lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCC(c2nc(-c3ccc(F)c(NS(C)(=O)=O)c3)c(-c3ccnc(NCC4CC4)n3)s2)CC1
InChIKey: LIGMPEYLZKWWSR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by Q-patch clamp assay
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 516.67, ALogP 4.41, HBA 8, HBD 2, PSA 100.11, QED 0.46
Compound (SMILES): COC(=O)c1ccc([C@H](C)NC(=O)N(C)C2CCN(C3CCc4cc(-c5cc(C)ncn5)ccc43)CC2)c(Cl)c1Cl
InChIKey: TXDARECFEIRNST-JDEXWRGDSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inverse agonist at recombinant human GHSR1a expressed in HEK293 cells assessed as decrease in IP1 accumulation after 1 hr by IP1-d2-based HTRF assay
Measurement: EC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 596.56, ALogP 6.4, HBA 6, HBD 1, PSA 87.66, QED 0.33
Compound (SMILES): FC1(F)CCC(Nc2nc(NC3CCC(F)(F)CC3)nc(-c3cncc(C(F)(F)F)n3)n2)CC1
InChIKey: SUGBJFIPDULVRS-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of DH1 R132H mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 60 mins incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 493.43, ALogP 5.33, HBA 7, HBD 2, PSA 88.51, QED 0.54
Compound (SMILES): O=C(N1CCC=C[C@@H]1COCc1ccccc1)n1ccc(-c2ccc(-c3ccccc3)cc2)n1
InChIKey: XDAUUWOXQDYIGO-HHHXNRCGSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV23
Assay: Inhibition of recombinant human ABHD6 expressed in HEK293 cells by AmplifuTM red dye based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.55, ALogP 6.03, HBA 4, HBD 0, PSA 47.36, QED 0.34
Compound (SMILES): Cc1ccc(-c2cc(N)nn2-c2cc(C(=O)O)ccn2)cc1
InChIKey: RARDAFAMJQBDBC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG tagged JARID1B (2 to 751 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 294.31, ALogP 2.52, HBA 5, HBD 2, PSA 94.03, QED 0.77
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1)NO
InChIKey: JBRXAABLLKSMEZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Arg-His-Lys-Lys(Ac) as substrate preincubated with enzyme followed by substrate addition for 2 hrs and measured for 1.5 hrs at 15 mins time interval by fluorescence assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 518.62, ALogP 4.51, HBA 8, HBD 4, PSA 128.71, QED 0.16
Compound (SMILES): CCNc1cc(Nc2cccc(Cl)c2)ncn1
InChIKey: VKFWUJMFXDWKJK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged human EGFR del 747-750 mutant cytoplasmic domain expressed in baculovirus expression system using FAM-labeled peptide as substrate after 10 mins by mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 248.72, ALogP 3.31, HBA 4, HBD 2, PSA 49.84, QED 0.87
Compound (SMILES): CN1C(=O)C(=NNC(=O)c2ccc(S(N)(=O)=O)cc2)c2ccccc21
InChIKey: FBFHQZQEXHSVOI-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 = 160.9 nM (pChEMBL 6.789999961853027)
Descriptors: MW 358.38, ALogP 0.44, HBA 5, HBD 2, PSA 121.93, QED 0.77
Compound (SMILES): Fc1ccccc1Cn1cnc(-c2cc(-c3nn[nH]c3C(F)(F)F)ccn2)c1
InChIKey: KNEMBLMOWACLIK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG-tagged JARID1B (2 to 751 residues) expressed in baculovirus infected Sf9 cells using H3K4me3-biotin labelled peptide as substrate measured after 30 mins by Lance TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 388.33, ALogP 3.94, HBA 5, HBD 1, PSA 72.28, QED 0.54
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCC(C)(C)C
InChIKey: WKMHEARXBRSJJH-RYPRDGIYSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta-5 using Suc-LLVY-AMC as substrate incubated for 15 mins measured for 45 mins by fluorescence assay
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 729.88, ALogP 4.08, HBA 8, HBD 6, PSA 184.19, QED 0.14
Compound (SMILES): S=C(Nc1ccccc1)N1N=C(c2cccs2)CC1c1ccc2c(c1)OCCO2
InChIKey: DJWUWQKHGCJTLN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant human full length GST-tagged wild type BRAF expressed in baculovirus expression system using recombinant human full length N-terminal His-tagged MEK1 as substrate preincubated for 1 hr followed by substrate addition measured after 25 mins
Measurement: IC50 = 5210 nM (pChEMBL 5.28000020980835)
Descriptors: MW 421.55, ALogP 5.07, HBA 5, HBD 1, PSA 46.09, QED 0.6
Compound (SMILES): COC(=O)c1ccc(Nc2ccc([N+](=O)[O-])c3nonc23)c(-c2ccc(C)cc2)c1
InChIKey: RQIVQXFEBIUJQL-UHFFFAOYSA-N
Target: Protein max (SINGLE PROTEIN), Homo sapiens
UniProt: P61244
Assay: Inhibition of His6-tagged Max (160 amino acids) (unknown origin) assessed as reduction in Max/Max homodimer formation assessed as reduction in Max/Max/DNA ternary complex formation using fluorescently-tagged (FAM) E-Box-containing double-stranded oligonucleotide at by EMSA
Measurement: IC50 = 60600 nM (pChEMBL 4.21999979019165)
Descriptors: MW 404.38, ALogP 4.64, HBA 8, HBD 1, PSA 120.39, QED 0.29
