lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)c1cn(CCCCc2ccc(NC(=O)Cc3cc(OCC(F)(F)F)ccn3)nn2)nn1
InChIKey: AUALMNZWHQWIDX-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of recombinant human GLS1 using glutamine as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins by glutamate oxidase/horseradish peroxidase-coupled Amplex UltraRED reagent based fluorescence assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 492.46, ALogP 1.97, HBA 9, HBD 2, PSA 136.81, QED 0.39
Compound (SMILES): C=C(Cl)C(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3Cl)ncc2Cl)c1
InChIKey: QCVDNFRXLOQNGM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) in presence of ATP preincubated 5 mins measured for 30 mins by detection reagent based HTRF analysis
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 560.87, ALogP 5.63, HBA 7, HBD 3, PSA 102.49, QED 0.32
Compound (SMILES): O=C(Oc1ccc(-c2cc(=O)c3c(O)cc(OC(=O)N4CCCC4)cc3o2)cc1)N1CCCC1
InChIKey: JYEGTFAZVTYFGU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex AChE using acetylthiocholine iodide as substrate measured after 15 mins by Ellman's method
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 464.47, ALogP 4.35, HBA 7, HBD 1, PSA 109.52, QED 0.61
Compound (SMILES): C[C@H](NC(=O)Cn1nc2ccccn2c1=O)c1cnc(C(F)(F)F)nc1
InChIKey: UOGMOXONVYAGAP-VIFPVBQESA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 >= 100 nM (pChEMBL 7)
Descriptors: MW 366.3, ALogP 1.18, HBA 7, HBD 1, PSA 94.18, QED 0.75
Compound (SMILES): CNc1cc(C)nc(Nc2ccc(OC(F)(F)F)c(C3=CCNCCC3)c2)n1
InChIKey: LHDLQOMTPZHHGF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition G9a (unknown origin)
Measurement: IC50 = 853 nM (pChEMBL 6.070000171661377)
Descriptors: MW 393.41, ALogP 4.24, HBA 6, HBD 3, PSA 71.1, QED 0.71
Compound (SMILES): CCC(C)c1ccc(NC(=O)CCCCN2CCN(c3ccccc3OC)CC2)cc1.Cl
InChIKey: OPVMQLZTEHBYDT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cells measured after 1 hr by microbeta counting method
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 423.6, ALogP 5.14, HBA 4, HBD 1, PSA 44.81, QED 0.54
Compound (SMILES): CCn1c(C(=O)O)cc2ccc(N3CCC(F)(COCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)CC3)cc21
InChIKey: IXKMCHDZCOCWOY-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR LBD assessed as induction of biotinylated coactivator SRC-1 peptide recruitment measured after 2 hrs by streptavidin-conjugated AlphaScreen assay
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 586.49, ALogP 7.72, HBA 6, HBD 1, PSA 80.73, QED 0.22
Compound (SMILES): COCCNc1cc(NC(=O)N2CCCc3cc(-n4cnc(C)c4)c(C=O)nc32)ncc1C#N
InChIKey: OJVYQBCUCNUOGS-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q03142
Assay: Inhibition of FGFR4 in mouse BAF3 cells assessed as decrease in FGFR4 phosphorylation incubated for 40 mins
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 460.5, ALogP 2.7, HBA 9, HBD 2, PSA 138.06, QED 0.41
Compound (SMILES): CC1=C(C(=O)CC(C)C)C(c2ccoc2)NC(=O)N1
InChIKey: QQBWLHPDZRTKQS-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cell membranes incubated for 30 mins by scintillation counting method
Measurement: Ki = 1008 nM (pChEMBL 6)
Descriptors: MW 262.31, ALogP 2.52, HBA 3, HBD 2, PSA 71.34, QED 0.88
Compound (SMILES): NCCCCNC(=O)c1ccccc1-c1cncc(C(=O)NCCCN2CCCC2)c1
