lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1=C(C)C2C(=O)N3N=C(NCCCN(C)C)c4ccccc4C3=NC2S1
InChIKey: ZGOBREMGPDLCPI-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK (unknown origin) after 1 hr by fluorescence assay
Measurement: EC50 = 19630 nM (pChEMBL 4.710000038146973)
Descriptors: MW 383.52, ALogP 2.47, HBA 6, HBD 1, PSA 60.3, QED 0.81
Compound (SMILES): COc1cccc(OC2CN(S(=O)(=O)c3ccc4c(c3)OCO4)C2)c1
InChIKey: FYOXUEYRCJNITD-UHFFFAOYSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 363.39, ALogP 1.88, HBA 6, HBD 0, PSA 74.3, QED 0.81
Compound (SMILES): NC(=O)[C@@H](N)CC1C(=O)Nc2ccccc21
InChIKey: KQVOPWFRDIOOKG-MQWKRIRWSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in conversion of L-tryptophan to kynurenine by methylene blue dye based spectrometric method
Measurement: IC50 = 8330 nM (pChEMBL 5.079999923706055)
Descriptors: MW 219.24, ALogP -0.07, HBA 3, HBD 3, PSA 98.21, QED 0.66
Compound (SMILES): O=c1cc(Sc2ccccc2F)[nH]c(=O)n1O
InChIKey: UFNIBOWMYFHXAH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNaseH activity using 3'-fluorescein/5'-Dabcyl labeled HTS-1 substrate
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 254.24, ALogP 1.06, HBA 5, HBD 2, PSA 75.09, QED 0.62
Compound (SMILES): COc1ccc(-c2nc(C)ccc2OCc2ccc(C)cn2)cc1
InChIKey: JKCRHCLUTJEMBH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant human N-terminal His6-tagged SYK expressed in baculovirus expression system using Biotin-AAAEEIYGEI as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 320.39, ALogP 4.35, HBA 4, HBD 0, PSA 44.24, QED 0.7
Compound (SMILES): CCN(CCc1ccccn1)S(=O)(=O)c1ccc2c(c1)OCO2
InChIKey: KFNZTNWTDYJDHQ-UHFFFAOYSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 334.4, ALogP 2.06, HBA 5, HBD 0, PSA 68.73, QED 0.81
Compound (SMILES): CC(=O)OC[C@]1(C)C[C@@H](OC(C)=O)C[C@@]2(C)[C@@H]3CC[C@](C)(O)CC=C3CC[C@H]12
InChIKey: FHRYUUGDSQIOFS-PTROGCMSSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor 10a using Z-D-Arg-Gly-Arg-pNA.2HCl as substrate preincubated for 15 mins followed by substrate addition by UV absorption assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 392.54, ALogP 4.18, HBA 5, HBD 1, PSA 72.83, QED 0.58
Compound (SMILES): O=C(Nc1ncnc2c1cnn2CCN1CCCCCC1)NC1CCCCC1
InChIKey: LKZYZHMAMTUOMU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma 1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting method
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 385.52, ALogP 3.16, HBA 6, HBD 2, PSA 87.97, QED 0.83
Compound (SMILES): COc1ccc(C[C@@H](NC(=O)C[Se]c2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)cc1
InChIKey: MFMOMCUBAFFPQJ-MFVUMRCOSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity to human V1A receptor expressed in CHO cells after 4 hrs by RP-LC-ICPMS analysis
Measurement: Kd = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 1206.23
Compound (SMILES): N#Cc1ccc([C@H](C(=O)NCC(F)(F)C2CC2)N2CCN(C(=O)c3cc(F)ccc3Cl)CC2)cc1
InChIKey: SQVMZLKQHMCEPN-JOCHJYFZSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: State-dependent inhibition of human NaV1.7 expressed in HEK293 cells at -20 mV holding potential after 5 mins by IonWorks barracuda electrophysiology method
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 504.94, ALogP 4.01, HBA 4, HBD 1, PSA 76.44, QED 0.62
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(Cc3ccccc3)cc2)[C@H]1NC(C)=O
InChIKey: VRAACNQPRYXGQE-OYUWMTPXSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/Budgerigar/Hokkaido/1/1977 H4N6)
UniProt: Q6XV28
Assay: Inhibition of Influenza A virus A/duck/Guangdong/674/2014(H5N6) neuraminidase N6 using fluorogenic MUNANA as substrate preincubated for 10 mins followed by substrate addition measured after 40 to 60 mins by fluorescence-based assay
Measurement: IC50 = 6890.33 nM (pChEMBL 5.159999847412109)
Descriptors: MW 464.61, ALogP 4.23, HBA 4, HBD 3, PSA 87.66, QED 0.46
Compound (SMILES): CCCCC(Oc1ncc(-c2ccc(Oc3ccccc3)cc2)cn1)c1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: JAZPUOYOVOBGIB-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human glucagon receptor expressed in CHO-K1 GCGR Gs cells assessed as inhibition of glucagon-induced cAMP accumulation pre-incubated for 10 mins before glucagon and forskolin addition and further incubated for 30 mins by luminescence-based assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 525.61, ALogP 6.45, HBA 6, HBD 2, PSA 110.64, QED 0.21
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccc(N4CCOCC4)cn3)ncc1CC2
InChIKey: IGFRKWYWGSYHGA-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A2 (unknown origin) using FAM-labeled peptide as substrate after 40 mins
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 406.45, ALogP 1.05, HBA 9, HBD 2, PSA 124.08, QED 0.66
