLCPSB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA I assessed as inhibition constant incubated for 15 min by stopped-flow CO2 hydrase assay method
Measurement: Ki = 1161 nM (pChEMBL 5.929999828338623)
Descriptors: MW 430.51, ALogP 2.53, HBA 7, HBD 2, PSA 124.27, QED 0.55
Compound (SMILES): O=C1c2cccc3c(Br)ccc(c23)C(=O)N1CC1Oc2ccccc2O1
InChIKey: PJJCQDPJHXGXLO-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 using 7-ER as substrate in presence of NADPH by fluorescence based assay
Measurement: IC50 = 12.01 nM (pChEMBL 7.920000076293945)
Descriptors: MW 410.22, ALogP 4, HBA 4, HBD 0, PSA 55.84, QED 0.6
Compound (SMILES): Cn1cc(-c2ccn3c(-c4cccc(Nc5ccc(S(C)(=O)=O)cc5)n4)cnc3c2)cn1
InChIKey: QIKIFQZHDRYLOR-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) by bioluminescent ADP-Glo assay
Measurement: IC50 = 7.94 nM (pChEMBL 8.100000381469727)
Descriptors: MW 444.52, ALogP 3.94, HBA 8, HBD 1, PSA 94.18, QED 0.44
Compound (SMILES): COc1ccc(Nc2ncnc3ccc(-c4c[nH]c5ncccc45)cc23)c(F)c1
InChIKey: JWEJSOFKTOSBBW-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) preincubated with enzyme for 10 mins followed by substrate and ATP addition measured after 60 mins by ADP-Glo reagent based assay
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 385.4, ALogP 5.06, HBA 5, HBD 2, PSA 75.72, QED 0.45
Compound (SMILES): Cc1c(NC(=O)c2ccc(CN(C)CCO)cn2)cccc1-c1cccc(NC(=O)c2ccc(CN(CCO)CCO)cn2)c1C
InChIKey: BMHUVNSROCLYKL-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of interaction of human PD-1 expressed in Jurkat T cells co-transfected with NFAT response element/human PD-L1 expressed in CHO-K1 cells co-expressing cell surface protein and TCR ligand preincubated with CHO-K1 cells followed by Jurkat cell addition and measured after 6 hrs by Bio-Glo reagent based luminescence microplate reader analysis
Measurement: EC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 626.76, ALogP 3.48, HBA 9, HBD 5, PSA 151.15, QED 0.13
Compound (SMILES): CC1(C)[C@@H]2[C@@H](C(=O)N[C@H](C#N)C[C@@H]3CCNC3=O)N(C(=O)OCc3cccnc3)C[C@@H]21
InChIKey: PJSLWFCPNUYXSE-ATIWLJMLSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 MPro preincubated for 30 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 425.49, ALogP 1.21, HBA 6, HBD 2, PSA 124.42, QED 0.71
Compound (SMILES): Cc1c(-c2cncc(-c3ccnc4nc[nH]c34)c2)cnn1C
InChIKey: LZTFNATYSDVVJS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD1 (unknown origin) expressed in Escherichia coli BL21 (DE3) at 1:1 protein:compound ratio by MST assay
Measurement: Kd = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 290.33, ALogP 2.73, HBA 5, HBD 1, PSA 72.28, QED 0.62
Compound (SMILES): C=CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1
InChIKey: IXZLFSQTSDLFDU-ZEQRLZLVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 main protease using DABCYL-KTSAVLQSGFRKME-EDANS as fluorescent substrate preincubated for 30 mins followed by substrate addition by FRET assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 460.58, ALogP 3.23, HBA 3, HBD 4, PSA 103.09, QED 0.33
Compound (SMILES): COCc1ccc(-c2ccc3ncc4c(c3c2)n([C@@H]2CCOCC2(C)C)c(=O)n4C)cn1
InChIKey: SYYKNMAYZDJNLK-JOCHJYFZSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM in human HT-29 cells incubated for 2 hrs by Alexa Fluor 488/Hoeschst staining based plate reader assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 432.52, ALogP 4.08, HBA 7, HBD 0, PSA 71.17, QED 0.49