InChIKey: BGNFVKLHIDCADM-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of SMYD2 (unknown origin) transfected in human U2OS cells assessed as inhibition of methylation of monomethyl p53 peptide incubated for 24 hrs by immunofluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 423.56, ALogP 2.43, HBA 5, HBD 3, PSA 100.35, QED 0.48
Compound (SMILES): Cc1ccc2c(c1)N=C(C1=C[C@H](C)N(C)CC1)c1cc(F)ccc1N2
InChIKey: QEXGERZWQAGIRZ-AWEZNQCLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 335.43, ALogP 4.96, HBA 3, HBD 1, PSA 27.63, QED 0.8
Compound (SMILES): O=C(NCc1ccc(C(O)CO)cc1)Nc1cc(Cl)c(-c2ccccc2OC(F)(F)F)c(Cl)c1
InChIKey: YMQFGTUFDCDLOO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORgammat assessed as inhibition of N-terminal biotinylated co-activator SRC1 recruitment measured after 60 mins by FRET assay
Measurement: IC50 = 584.3 nM (pChEMBL 6.230000019073486)
Descriptors: MW 515.32, ALogP 5.91, HBA 4, HBD 4, PSA 90.82, QED 0.32
Compound (SMILES): CCCCCCCCn1c2ccc(C(C)=O)cc2c2cc(C(=O)/C=C/c3ccc(OC)cc3)ccc21
InChIKey: FBMUCAGIWZIZIC-XDHOZWIPSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease assessed as reduction in ammonia production using urea as substrate incubated for 15 mins by indophenol method
Measurement: IC50 = 6880 nM (pChEMBL 5.159999847412109)
Descriptors: MW 481.64, ALogP 8.26, HBA 4, HBD 0, PSA 48.3, QED 0.12
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)O)c1ccc(SC(F)(F)F)cc1
InChIKey: SJNORSCSYBVTJJ-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P57789
Assay: Activation of human TREK2 by thallium flux mobilization assay
Measurement: EC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 375.75, ALogP 4.9, HBA 3, HBD 2, PSA 66.4, QED 0.75
Compound (SMILES): Cn1nc(-c2ccc(OCC3CCNCC3)c(F)c2)c2cnc(N)nc21
InChIKey: BISUVPPEXVSXQF-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: P58681
Assay: Antagonist activity at TLR7 in mouse splenocytes assessed as inhibition of ssRNA40-induced IL6 production
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 356.41, ALogP 2.13, HBA 7, HBD 2, PSA 90.88, QED 0.74
Compound (SMILES): CCC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(N6CCCCC6)nccc5[nH]4)c3c2)c1
InChIKey: OGJUIDXOJFLVRZ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 465.56, ALogP 5.51, HBA 5, HBD 3, PSA 102.59, QED 0.32
Compound (SMILES): Cc1nc2c(s1)N(C)c1nc(Nc3ccc4c(c3)CCC(=O)N4)ncc1N(C)C2=O
InChIKey: IOKBJWNNUHKLOV-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of Focal adhesion kinase (unknown origin) using Tyr 07 peptide substrate incubated for 60 mins at room temperature followed by 60 mins development reaction measured fluorescence by Z-LYTE assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 421.49, ALogP 3.23, HBA 8, HBD 2, PSA 103.35, QED 0.65
Compound (SMILES): COc1ccc(-c2cn(C(=O)NCCCCc3ccccc3)c(=O)o2)cc1
InChIKey: KWYJPXOTHJCLSG-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of human acid ceramidase using N-lauroyl ceramide incubated for 1 hr by LC/MS analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 366.42, ALogP 3.7, HBA 5, HBD 1, PSA 73.47, QED 0.65
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)nc(N2CCC3(CC3)C2)n1
