lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCC(=O)Nc1nc(C)c(-c2ccc(Cl)c(S(=O)(=O)NCCNC(=O)OC(C)(C)C)c2)s1
InChIKey: ZKYDJDLBRRYCCM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of PI4KIII-beta (unknown origin)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 531.1, ALogP 4.7, HBA 7, HBD 3, PSA 126.49, QED 0.38
Compound (SMILES): COc1cc(Nc2ncc3c(n2)CCCC3=O)cc(OC)c1OC
InChIKey: HAQRBKKQJDSFIT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells assessed as inhibition constant using kynuramine as substrate preincubated with compound for 2 mins followed by substrate addition
Measurement: Ki = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 329.36, ALogP 2.77, HBA 7, HBD 1, PSA 82.57, QED 0.9
Compound (SMILES): Cc1oc(-c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1nc(CN2CCN(C)CC2)ns1
InChIKey: GSPXAUDFLHVRBP-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at Androgen receptor in human LNCaP cells transfected with ARR2PB-eGFP incubated for 3 days by synergy H1 microplate reader analysis
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 465.5, ALogP 4.13, HBA 7, HBD 1, PSA 74.5, QED 0.61
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)CCc1c(C(=O)NCCCCCCC(=O)NO)nn(Cc3ccc(F)cc3)c1-2
InChIKey: YQZIBIFRLHYECT-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 using Boc-Lys (Ac)-AMC as fluorogenic substrate preincubated with compound for 15 mins followed by substrate addition and measured after 1 hrs by fluorescence based multimode microplate reader analysis
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 559.64, ALogP 5.29, HBA 7, HBD 3, PSA 122.28, QED 0.13
Compound (SMILES): C=CS(=O)(=O)N[C@@H]1CCCN(c2nc(N)nc(Nc3ccc(Oc4ccc(F)cc4)c(C)c3)n2)C1
InChIKey: AKIBTMVKIKPICQ-GOSISDBHSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of recombinant human BMX in the presence of ATP at Km concentration by caliper mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 499.57, ALogP 3.47, HBA 9, HBD 3, PSA 135.36, QED 0.43
Compound (SMILES): Cc1ccc(-c2cc3c(NCCN4CCN(C(=O)[C@@H]5[C@@H]6CNC[C@@H]65)CC4)ccnc3[nH]2)c(-c2ccccc2)c1
InChIKey: SDQPAVUCTDPGHL-OPDAJFBNSA-N
Target: COP9 signalosome complex subunit 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92905
Assay: Inhibition of CSN5 (2 to 257 residues) (unknown origin) expressed in transetta cells preincubated for 20 mins followed by probe addition and measured after 1 hr by fluorescence polarization analysis
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 520.68, ALogP 4.23, HBA 5, HBD 3, PSA 76.29, QED 0.34
Compound (SMILES): CS(=O)(=O)Nc1cc(Br)cc(NC(=O)c2cc(-c3ccccn3)cs2)c1
InChIKey: CRZCPLLHCKLNCT-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase A (SINGLE PROTEIN), Homo sapiens
UniProt: Q08211
Assay: Inhibition of human DHX9 using double-stranded RNA and ATP as substrate pre-incubated for 15 mins followed by substrate addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 452.36, ALogP 4.2, HBA 5, HBD 2, PSA 88.16, QED 0.61
Compound (SMILES): O=C1[C@H](CC2CCCCC2)N2C(=O)CCN(C(=O)NCCCC(F)(F)F)[C@H]2CN1Cc1cccc2ccccc12
InChIKey: HICQPSYZBTWQFE-IZZNHLLZSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Agonist activity at Staphylococcus aureus ClpP extracted from Escherichia coli BL21 (DE3) cells using alpha-casein as substrate assessed as substrate hydrolysis preincubated for 15 mins followed by substrate addition and measured after 2 hrs by SDS-PAGE analysis
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 558.65, ALogP 5.43, HBA 3, HBD 1, PSA 72.96, QED 0.46
Compound (SMILES): CS(=O)(=O)Nc1cccc(CCN(CCc2ccccc2)CC2CCC2)c1
InChIKey: AMANEURBVWXYRE-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR stably expressed in CHO-K1 cell membranes assessed as increase in [35S]GTPgammaS binding
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 386.56, ALogP 3.95, HBA 3, HBD 1, PSA 49.41, QED 0.67
Compound (SMILES): Cn1ccc(-c2cnc(N)c(C(=O)N[C@H]3CCC[C@@H]3OCc3ccc(-c4ccc(C(C)(C)N5CCN(CCO)CC5)cc4)cc3)c2)cc1=O
InChIKey: NKEIEWGQERELOS-PXLJZGITSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of N-terminal GST-fused recombinant human MerTk cytoplasmic domain (528 to end residues) expressed in baculovirus expression system using biotin-labeled TK and ATP as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 664.85, ALogP 4.41, HBA 9, HBD 3, PSA 125.95, QED 0.22
Compound (SMILES): Cn1cc(Nc2ncc(C3CN(c4nc5ccc(OCCC(C)(C)O)cc5o4)C3)nc2C(N)=O)cn1
InChIKey: MALAUNPIQXEERD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of N-terminal GST-fused recombinant human MER (528 to 999 residues) extracted from baculovirus expression system preincubated for 30 mins followed by substrate/ATP addition measured after 60 mins by HTRF analysis
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 492.54, ALogP 2.34, HBA 11, HBD 3, PSA 157.45, QED 0.32
Compound (SMILES): O=C(O)CCCC(=O)N1N=C(c2ccc[nH]2)CC1c1cnc2ccccc2c1