Compound (SMILES): CC(=O)N[C@H]1CSCCC(=O)N2CN3CN(C2)C(=O)CCSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@H](C(N)=O)CSCCC3=O
InChIKey: CSOLGEDGIRZCFN-DIAUVYRXSA-N
Target: Thymic stromal lymphopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: Q969D9
Assay: Binding affinity to TEV cleavable N-terminal 6xHN/ C-terminal Avi-tagged biotinylated human TSLP (29 to 159 residues) transfected in human Expi293F cells assessed as dissociation constant by SPR analysis
Measurement: Kd = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 1886.18
Compound (SMILES): Cc1cc(C(=O)Nc2cc(NC(=O)c3cc(-n4cncc4C)cc(C(F)(F)F)c3)ccc2C)no1
InChIKey: BRFQQHIFOHIJAI-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human CSF1R using pEY as substrate incubated for 40 mins in presence of [gamma33P]-ATP by scintillation counting
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 483.45, ALogP 5.31, HBA 6, HBD 2, PSA 102.05, QED 0.4
Compound (SMILES): CCOC(=O)[C@H]1CCC[C@H](N2CCOC(c3ccccc3OC)c3cc(Cl)ccc3N(CC(C)(C)C)C(=O)CC2=O)C1
InChIKey: CIXCZMMESQVZNW-YMAKIQEKSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat liver microsomes using [3H] farnesyl pyrophosphate as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by liquid scintillation counter analysis
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 599.17, ALogP 6.19, HBA 6, HBD 0, PSA 85.38, QED 0.29
Compound (SMILES): COCCn1nc(Nc2n[nH]c3ccc(Cc4cc(F)cc(F)c4)cc23)c2ccc(N3CCN(C)CC3)cc21
InChIKey: OTRBNNDNLUUPNS-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TRKA (unknown origin) preincubated for 30 mins followed by ATP and U Light-poly GT addition and measured after 2 hrs by multilabel plate reader method
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 531.61, ALogP 4.92, HBA 7, HBD 2, PSA 74.24, QED 0.3
Compound (SMILES): CCn1cc(C(=O)N[C@@H](C)c2cccc(F)c2)c2cc(-c3ccn4nc(NC(=O)C5CC5)nc4c3)ccc21
InChIKey: XGJJPZMKAAXKJQ-KRWDZBQOSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human RIPK1 (1 to 294 residues) preincubated for 15 mins followed by [gamma-33P]ATP addition and measured after 40 mins by scintillation counting analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 510.57, ALogP 5.35, HBA 6, HBD 2, PSA 93.32, QED 0.31
Compound (SMILES): CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)C(=O)CCC(=O)Oc2cc(/C=C\c3cc(OC)c(OC)c(OC)c3)ccc2OC)cc1)c1ccccc1
InChIKey: BCXRUIWAQYILRO-SMWXEBSISA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of ERalpha (unknown origin) by renilla luciferase assay
Measurement: IC50 = 52.1 nM (pChEMBL 7.28000020980835)
Descriptors: MW 771.91, ALogP 9.19, HBA 9, HBD 1, PSA 112.99, QED 0.05
Compound (SMILES): O=C(c1ccc2c(c1)Nc1ccccc1S2(=O)=O)c1c(-c2ccc(Cl)cc2)nc2ccccn12
InChIKey: FDDBACDUZZZTRQ-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96L34
Assay: Inhibition of human MARK4 expressed in Escherichia coli preincubated for 1 hr followed by ATP addition and measured after 30 mins by colorimetric assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 485.95, ALogP 5.78, HBA 6, HBD 1, PSA 80.54, QED 0.32
Compound (SMILES): COC(=O)[C@H](NC(=O)c1cn(CCCCCF)c2ccccc12)C(C)(C)C