InChIKey: CYHXCLUPJDLMGG-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant human His-tagged KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and measured after 15 mins by ADP-Glo kinase assay
Measurement: IC50 = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 540.69, ALogP 3.14, HBA 8, HBD 3, PSA 127.76, QED 0.47
Compound (SMILES): N#Cc1ccc(Nc2nccc([C@@H](O)c3ccc(-c4ccc(C#N)cc4)cc3Cl)n2)cc1
InChIKey: LRGUYOVPBIAHKP-DEOSSOPVSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of reverse transcriptase L100I mutant in HIV-1 3B infected in human MT4 cells assessed as reduction in virus-induced cytopathic effect incubated for 5 days by MTT assay
Measurement: EC50 = 52.5 nM (pChEMBL 7.28000020980835)
Descriptors: MW 437.89, ALogP 5.37, HBA 6, HBD 2, PSA 105.62, QED 0.43
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)C(C)c4nnc(-c5ccc(F)cc5)o4)cc3F)ccnc2cc1OCCCN1CCC(C)CC1
InChIKey: UHXDASISMPMKEV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human N-terminal GST-fused Axl cytoplasmic domain (464 to 885 residues) expressed in baculovirus expression system using CSKtide as substrate measured after 1 hr by mobility shift assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 657.72, ALogP 7.61, HBA 9, HBD 1, PSA 111.84, QED 0.14
Compound (SMILES): O=C(NO)c1ccc(CN2Cc3ccccc3C2=O)cc1-c1ccccc1
InChIKey: ZLQGJCXVOFYHBM-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of recombinant human HDAC7 using Ac-LGK(TFA)-AMC as substrate pre-incubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 358.4, ALogP 3.63, HBA 3, HBD 2, PSA 69.64, QED 0.55
Compound (SMILES): c1cnn2ncc(-c3ccnc4[nH]c(CN5CCOCC5)cc34)c2c1
InChIKey: SJOAZCQZGBQZMY-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 334.38, ALogP 2.1, HBA 6, HBD 1, PSA 71.34, QED 0.62
Compound (SMILES): CCn1cc(/C(=N/Nc2nc(-c3ccc(OC)cc3)c(C#N)s2)C(F)(F)F)c2cc(-c3nc(CN4CCOCC4)cs3)ccc21
InChIKey: DJZQKVQJWSHHHL-AWYAZMPSSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human C-terminal His6-tagged ATX beta expressed in Sf9 insect cells using FS-3 as substrate preincubated for 45 mins followed by substrate addition and measured at 1 min interval for 30 mins by fluorescence assay
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 651.74, ALogP 7, HBA 11, HBD 1, PSA 100.59, QED 0.14
Compound (SMILES): Cc1ccncc1-c1ccc2[nH]nc(-c3cc4c(-c5ccncc5)ccnc4[nH]3)c2n1
InChIKey: SKEFZSJXQGWGLN-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 403.45, ALogP 4.93, HBA 5, HBD 2, PSA 96.03, QED 0.44
Compound (SMILES): Nc1n[nH]c2cccc(C#Cc3cccc(NC(=O)c4cc(F)cc(C(F)(F)F)c4)c3)c12
InChIKey: JXSFGZPUWDXKPG-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type BCR-ABL (unknown origin) incubated for 40 mins in presence of [gamma33P]ATP by scintillation method
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 438.38, ALogP 4.96, HBA 3, HBD 3, PSA 83.8, QED 0.31
Compound (SMILES): N#Cc1cnc(N[C@H]2CCCNC2)nc1-c1n[nH]c2ccccc12
InChIKey: VSVQHBIUNVDFOP-LBPRGKRZSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 319.37, ALogP 2.06, HBA 6, HBD 3, PSA 102.31, QED 0.68
Compound (SMILES): C#CCN(C)CCCCOc1ccc(C(C)=O)cc1
InChIKey: XRBPYQQZHHFAGC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB expressed in baculovirus infected BTI insect cells using p-tyramine as substrate measured after 15 mins by Amplex red reagent based fluorescence assay
Measurement: IC50 = 56.51 nM (pChEMBL 7.25)