Compound (SMILES): O=c1[nH]c(Sc2ccc(Br)cc2)c(I)c(=O)n1O
InChIKey: RBZVENRUVNUBGI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNaseH activity using 3'-fluorescein/5'-Dabcyl labeled HTS-1 substrate
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 441.04, ALogP 2.29, HBA 5, HBD 2, PSA 75.09, QED 0.43
Compound (SMILES): Nc1ncc(-c2cncc(OCc3ccc(Cl)cc3Cl)c2)cn1
InChIKey: MGFUYBDYJVNDEE-UHFFFAOYSA-N
Target: Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15357
Assay: Inhibition of SHIP2 (unknown origin) assessed as decrease in PIP2 production using PtdIns(3,4,5)P3 as substrate preincubated for 20 mins followed by substrate addition measured for 50 mins by malachite green staining based assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 347.21, ALogP 4.01, HBA 5, HBD 1, PSA 73.92, QED 0.77
Compound (SMILES): CS(=O)(=O)O.O=C([C@@H]1CCCN(c2ccc3nc(C4(n5cc(Cl)cn5)CC4)[nH]c3n2)C1)N1CCCC1
InChIKey: ZSTFDNQQOJUJFL-XFULWGLBSA-N
Target: Diacylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PD7
Assay: Inhibition of human DGAT2
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 439.95, ALogP 3.18, HBA 6, HBD 1, PSA 82.94, QED 0.67
Compound (SMILES): COc1cc2nc(N3CCC(C)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
InChIKey: NNAFTYAPIVWPSX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a using biotinylated peptide H3( 1 to 25 residues) as substrate measured after 15 mins in presence of [3H]-SAM by scintillation proximity assay
Measurement: IC50 = 1326 nM (pChEMBL 5.880000114440918)
Descriptors: MW 475.64, ALogP 4.96, HBA 7, HBD 1, PSA 62.75, QED 0.52
Compound (SMILES): COc1c(/C=C/C(=O)N2CCN(C)CC2)c(NS(=O)(=O)c2cccs2)cc2c1OCO2
InChIKey: RNWUTTNLIXDGJP-AATRIKPKSA-N
Target: Connector enhancer of kinase suppressor of ras 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969H4
Assay: Binding affinity to N-terminal GST-tagged CNK PHD (unknown origin) by SPR assay
Measurement: Kd = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 465.55, ALogP 2.07, HBA 8, HBD 1, PSA 97.41, QED 0.65
Compound (SMILES): CC1(C)[C@H]2CC[C@]1(C)[C@H](OC(=O)CCN1CCCCC1)C2
InChIKey: BMTQTMGZNRLSQL-HDMKZQKVSA-N
Target: Envelope glycoprotein (SINGLE PROTEIN), Lake Victoria marburgvirus (strain Musoke-80) (MARV) (Marburg virus (strainKenya/Musoke/1980))
UniProt: P35253
Assay: Inhibition of Marburg virus envelope glycoprotein-mediated cell entry in rVSIV-deltaG-MarV-GP pseuotype virus infected HEK293 cells after 24 hrs post transfection by luciferase reporter gene assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 293.45, ALogP 3.62, HBA 3, HBD 0, PSA 29.54, QED 0.74
Compound (SMILES): CCCCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)cc2)n(CCCC)c1=O
InChIKey: VYOHUSOIZGQDAX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 679.84, ALogP 2.8, HBA 11, HBD 2, PSA 163.55, QED 0.18
Compound (SMILES): CC(C)(C)C(=O)Nc1ncnc2c1cnn2CCCN1CCCCC1
InChIKey: HGCHNGSKVPCVCW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma 1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting method
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 344.46, ALogP 2.69, HBA 6, HBD 1, PSA 75.94, QED 0.9
Compound (SMILES): Cc1[nH]c(=O)c(C(N)=O)cc1-c1ccncc1
InChIKey: SWKVSFPUHCMFJY-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of full length human Mps1 using fluorescence-labeled H236 peptide as substrate after 60 to 90 mins in presence of ATP by fluorescence assay based Cheng-Prusoff equation analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 229.24, ALogP 0.84, HBA 3, HBD 2, PSA 88.84, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ncc(-c3ccc(Br)cc3)[se]2)cc1
InChIKey: RIVXATBATHBBHV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 88.6 nM (pChEMBL 7.050000190734863)
Descriptors: MW 442.2
Compound (SMILES): CN(c1ccc2nc(-c3ccc(Cl)cc3)c(CN3CCN(C(=O)C4COC4)CC3)n2c1)S(C)(=O)=O
InChIKey: VOTCYCXUADIEDK-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 518.04, ALogP 2.34, HBA 7, HBD 0, PSA 87.46, QED 0.5
Compound (SMILES): CCNc1nc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1cccc(C(=O)NC(C)(C)C)c1
InChIKey: WDGCNGHMLOOKQZ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of C-terminal 18 amino acids truncated HCV Con1 NS5B RNA dependent RNA polymerase C316N mutant expressed in Escherichia coli BL21 (DE3) using pGpG primer/homopolymeric C template assessed as decrease in RNA synthesis preincubated for >= 1 hr followed by primer and GTP/[33P]-GTP addition measured after 15 mins by scintillation proximity assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 488.56, ALogP 5.62, HBA 5, HBD 3, PSA 96.26, QED 0.33
Compound (SMILES): CCCCCCCCCCCC1=C(O)C(=O)C2=C(OC(N)=C(C#N)C2c2ccc3c(c2)OCO3)C1=O