InChIKey: CHSUEEBESACQDV-SFHVURJKSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor stably transfected in AtT20 cells incubated for 60 mins by FLIPR membrane potential assay
Measurement: EC50 = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 376.47, ALogP 4.1, HBA 4, HBD 1, PSA 60.33, QED 0.56
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)c1sc(Nc2ccc(Cl)c(F)c2)nc1N
InChIKey: BGTIXIQULDZBIG-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 acetylcholine induced channel current amplitude at -90 mV holding potential measured after 24 to 72 hrs by two-electrode voltage clamp recording method
Measurement: EC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 411.29, ALogP 5.48, HBA 5, HBD 3, PSA 80.04, QED 0.53
Compound (SMILES): CN(C)CCSSCCNC(=O)C1CCN(C(=O)CSc2ccc(Cl)cc2)CC1
InChIKey: WEEYMZOUPNIHLG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Inhibition of BLK (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 476.13, ALogP 3.73, HBA 6, HBD 1, PSA 52.65, QED 0.3
Compound (SMILES): COc1cccc(-c2c(NC(=O)/C=C/[C@H]3CCCN3C)ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c23)c1
InChIKey: HJPASCBASAXJFI-SCUOOLIXSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of wild type HER2 (unknown origin) using 4 x ULightTM-labeled Ploy GT peptide substrate measured after 180 mins
Measurement: IC50 = 14.96 nM (pChEMBL 7.829999923706055)
Descriptors: MW 638.14, ALogP 8.01, HBA 7, HBD 2, PSA 88.61, QED 0.15
Compound (SMILES): CS(=O)(=O)N1CCC([S+]([O-])c2cncnc2Nc2ccc(F)cc2)CC1
InChIKey: VSLZLJZCHAHRMK-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in HEK293-A cells harboring FDXR/FDX using deoxycorticosterone as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 398.49, ALogP 1.89, HBA 6, HBD 1, PSA 98.25, QED 0.77
Compound (SMILES): CC(C)=CCC/C(C)=C/CCC(C)CCOc1cccc2oc(=O)c(C(=O)O)cc12
InChIKey: AKLXNYJYKFABMY-VCHYOVAHSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human 15-LOX
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 412.53, ALogP 6.37, HBA 4, HBD 1, PSA 76.74, QED 0.34
Compound (SMILES): C=CCCC(=O)O[C@@H]1CC[C@]2(C)C[C@H]3OC(=O)C(=C)[C@H]3C[C@H]2C1=C
InChIKey: ZMHSMCBTMJCDMH-QRXRQMIZSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS-activated human THP-1 cells assessed as inhibition of nigericin induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 40 mins and further stimulated with nigericin for 40 mins by ELISA method
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 330.42, ALogP 3.73, HBA 4, HBD 0, PSA 52.6, QED 0.45
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccccc3NC(=O)/C=C/COC)c(C)c2)cc1
InChIKey: RTCGPXMFJRYLPJ-JXMROGBWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of Gal4-fused RORgamma LBD (unknown origin) expressed in HEK293T cells incubated for 48 hrs by luciferase based assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 506.62, ALogP 4.78, HBA 5, HBD 2, PSA 101.57, QED 0.39
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc(Br)cc1)Nc1ccc2c(=O)n3c(nc2c1)CCC3
InChIKey: XXHRMGWALAVFNP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate pre-incubated for 30 mins followed by substrate addition and measured after 5 mins by DTNB reagent based Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 477.34, ALogP 2.02, HBA 6, HBD 2, PSA 110.16, QED 0.58
Compound (SMILES): COc1cc2nccc(N[C@H](C)c3cccc(C(F)F)c3F)c2cc1O[C@H]1CCOC1