InChIKey: NAZQMCWPDDHWRU-UHFFFAOYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Antagonist activity at human P2Y6R expressed in CHO cells assessed as inhibition of UDP sodium salt-induced Ca2+ level by FLIPR calcium 6 assay
Measurement: IC50 = 199.6 nM (pChEMBL 6.699999809265137)
Descriptors: MW 376.42, ALogP 3.5, HBA 4, HBD 2, PSA 98.65, QED 0.69
Compound (SMILES): Cc1ccc(-c2nnc(N[C@@H]3CCCN(C)C3)n3nccc23)c(O)c1
InChIKey: PMVIKBFSYODWBU-CYBMUJFWSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in LPS-induced human PBMC cells assessed as inhibition of IL-1beta secretion pretreated with compound for 30 mins followed by LPS stimulation and measured after 6 hrs by MSD assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 338.42, ALogP 2.31, HBA 7, HBD 2, PSA 78.58, QED 0.76
Compound (SMILES): C[C@@H]1C(=O)N(C[C@H](Cc2ccccc2)N(Cc2ccccc2)Cc2ccccc2)[C@]1(Cc1ccccc1)C(=O)OCc1ccccc1
InChIKey: GYWBPMSDZREHBY-RZMMPICASA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at TRPM8 (unknown origin)
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 622.81, ALogP 7.5, HBA 4, HBD 0, PSA 49.85, QED 0.1
Compound (SMILES): O=c1cc(C(F)(F)F)c2ccc(NCc3ccc(F)cc3)cc2o1
InChIKey: RYJCUEFFYKHLPK-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at DHT-induced Androgen receptor in human LNCaP cells transfected with ARR2PB-eGFP incubated for 3 days
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 337.27, ALogP 4.56, HBA 3, HBD 1, PSA 42.24, QED 0.56
Compound (SMILES): Cn1ncc(CC(=O)N(C(C(=O)NC23CC(C)(C2)C3)c2cccc(F)c2)C2(C)CCC2)c1-c1ccccc1
InChIKey: IKTVOFSWPPTDHQ-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2 receptor expressed in HEK293 cells assessed as IP-1 accumulation incubated for 5.5 hrs by HTRF IP-one Gq detection assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 514.65, ALogP 5.34, HBA 4, HBD 1, PSA 67.23, QED 0.44
Compound (SMILES): CC(C)CNC(=O)NCCNC(=O)Cc1ccc2c(c1)OCO2
InChIKey: LUNPOQLHNCMDMI-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of C57BL/6J mouse brain sEH using 14,15-EET as substrate preincubated for 15 mins followed by substrate addition by HPLC-MS analysis
Measurement: IC50 = 4307 nM (pChEMBL 5.369999885559082)
Descriptors: MW 321.38, ALogP 1.03, HBA 4, HBD 3, PSA 88.69, QED 0.65
Compound (SMILES): O[C@H]1CC[C@H](Nc2nc(Nc3cccc(C(F)(F)F)c3)ncc2C2CCN(Cc3ccc(F)cc3)CC2)CC1
InChIKey: CHHXCAYSBZWPBV-ALOJWSFFSA-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 MCE assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 543.61, ALogP 6.47, HBA 6, HBD 3, PSA 73.31, QED 0.3
Compound (SMILES): O[C@H]1CC[C@@H](N[C@H]2CCC[C@H]2c2ccc(Cl)c(Cl)c2)CC1
InChIKey: HXDMWUWMEMYULD-LOUJCGABSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET (unknown origin) expressed in Jump In T-REx HEK293 cells assessed as decrease in norepinephrine-induced cellular response preincubated for 1 hr followed by norepinephrine stimulation measured for 30 mins by TRACT assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 328.28, ALogP 4.52, HBA 2, HBD 2, PSA 32.26, QED 0.85
Compound (SMILES): Cc1nc(C(=O)N2CCOCC2)c(C(=O)Nc2ccc(Cl)c(Cl)c2)[nH]1
InChIKey: ZZYFLJPZIPMJSW-UHFFFAOYSA-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-KTSAVLQSGFRKM{Glu(Edans)} as substrate preincubated for 10 mins followed by substrate addition and measured at 60 secs interval for 30 mins by fluorogenic assay
Measurement: IC50 = 22860 nM (pChEMBL 4.639999866485596)
Descriptors: MW 383.24, ALogP 2.75, HBA 4, HBD 2, PSA 87.32, QED 0.85
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc(C(=O)O)ccc2Br)cc1Cl
InChIKey: GQBBOAQKCTTZRZ-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of human PDHK1 using myelin basic protein as substrate pre-incubated for 20 min followed by addition of [gamma-33P]-ATP measured after 2 hrs by Radiometric Hotspot kinase assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 420.67, ALogP 3.61, HBA 4, HBD 2, PSA 92.7, QED 0.77
Compound (SMILES): COc1cc(-c2cn(Cc3ccc(N4CCC[C@@H](NC(=O)C5CCC5)C4)nn3)nn2)c2cn[nH]c2c1
InChIKey: CECILEJUIDOESB-QGZVFWFLSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Displacement of [3H]-SAM from METTL3/METTL14 (unknown origin) using 5'biotinylated-UACACUCGAUCUGGACUAAAGGUGCUC-3' RNA as substrate preincubated for 10 mins followed by substrate/[3H]-SAM addition measured after 90 mins by SPA
Measurement: IC50 = 2498 nM (pChEMBL 5.599999904632568)
Descriptors: MW 487.57, ALogP 2.55, HBA 9, HBD 2, PSA 126.74, QED 0.41
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(CCCCCCCC(=O)NO)c4)c3)cc2)no1
InChIKey: PVVOHMUKMHUBPH-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed substrate addition and measured after 1 hr by caliper EZ reader II analysis
Measurement: IC50 = 27.5 nM (pChEMBL 7.559999942779541)
Descriptors: MW 575.67, ALogP 6.51, HBA 9, HBD 4, PSA 156.43, QED 0.08
Compound (SMILES): O=C(NO)c1cccc2[nH]c(C#Cc3ccccc3)cc12
InChIKey: BUXYPRRXXJARLJ-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of full length human recombinant HDAC11 (1 to 347 end residues) expressed in Sf9 cells using AcetylETDKmyr-AMC as substrate preincubated with enzyme for 1 hr followed by substrate addition and measured after 30 mins by fluorescence analysis