InChIKey: YSFUAJDSZHRHAM-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human CK2-alpha/beta expressed in Escherichia coli BL21(DE3) using RRRDDDSDDD peptide as substrate after 15 mins by capillary electrophoresis method
Measurement: IC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 492.57, ALogP 5.36, HBA 8, HBD 2, PSA 131.87, QED 0.31
Compound (SMILES): Cn1c(=O)n(Cc2ccccn2)c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc21
InChIKey: LBOHCHUTFZEHNQ-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: Inhibition of human full length PARG using Bt-NAD ribosylated PARP1 substrate after 10 mins by TR-FRET assay
Measurement: EC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 400.46, ALogP 0.97, HBA 7, HBD 1, PSA 103.06, QED 0.69
Compound (SMILES): COc1cc2nc(N3CCCCC3)nc(NC3CCN(Cc4cccc(C)c4)CC3)c2cc1OC
InChIKey: FWCRDXDHZRPFBQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a using biotinylated peptide H3( 1 to 25 residues) as substrate measured after 15 mins in presence of [3H]-SAM by scintillation proximity assay
Measurement: IC50 = 869 nM (pChEMBL 6.059999942779541)
Descriptors: MW 475.64, ALogP 5.02, HBA 7, HBD 1, PSA 62.75, QED 0.51
Compound (SMILES): CS(=O)(=O)C1(c2cc(N3CCOCC3)nc(-c3cncc4[nH]ccc34)n2)CC1
InChIKey: MYMQIXDZZXLGKP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HeLa cell nuclear extract using GST-fused p53N66 as substrate preincubated for 10 mins followed by ATP addition and measured after 1 hr by ELISA
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 399.48, ALogP 1.89, HBA 7, HBD 1, PSA 101.07, QED 0.71
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: XVOPWUWRTVGXCT-ZXYZSCNASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in HEK293 cells after 3 mins by cAMP assay
Measurement: EC50 = 928 nM (pChEMBL 6.03000020980835)
Descriptors: MW 642.76, ALogP 1.55, HBA 6, HBD 7, PSA 203.96, QED 0.09
Compound (SMILES): CCN(Cc1nc2c(N)nc3cc(-c4ccccc4)ccc3c2[nH]1)C(C)=O
InChIKey: NIOGKLGRFWVTGS-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 (unknown origin) expressed in HEK-Blue cells
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 359.43, ALogP 3.73, HBA 4, HBD 2, PSA 87.9, QED 0.58
Compound (SMILES): CC(C)(C)S(=O)(=O)c1ccc2nccc(Nc3n[nH]c4ncc(F)cc34)c2c1
InChIKey: PMBRUJZGSHBGAZ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of full length His/flag-tagged RIPK2 (unknown origin) expressed in baculovirus expression system using fluorescently labeled substrate incubated for 10 mins followed by substrate addition measured after 10 mins by fluorescence polarization assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 399.45, ALogP 3.96, HBA 6, HBD 2, PSA 100.63, QED 0.54
Compound (SMILES): COCC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(N(C)S(C)(=O)=O)cn23)CC1
InChIKey: DCAMMTAPONDXMO-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 506.03, ALogP 2.34, HBA 7, HBD 0, PSA 87.46, QED 0.49
Compound (SMILES): CCOC(=O)CN1C(=O)C(=NNC(=O)c2ccc(S(N)(=O)=O)cc2)c2ccccc21
InChIKey: PFBMKJHLXRKXJY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 979.3 nM (pChEMBL 6.010000228881836)
Descriptors: MW 430.44, ALogP 0.38, HBA 7, HBD 2, PSA 148.23, QED 0.5
Compound (SMILES): N#Cc1[nH]nnc1-c1ccnc(-c2cn(CCc3cccc4ccccc34)cn2)c1
InChIKey: SZQNWLSVYUSLQI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHM5
Assay: Inhibition of recombinant human C-terminal FLAG-tagged FBXL10 (1 to 650 residues) expressed in baculovirus infected Sf9 cells using H3K36me2-biotin labelled peptide as substrate measured after 1 hr by AlphaScreen assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 391.44, ALogP 4, HBA 6, HBD 1, PSA 96.07, QED 0.49
Compound (SMILES): CC(c1ccccc1)n1cnc(-c2cc(-c3nn[nH]c3C(F)(F)F)ccn2)c1
InChIKey: HDWCWNNKLHTKJH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHM5
Assay: Inhibition of recombinant human C-terminal FLAG-tagged FBXL10 (1 to 650 residues) expressed in baculovirus infected Sf9 cells using H3K36me2-biotin labelled peptide as substrate measured after 1 hr by AlphaScreen assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 384.37, ALogP 4.36, HBA 5, HBD 1, PSA 72.28, QED 0.57
Compound (SMILES): CN(CCCCOc1ccc(/C=C2\COc3ccccc3C2=O)cc1)c1ccccc1
InChIKey: BDQAHKHKPTXCHB-ZBJSNUHESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 1 to 3 mins time interval by Ellman's method
Measurement: IC50 = 19720 nM (pChEMBL 4.710000038146973)
Descriptors: MW 413.52, ALogP 5.64, HBA 4, HBD 0, PSA 38.77, QED 0.35
Compound (SMILES): COc1ccc2ccc3c(c2c1)C(CNC(N)=O)CC3
InChIKey: AIOFAAQPUFNQBS-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cell membranes after 120 mins by filter binding method
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 270.33, ALogP 2.55, HBA 2, HBD 2, PSA 64.35, QED 0.9