InChIKey: BUFOCMAFUZPDHU-KGLIPLIRSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of SOS1/KRAS G12C mutant (unknown origin) protein-protein interaction incubated for 2 hrs by HTRF analysis
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 432.44, ALogP 5.66, HBA 5, HBD 1, PSA 52.61, QED 0.52
Compound (SMILES): CCOC(=O)CN1CCc2nc(C(=O)Nc3cccc(-c4cccc(OC(C)C)c4F)c3Cl)ccc2C1
InChIKey: FUSOKXSEUNUBPV-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PD-L1 interaction by HTRF analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 526.01, ALogP 5.5, HBA 6, HBD 1, PSA 80.76, QED 0.39
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc(Nc3ccc4c(-c5cn[nH]c5)n[nH]c4c3)c2)n(-c2ccc(Br)cc2)n1
InChIKey: MNEYXAMOLUXCLW-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using TK peptide as substrate incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 610.52, ALogP 7.59, HBA 6, HBD 5, PSA 128.34, QED 0.13
Compound (SMILES): CNC(=O)c1ccc(-c2cn(Cc3cc(Cl)ccc3OC)nn2)cc1
InChIKey: TWFDAUDEODDNIJ-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in LPS treated mouse J774.A1 cells assessed as inhibition of ATP-stimulated IL-1beta secretion pre-incubated for 30 mins followed by ATP addition measured after 30 mins by ELISA
Measurement: IC50 = 4210 nM (pChEMBL 5.380000114440918)
Descriptors: MW 356.81, ALogP 3.02, HBA 5, HBD 1, PSA 69.04, QED 0.76
Compound (SMILES): Cc1cccc2c1S(=O)(=O)NCC2C
InChIKey: AEXJCGSRHUNKMY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 211.29, ALogP 1.39, HBA 2, HBD 1, PSA 46.17, QED 0.7
Compound (SMILES): COc1ccc2c(OC)cc(C(=O)Nc3cc(B(O)O)cc(C(=O)N[C@@H]4CCCOC4)c3)nc2c1
InChIKey: MRPGRZWGDIQVPS-MRXNPFEDSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of full-length PDE3B (M1 to E1112 residues) (unknown origin) using FAM-cAMP as substrate incubated for 120 mins by TR-FRET IMAP assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 479.3
Compound (SMILES): FC(F)(F)c1cc(-c2cncn2-c2cnccc2-c2ccccc2Cl)cc(C(F)(F)F)c1
InChIKey: CSPXFKWPGOKMHF-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 by TR-FRET analysis
Measurement: EC50 < 10 nM (pChEMBL 8)
Descriptors: MW 467.8, ALogP 7.29, HBA 3, HBD 0, PSA 30.71, QED 0.3
Compound (SMILES): C[C@@H](Nc1nc2c(cnn2C(C)(C)C)c(=O)n1Cc1cccc(F)c1)c1ccc(Cl)cc1
InChIKey: VHSHDZCBIYPEDV-OAHLLOKOSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of PDE1C (unknown origin) expressed in Escherichia coli BL21 using [3H]cGMP as substrate incubated for 15 mins by liquid scintillation method
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 453.95, ALogP 5.36, HBA 6, HBD 1, PSA 64.74, QED 0.44
Compound (SMILES): Cc1c(CC(=O)O)c(=O)oc2c(Br)c(OCc3cccc(I)c3)ccc12
InChIKey: HJEHHMWXOHJYGN-UHFFFAOYSA-N
Target: Chloride anion exchanger (SINGLE PROTEIN), Homo sapiens
UniProt: P40879
Assay: Inhibition of DRA (unknown origin) expressed in FRT cells coexpressing iodide-sensitive YFP assessed as reduction in iodine flux measured after 10 mins by fluorescence based assay
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 529.12, ALogP 4.67, HBA 4, HBD 1, PSA 76.74, QED 0.38
Compound (SMILES): CC(=O)C1=C(C)NC(=S)NC1c1ccc(S(N)(=O)=O)cc1
InChIKey: FCQWLTTZOKKYDM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 91.4 nM (pChEMBL 7.039999961853027)
Descriptors: MW 325.42, ALogP 0.72, HBA 4, HBD 3, PSA 101.29, QED 0.71