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 276.3, ALogP 2.69, HBA 2, HBD 3, PSA 65.12, QED 0.36
Compound (SMILES): Cn1cnc(CCN(CCc2ccc3nc[nH]c3c2)CC2CCC2)c1
InChIKey: QALWSYBPYYXNFE-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR stably expressed in CHO-K1 cell membranes assessed as increase in [35S]GTPgammaS binding
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 337.47, ALogP 3.18, HBA 4, HBD 1, PSA 49.74, QED 0.69
Compound (SMILES): CC(C)CNC1c2ccccc2C=Cc2ccccc21.Cl
InChIKey: HPEDQKJCUZRXMG-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Antagonist activity at human GluN1/GluN2A receptor expressed in HEK293 cells assessed as inhibition of L-glutamate induced response at -60 mV membrane potential by patch clamp electrophysiology analysis
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 263.38, ALogP 4.51, HBA 1, HBD 1, PSA 12.03, QED 0.86
Compound (SMILES): Cc1oc(-c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1nc(CN2CCCC2)ns1
InChIKey: GVIDFTGZTIVBIE-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at Androgen receptor in human LNCaP cells transfected with ARR2PB-eGFP incubated for 3 days by synergy H1 microplate reader analysis
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 436.46, ALogP 4.97, HBA 6, HBD 1, PSA 71.26, QED 0.61
Compound (SMILES): CC(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1noc(C(C)(C)C)n1)C2(C)C
InChIKey: ONZUSIYKRBMYMF-QQCJEOGWSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 MPro assessed as inhibition constant in presence of TCEP by FRET-based substrate cleavage assay
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 612.65, ALogP 1.75, HBA 8, HBD 3, PSA 163.6, QED 0.36
Compound (SMILES): COc1cc(-c2cccc(OCC(=O)Nc3ccc4nc(C)cc(N)c4c3)c2)cc(OC)c1OC
InChIKey: HRVSFCPPMHOUGZ-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NVM4
Assay: Inhibition of N-terminal FLAG-tagged recombinant human PRMT7 extracted from baculovirus infected Sf9 cells using Histone H4 (1 to 21) peptide as substrate preincubated for 15 mins followed by [3H]-SAM and substrate addition and measured after 180 mins by microplate counter analysis
Measurement: IC50 = 7490 nM (pChEMBL 5.130000114440918)
Descriptors: MW 473.53, ALogP 4.84, HBA 7, HBD 2, PSA 104.93, QED 0.38
Compound (SMILES): Oc1c(F)ccc2[nH]cc(CCNC3CC3)c12
InChIKey: SKFHANGINXIKJM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at 5-HT2A receptor (unknown origin) stably transfected in HEK293 cells assessed as increase in calcium flux measured after 50 mins by Fluo-4 DirectTM dye based FLIPR assay
Measurement: EC50 = 7.367 nM (pChEMBL 8.130000114440918)
Descriptors: MW 234.27, ALogP 2.31, HBA 2, HBD 3, PSA 48.05, QED 0.76
Compound (SMILES): COc1cc2c(Cl)ccc(COc3cccc(-c4ccc(Cc5nc6ccc(C(=O)O)cc6n5C[C@@H]5CCO5)c(F)c4)n3)c2o1
InChIKey: KHUAOPDSEXLPMJ-QHCPKHFHSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells coexpressing CRE LUC incubated for 5 hrs by luciferase based microplate reader analysis
Measurement: EC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 628.06, ALogP 7.3, HBA 8, HBD 1, PSA 108.84, QED 0.17
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2nc(-c3ccc(F)cc3)cs2)cc1
InChIKey: SSYHIKZQNQIBHN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: IC50 = 191.4 nM (pChEMBL 6.71999979019165)
Descriptors: MW 392.44, ALogP 3.24, HBA 5, HBD 3, PSA 114.18, QED 0.63
Compound (SMILES): CCCc1cc(=O)[nH]c(SCC(=O)c2ccc(NC(C)=O)c(CC)c2)n1
InChIKey: USEHVTMFFOSIPN-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of His-tagged recombinant ARK1C1 (unknown origin) expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as decrease in NADPH generation using S-tetralol as substrate incubated for 10 mins in presence of NADP+ by fluorescence based analysis
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 373.48, ALogP 3.22, HBA 5, HBD 2, PSA 91.92, QED 0.42
Compound (SMILES): COc1ncc(-c2ccc3ncnc(N[C@H]4CCN(C(=O)C5CCOCC5)C4)c3c2)cc1C(=O)Oc1ccc(C(F)(F)F)cc1
InChIKey: DYXGPTIHGMJZIE-QHCPKHFHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta (unknown origin) using PIP2:3PS as substrate preincubated for 20 mins followed by ATP addition and measured after 1 hrs by ADP-Glo reagent based assay
Measurement: IC50 = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 621.62, ALogP 5.38, HBA 9, HBD 1, PSA 115.77, QED 0.21
Compound (SMILES): Cc1cc2c(cc1-c1cc(/C=C/C(=O)O)cnc1C)C(C)(C)CCC2(C)C
InChIKey: BORZCQBFEPCBAS-BQYQJAHWSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXRalpha transfected in HCT-116 cells co-transfected with pFR-Luc measured after 24 hrs by renilla based dual-luciferase report assay
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 363.5, ALogP 5.81, HBA 2, HBD 1, PSA 50.19, QED 0.7
Compound (SMILES): Cc1csc(NC(=O)c2cc(O[C@@H]3CCOC3)c3ccn(C)c3n2)n1