Compound (SMILES): CCNC(=O)NCC1(C)CCc2ccc3ccc(OC)cc3c21
InChIKey: GEPMWQKOJVVCJX-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cell membranes after 120 mins by filter binding method
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 312.41, ALogP 3.37, HBA 2, HBD 2, PSA 50.36, QED 0.91
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCC(=O)N4CCOCC4)c(Cl)c3)ncc2Cl)c1
InChIKey: HQYAORCHFWHEIQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant N-terminal GST-tagged human JAK3 (781 to end residues) 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 = 8.34 nM (pChEMBL 8.079999923706055)
Descriptors: MW 543.41, ALogP 4.63, HBA 8, HBD 3, PSA 117.71, QED 0.33
Compound (SMILES): O=C(c1ccccc1Cl)c1sccc1-c1cccc2ccccc12
InChIKey: OYCQSCPHBYKGHN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H]-T0901317 from recombinant human His-SUMO-tagged RORgamma LBD (265 to 518 residues) expressed in Escherichia coli BL21(DE3) after 1 hr by scintillation proximity assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 348.85, ALogP 6.45, HBA 2, HBD 0, PSA 17.07, QED 0.39
Compound (SMILES): O=C1c2cccc(F)c2C(=O)N1CCCCN1CCN(c2cccc3sccc23)CC1
InChIKey: PWILDKRUNPVJAN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at 5-HT1A receptor (unknown origin) after 60 mins by Ultra lance cAMP assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 437.54, ALogP 4.24, HBA 5, HBD 0, PSA 43.86, QED 0.43
Compound (SMILES): O=C1CCc2cc(C(O)CCN3CCC(c4noc5cc(F)ccc45)CC3)cc3c2N1CC3
InChIKey: UMHCMHNLJIHAIA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from serotonin 5-HT1A receptor in rat brain cortex homogenates incubated for 30 mins by liquid scintillation counting
Measurement: Ki = 29.3 nM (pChEMBL 7.53000020980835)
Descriptors: MW 449.53, ALogP 4.11, HBA 5, HBD 1, PSA 69.81, QED 0.64
Compound (SMILES): Fc1cc(/C=C/c2ccc(N3CCN(CC4CC4)CC3)cc2)cc(-c2ccncc2)c1
InChIKey: RXTZOEXHPODFBT-DAFODLJHSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of recombinant CYP11B1 (unknown origin) expressed in human AD293 cells using 11-deoxycortisol as substrate pretreated for 60 mins followed by substrate addition and measured after 12 hrs by LC/MS analysis
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 413.54, ALogP 5.59, HBA 3, HBD 0, PSA 19.37, QED 0.49
Compound (SMILES): O=c1cc(C(F)(F)F)nc2sc(-c3ccc(OC(F)(F)F)cc3)nn12
InChIKey: CXTMGFVWPPKROS-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: Inhibition of human IAP expressed in COS7 cells preincubated for 5 to 7 mins followed by CDP-star substrate addition measured after 15 to 20 mins by luminescence assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 381.26, ALogP 3.74, HBA 6, HBD 0, PSA 56.49, QED 0.64
Compound (SMILES): C[C@H](Nc1nc(Nc2ccnc(C3(C#N)CC3)c2)nc(-c2cccc(C(F)(F)F)n2)n1)C(F)(F)F
InChIKey: HJCRKYCQHOQKKS-NSHDSACASA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 16 hrs incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry based cofactor depletion assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 494.4, ALogP 5.01, HBA 8, HBD 2, PSA 112.3, QED 0.46
Compound (SMILES): O=C(NCCC1C(=O)Nc2ccccc21)OCc1ccccc1
InChIKey: JXMARPPUCHEAQG-UHFFFAOYSA-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 = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 310.35, ALogP 3.04, HBA 3, HBD 2, PSA 67.43, QED 0.89
Compound (SMILES): Oc1ccc(Cl)c(Nc2nc(SCCN3CCOCC3)nc3c2cnn3CC(Cl)c2ccccc2)c1
InChIKey: UIJQBIDJNBKOKC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity to SRC (unknown origin) assessed as inhibition constant
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 545.5, ALogP 5.33, HBA 9, HBD 2, PSA 88.33, QED 0.17
Compound (SMILES): Cc1cc(-c2cccc3c(Nc4ccccc4)c(N)sc23)ccn1
InChIKey: JIKWEVVFEGVNRQ-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO2 expressed in CHOK1 cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 2 hrs by LC/MS/MS analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 331.44, ALogP 5.6, HBA 4, HBD 2, PSA 50.94, QED 0.51
Compound (SMILES): COc1cc2c(N3CCN(C)CC3)nc(NCCCN3CCN(C)CC3)nc2cc1OCCCN1CCCC1
InChIKey: RBRVGSXZANYOHL-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK-Blue cells assessed as reduction in CL264-induced NF-kappaB levels after 24 hrs by spectrophotometric analysis
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 540.76, ALogP 2.3, HBA 10, HBD 1, PSA 72.47, QED 0.41
Compound (SMILES): Clc1ccccc1CCn1cnc(-c2cc(-c3c[nH]nn3)ccn2)c1
InChIKey: SSFFXSKRQXVLOJ-UHFFFAOYSA-N
Target: Histone lysine demethylase PHF8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPP1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PHF8 expressed in baculovirus infected Sf9 cells using H3K9mel-biotin labelled peptide as substrate measured after 15 mins by Lance TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 350.81, ALogP 3.63, HBA 5, HBD 1, PSA 72.28, QED 0.6