Compound (SMILES): Cl.Cn1nc(COCc2cccc(F)c2)c2c1CCN(Cc1ccc(COc3ccc(CCC(=O)O)cc3)cc1)C2
InChIKey: TWRUNRHNEIHMGC-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 stably expressed in CHO cells assessed as intracellular calcium flux by FLIPR assay
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 543.64, ALogP 5.43, HBA 6, HBD 1, PSA 76.82, QED 0.26
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)N(CC1CNC1)CCCCCOc1ccc(F)cc1CN3
InChIKey: VZFBQYLBXHALTI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of full length N-terminal GST-tagged human CDK2 (1 to 298 residues)/cyclin E1 (1 to 410 residues) expressed in Sf21 cells using histone H1 as substrate preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo reagent based microplate reader assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 453.57, ALogP 3.59, HBA 8, HBD 2, PSA 79.61, QED 0.63
Compound (SMILES): Cc1cc2c(-c3ccc(NC(=O)[C@H](N)CC(C)C)cc3C)ccnc2[nH]1
InChIKey: XWFLCCUCTRIHOJ-LJQANCHMSA-N
Target: Citron Rho-interacting kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14578
Assay: Inhibition of human recombinant CITK kinase domain assessed as phosphorylation of substrate ULight-ARTKQTARKSTGGKAPRICQLAGC measured after 30 mins by LANCE TR-FRET assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 350.47, ALogP 4.16, HBA 3, HBD 3, PSA 83.8, QED 0.65
Compound (SMILES): Cc1ccc(NC(=O)C2(c3ccccc3C(C)C)CN(C(=O)CC(=O)NS(C)(=O)=O)C2)c(OC(F)F)n1
InChIKey: LOLVKZMIWBYCMF-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at LPAR1 in Tango EDG2-bla U2OS human cells assessed as LPA-induced beta-arrestin-2 recruitment pretreated with compound for 30 mins followed by LPA-induction and measured after 16 hrs by FRET assay
Measurement: IC50 = 28.5 nM (pChEMBL 7.539999961853027)
Descriptors: MW 538.57, ALogP 2.3, HBA 7, HBD 2, PSA 134.77, QED 0.47
Compound (SMILES): Cc1[nH]c(C(=O)/N=c2\sc3cc(NC(=O)C(=O)O)ccc3n2Cc2ccccc2)c(Cl)c1Cl
InChIKey: RLIDZVBFXZCVEH-QYQHSDTDSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase supercoiling using relaxed pNO1 as substrate measured after 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 503.37, ALogP 4.46, HBA 5, HBD 3, PSA 116.55, QED 0.36
Compound (SMILES): COc1c[nH]c(=O)c(-c2cccc([C@]3(c4nncn4C)C[C@@H](C)C3)c2)c1
InChIKey: IKZNRYFCXKGBFT-NXHRWCDGSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of biotinylated recombinant Cbl-b (36 to 427 residues)(unknown origin) expressed in Escherichia coli BL21(DE3) Tuner cells using a FAM-labeled probe by TR-FRET assay
Measurement: IC50 = 2680 nM (pChEMBL 5.570000171661377)
Descriptors: MW 350.42, ALogP 2.9, HBA 5, HBD 1, PSA 72.8, QED 0.79
Compound (SMILES): Cc1ccc(NC(=O)C[C@H](OCC(=O)O)c2noc([C@H]3C[C@@H](CC(C)C)C3)c2C2CC2)c(C)c1
InChIKey: GMVFBSDSBHXWFN-DWLFOUALSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of GAL4 DNA-binding domain fused RORgamma (unknown origin) transfected in CHO-K1 cells incubated for 2 days by luciferase assay
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 468.59, ALogP 5.88, HBA 5, HBD 2, PSA 101.66, QED 0.43
Compound (SMILES): COC(=O)[C@@H](NC(=O)c1cn(CCCCCF)c2ccccc12)C(C)C
InChIKey: JFXASAFVUQVGEW-SFHVURJKSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at HA-tagged human CB1 receptor stably transfected in AtT20 cells incubated for 60 mins by FLIPR membrane potential assay