Compound (SMILES): CC[C@H](Nc1nc(N[C@@H](CC)C(F)(F)F)nc(-c2cccc(C(F)(F)F)n2)n1)C(F)(F)F
InChIKey: QTQWJQDDICMREO-UWVGGRQHSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 300 uM NADP ny fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 476.35, ALogP 5.46, HBA 6, HBD 2, PSA 75.62, QED 0.52
Compound (SMILES): O=c1ccc2c(C(CO)NCCc3ccccc3Cl)ccc(O)c2[nH]1
InChIKey: XHJFMDDSIWQWBB-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in HEK293 cells assessed as increase in cAMP accumulation after 60 mins by HTRF assay
Measurement: EC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 358.83, ALogP 2.75, HBA 4, HBD 4, PSA 85.35, QED 0.55
Compound (SMILES): CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOCCOCCOCCNC(=O)CCC(CCC(=O)NCCOCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)(CCC(=O)NCCOCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)NCc3ccc(-c4ccc(Cl)cc4)cc3)c2)C1
InChIKey: FHVQDQLSYHSUKS-GBDQAQDBSA-N
Target: Sodium/hydrogen exchanger 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26433
Assay: Inhibition of rat NHE3 expressed in OK cells assessed as reduction in Na+ dependent H+ antiport in presence of NHE1 inhibitor EIPA by BCECF-AM dye based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 2033.42
Compound (SMILES): COC(=O)C[C@@]1(C(=O)O)CCC[C@]2(C)c3ccc(C(C)=O)cc3CC[C@@H]12
InChIKey: HKJYZFDOGBWKHN-UIFIKXQLSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by mobility shift assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 358.43, ALogP 3.53, HBA 4, HBD 1, PSA 80.67, QED 0.66
Compound (SMILES): CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOCCOCCNC(=O)CN3CCN(CC(=O)NCCOCCOCCOCCNS(=O)(=O)c4cccc([C@@H]5CN(C)Cc6c(Cl)cc(Cl)cc65)c4)CCN(CC(=O)NCCOCCOCCOCCNS(=O)(=O)c4cccc([C@@H]5CNCc6c(Cl)cc(Cl)cc65)c4)CCN(CC(=O)NCCOCCOCCOCCNS(=O)(=O)c4cccc([C@@H]5CN(C)Cc6c(Cl)cc(Cl)cc65)c4)CC3)c2)C1
InChIKey: KOGLLHYHYDZVBQ-GRZDIQFUSA-N
Target: Sodium/hydrogen exchanger 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26433
Assay: Inhibition of rat NHE3 expressed in OK cells assessed as reduction in Na+ dependent H+ antiport in presence of NHE1 inhibitor EIPA by BCECF-AM dye based fluorescence assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 2460.35
Compound (SMILES): O=C1[C@@H]2[C@H](C(=O)N1CCCCN1CCN(c3cccc4ccsc34)CC1)[C@H]1C=C[C@@H]2C1
InChIKey: MBWYSJMSOMZNFK-KNGAYFSHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor (unknown origin) after 60 mins by Ultra lance cAMP assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 435.59, ALogP 3.61, HBA 5, HBD 0, PSA 43.86, QED 0.4
Compound (SMILES): COc1ccc(CCn2cnc(-c3cc(-c4nn[nH]c4C(F)(F)F)ccn3)c2)cc1
InChIKey: NSCFCNLNWUYORR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHM5
Assay: Inhibition of recombinant human C-terminal FLAG-tagged FBXL10 (1 to 650 residues) expressed in baculovirus infected Sf9 cells using H3K36me2-biotin labelled peptide as substrate measured after 1 hr by AlphaScreen assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 414.39, ALogP 4, HBA 6, HBD 1, PSA 81.51, QED 0.52
Compound (SMILES): Cc1ccc(COc2ccnn2-c2cc(C(=O)O)ccn2)c(C#N)c1
InChIKey: VFQWDEDHEXEJLC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 334.34, ALogP 2.72, HBA 6, HBD 1, PSA 101.03, QED 0.77
Compound (SMILES): Nc1sc2c(-c3ccccc3)cccc2c1Nc1ccc(F)c(Cl)c1
InChIKey: GTMRSQDLGFFXES-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 368.86, ALogP 6.69, HBA 3, HBD 2, PSA 38.05, QED 0.42
Compound (SMILES): COc1ccc(C(O)(/C=C/CN2CCCC(C(=O)O)C2)c2ccc(OC)cc2)cc1
InChIKey: ZFWTUBHHNRCUQC-LNKIKWGQSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells assessed as reduction in [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA addition and measured after 4 mins by liquid scintillation counting method
Measurement: IC50 = 70794.58 nM (pChEMBL 4.150000095367432)
Descriptors: MW 411.5, ALogP 3.29, HBA 5, HBD 2, PSA 79.23, QED 0.65
Compound (SMILES): O=C1N(Cc2ccccc2)CCC12CCN(S(=O)(=O)c1ccc3c(c1)OCO3)CC2
InChIKey: ODDCAPAFGNHYRM-UHFFFAOYSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 428.51, ALogP 2.62, HBA 5, HBD 0, PSA 76.15, QED 0.75
Compound (SMILES): CC(=O)Nc1ccc(-c2ccnc(Nc3cccc(OCCCCCCCC(=O)NO)c3)n2)cc1.Cl
InChIKey: IEBSBPYXJSVQNG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 using poly(Glu:Tyr)(4:1) as substrate preincubated for 20 mins followed by [gamma33P]ATP addition measured after 120 mins by ion exchange filter paper method
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 477.57, ALogP 5.07, HBA 7, HBD 4, PSA 125.47, QED 0.15
Compound (SMILES): O=S1(=O)N(CC(O)Cn2c3ccc(F)cc3c3cc(F)ccc32)CCCN1C1CCC1
InChIKey: WVJROGAABJNRKL-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: High-Throughput Circadian Assay: Per2 Assay for Evaluating the Potency of Test Compounds.