Compound (SMILES): CCC(=O)n1nc(C)c(-c2ccc(Cl)c(Cl)c2)c1N
InChIKey: KTYWQJFYNDDTGG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of recombinant human full-length N-terminal GST-fused/His6-tagged NIK (M1 to P947 residues) expressed in Sf9 insect cells using AKDVDQGSLCTSFVGTLQY peptide as substrate measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 27400 nM (pChEMBL 4.559999942779541)
Descriptors: MW 298.17, ALogP 3.8, HBA 4, HBD 1, PSA 60.91, QED 0.92
Compound (SMILES): c1cc(-c2cnco2)nc(-c2cnc(-c3cccc(-c4cccc(-c5ncc(-c6cccc(-c7cnco7)n6)o5)n4)n3)o2)c1
InChIKey: LMVRDHUJKDYIMS-UHFFFAOYSA-N
Target: Myotonin-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q09013
Assay: Inhibition of DMPK (unknown origin) by ATP competition assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 578.55, ALogP 6.89, HBA 12, HBD 0, PSA 155.68, QED 0.19
Compound (SMILES): O=C(c1ccncc1)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3cnc(C4CC4)cn23)CC1
InChIKey: XSUQLXXEMXFUDK-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of human GluT3 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 472.98, ALogP 4.28, HBA 6, HBD 0, PSA 66.63, QED 0.43
Compound (SMILES): Cc1ccc(CN2CCC(CCNC(=O)/C=C/c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)CC2)cc1
InChIKey: ITOHYYQDWVLDKH-OUKQBFOZSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A using p-tyramine as substrate incubated for 15 mins followed by substrate addition measured for 20 mins by fluorescence assay
Measurement: IC50 = 70100 nM (pChEMBL 4.150000095367432)
Descriptors: MW 490.73, ALogP 6.73, HBA 3, HBD 2, PSA 52.57, QED 0.42
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](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)[C@@H](C)CC
InChIKey: XSGYAONDLYPQGB-HRPSIEBRSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [125I]-PP from human Y4R expressed in CHO-K1 cell membranes after 2 hrs by scintillation proximity assay
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 4272.74
Compound (SMILES): CC(C)(C)Nc1nc(NC(C)(C)C)nc(-c2cccc(C(F)(F)F)n2)n1
InChIKey: GSAWFHLLQMRJAD-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 16 hrs incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry based cofactor depletion assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 368.41, ALogP 4.37, HBA 6, HBD 2, PSA 75.62, QED 0.84
Compound (SMILES): COc1cccc(Nc2cc(Nc3ccc(S(N)(=O)=O)cc3)ncn2)c1
InChIKey: PBVPHWLEVCHIRS-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P21860
Assay: Inhibition of recombinant human GST-tagged EGFR L858R mutant cytoplasmic domain expressed in baculovirus expression system using FAM-labeled peptide as substrate after 10 mins by mobility shift assay
Measurement: IC50 = 1847 nM (pChEMBL 5.730000019073486)
Descriptors: MW 371.42, ALogP 2.62, HBA 7, HBD 3, PSA 119.23, QED 0.61
Compound (SMILES): Cn1cnc(-c2cc(-c3nn[nH]n3)ccn2)c1-c1ccc(F)c2ccccc12
InChIKey: QYGSSBGCBQNYDV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: JMJD2C Assay: The ability of test compounds to inhibit the activity of JMJD2C was determined in 384-well plate format under the following reaction conditions: 0.3 nM JMJD2C, 300 nM H3K9me3-biotin labeled peptide (Anaspec cat #64360), 2 μM alpha-ketoglutaric acid in assay buffer of 50 mM HEPES, pH7.3, 0.005% Brij35, 0.5 mM TCEP, 0.2 mg/ml BSA, 50 μM sodium L-ascorbate, and 2 μM ammonium iron(II) sulfate. Reaction product was determined quantitatively by TR-FRET after the addition of detection reagent Phycolink Streptavidin-allophycocyanin (Prozyme) and Europium-anti-di-methylated histone H3 lysine 9 (H3K9me2) antibody (PerkinElmer) in the presence of 5 mM EDTA in LANCE detection buffer (PerkinElmer) at a final concentration of 50 nM and 1 nM, respectively.The assay reaction was initiated by the following: 2 μl of the mixture of 900 nM H3K9me3-biotin labeled peptide and 6 μM alpha-ketoglutaric acid with 2 μl of 11-point serial diluted inhibitor in 3% DMSO were added to each well of the plate, followed by the addition of 2 μl of 0.9 nM JMJD2C to initiate the reaction. The reaction mixture was incubated at room temperature for 30 minutes, and terminated by the addition of 6 μl of 5 mM EDTA in LANCE detection buffer containing 100 nM Phycolink Streptavidin-allophycocyanin and 2 nM Europium-anti-H3K9me2 antibody. Plates were read by EnVisionMultilabel Reader in TR-FRET mode (excitation at 320 nm, emission at 615 nm and 665 nm) after 1 hour incubation at room temperature. A ratio was calculated (665/615) for each well and fitted to determine inhibition constant (IC50).