Measurement: EC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 362.45, ALogP 3.71, HBA 4, HBD 1, PSA 60.33, QED 0.55
Compound (SMILES): C=CC(=O)Nc1ccccc1-c1ccc(NS(=O)(=O)Cc2ccc([N+](=O)[O-])cc2)cc1C
InChIKey: BRWWYLKEQDYILU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of Gal4-fused RORgamma LBD (unknown origin) expressed in HEK293T cells incubated for 48 hrs by luciferase based assay
Measurement: IC50 = 6610 nM (pChEMBL 5.179999828338623)
Descriptors: MW 451.5, ALogP 4.64, HBA 5, HBD 2, PSA 118.41, QED 0.29
Compound (SMILES): NCc1cccc(NCc2cc(O)cc(-c3ccc(C(=O)O)c(O)c3)c2)c1
InChIKey: FAURRNOQIFNYNQ-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Binding affinity to his-tagged NDM-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells assessed as substrate hydrolysis by measuring inhibition constant using imipenem as substrate in presence of 10 uM of Zinc by Michaelis-menten equation based analysis
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 364.4, ALogP 3.53, HBA 5, HBD 5, PSA 115.81, QED 0.46
Compound (SMILES): Cc1cc(C(F)(F)F)c(C#N)c(N2C[C@@H](CO)[C@H]2C(=O)N2CCCc3c2ccc(F)c3Cl)n1
InChIKey: IQUOYDUFPOAFBM-BUXKBTBVSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of DNA polymerase theta (unknown origin) using 5-TAMRA-CCTTCCTCCCGTGTCTTGTACCTTCCCGTCAGGAGGAAGG-BHQ-3' as substrate incubated for 60 mins by fluorescence analysis
Measurement: IC50 = 36.8 nM (pChEMBL 7.429999828338623)
Descriptors: MW 482.87, ALogP 3.85, HBA 5, HBD 1, PSA 80.46, QED 0.67
Compound (SMILES): COc1ccc(OC)c(-n2c(CBr)nc3c(sc(=S)n3-c3ccc(F)cc3)c2=O)c1
InChIKey: ATZQUCHHVGWTPT-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of N-terminal His-tagged LZ-fused MALT1 (340 to 789 residues)(unknown origin) expressed in Escherichia coli using Ac-LVSR-AMC as substrate by fluorescence based assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 508.39, ALogP 5.02, HBA 8, HBD 0, PSA 58.28, QED 0.28
Compound (SMILES): O=C(Nc1ccccc1F)c1ccc2c(c1)OCCO2
InChIKey: CFWWHIKKATUPSB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A incubated for 15 mins by Amplex Red reagent and horseradish peroxidase based fluorescence microplate reader analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 273.26, ALogP 2.85, HBA 3, HBD 1, PSA 47.56, QED 0.91
Compound (SMILES): O=C1[C@H](c2cccc(F)c2)[C@@H](c2ccc3c(c2)OCO3)N1C1CCN(C(=O)n2nnc3ccccc32)CC1
InChIKey: ZYBYLXKHKPMAIL-CLJLJLNGSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL (1 to 303 residues) expressed in human HeLa cells using 2-arachidonoylglycerol as substrate preincubated with compound for 20 mins followed by substrate addition and measured after 20 mins by scintillation counting analysis
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 513.53, ALogP 4.1, HBA 7, HBD 0, PSA 89.79, QED 0.38
Compound (SMILES): O=C(O)c1ccc(-n2cc(C(=O)c3c(Cl)cccc3Cl)c3ccccc32)s1
InChIKey: GIVJRGHKJJXCHB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Allosteric inhibition of N-terminal his6-tagged human recombinant RORgamma LBD (261 to 518 residues) expressed in Sf9 insect cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 416.29, ALogP 5.93, HBA 4, HBD 1, PSA 59.3, QED 0.42
Compound (SMILES): CP(C)(=O)c1cccc2c(-c3nc(NCC4(F)CCNCC4)nc4ccsc34)c[nH]c12