InChIKey: LITISNAVSCWKHI-LLVKDONJSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 expressed in HEK293-A assessed as inhibition of glutamate induced-calcium mobilization preincubated with compound for 140 secs followed by treated with glutamate EC20 for 125 sec and treated with glutamate EC80 for 90 sec by Fluo-4 AM dye based fluorescence assay relative to glutamate
Measurement: IC50 = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 358.42, ALogP 2.76, HBA 7, HBD 1, PSA 78.27, QED 0.78
Compound (SMILES): CCc1ccc2c(c1)CCC(CO)N2S(=O)(=O)c1ccc(OCC2CCOCC2)c(CO)c1
InChIKey: LYDIVWJGOCDFMK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6-His-tagged/APC-labeled human RORgammat LBD extracted from Escherichia coli assessed as inhibition of europium-labeled SRC-1 recruitment incubated for 3 hrs by TR-FRET analysis
Measurement: IC50 = 3420 nM (pChEMBL 5.46999979019165)
Descriptors: MW 475.61, ALogP 3.05, HBA 6, HBD 2, PSA 96.3, QED 0.61
Compound (SMILES): c1cc2c3nc(ccc3c1)-n1cnc3ccc(cc31)OCCNC1CCN2CC1
InChIKey: GELMWGJAPVEBAP-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFR-alpha D842V mutant (unknown origin) using Tyr 04 peptide as substrate incubated for 1 hr in presence of ATP by FRET-based Z'-Lyte assay
Measurement: IC50 = 23.8 nM (pChEMBL 7.619999885559082)
Descriptors: MW 385.47, ALogP 3.52, HBA 6, HBD 1, PSA 55.21, QED 0.5
Compound (SMILES): CCn1cc(-n2cc(C(=O)Nc3ccccc3C(=O)O)c3c4ccccc4n(C)c(=O)c32)cn1
InChIKey: IXGVBSDTGPFXRV-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) using LPC 16:0 as substrate assessed as choline release from LPC 16:0 preincubated for 20 mins followed by substrate addition and measured after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 258.5 nM (pChEMBL 6.590000152587891)
Descriptors: MW 455.47, ALogP 3.65, HBA 7, HBD 2, PSA 111.15, QED 0.42
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)c2cnc(-c3ccc4ccccc4c3)[nH]2)cc1
InChIKey: AJPMPQDOOHLTNN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 pre-incubated with compounds for 10 mins measured followed by 60 mins of substrate addition
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 427.51, ALogP 3.8, HBA 4, HBD 4, PSA 98.91, QED 0.25
Compound (SMILES): N[C@H](CNC(=O)c1cccs1)C(=O)O
InChIKey: QLVWYIYVDXDHBY-RXMQYKEDSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Displacement of [3H]-MDL105519 from GluN1 LBD (unknown origin) incubated for 30 mins by SPA
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 214.25, ALogP -0.11, HBA 4, HBD 3, PSA 92.42, QED 0.65
Compound (SMILES): COc1cc2c(=O)n(CCN(C)C)c3c4cc5c(cc4ccc3c2cc1OCCN1CCCCC1)OCO5
InChIKey: HHNHOLCVBQWFKX-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant TDP1 (unknown origin) assessed as substrate cleavage using 5'-Cy5-GATCTAAAAGACTT-pY-3' DNA substrate measured after 15 mins by gel-based assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 517.63, ALogP 4.47, HBA 8, HBD 0, PSA 65.4, QED 0.32
Compound (SMILES): COc1nc(-c2cccc(-c3ccccc3)c2C)ccc1CN1CCN(C(=O)NO)CC1
InChIKey: BNDIZEZCZQNTLX-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 432.52, ALogP 3.95, HBA 5, HBD 2, PSA 77.93, QED 0.47
Compound (SMILES): COc1ccc2c(Nc3ccc(CP(=O)(O)O)cc3)nc(C)nc2n1
InChIKey: FBAKCSYJVJWGTF-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ECD-His-tagged human recombinant ENPP1 using 2',3'-cGAMP as substrate preincubated with enzyme for 15 mins followed by substrate addition and incubated in R1 reaction buffer for 1 hr and treated in R2 reaction buffer for 1 hr measured at pH 7.5 by luminescence based analysis
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 360.31, ALogP 2.76, HBA 6, HBD 3, PSA 117.46, QED 0.59
Compound (SMILES): CC(=O)c1ccccc1NC(=O)NC(=O)CSC(=S)NC1N=C(c2ccccc2)c2ccccc2N(C)C1=O
InChIKey: QMFHODAKROXXEX-UHFFFAOYSA-N
Target: Annexin A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P12429
Assay: Binding affinity to CM5 chip-immobilized C-terminal 6xHis-tagged recombinant human ANXA3 extracted from Escherichia coli BL21 (DE3) assessed as dissociation constant by SPR analysis
Measurement: Kd = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 559.67, ALogP 3.99, HBA 7, HBD 3, PSA 119.97, QED 0.31
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(NC(=O)N3CCOCC3)cc2)ncc1Cl
InChIKey: QTMSSRGJLQCDOB-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) in presence of substrate/ATP incubated for 40 mins by kinase-Glo plus luminescence kinase assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 481.94, ALogP 3.84, HBA 7, HBD 4, PSA 120.51, QED 0.42
Compound (SMILES): Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc3c(cc2n1)OCCN3C(=O)N1CCN(C)CC1
InChIKey: TWLKGIUSRVFVSJ-OAHLLOKOSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of 6His peptide-tagged recombinant human SOS1 (564 to 1049 residues)/N-terminal GST-tagged human recombinant KRAS G12C mutant protein-protein interaction incubated for 1 hrs by HTRF assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 514.55, ALogP 4.75, HBA 6, HBD 1, PSA 73.83, QED 0.54