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 371.38, ALogP 3.62, HBA 6, HBD 1, PSA 85.17, QED 0.52
Compound (SMILES): CC1=Nc2ccc(-c3nc(Nc4ccc(C5CCNCC5)cn4)ncc3F)cc2C12CCCC2
InChIKey: KMHNZVWSMBCPMT-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of CDK6/Cyclin-D3 (unknown origin) using histoneH1 as substrate after 90 mins by ADP-Glo assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 456.57, ALogP 5.81, HBA 6, HBD 2, PSA 75.09, QED 0.52
Compound (SMILES): COc1ccc(C(=O)c2cn(CC3CCOCC3)c3ccc(O)cc23)cc1
InChIKey: UGFTVZGGGIPQOQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at N-terminal HA-tagged human CB2 receptor expressed in HEK293 cells transfected with YFP-Epac-RLuc assessed as decrease in forskolin-stimulated cAMP level by BRET assay
Measurement: EC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 365.43, ALogP 4.01, HBA 5, HBD 1, PSA 60.69, QED 0.69
Compound (SMILES): N#CN[C@H]1CCOc2ccc(-c3ncnc4[nH]ccc34)cc21
InChIKey: XUOPPKZGCWSZIU-ZDUSSCGKSA-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 1 mM ATP concentration by coupled PK/LDH assay
Measurement: IC50 = 781 nM (pChEMBL 6.110000133514404)
Descriptors: MW 291.31, ALogP 2.52, HBA 5, HBD 2, PSA 86.62, QED 0.56
Compound (SMILES): O=C(c1ccccc1)N1CCC[C@@H](n2cnc(-c3cc(-c4nn[nH]c4C(F)(F)F)ccn3)c2)C1
InChIKey: JSHYFCYPEAAONQ-QGZVFWFLSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of recombinant human N-terminal GST-tagged JMJD2C (2 to 372 residues) expressed in baculovirus infected Sf9 cells using H3K9me3-biotin labelled peptide as substrate measured after 30 mins by Lance TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.46, ALogP 4.23, HBA 6, HBD 1, PSA 92.59, QED 0.49
Compound (SMILES): Cc1cc(-c2ccc(F)c(F)c2F)c(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)cc1C(F)(F)F
InChIKey: XTTNQXBGYDONLH-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O08858
Assay: Antagonist activity at mouse SSR5 expressed in CHOK1 cells assessed as inhibition of forskolin-induced cAMP accumulation preincubated for 15 mins followed by forskolin addition measured after 1 hr by LANCE assay
Measurement: IC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 578.51, ALogP 6.79, HBA 4, HBD 1, PSA 70.08, QED 0.27
Compound (SMILES): O=C(O)c1ccnc(-n2ccc(Cc3ccccc3)n2)c1
InChIKey: UEFZTBOXYTUEQA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of recombinant human N-terminal GST-tagged JMJD2C (2 to 372 residues) expressed in baculovirus infected sf9 cells using H3K9me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 279.3, ALogP 2.56, HBA 4, HBD 1, PSA 68.01, QED 0.8
Compound (SMILES): Cc1cc(C)n(C(=O)c2ccc3ccccc3c2)n1
InChIKey: XRQIAALWJHJSBJ-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human NPP1 expressed in COS7 cells using p-nitrophenyl-5'-thymidine monophosphate as substrate preincubated for 5 to 10 mins followed by substrate addition measured after 35 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 250.3, ALogP 3.34, HBA 3, HBD 0, PSA 34.89, QED 0.66
Compound (SMILES): c1cc(-c2ncc(-c3ccc(-c4cnco4)cn3)o2)nc(-c2ncc(-c3ccc(-c4cnco4)cn3)o2)c1
InChIKey: FZMULGSCSMOHRS-UHFFFAOYSA-N
Target: Myotonin-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q09013
Assay: Inhibition of DMPK (unknown origin) by ATP competition assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 501.46, ALogP 5.83, HBA 11, HBD 0, PSA 142.79, QED 0.27
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2ccc(OCCOc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)nc2)cc1
InChIKey: CEULGBOLQRVNEE-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human FLAG-tagged HDAC3 expressed in HEK293T cells using acetylated lysine side chain as substrate after 1 hr by colorimetric detection based assay
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 660.67, ALogP 3.25, HBA 12, HBD 3, PSA 211.91, QED 0.09
Compound (SMILES): COc1cccc(-c2cnc(-c3ccc(S(N)(=O)=O)cc3)[se]2)c1
InChIKey: SICIBEVTTATEAR-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 359.5 nM (pChEMBL 6.440000057220459)
Descriptors: MW 393.33
Compound (SMILES): Cc1nc(C)c(Cn2c(=O)n(C)c(=O)c3cc(S(=O)(=O)NC4(C)CC4)ccc32)s1
InChIKey: NMGNSNUSOVFCDS-UHFFFAOYSA-N
Target: ADP-ribosylhydrolase ARH3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NX46