InChIKey: PSSXVHVJRWQMQR-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of human His-tagged CDK7/cyclin H/MNAT1 expressed in baculovirus infected insect cells preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 86.7 nM (pChEMBL 7.059999942779541)
Descriptors: MW 457.52, ALogP 4.59, HBA 6, HBD 3, PSA 82.7, QED 0.38
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(C(=O)CC)n3)nc3c(C)c(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)O
InChIKey: RJNVTFUJRGPZQM-VUBYNLGZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease by FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 775.92, ALogP 5.85, HBA 11, HBD 3, PSA 186.35, QED 0.14
Compound (SMILES): [N-]=[N+]=N[C@]1(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@@H](c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O
InChIKey: WNCLPICNMSOBPE-FTYOSLGDSA-N
Target: DNA-directed RNA polymerase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O00411
Assay: Inhibition of recombinant human POLRMT by Phosphor imaging analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 547.21, ALogP -0.55, HBA 14, HBD 7, PSA 314.48, QED 0.09
Compound (SMILES): CCN(CC)c1nc2oc(C)c(C(=O)NNC(=O)c3cc4ccccc4oc3=O)c2c(=O)n1-c1ccccc1
InChIKey: KQFDKOGASODFTE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR using TMB as substrate preincubated with compound for 1 hr followed by substrate addition and measured after 30 mins by ELISA analysis
Measurement: IC50 = 3010 nM (pChEMBL 5.519999980926514)
Descriptors: MW 527.54, ALogP 3.31, HBA 9, HBD 2, PSA 139.68, QED 0.25
Compound (SMILES): Nc1nc(N)c(C(C[N+](=O)[O-])c2csc3ccccc23)c(N)n1
InChIKey: IXRGNGUAMQRCES-UHFFFAOYSA-N
Target: Pteridine reductase 1 (SINGLE PROTEIN), Leishmania major
UniProt: Q01782
Assay: Inhibition of N-terminal his 6 tagged recombinant Leishmania major PTR1 expressed in Escherichia coli BL21 (DE3) cells preincubated for 10 mins followed by NADPH addition and measured after 10 to 50 mins by multilabel plate reader method
Measurement: IC50 = 47400 nM (pChEMBL 4.320000171661377)
Descriptors: MW 330.37, ALogP 1.85, HBA 8, HBD 3, PSA 146.98, QED 0.49
Compound (SMILES): C[C@@H](c1cccc(OC(=O)NCCCCNc2c3c(nc4ccccc24)CCCC3)c1)N(C)C
InChIKey: GZEIOWXWYOGVNU-FQEVSTJZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE incubated for 10 mins
Measurement: IC50 = 292.22 nM (pChEMBL 6.53000020980835)
Descriptors: MW 460.62, ALogP 5.72, HBA 5, HBD 2, PSA 66.49, QED 0.4
Compound (SMILES): COc1ccccc1S(=O)(=O)Nc1cc2c(cc1-c1cnn(Cc3ccccc3)c1)NC(=O)C2=C(C)C
InChIKey: UDICLWMUTIQMIP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 514.61, ALogP 5.15, HBA 6, HBD 2, PSA 102.32, QED 0.33
Compound (SMILES): Cc1nn(C(C)c2nn(-c3cccnc3)c3cc(Cl)ccc23)c2ncnc(N)c12
InChIKey: ICFOOSWVNDGDND-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:PS as substrate measured after 1 hrs in presence of by ADP-Glo Kinase assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 404.87, ALogP 3.71, HBA 8, HBD 1, PSA 100.33, QED 0.49
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)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](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)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](CCC(=O)O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)CC)[C@@H](C)CC