Measurement: EC50 = 3425 nM (pChEMBL 5.460000038146973)
Descriptors: MW 449.52, ALogP 3.24, HBA 4, HBD 1, PSA 65.78, QED 0.65
Compound (SMILES): Clc1ccc(-c2nc3ccc(-c4ccccc4)cn3c2CN2CCOCC2)nc1
InChIKey: YXLIDCQZGZHKGV-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 404.9, ALogP 4.55, HBA 5, HBD 0, PSA 42.66, QED 0.5
Compound (SMILES): CCCCc1ccccc1NCc1ccc(C(=O)Nc2nc(CO)cs2)cc1
InChIKey: DZTRHLLXMPGXQW-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of recombinant human SCD1 expressed in baculovirus expression system assessed as reduction in [3H]H2O production using stearoyl [9,10-3H]CoA as substrate in presence of NADH incubated for 30 mins by scintillation counting method
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 395.53, ALogP 4.84, HBA 5, HBD 3, PSA 74.25, QED 0.48
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: IKPCVALLIOURGK-QPAQABAZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR expressed in CHO cell membranes after 60 mins by liquid scintillation counting
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 1317.56
Compound (SMILES): CCCOc1cc(NC(C)=O)nc(S[C@H](C)c2ccccc2)n1
InChIKey: LBBZLRSTZZXWIO-GFCCVEGCSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from recombinant human adenosine A3 receptor expressed in CHO cell membranes measured after 180 mins
Measurement: Ki = 737.5 nM (pChEMBL 6.130000114440918)
Descriptors: MW 331.44, ALogP 4.08, HBA 5, HBD 1, PSA 64.11, QED 0.61
Compound (SMILES): CCOc1ccccc1NC(=O)Nc1cc(S(N)(=O)=O)ccc1O
InChIKey: BBIILYRHGSEGLE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 assessed as enzyme inhibitor complex formation preincubated for 15 mins and measured for 10 to 100 secs by phenol red dye based stopped-flow CO2 hydrase assay
Measurement: Ki = 654.3 nM (pChEMBL 6.179999828338623)
Descriptors: MW 351.38, ALogP 2.08, HBA 5, HBD 4, PSA 130.75, QED 0.61
Compound (SMILES): CCOc1ccc(-c2cn3c(n2)CCC3)cc1CN(CC1CC1)C(=O)c1cccc(OC)c1
InChIKey: LZJTUJUGRLHZQK-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to N-terminal 6x-His-SUMO tagged WDR5 delta23 deletion mutant (24 to 334 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) in presence of FITC-MLL peptide by FPA assay
Measurement: Ki = 42.5 nM (pChEMBL 7.369999885559082)
Descriptors: MW 445.56, ALogP 4.96, HBA 5, HBD 0, PSA 56.59, QED 0.47
Compound (SMILES): Cn1cc(Cn2c(=O)c3cc(S(=O)(=O)NC4(C)CC4)ccc3n(CC3CC3)c2=O)cn1
InChIKey: KQWQMWPUWTWEIR-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: Inhibition of human full length PARG using Bt-NAD ribosylated PARP1 substrate after 10 mins by TR-FRET assay
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 443.53, ALogP 1.19, HBA 8, HBD 1, PSA 107.99, QED 0.59
Compound (SMILES): O=C(CCCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cc2c3c(c1)CCN3C(=O)CC2
InChIKey: ICTOAQCFEMKCKY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-spiperone from dopamine D2 receptor in rat striatum homogenates after 30 mins by liquid scintillation counting
Measurement: Ki = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 489.59, ALogP 5.42, HBA 5, HBD 0, PSA 66.65, QED 0.31
Compound (SMILES): FC(F)c1csc(-c2nc(NC3CC(F)(F)C3)nc(NC3CC(F)(F)C3)n2)n1
InChIKey: GVVHKJZVVILBHY-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 300 uM NADP ny fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 424.37, ALogP 4.35, HBA 7, HBD 2, PSA 75.62, QED 0.67
Compound (SMILES): COc1ccccc1-n1nc([C@H]2C[C@@H](C)O[C@@H](C)C2)cc1-c1ccc(Cl)cc1
InChIKey: ZSYIDVKYMLIJDL-VQFNDLOPSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2 (unknown origin) expressed in HEK293 cells assessed as decrease in KCl depolarization-induced Ca2+ influx measured for 5 mins by fluorescence based FDSS assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 396.92, ALogP 5.87, HBA 4, HBD 0, PSA 36.28, QED 0.55
Compound (SMILES): COc1cc2c(N3CCN(C(=O)c4ccccc4)CC3)nc(N(C)C)nc2cc1OCCCN1CCCC1
InChIKey: YRRAXAXGANLDCX-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 expressed in HEK-Blue cells assessed as reduction in CpGB-induced NF-kappaB levels after 24 hrs by spectrophotometric analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 518.66, ALogP 3.53, HBA 8, HBD 0, PSA 74.27, QED 0.4