Assay: ARH3 Assay: ARH3 In vitro selectivity assays were conducted in a total volume of 15 ul in a standard 384 well format. 5 ul of Human Full Length ARH3 (Enzo Life Sciences: ALX-201-292), used at a final reaction concentration of 17.5 nM, was added to 5 ul of Ribosylated PARP substrate (also produced internally by Astra Zeneca) at final reaction concentration of 4.5 nM in assay buffer (50 mM Tris pH7.4, 0.1 mg/ml BSA, 3 mM EDTA, 0.4 mM EGTA, 1 mM DTT, 0.01% Tween 20, 50 mM KCl). The reaction was incubated at room temperature for 30 minutes and then 5 ul detection reagent was added. Detection Reagent consists of 42 nM MAb Anti-6HIS XL665 (CisBio: 61HISXLB) and 2.25 nM Streptavidin Europium Cryptate (CisBio: 610SAKLB), both at 3× working stock concentrations (final concentrations of 14 nM and 0.75 nM respectively), in a detection buffer of 50 mM Tris pH7.4, BSA at 0.1 mg/ml and KF at 100 mM. Following incubation at room temperature for 60 minutes in the dark, TR-FRET signal was measured at Ex 340 and Em 665 and Em 620. A ratio was calculated as Em665/EM620×104 for each well and used to calculate percent inhibition for test compounds.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 434.54, ALogP 1.65, HBA 8, HBD 1, PSA 103.06, QED 0.66
Compound (SMILES): c1ccc2c(c1)CC(Cn1cnc(-c3cc(-c4nn[nH]n4)ccn3)c1)C2
InChIKey: AEINLPGZMRICQO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: JMJD2C Assay: The ability of test compounds to inhibit the activity of JMJD2C was determined in 384-well plate format under the following reaction conditions: 0.3 nM JMJD2C, 300 nM H3K9me3-biotin labeled peptide (Anaspec cat #64360), 2 μM alpha-ketoglutaric acid in assay buffer of 50 mM HEPES, pH7.3, 0.005% Brij35, 0.5 mM TCEP, 0.2 mg/ml BSA, 50 μM sodium L-ascorbate, and 2 μM ammonium iron(II) sulfate. Reaction product was determined quantitatively by TR-FRET after the addition of detection reagent Phycolink Streptavidin-allophycocyanin (Prozyme) and Europium-anti-di-methylated histone H3 lysine 9 (H3K9me2) antibody (PerkinElmer) in the presence of 5 mM EDTA in LANCE detection buffer (PerkinElmer) at a final concentration of 50 nM and 1 nM, respectively.The assay reaction was initiated by the following: 2 μl of the mixture of 900 nM H3K9me3-biotin labeled peptide and 6 μM alpha-ketoglutaric acid with 2 μl of 11-point serial diluted inhibitor in 3% DMSO were added to each well of the plate, followed by the addition of 2 μl of 0.9 nM JMJD2C to initiate the reaction. The reaction mixture was incubated at room temperature for 30 minutes, and terminated by the addition of 6 μl of 5 mM EDTA in LANCE detection buffer containing 100 nM Phycolink Streptavidin-allophycocyanin and 2 nM Europium-anti-H3K9me2 antibody. Plates were read by EnVisionMultilabel Reader in TR-FRET mode (excitation at 320 nm, emission at 615 nm and 665 nm) after 1 hour incubation at room temperature. A ratio was calculated (665/615) for each well and fitted to determine inhibition constant (IC50).
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 343.39, ALogP 2.54, HBA 6, HBD 1, PSA 85.17, QED 0.62
Compound (SMILES): FC1(F)CCC(Nc2nc(NC3CCC(F)(F)CC3)nc(-n3cc(Cl)cn3)n2)CC1
InChIKey: QSWMJNNVEMLNDB-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of DH1 R132H mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 60 mins incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 447.87, ALogP 4.69, HBA 7, HBD 2, PSA 80.55, QED 0.65
Compound (SMILES): CCN(C)Cc1nc2c(N)nc3cc(-c4cc[nH]n4)ccc3c2[nH]1
InChIKey: XLPKRTFRNZBWEF-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at TLR8 (unknown origin) expressed in HEK-Blue cells
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 321.39, ALogP 2.54, HBA 5, HBD 3, PSA 99.51, QED 0.54
Compound (SMILES): CC[C@@H](Oc1nc(Oc2cc(C)cc(-c3cccc(CN)c3)c2)c(F)cc1F)C(=O)O
InChIKey: CVNXUNVHFJANHX-HXUWFJFHSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 428.44, ALogP 4.83, HBA 5, HBD 2, PSA 94.67, QED 0.53
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3cc4ccccc4s3)cc2)[C@H]1NC(C)=O
InChIKey: DSRHDFMYUHIMKS-BXTSTYNKSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: A5Z252
Assay: Inhibition of Influenza A virus A/Anhui/1/2005(H5N1) neuraminidase N1 H274Y mutant 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 = 27003.33 nM (pChEMBL 4.570000171661377)
Descriptors: MW 506.67, ALogP 5.52, HBA 5, HBD 3, PSA 87.66, QED 0.34
Compound (SMILES): Cc1c(C(=O)NCCCN2CCOCC2)cn2ncnc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c12
InChIKey: UEPPBJWMOQEIAS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 633.66, ALogP 3.92, HBA 9, HBD 3, PSA 139.19, QED 0.17
Compound (SMILES): CNc1ncc(C(=O)NCc2ccc(OC)c(OC)c2)c2nc(-c3ccco3)nn12
InChIKey: CJWPDQKJIQQPSQ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cell membranes assessed as inhibition of NECA-stimulated adenylyl cyclase activity by [alpha-32P]ATP based assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 408.42, ALogP 2.37, HBA 9, HBD 2, PSA 115.81, QED 0.48
Compound (SMILES): Cn1cnc(-c2cc(C(=O)O)ccn2)c1-c1ccc2cc[nH]c2c1
InChIKey: YSKDANZJZJAOHN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of recombinant human N-terminal GST-tagged JMJD2C (2 to 372 residues) expressed in baculovirus infected sf9 cells using H3K9me3-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 318.34, ALogP 3.33, HBA 4, HBD 2, PSA 83.8, QED 0.61