Compound (SMILES): c1ccc(CSc2nnc(-c3c[nH]c4ccccc34)n2CCCc2c[nH]cn2)cc1
InChIKey: XKHKWXZJTYCOJC-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-Tyr- SRIF-14 from human SST-2A assessed as inhibition constant incubated for 90 mins by gamma counter based competitive radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 414.54, ALogP 5.07, HBA 5, HBD 2, PSA 75.18, QED 0.35
Compound (SMILES): COc1nc([C@H]2C[C@@H]2c2cccc(-c3ccc4c(c3)OCCO4)c2C)ccc1CNC(C)(C)C(=O)O
InChIKey: RLQQWUAMCSUYBN-PKTZIBPZSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) by HTRF assay
Measurement: IC50 = 4650 nM (pChEMBL 5.329999923706055)
Descriptors: MW 488.58, ALogP 5.06, HBA 6, HBD 2, PSA 89.91, QED 0.46
Compound (SMILES): Cc1sc2ncn(CC(=O)N3CCC(F)(F)C3)c(=O)c2c1-c1cccc(Br)c1
InChIKey: REMDRJNMMHJCTM-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Positive allosteric modulation of recombinant rat GluN2B receptor expressed in Xenopus oocytes assessed as glutamate/glycine-induced potentiation of current by 2EVC method
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 468.32, ALogP 4.06, HBA 5, HBD 0, PSA 55.2, QED 0.58
Compound (SMILES): CCNc1nc(N[C@H](C)C(F)(F)F)nc(C2=CC(O)CCC2)n1
InChIKey: HVOADFVVFJDXPY-HNHGDDPOSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) using alpha-ketoglutarate as substrate preincubated with compound for 16 hrs followed by substrate addition and measured after 1 hr in presence of NADPH by fluorescence based analysis
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 331.34, ALogP 2.59, HBA 6, HBD 3, PSA 82.96, QED 0.77
Compound (SMILES): COc1ccccc1Cc1ccc(CO[C@H]2C=C[C@@]34CCN(C)Cc5ccc(OC)c(c53)O[C@H]4C2)nc1
InChIKey: YQWGVRQOBGYNKV-HOMRVSDPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes AChE measured after 10 mins by Ellman's method
Measurement: IC50 = 3198 nM (pChEMBL 5.5)
Descriptors: MW 498.62, ALogP 5.07, HBA 6, HBD 0, PSA 53.05, QED 0.42
Compound (SMILES): Cc1cc(C)c2ccc3nc(-c4ccccc4)c(CN4CCCC4)n3c2n1
InChIKey: RUHDOWUQFLIYDY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 = 92180 nM (pChEMBL 4.039999961853027)
Descriptors: MW 356.47, ALogP 4.76, HBA 4, HBD 0, PSA 33.43, QED 0.53
Compound (SMILES): O=C(Cn1nc(C(=O)Nc2cccnc2)c2ccccc21)Nc1ccc(Cl)cc1
InChIKey: UFBJGQYTURJBIM-UHFFFAOYSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Inhibition of MCT-1 in human A549 cells assessed as potentiation of 3-BP-mediated cytotoxicity by measuring decrease in cell viability incubated for 72 hrs in presence of 3-BP by MTT assay
Measurement: IC50 = 3320 nM (pChEMBL 5.480000019073486)
Descriptors: MW 405.85, ALogP 3.98, HBA 5, HBD 2, PSA 88.91, QED 0.53
Compound (SMILES): Fc1ccc2c(Cc3nnc(Sc4cccnc4)n3CCCc3c[nH]cn3)c[nH]c2c1
InChIKey: AQOSWPKKKRPOKL-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-Tyr- SRIF-14 from human SST-2A assessed as inhibition constant incubated for 90 mins by gamma counter based competitive radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 433.52, ALogP 4.39, HBA 6, HBD 2, PSA 88.07, QED 0.38
Compound (SMILES): O=C1CC(=O)N(c2ccc(NS(=O)(=O)Cc3ccc(F)cc3Cl)cc2)c2ccc3ccccc3c2N1
InChIKey: JZFHNGFCCHWDBY-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor overexpressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium responses by Fluo-4 AM/Ca2+ Flux assay
Measurement: IC50 = 23.44 nM (pChEMBL 7.630000114440918)
Descriptors: MW 523.97, ALogP 5.58, HBA 4, HBD 2, PSA 95.58, QED 0.33
Compound (SMILES): CC12CC(NC(=O)[C@@H](c3ccccc3)N(C(=O)Cn3cnc(Cl)c3-c3ccccc3)C3CCCC3)(C1)C2
InChIKey: VVVTWEQEJVIGDC-YTJKGUGLSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2 receptor expressed in HEK293 cells assessed as IP-1 accumulation incubated for 5.5 hrs by HTRF IP-one Gq detection assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 517.07, ALogP 5.77, HBA 4, HBD 1, PSA 67.23, QED 0.41
Compound (SMILES): CC(=O)N1CCC(COc2cc(F)c3c(=O)[nH]c(NCC4CCOCC4)nc3c2)CC1
InChIKey: TYOLMUYFKIPJCS-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Inhibition of PARP14 (unknown origin) incubated for 1 hr by ELISA
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 432.5, ALogP 2.54, HBA 6, HBD 2, PSA 96.55, QED 0.73
Compound (SMILES): COc1ccccc1[C@H](Cn1c(=O)n(C2CN(C(=O)N3CC(C)(C(=O)O)C3)C2)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1
InChIKey: ZAKGRNKSKLKAMD-DEOSSOPVSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of recombinant human ACC1 using acetyl-Co A as substrate incubated for 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 12.08 nM (pChEMBL 7.920000076293945)
Descriptors: MW 679.75, ALogP 3.52, HBA 12, HBD 1, PSA 158.57, QED 0.28
Compound (SMILES): COCCNC(=O)CN1CCN(CCn2c(CCc3ccc(OCCCN(C)C)cc3)nc3cc(-c4c(C)noc4C)ccc32)CC1
InChIKey: ZLYGYWHWWJLPIA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) by FRET assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 645.85, ALogP 3.8, HBA 10, HBD 1, PSA 101.13, QED 0.17
Compound (SMILES): CCOC(=O)c1c(CSc2ccccc2)n(Cc2ccc(F)cc2)c2cc(Br)c(O)cc12