InChIKey: WSGCYVILHQQLQU-AQLQZURXSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1 receptor expressed in HEK293 cells assessed as cAMP level measured after 60 mins by HTRF based assay
Measurement: EC50 = 0.022 nM (pChEMBL 10.65999984741211)
Descriptors: MW 4837.56
Compound (SMILES): CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCC(CCN3Cc4cc5c(cc4C3)C(=O)N(C3CCC(=O)NC3=O)C5=O)CC2)C1
InChIKey: UXNPHJKPDROTTJ-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Binding affinity to CBP (unknown origin) by fluorescence Polarization assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 833.94, ALogP 5.75, HBA 11, HBD 1, PSA 145.98, QED 0.22
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1cccc(Nc2ccc3c(-c4cn[nH]c4)n[nH]c3c2)c1
InChIKey: DKNGGVLRPFEZHF-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using TK peptide as substrate incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 443.9, ALogP 5.99, HBA 4, HBD 5, PSA 110.52, QED 0.23
Compound (SMILES): CNCCN(C)Cc1ccccc1OCc1cccc(-c2nccs2)c1.Cl.Cl
InChIKey: FTAHXYVQPUJKJM-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of CARM1 (unknown origin) preincubated for 15 mins followed by substrate addition and measured after 60 mins by AlphaLISA assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 367.52, ALogP 4.04, HBA 5, HBD 1, PSA 37.39, QED 0.62
Compound (SMILES): CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2[C@H]2CC[C@@H](CN3Cc4cc5c(cc4C3)C(=O)N(C3CCC(=O)NC3=O)C5=O)CC2)C1
InChIKey: NORRDWRSNUOCBV-SHXPYSBDSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Binding affinity to CBP (unknown origin) by fluorescence Polarization assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 819.91, ALogP 5.36, HBA 11, HBD 1, PSA 145.98, QED 0.24
Compound (SMILES): Cc1ccc(N2CCN(CCCC3OC(=O)c4cc(NS(C)(=O)=O)ccc43)CC2)cc1
InChIKey: MOWJVGADNDQSRQ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]ifenprodil from rat GluN2B assessed as inhibition constant measured after 120 mins by competitive binding assay
Measurement: Ki = 12.36 nM (pChEMBL 7.909999847412109)
Descriptors: MW 443.57, ALogP 3.18, HBA 6, HBD 1, PSA 78.95, QED 0.66
Compound (SMILES): CN(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(Cl)nc(OCCC(=O)O)n1
InChIKey: DIHFKZAUQVJQGK-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Partial agonist activity at recombinant human RXR alpha LBD (223 to 462 residues) expressed in Escherichia coli Rosetta incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 443.73, ALogP 4.79, HBA 5, HBD 1, PSA 75.55, QED 0.51
Compound (SMILES): Cc1cc(C(=O)Nc2cc(NC(=O)c3cc(NC4CCN(C)CC4)cc(C(F)(F)F)c3)ccc2C)no1
InChIKey: JPEPOUPGULEOHL-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human CSF1R using pEY as substrate incubated for 40 mins in presence of [gamma33P]-ATP by scintillation counting
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 515.54, ALogP 5.32, HBA 6, HBD 3, PSA 99.5, QED 0.41
Compound (SMILES): O=C(NC[C@H](O)CO)c1cc(-c2cnc3[nH]c(-c4ccc(F)cc4)cc3c2)cs1
InChIKey: NRNVXBNVBKRLOB-KRWDZBQOSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Binding affinity to GST tagged ULK1 kinase domain (1 to 283 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 cells incubated for 1 hr by fluorescence based lanthascreen assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 411.46, ALogP 3.18, HBA 5, HBD 4, PSA 98.24, QED 0.39