Compound (SMILES): O=C(CCCN1CCN(c2nsc3ccccc23)CC1)c1cc2c3c(c1)CCN3C(=O)CC2
InChIKey: IHHRRXJIAPKDJR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]-ketanserine from serotonin 5-HT2A receptor in rat brain cortex homogenates incubated for 30 mins by liquid scintillation counting
Measurement: Ki = 50.3 nM (pChEMBL 7.300000190734863)
Descriptors: MW 460.6, ALogP 3.92, HBA 6, HBD 0, PSA 56.75, QED 0.52
Compound (SMILES): Nc1oc2c(C3CCCCC3)nccc2c1Nc1ccc(F)c(Cl)c1
InChIKey: IUXCTLBDXIQRBV-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO2 expressed in CHOK1 cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 2 hrs by LC/MS/MS analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 359.83, ALogP 5.99, HBA 4, HBD 2, PSA 64.08, QED 0.6
Compound (SMILES): CC1(C)Cc2cccc(COc3ccnn3-c3cc(C(=O)O)ccn3)c2O1
InChIKey: XUYSGGCAQKHJKY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of recombinant human N-terminal GST-tagged JMJD2C (2 to 372 residues) expressed in baculovirus infected sf9 cells using H3K9me3-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 365.39, ALogP 3.26, HBA 6, HBD 1, PSA 86.47, QED 0.75
Compound (SMILES): N[C@H]1C[C@@H]1c1ccc(Br)cc1
InChIKey: XRLLHILOPOQXRW-BDAKNGLRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by fluorescence polarization assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 212.09, ALogP 2.26, HBA 1, HBD 1, PSA 26.02, QED 0.76
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2OC)[nH]c2c1cc(O)c1ccccc12
InChIKey: FXSHPCFORZZMRQ-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in microsomal membranes isolated from IL-1beta-stimulated human A549 cells preincubated for 15 mins followed by PGH2 addition measured after 1 mins by RP-HPLC analysis
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 361.4, ALogP 4.88, HBA 4, HBD 2, PSA 71.55, QED 0.51
Compound (SMILES): Fc1cc(F)cc(Nc2nc(NC3CCC(F)(F)CC3)nc(-c3nc(F)ccc3F)n2)c1
InChIKey: KQPYGTOTVLIIEB-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 16 hrs incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry based cofactor depletion assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 454.38, ALogP 5.22, HBA 6, HBD 2, PSA 75.62, QED 0.41
Compound (SMILES): CCCCCc1cc2c(c(OS(=O)(=O)c3ccc(C)cc3)c1)[C@H]1[C@@H](CC=C(C)[C@@H]1OO)C(C)(C)O2
InChIKey: JNXURFYVNRWGOD-JBBQQGGESA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from recombinant human full length CB2 receptor expressed in HEK293 cell membranes after 90 mins by topcount method
Measurement: IC50 = 851 nM (pChEMBL 6.070000171661377)
Descriptors: MW 500.66, ALogP 6.57, HBA 6, HBD 1, PSA 82.06, QED 0.15
Compound (SMILES): CS(=O)(=O)Nc1nnc2cc(OCC34CC5CC(CC(C5)C3)C4)c(Cl)cn12
InChIKey: KFMPJPLODWMESO-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of inactivated state of recombinant human NaV1.7 R1602A mutant expressed in HEK293 cell membranes coexpressing Nav beta1 subunit assessed as decrease in sodium current amplitude at -60 mV holding potential after 20 mins by Qube384 automated voltage clamp method
Measurement: IC50 = 7330 nM (pChEMBL 5.130000114440918)
Descriptors: MW 410.93, ALogP 3.35, HBA 6, HBD 1, PSA 85.59, QED 0.82
Compound (SMILES): COc1cccc(C(=O)Nc2cc(-c3ccncc3)c[nH]c2=O)c1
InChIKey: QYZVFUMRAFRVLT-UHFFFAOYSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQS7
Assay: Inhibition of human full length N-terminal GST-tagged Aurora B (1 to 344 end residues)/His-tagged INCENP (803 to 918 end residues) expressed in baculovirus expression system using fluorescence-labeled FL-Peptide 21 as substrate after 60 mins in presence of ATP by fluorescence assay based Cheng-Prusoff equation analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 321.34, ALogP 2.7, HBA 4, HBD 2, PSA 84.08, QED 0.77
Compound (SMILES): FC1(F)CC2(CC(Nc3nc(NC4CC5(C4)CC(F)(F)C5)nc(-c4cccc(Cl)n4)n3)C2)C1
InChIKey: PBFHHOMGSNGWEC-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of DH1 R132H mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 60 mins incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 482.91, ALogP 5.57, HBA 6, HBD 2, PSA 75.62, QED 0.43
Compound (SMILES): O=C(O)c1ccnc(-c2cn(CCN(Cc3ccc(Cl)c(Cl)c3)C3CC3)cn2)c1
InChIKey: BBESHVKYJDBNOB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of recombinant human N-terminal GST-tagged JMJD2C (2 to 372 residues) expressed in baculovirus infected sf9 cells using H3K9me3-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 431.32, ALogP 4.61, HBA 5, HBD 1, PSA 71.25, QED 0.56
Compound (SMILES): Cc1[nH]nc(N)c1-c1cccc(Br)c1
InChIKey: ZKGMEKBNNPAEPX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of recombinant human full-length N-terminal GST-fused/His6-tagged NIK (M1 to P947 residues) expressed in Sf9 insect cells using AKDVDQGSLCTSFVGTLQY peptide as substrate measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 252.12, ALogP 2.73, HBA 2, HBD 2, PSA 54.7, QED 0.82