InChIKey: YICNVVAISLLPIT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG extracted from membrane (unknown origin) incubated for 4 hrs by fluorescence polarization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 514.42, ALogP 6.77, HBA 5, HBD 1, PSA 51.46, QED 0.22
Compound (SMILES): CN1C(=O)C(NC(=S)SCC(=O)NC(=O)Nc2cnccn2)N=C(c2ccccc2)c2ccccc21
InChIKey: PGFWJGMLDYUUSZ-UHFFFAOYSA-N
Target: Annexin A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P12429
Assay: Binding affinity to CM5 chip-immobilized C-terminal 6xHis-tagged recombinant human ANXA3 extracted from Escherichia coli BL21 (DE3) assessed as dissociation constant by SPR analysis
Measurement: Kd = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 519.61, ALogP 2.57, HBA 8, HBD 3, PSA 128.68, QED 0.44
Compound (SMILES): O=C(O)CNC(=O)c1c(O)c2ccccc2n(OCC2CCCCC2)c1=O
InChIKey: ACAKWPPVACTXOL-UHFFFAOYSA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O75936
Assay: Inhibition of full-length recombinant human BBOX using GBB/2-OG as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by SPE-MS analysis
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 374.39, ALogP 1.53, HBA 6, HBD 3, PSA 117.86, QED 0.71
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)nc(CCc1ccc(OCCCN(C)C)cc1)n2CCN1CCN(CC(=O)NCCCCNC(=O)COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
InChIKey: AYSWYYVHZIMRJX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) by FRET assay
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 973.14, ALogP 3.53, HBA 15, HBD 3, PSA 213.78, QED 0.06
Compound (SMILES): CCn1nccc1-c1cc(-c2nnc(C)s2)c2c(C)nn(-c3ccccc3)c2n1
InChIKey: VYOIDIQQRGDUJQ-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of PDE11A4 (unknown origin) using cAMP as substrate
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 401.5, ALogP 4.44, HBA 8, HBD 0, PSA 74.31, QED 0.45
Compound (SMILES): N#Cc1cccc(-c2cn(C3CCOCC3)c3c(Cl)c(CNC(=O)C4CC5(CCN(CCNC(=O)c6nccs6)CC5)C4)ccc23)c1
InChIKey: OVIAIZDBCLULSN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of ASH1L SET domain (2046 to 2330 residues)(unknown origin) incubated for 1 hr by FP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 671.27, ALogP 6.18, HBA 8, HBD 2, PSA 112.28, QED 0.22
Compound (SMILES): CCOc1ccc(Nc2ccc(/C(=C3\C=C/C(=[N+](\CC)Cc4cccc(S(=O)(=O)[O-])c4)C=C3C)c3ccc(N(CC)Cc4cccc(S(=O)(=O)NCCCCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCC[C@H](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](Cc5ccc(O)cc5)NC(=O)[C@H](CO)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](Cc5ccccc5)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc5c[nH]cn5)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc5ccccc5)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](Cc5c[nH]c6ccccc56)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCCCNS(=O)(=O)c5cccc(CN(CC)c6ccc(/C(=C7/C=C/C(=[N+](\CC)Cc8cccc(S(=O)(=O)[O-])c8)C=C7C)c7ccc(Nc8ccc(OCC)cc8)cc7)c(C)c6)c5)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C)[C@@H](C)CC)c4)cc3C)cc2)cc1
InChIKey: VQNXQNUYPFGVMF-JTTRFMPFSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at GLP-1R (unknown origin) expressed in HEK293 cells co-expressing CRE-Luc assessed as increase in intracellular cAMP accumulation in presence of 10% FBS by luciferase based assay
Measurement: EC50 = 0.06525 nM (pChEMBL 10.1899995803833)
Descriptors: MW 6015.09
Compound (SMILES): O=C(O)c1cc2ccc(Nc3ccc(F)cc3)cc2[nH]1
InChIKey: BRYDVPXDHDTYRU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase incubated for 30 mins by strand transfer activity
Measurement: IC50 = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 270.26, ALogP 3.75, HBA 2, HBD 3, PSA 65.12, QED 0.68
Compound (SMILES): O=C(O)c1sc2cc(F)ccc2c1-c1ccccc1
InChIKey: ZMFAZYNYRFQNIS-UHFFFAOYSA-N
Target: Branched-chain alpha-ketoacid dehydrogenase kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14874
Assay: Inhibition of human BDK using LBD-Tev-PhosphoPep/Lipoyl as substrate preincubated for 15 mins followed by substrate/ATP addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 272.3, ALogP 4.41, HBA 2, HBD 1, PSA 37.3, QED 0.75
Compound (SMILES): COc1cncc(-c2cn(Cn3ncc(N4CCC[C@@H](NCC5CCC5)C4)cc3=O)nn2)c1
InChIKey: XSVHIFWTBVAOPE-LJQANCHMSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Displacement of [3H]-SAM from METTL3/METTL14 (unknown origin) using 5'biotinylated-UACACUCGAUCUGGACUAAAGGUGCUC-3' RNA as substrate preincubated for 10 mins followed by substrate/[3H]-SAM addition measured after 90 mins by SPA
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 450.55, ALogP 1.77, HBA 10, HBD 1, PSA 102.99, QED 0.55
Compound (SMILES): C=CC(=O)N1Cc2nc(-c3cc(-c4ccccc4F)c(F)cn3)n(-c3ccncn3)c2C1
InChIKey: PBGNQIMKKZKQNT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR D770_N771insSVD mutant (unknown origin) expressed in human NCI-H2073 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by HTRF assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 430.42, ALogP 3.7, HBA 6, HBD 0, PSA 76.8, QED 0.46