Compound (SMILES): O=C1c2ccccc2C(=Cc2cccc(O)c2)c2ccccc21
InChIKey: KGQNBZACENOOOR-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of full length AR transcriptional activity in human LNCAP cells harboring AR2PB-eGFP construct assessed as reduction in R1881-induced secreted PSA level after 72 hrs by fluorescence assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 298.34, ALogP 4.53, HBA 2, HBD 1, PSA 37.3, QED 0.56
Compound (SMILES): NC(=O)c1ccc(OCc2ccccn2)cc1
InChIKey: ZKQDEHPMLFBQTH-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of C-terminal His-tagged human ARTD10 (809 to 1017 residues) expressed in Escherichia coli Rosetta2 (DE3) using SRPK2 as substrate after 13 hrs in presence of NAD+
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 228.25, ALogP 1.76, HBA 3, HBD 1, PSA 65.21, QED 0.87
Compound (SMILES): CNC(=O)c1cccc2cc(Oc3ccnc(NC(=O)c4ccc(N5CCN(CCO)CC5)cc4)c3)ccc12
InChIKey: AISWQGLURAAAKE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant FGFR1 (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA based spectrophotometric method
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 525.61, ALogP 3.75, HBA 7, HBD 3, PSA 107.03, QED 0.32
Compound (SMILES): Nc1oc2cnccc2c1Nc1cccc(C(F)(F)F)c1
InChIKey: PTSDVYRCPPHQHX-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 293.25, ALogP 4.17, HBA 4, HBD 2, PSA 64.08, QED 0.74
Compound (SMILES): C[C@H]1Cc2ccc(-c3ncnc4[nH]ccc34)cc2[C@@H]1NC#N
InChIKey: FOOVWQSSBRMHTG-ZUZCIYMTSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged JAK3 JH1 domain using KAIETDKEYYTVKD-NH2 as substrate in presence of ATP at Km concentration by coupled PK/LDH assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 289.34, ALogP 2.93, HBA 4, HBD 2, PSA 77.39, QED 0.56
Compound (SMILES): O=C(Nc1ccc(Sc2nc3ccccc3s2)cc1)c1cc(Br)cc(Br)c1
InChIKey: MWCTYQOZTHGGAI-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured MDH refolding after 20 to 40 mins by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 520.27, ALogP 7.22, HBA 4, HBD 1, PSA 41.99, QED 0.31
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCC(=O)N4CCOCC4)c(OC)c3)ncc2Cl)c1
InChIKey: MQCCLCZLFGYWFE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant full-length N-terminal His-tagged human BTK expressed in baculovirus infected Sf9 insect cells using Poly(4:1 Glu,Tyr) peptide substrate incubated for 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 538.99, ALogP 3.99, HBA 9, HBD 3, PSA 126.94, QED 0.33
Compound (SMILES): CC(C)Oc1ccc(C(=O)C(Cl)Cl)cc1[N+](=O)[O-]
InChIKey: AZBQMSXFKLKWBD-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Binding affinity to recombinant human N-terminal His6/Sumo-tagged PDK1 (29 to 436 residues) expressed in Escherichia coli BL21
Measurement: Kd = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 292.12, ALogP 3.37, HBA 4, HBD 0, PSA 69.44, QED 0.36
Compound (SMILES): O=C(/C=C/c1ccc(O)c2oc(-c3ccc(O)c(O)c3)cc12)Nc1ccc(O)cc1
InChIKey: QQRKCTUAFGPNHV-XCVCLJGOSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase using xanthine as substrate preincubated for 3 mins followed by substrate addition and measured for every 15 secs for 7 mins by spectrophotometric analysis
Measurement: IC50 = 11010 nM (pChEMBL 4.960000038146973)
Descriptors: MW 403.39, ALogP 4.57, HBA 6, HBD 5, PSA 123.16, QED 0.19
Compound (SMILES): O=C(O)c1ccc(N(Cc2ccc(C3CCOC3)cc2)C(=O)[C@H]2CCCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O
InChIKey: IAFAXTQWTJBAST-UUSAFJCLSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of STAT3 DNA binding activity in mouse NIH/3T3 nuclear extract preincubated for 30 mins followed by [32P]hSIE addition measured after 30 mins by electrophoretic mobility shift assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 640.58, ALogP 4.68, HBA 6, HBD 2, PSA 124.45, QED 0.21
Compound (SMILES): FC(F)(F)c1ccccc1CCn1cnc(-c2cc(-c3nn[nH]c3C(F)(F)F)ccn2)c1
InChIKey: IQXPWKHDTIHLLB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHM5
Assay: Inhibition of recombinant human C-terminal FLAG-tagged FBXL10 (1 to 650 residues) expressed in baculovirus infected Sf9 cells using H3K36me2-biotin labelled peptide as substrate measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 452.36, ALogP 5.01, HBA 5, HBD 1, PSA 72.28, QED 0.43