Compound (SMILES): Nc1oc2cnccc2c1Nc1cccc(I)c1
InChIKey: NROUPUHKAZVXCB-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO2 expressed in CHOK1 cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 2 hrs by LC/MS/MS analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 351.15, ALogP 3.76, HBA 4, HBD 2, PSA 64.08, QED 0.69
Compound (SMILES): COC(=O)NCC1CCc2ccc3ccc(OC)cc3c21
InChIKey: ZWIINAHLXVGYLK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-mesulergine from human 5-HT2C receptor expressed in CHO cell membranes after 60 mins by TopCount scintillation counting method
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 285.34, ALogP 3.23, HBA 3, HBD 1, PSA 47.56, QED 0.94
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2OCc2ccc(Cl)c(Cl)c2)c1
InChIKey: WBQBJTNMBDYBHL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of recombinant human N-terminal GST-tagged JMJD2C (2 to 372 residues) expressed in baculovirus infected sf9 cells using H3K9me3-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 364.19, ALogP 3.85, HBA 5, HBD 1, PSA 77.24, QED 0.74
Compound (SMILES): CCOc1ccnc(COc2ccc(C(C)=O)cc2-c2ccc3c(c2)CCNCC3)c1
InChIKey: HFPHJFBAGWOOFH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human Ramos B cells assessed as reduction in anti-human IgM Fab2 fragment-induced ERK phosphorylation preincubated for 30 mins followed by IgM stimulation for 2 hrs by electro-chemiluminescence assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 416.52, ALogP 4.62, HBA 5, HBD 1, PSA 60.45, QED 0.57
Compound (SMILES): Cc1cc(-c2nccc3c(Nc4cccc(Cl)c4)c(N)oc23)ccn1
InChIKey: OEZMYBWVEZJDEH-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO2 expressed in CHOK1 cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 2 hrs by LC/MS/MS analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 350.81, ALogP 5.18, HBA 5, HBD 2, PSA 76.97, QED 0.53
Compound (SMILES): O=S1(=O)C=C(Sc2nnc(C3CCCCC3)o2)c2ccccc21
InChIKey: JEMFBNXWGQFGEB-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of recombinant human His-tagged IMPDH2 expressed in Escherichia coli BL21 (DE3) using IMP as substrate in presence of NAD
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 348.45, ALogP 4, HBA 6, HBD 0, PSA 73.06, QED 0.83
Compound (SMILES): CCN1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3sccc3C)N2C1=O
InChIKey: ZJCXRZRYBPCBNM-RDJZCZTQSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PDE2A (2 to 941 residues) expressed in baculovirus infected sf9 cells using FAM-cyclic-3',5-AMP as substrate after 1 hr by fluorescence polarization assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 365.46, ALogP 3.84, HBA 3, HBD 1, PSA 56.41, QED 0.7
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1cc(Br)ccc1O
InChIKey: GDZPZYUVBKOIOI-UHFFFAOYSA-N
Target: Thiosulfate sulfurtransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16762
Assay: Inhibition of refolded rhodanese (unknown origin) preincubated with Escherichia coli GroEL/GroES for 60 mins in absence of compound followed by compound addition by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.58, ALogP 4.06, HBA 2, HBD 2, PSA 49.33, QED 0.87
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccc(F)n3)ccc1Oc1cnc(-c3ccnc(F)c3)cc12
InChIKey: DZCDXEUMHLFNQV-DEOSSOPVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing APPSW assessed as reduction in Abeta40 level measured after overnight incubation by sandwich ELISA
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 443.41, ALogP 4.18, HBA 7, HBD 1, PSA 95.51, QED 0.47
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)c(=O)n(CCC)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: VNTCTQSZRPNAAH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR kinase domain (unknown origin) expressed using baculovirus expression system incubated for 1 hr using Poly(Glu,Tyr) 4:1 by ELISA method
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 570.65, ALogP 2.98, HBA 11, HBD 2, PSA 126.62, QED 0.23
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OCC(=O)NCCCNC3CCCCC3)cc2)n(CCC)c1=O
InChIKey: NKNOFMSKYVRLEL-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-602 from human adenosine A2B receptor expressed in CHO cell membranes
Measurement: Ki = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 607.8, ALogP 3.44, HBA 10, HBD 2, PSA 115.42, QED 0.25
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H](C=O)O[C@@H](C=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIKey: ZOSTZYMLOPBGQI-NKWVEPMBSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Uncompetitive-inhibition of recombinant human N-terminal His-tagged soluble NPP1 (Val191 to Leu591 residues) expressed in mouse NSO cells using ATP as substrate by capillary electrophoresis method