Compound (SMILES): CC1=CC(=O)[C@@](C)(O)C(=O)/C1=C\Nc1ccc(Oc2ccc(C)cc2)cc1
InChIKey: VHLWVQFOBACWEY-DUBROFONSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 363.41, ALogP 3.93, HBA 5, HBD 2, PSA 75.63, QED 0.64
Compound (SMILES): Cc1sc2ncn(CC(=O)N3CCC(C)(F)C3)c(=O)c2c1-c1cccc(Br)c1
InChIKey: WTDANRVGPXCEER-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Positive allosteric modulation of recombinant rat GluN2B receptor expressed in Xenopus oocytes assessed as glutamate/glycine-induced potentiation of current by 2EVC method
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 464.36, ALogP 4.16, HBA 5, HBD 0, PSA 55.2, QED 0.59
Compound (SMILES): Cc1ccc2cc(C3CC(c4ccccc4)=NN3C(=O)CCC(=O)O)c(Cl)nc2c1
InChIKey: OGHPEAGNESAFNZ-UHFFFAOYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Antagonist activity at human P2Y6R expressed in CHO cells assessed as inhibition of UDP sodium salt-induced Ca2+ level by FLIPR calcium 6 assay
Measurement: IC50 = 54.6 nM (pChEMBL 7.260000228881836)
Descriptors: MW 421.88, ALogP 4.74, HBA 4, HBD 1, PSA 82.86, QED 0.6
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)C(CC(C)C)C(=O)NO)c2c1
InChIKey: FWMHPFUHIHGTCK-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of human recombinant ERAP1 using L-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by microplate reader analysis
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 347.42, ALogP 2, HBA 4, HBD 4, PSA 103.45, QED 0.33
Compound (SMILES): COc1cc2c(N(C)C3CCN(C(C)C)CC3)nc(N3CCC4CCCCC43)nc2cc1OCCCN1CCCCC1
InChIKey: DWYLMGQMMYJXBF-UHFFFAOYSA-N
Target: Chromodomain-helicase-DNA-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14646
Assay: Antagonist activity at N-terminal His-tagged human CHD1 (268 to 443 resideus) extracted from Escherichia coli Rosetta2 BL21(DE3)pLys using H3K4me2 biotinylated bait peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 578.85, ALogP 5.97, HBA 8, HBD 0, PSA 57.2, QED 0.32
Compound (SMILES): Cc1ccc(F)cc1C(C(=O)NC12CC(C)(C1)C2)N(C(=O)Cc1cnn(C)c1-c1ccccc1)C1CCCC1
InChIKey: QMPPDQYWCBLARH-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2 receptor expressed in HEK293 cells assessed as IP-1 accumulation incubated for 5.5 hrs by HTRF IP-one Gq detection assay
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 528.67, ALogP 5.65, HBA 4, HBD 1, PSA 67.23, QED 0.41
Compound (SMILES): COc1ccc(COc2ccc3c(c2)c(=O)oc2cc(O)ccc23)cc1
InChIKey: YIMWYOFGRWVBRM-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2 (unknown origin) using cAMP/cGMP as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 20 mins by ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 348.35, ALogP 4.24, HBA 5, HBD 1, PSA 68.9, QED 0.44
Compound (SMILES): Nc1nc2cc(-c3nn(Cc4cncc(Cl)c4)c4ncnc(N)c34)ccc2o1
InChIKey: YOQVYFNHHFSKQW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR in presence of ATP
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 392.81, ALogP 2.9, HBA 9, HBD 2, PSA 134.56, QED 0.48
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)CC)[C@@H](C)CC
InChIKey: OSBWEQAOENBUAC-YJAWPHGISA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTPN1 using p-nitrophenyl phosphate as substrate by spectrophotometric analysis
Measurement: IC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 1685.05
Compound (SMILES): Cc1c(-c2ccccc2)cccc1[C@H]1C[C@@H]1c1cc(OCc2cccc(C#N)c2)c(CN2C[C@H](O)C[C@@H]2C(=O)O)cc1Cl
InChIKey: DIBQBGKUUAIAPT-QFXRWJHESA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) by HTRF assay
Measurement: IC50 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 593.12, ALogP 7.06, HBA 5, HBD 2, PSA 93.79, QED 0.22
Compound (SMILES): Cc1cc(O)c(C(=O)Nc2cccc(Sc3ccc4nc(N5CCC(C)(N)CC5)sc4n3)c2Cl)c(O)n1
InChIKey: PAHRYJPANODKMJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of H2N-LN(pY)IDLDLV-(dPEG80) LST(pY)-ASINFQK-amide-activated SHP2 (unknown origin) using DiFMUP as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 500.9 nM (pChEMBL 6.300000190734863)
Descriptors: MW 557.1, ALogP 5.18, HBA 10, HBD 4, PSA 137.49, QED 0.26
Compound (SMILES): Nc1cc(-c2c[nH]c3ccccc23)nn1-c1nc(Nc2ccc(Cl)cc2)nc(N2CCOCC2)n1
InChIKey: ROBBBICPCFFJRN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by ADP-Glo reagent based assay
Measurement: IC50 = 34.1 nM (pChEMBL 7.46999979019165)
Descriptors: MW 487.96, ALogP 4.02, HBA 9, HBD 3, PSA 122.8, QED 0.34
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cscn1
InChIKey: BDCBTHGJNPGPHX-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of recombinant human WEE1 kinase extracted from in presence of [gamma33P]ATP by radiometric protein kinase assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 448.56, ALogP 2.72, HBA 10, HBD 1, PSA 84.11, QED 0.45
Compound (SMILES): Cc1oc(-c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1nc(CC(C)F)ns1
InChIKey: ZURDRXUAMGLVGC-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at Androgen receptor in human LNCaP cells transfected with ARR2PB-eGFP incubated for 3 days by synergy H1 microplate reader analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 413.4, ALogP 5.28, HBA 5, HBD 1, PSA 68.02, QED 0.58