Compound (SMILES): CC[C@H](C)[C@@H]1C(=O)O[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)OCc1ccccc1)C(C)C)C(C)(C)C
InChIKey: UKOADWVFAAVWPX-OFOKGCAXSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome beta5 subunit in human Jurkat cell lysate using Suc-LLVY-AMC as substrate pretreated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 22.8 nM (pChEMBL 7.639999866485596)
Descriptors: MW 474.6, ALogP 2.99, HBA 6, HBD 2, PSA 110.8, QED 0.5
Compound (SMILES): OC[C@@H]1CCC[C@@H](c2ccc(O)cc2)CC1
InChIKey: TYZPZHWTUNATHL-VXGBXAGGSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at full length ERalpha (unknown origin) assessed as reduction in E2 induced response after 24 hrs by cell based ERE-driven luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 220.31, ALogP 3.05, HBA 2, HBD 2, PSA 40.46, QED 0.75
Compound (SMILES): O=C(O)C1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4)cn23)CC1
InChIKey: YBQMZYNVNMSYGK-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 445.95, ALogP 5.62, HBA 4, HBD 1, PSA 57.84, QED 0.43
Compound (SMILES): CCOC(=O)c1c(-c2cc(Br)ccc2F)oc2c1cc(O)c1ccccc12
InChIKey: IQSKXOLWJLBFCW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human peripheral blood neutrophils using arachidonic acid as substrate preincubated for 15 mins followed by substrate addition measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 4490 nM (pChEMBL 5.349999904632568)
Descriptors: MW 429.24, ALogP 6.04, HBA 4, HBD 1, PSA 59.67, QED 0.4
Compound (SMILES): CNc1ncc(C(=O)OCc2ccc(C)cc2)c2nc(-c3ccco3)nn12
InChIKey: LZDJWNMSPWMOSJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell membranes after 3 hrs by micro beta scintillation counting method
Measurement: Ki = 62.2 nM (pChEMBL 7.210000038146973)
Descriptors: MW 363.38, ALogP 3.09, HBA 8, HBD 1, PSA 94.55, QED 0.54
Compound (SMILES): Oc1ccc(-c2c[se]cc2-c2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: FCAXEWIYGYWTJP-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ERbeta (unknown origin) expressed in HEK293T cells assessed as transcriptional activity after 24 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 1147 nM (pChEMBL 5.940000057220459)
Descriptors: MW 426.42
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCO2)N1CCN(Cc2cccc(F)c2)CC1
InChIKey: JHKPPJWTWPGBIB-UHFFFAOYSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 378.43, ALogP 2.06, HBA 5, HBD 0, PSA 59.08, QED 0.82
Compound (SMILES): COc1ccc2c(Nc3cc(C)[nH]n3)nc(-c3ccccc3)nc2c1
InChIKey: GOYMLVLLBBEUKR-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using FAM-labelled peptide as substrate pretreated for 10 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 773 nM (pChEMBL 6.110000133514404)
Descriptors: MW 331.38, ALogP 4.08, HBA 5, HBD 2, PSA 75.72, QED 0.59
Compound (SMILES): COc1cc2c(N3CCN(C4CCCC4)CC3)nc(NCCCN3CCN(C)CC3)nc2cc1OCCCN1CCCC1
InChIKey: YAUKZCINWLIETD-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 expressed in HEK-Blue cells assessed as reduction in CpGB-induced NF-kappaB levels after 24 hrs by spectrophotometric analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 594.85, ALogP 3.62, HBA 10, HBD 1, PSA 72.47, QED 0.35
Compound (SMILES): CCC(Cc1ccccc1)=C(c1ccc(O)cc1)c1ccc(OCCN2CCCC2)cc1
InChIKey: ZQQGJAQVSJHPOA-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to estrogen receptor (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 427.59, ALogP 6.32, HBA 3, HBD 1, PSA 32.7, QED 0.43
Compound (SMILES): COc1nc(-c2ccnc(NC(=O)C3CC3)c2)sc1C(=O)NCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: XYSJVXMQSXKJCN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate incubated for 20 mins followed by substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 556.69, ALogP 5.22, HBA 8, HBD 3, PSA 118.13, QED 0.23
Compound (SMILES): CC(C)c1cc(-c2nn(C)c3ncnc(N)c23)ccc1NC(=O)Cc1cccc(C(F)(F)F)c1
InChIKey: YAGRLBSPNBLMFX-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of recombinant human RIPK1 (8 to 322 residues) using myelin basic protein as substrate after 120 mins in presence of [gamma-33P]-ATP by scintillation counting analysis
Measurement: IC50 = 531 nM (pChEMBL 6.28000020980835)