Measurement: Ki = 6820 nM (pChEMBL 5.170000076293945)
Descriptors: MW 505.17, ALogP -0.97, HBA 14, HBD 5, PSA 272.81, QED 0.17
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCCCC4)cc3)n2)cc1)NO
InChIKey: FBOSGXMDCDWJBK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Arg-His-Lys-Lys(Ac) as substrate preincubated with enzyme followed by substrate addition for 2 hrs and measured for 1.5 hrs at 15 mins time interval by fluorescence assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 516.65, ALogP 5.66, HBA 7, HBD 4, PSA 119.48, QED 0.14
Compound (SMILES): COc1cc2ncnc(N3CCC(CN4Cc5ccccc5NC4=O)CC3)c2cc1OC
InChIKey: GWXCGEJJQFHPPA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) at 10 uM relative to control
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 433.51, ALogP 3.91, HBA 6, HBD 1, PSA 79.82, QED 0.66
Compound (SMILES): CNc1ncc(C(=O)OCc2ccc(Cl)cc2)c2nc(-c3ccco3)nn12
InChIKey: PRAKMCYPZSLRMB-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cell membranes assessed as inhibition of NECA-stimulated adenylyl cyclase activity by [alpha-32P]ATP based assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 383.8, ALogP 3.44, HBA 8, HBD 1, PSA 94.55, QED 0.53
Compound (SMILES): O=c1cc(Sc2cccc(-c3cccc(F)c3)c2)[nH]c(=O)n1O
InChIKey: AAYAGLDVWRKOPN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV integrase strand transfer activity using 5'-biotin/3'-Cy5-labeled DNA substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by HTS assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 330.34, ALogP 2.73, HBA 5, HBD 2, PSA 75.09, QED 0.57
Compound (SMILES): CC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3Cl)nc3cnc(C4CC4)cn23)CC1
InChIKey: VKFLLNZFXUXORW-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of human GluT3 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 444.37, ALogP 4.24, HBA 5, HBD 0, PSA 53.74, QED 0.6
Compound (SMILES): Nc1oc2c(-c3ccncc3)nccc2c1Nc1cccc(Cl)c1
InChIKey: FFYPATLVUSCATD-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO2 expressed in CHOK1 cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 2 hrs by LC/MS/MS analysis
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 336.78, ALogP 4.87, HBA 5, HBD 2, PSA 76.97, QED 0.56
Compound (SMILES): COc1cc2c3c(c1OC)-c1ccccc1[C@@H](O)[C@@H]3NCC2
InChIKey: KFMXRGXNQZECTP-IAGOWNOFSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [3H]-CGP-12177 from human beta3-adrenergic receptor
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 297.35, ALogP 2.6, HBA 4, HBD 2, PSA 50.72, QED 0.89
Compound (SMILES): O=Cc1ccc2cccc(C(=O)Nc3ccc(C(F)(F)F)cc3)c2n1
InChIKey: VQSMKZNBVWSXRN-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of wild type non-phosphorylated N-terminal His6-tagged FGFR4 (G442 to E753 residues) (unknown origin) expressed in sf9 cells using 5-Fluo-Ahx-KKKKEEIYFFFG-NH2 as substrate after 60 mins by microfluidic mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.29, ALogP 4.32, HBA 3, HBD 1, PSA 59.06, QED 0.72
Compound (SMILES): COc1c(C(=O)CC(=O)c2ccccc2)ccc2occc12
InChIKey: XTLSKKJNOIMMBK-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 expressed in HEK293 cells using 3-cyano-7-ethoxycoumarin substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence assay relative to control
Measurement: IC50 = 3160 nM (pChEMBL 5.5)
Descriptors: MW 294.31, ALogP 3.9, HBA 4, HBD 0, PSA 56.51, QED 0.53
Compound (SMILES): CC(=O)N1CCN(c2ccc(/C=C/c3cc(F)cc(-c4cccnc4)c3)cc2)CC1
InChIKey: YFSDSNCCBLHWSK-SNAWJCMRSA-N
Target: Steroid 21-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P08686
Assay: Inhibition of recombinant CYP21 (unknown origin) expressed in human AD293 cells using 17alpha-hydroxyprogesterone as substrate pretreated for 60 mins followed by substrate addition and measured after 45 mins by LC/MS analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 401.49, ALogP 4.73, HBA 3, HBD 0, PSA 36.44, QED 0.59
Compound (SMILES): COc1cc(C)nn1-c1cc(C(=O)O)ccn1
InChIKey: PXPKNVPANSVBHA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of recombinant human N-terminal GST-tagged JMJD2C (2 to 372 residues) expressed in baculovirus infected sf9 cells using H3K9me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 233.23, ALogP 1.28, HBA 5, HBD 1, PSA 77.24, QED 0.86
Compound (SMILES): COc1ccc(COC(=O)[C@H]2[C@@H](c3ccccc3)[C@H](C(=O)O)[C@@H]2c2ccccc2)cc1
InChIKey: AZEQYNNFUZBSPP-ZJZGAYNASA-N
Target: Fatty acid-binding protein, brain (SINGLE PROTEIN), Homo sapiens
UniProt: O15540
Assay: Displacement of ANS from recombinant human N-terminal His-tagged FABP7 expressed in Escherichia coli BL21(DE3) after 20 mins by fluorescence assay
Measurement: Ki = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 416.47, ALogP 4.64, HBA 4, HBD 1, PSA 72.83, QED 0.57