Compound (SMILES): Cc1cc(/C=C/C(=O)c2ccc(O)cc2O)ccc1O
InChIKey: XYRHEWBMMHYCQA-XVNBXDOJSA-N
Target: Death-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53355
Assay: Binding affinity to DAPK1 (unknown origin) assessed as dissociation constant by ITC analysis
Measurement: Kd = 6540 nM (pChEMBL 5.179999828338623)
Descriptors: MW 270.28, ALogP 3.01, HBA 4, HBD 3, PSA 77.76, QED 0.59
Compound (SMILES): Cc1cc(Nc2c(Cl)cc(-c3c(C)noc3C)cc2Cl)c(C(=O)O)s1
InChIKey: GVQPYSZKOWPXTC-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of N-terminal truncated FTO demethylation (unknown origin) using 5'-ATTGCCATTCTCGATAGG(dm6A)TCCGGTCAAACCTAGACGAA-3' ssDNA template incubated for 2 hrs by PAGE-based assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 397.28, ALogP 6.08, HBA 5, HBD 2, PSA 75.36, QED 0.56
Compound (SMILES): C[C@]1(CO)CN=C(Nc2cc(F)c(Oc3ccnc4[nH]cc(C5(C#N)CC5)c34)c(F)c2)OC1
InChIKey: LFNVMPBXUKJXQQ-JOCHJYFZSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Displacement of Tracer222 from N-terminal GST-tagged/TEV-fused human full length wild type MAP4K1 expressed in baculovirus-infected Sf9 cells incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 453.45, ALogP 3.99, HBA 7, HBD 3, PSA 115.55, QED 0.54
Compound (SMILES): CCOC(=O)CN1CC(=C(C#N)C#N)c2ccc(C#Cc3ccccc3)cc21
InChIKey: DQGNLQVSWHPTPY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of SHP1-PTP domain (unknown origin)
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 367.41, ALogP 3.27, HBA 5, HBD 0, PSA 77.12, QED 0.47
Compound (SMILES): CC(C)Oc1cc(Nc2ccnc(-c3cnn(S(=O)(=O)C4CC4)c3)n2)ncc1-c1cn(C2CCN(C)CC2)nc1OC(F)F
InChIKey: VAKBGQIMILIXPA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR de119/T790M/C797S mutant (694 to 1022 residues)(unknown origin) using BML-P243 as substrate incubated for 90 mins in presence of ATP by AlphaLISA assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 629.69, ALogP 4.34, HBA 13, HBD 1, PSA 142.18, QED 0.25
Compound (SMILES): COc1ncc(-c2ccc3ncnc(N[C@H]4CCN(C(=O)C5CCOCC5)C4)c3n2)cc1C(=O)Oc1ccc([N+](=O)[O-])cc1
InChIKey: XNMVNQQXJGGRPU-FQEVSTJZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta (unknown origin) using PIP2:3PS as substrate preincubated for 20 mins followed by ATP addition and measured after 1 hrs by ADP-Glo reagent based assay
Measurement: IC50 = 2.31 nM (pChEMBL 8.640000343322754)
Descriptors: MW 599.6, ALogP 3.66, HBA 12, HBD 1, PSA 171.8, QED 0.14
Compound (SMILES): O=C(Cc1ccc(-c2cnc(OCc3ccc(C(F)(F)F)cc3)cn2)cc1)N1CCC[C@H]1CO
InChIKey: DUWBBUUXYVZFTQ-NRFANRHFSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of SphK2 (unknown origin) using sphingosine as substrate incubated for 30 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 10950 nM (pChEMBL 4.960000038146973)
Descriptors: MW 471.48, ALogP 4.27, HBA 5, HBD 1, PSA 75.55, QED 0.56
Compound (SMILES): CC(C)c1noc(N2CCC(COc3ccc(C4=CCC(C(=O)N5CCC5)CC4)cc3)CC2)n1
InChIKey: DXIMSIIDACQPKF-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO cells assessed as cAMP level measured after 90 mins by HTRF based assay
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 464.61, ALogP 4.9, HBA 6, HBD 0, PSA 71.7, QED 0.58
Compound (SMILES): CN1CCC[C@H](N(C)C(=O)N[C@@H]2COCC2(F)F)c2ccncc21
InChIKey: LEJPJTQLORHPGJ-GXTWGEPZSA-N
Target: NAD(+) hydrolase SARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6SZW1
Assay: Inhibition of human SARM1 extracted from HEK293 cell lysate in presence of NAD by biochemical (Fluorescence Readout) assay
Measurement: IC50 = 496 nM (pChEMBL 6.300000190734863)
Descriptors: MW 340.37, ALogP 2.03, HBA 4, HBD 1, PSA 57.7, QED 0.89
Compound (SMILES): O=C(O)c1ccc(O)c(/C=C/C(=O)c2ccc3c(c2)OCCO3)c1
InChIKey: HIIMAQUEDJFXTR-DAFODLJHSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate preincubated for 30 mins followed by substrate addition by absorbance based analysis
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 326.3, ALogP 2.76, HBA 5, HBD 2, PSA 93.06, QED 0.66
Compound (SMILES): Cc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H](CCO)N(CCCC4CCCCC4)C3=N)CCN3C(=N)NC[C@@H]3C)C[C@@H]2[C@@H](C)O)cc1
InChIKey: KKGNXFTTZONWOZ-QPRWJDBQSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells using ONPG as substrate preincubated with compound for 6 hrs followed by substrate addition by beta-galactosidase cAMP assay
Measurement: EC50 = 5730 nM (pChEMBL 5.239999771118164)
Descriptors: MW 695.01, ALogP 3.03, HBA 6, HBD 6, PSA 143.48, QED 0.13
Compound (SMILES): COc1cc(OC)c(Cl)c(-c2ccc3c(/C=C/c4ccc(C(=O)N5CCN(C)CC5)cc4)n[nH]c3c2)c1Cl
InChIKey: PHTJQRAQXCVAKB-IZZDOVSWSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 using KKKSPGEYVNIEFG as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by scintillation counter analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 551.47, ALogP 6.11, HBA 5, HBD 1, PSA 70.69, QED 0.31