Descriptors: MW 468.48, ALogP 4.94, HBA 6, HBD 2, PSA 98.72, QED 0.43
Compound (SMILES): CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)c(Cl)c1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: QKROHBYXSLXWLV-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of STAT3 DNA binding activity in mouse NIH/3T3 nuclear extract preincubated for 30 mins followed by [32P]hSIE addition measured after 30 mins by electrophoretic mobility shift assay
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 645.05, ALogP 6.64, HBA 4, HBD 1, PSA 94.99, QED 0.16
Compound (SMILES): CCCCCN(CC1CCN(Cc2ccc(Cl)cc2)CC1)C(C)=O
InChIKey: ONGBEZQERPDJKG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in rat liver membranes after 120 mins by liquid scintillation counting
Measurement: Ki = 31.8 nM (pChEMBL 7.5)
Descriptors: MW 350.93, ALogP 4.59, HBA 2, HBD 0, PSA 23.55, QED 0.64
Compound (SMILES): O=c1cc(-c2cc(F)cc(F)c2)oc2ccc3ccccc3c12
InChIKey: CYKGZTSFVAXVAL-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate preincubated for 5 mins followed by substrate addition by UV-visible spectrophotometry
Measurement: IC50 = 7670 nM (pChEMBL 5.119999885559082)
Descriptors: MW 308.28, ALogP 4.89, HBA 2, HBD 0, PSA 30.21, QED 0.47
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)N)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O
InChIKey: ICCWQBANNIZSDH-ILMFCTMOSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]-PYY(1 to 36 residues) from human Y1R expressed in BHK-21 cell membranes after 2 hrs by scintillation proximity assay
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 4213.78
Compound (SMILES): CCOc1ccc(/C=C/CN(C)Cc2ccc3c(c2)OCCO3)cc1.Cl
InChIKey: IKAUKAWDYIVFSE-FXRZFVDSSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric method-based pigment inhibition assay
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 339.44, ALogP 4, HBA 4, HBD 0, PSA 30.93, QED 0.76
Compound (SMILES): CC1(C)Oc2cc(NS(=O)(=O)c3ccc(F)cc3Cl)ccc2NC1=O
InChIKey: WWGNBJMKGKFXSN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human His6-tagged BRD4 BD1 (N44 to E168 residues) expressed in Escherichia coli BL21 (DE3) cells using H-SGRGK(Ac)GGK(Ac)GLGK(Ac)GGAK(Ac)RHRK-Biotin-OH as substrate after 2.5 hrs by AlphaScreen assay
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 384.82, ALogP 3.39, HBA 4, HBD 2, PSA 84.5, QED 0.85
Compound (SMILES): COc1ccc(Cl)cc1O[C@H]1CN(S(=O)(=O)c2ccc3c(c2)OCO3)[C@H]1C
InChIKey: JSEMZWQCXWGYNX-VOJFVSQTSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 411.86, ALogP 2.92, HBA 6, HBD 0, PSA 74.3, QED 0.75
Compound (SMILES): Nc1cc(C(F)F)c(-c2nc(N3C4COCC3COC4)nc(N3C4COCC3COC4)n2)cn1
InChIKey: UJRSAEFCIIKXFM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Binding affinity to recombinant human GST-tagged mTOR catalytic domain (1360 to 2549 residues) expressed in baculovirus after 1 hr by TR-FRET displacement assay
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 477.47, ALogP 0.66, HBA 11, HBD 1, PSA 120.98, QED 0.67
Compound (SMILES): CCc1ccc(/C(=N/O)n2c(C)cc(=O)[nH]c2=O)cc1
InChIKey: URWUQSHEIZBAMR-SSZFMOIBSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of thymidine phosphorylase (unknown origin) using thymidine as substrate after 1 hr by spectrophotometric analysis
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 273.29, ALogP 1.09, HBA 5, HBD 2, PSA 87.45, QED 0.37
Compound (SMILES): Cc1cc(C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@@H](C[C@@H]2CCCNC2=O)[C@@H](C#N)OC(=O)NC2CC2)no1
InChIKey: CWTNTKYDSJOZQA-RBPBXQJFSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Enterovirus A71
UniProt: A0A1D8D5K2
Assay: Inhibition of EV71 3C protease expressed in Escherichia coli BL21(DE3) using NMA-IEALFQGPPK(DNP)FR as substrate preincubated for 0.5 hrs followed by substrate addition by fluorescence assay
Measurement: Ki = 6210 nM (pChEMBL 5.210000038146973)
Descriptors: MW 554.58, ALogP 1.65, HBA 8, HBD 4, PSA 175.45, QED 0.32
Compound (SMILES): COc1cc(-c2nc(NCc3ccc(C(=O)NO)cc3)cc3c2[nH]c2ccccc23)cc(OC)c1OC
InChIKey: XVLFDROZMUKWLL-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 = 875 nM (pChEMBL 6.059999942779541)
Descriptors: MW 498.54, ALogP 5.14, HBA 7, HBD 4, PSA 117.73, QED 0.17