Descriptors: MW 259.35, ALogP 2.61, HBA 3, HBD 0, PSA 29.54, QED 0.41
Compound (SMILES): COc1ccc2c(CC(=O)N[C@@H](CC(=O)O)C(=O)O[C@@H]3CC[C@@]4(C)[C@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@@H]([C@H](C)CCC(=O)OCCOCCOCCN=[N+]=[N-])CC[C@@H]54)C3)cc(=O)oc2c1
InChIKey: FVOQKXQPJZEUJY-AXSTTYRVSA-N
Target: Beta-galactoside alpha-2,6-sialyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15907
Assay: Inhibition of human alpha-2,6-ST6GAL1 assessed as reduction in sialylated-product formation using Gal-beta1-4GlcNac and CMP-NeuSAc incubated for 15 mins by reverse-phase HPLC analysis
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 865.03, ALogP 7.18, HBA 12, HBD 2, PSA 225.66, QED 0.03
Compound (SMILES): O=C(O)C[C@H](C(=O)N1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cc(Br)cc(Br)c1
InChIKey: NSLLXYFCBUUZFG-VFNWGFHPSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta3 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 565.31, ALogP 5, HBA 4, HBD 2, PSA 82.53, QED 0.49
Compound (SMILES): O=C(c1ccc(OCCCN2CCC(c3ccncc3)CC2)cc1)C1CC1
InChIKey: XFNQPNJGEZOKCM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]UR-PI294 from human SP-FLAG-tagged H3R expressed in HEK293T cells measured after 60 to 120 mins by liquid scintillation counting analysis
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 364.49, ALogP 4.32, HBA 4, HBD 0, PSA 42.43, QED 0.52
Compound (SMILES): CN1CC=C[C@@H](O)C1
InChIKey: GLDHZKQYHDFALD-ZCFIWIBFSA-N
Target: Choline trimethylamine-lyase (SINGLE PROTEIN), Desulfovibrio alaskensis
UniProt: Q30W70
Assay: Inhibition of Desulfovibrio desulfuricans (strain G20) CutC assessed as reduction in TMA by spectrophotometry
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 113.16, ALogP -0.15, HBA 2, HBD 1, PSA 23.47, QED 0.44
Compound (SMILES): O=c1cc(CO)oc(C(Nc2ccccc2)c2ccc3ccccc3c2)c1O
InChIKey: PPOGXDZLBVKRJB-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15561
Assay: Inhibition of CPM binding to N-terminal His6-tagged human TEAD4 (217 to 434 residues) expressed in Escherichia coli BL21-CodonPlus (DE3)-RIPL cells preincubated for 10 mins followed by CPM addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 373.41, ALogP 4.19, HBA 5, HBD 3, PSA 82.7, QED 0.49
Compound (SMILES): N=C(N)NCCC[C@@H]1NC[C@H](Cc2cn(CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)[C@@H](NC(=O)[C@H](CC3CCCCC3)NC(=O)c3ccno3)C3CCCCC3)nn2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O.O=C(O)C(F)(F)F
InChIKey: KLVWKPWBMZWWLZ-IOGSMCNXSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at PAR2 in human EA.hy926 cells assessed as stimulation of calcium mobilization by Fluo-4-AM dye-based FLIPR assay
Measurement: EC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 1382.63
Compound (SMILES): Oc1cc(CN(Cc2ccccn2)Cc2ccccn2)cc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1.[Br-]
InChIKey: SZUOFKSSDPTYTI-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of self-induced aggregation amyloid beta (1 to 42) (unknown origin) assessed as reduction in fibril formation incubated for 24 hrs by Thioflavin T based fluorometric assay
Measurement: IC50 = 12530 nM (pChEMBL 4.900000095367432)
Descriptors: MW 580.69, ALogP 6.88, HBA 4, HBD 1, PSA 49.25, QED 0.17
Compound (SMILES): Nc1cc([C@H](CCN[C@@H]2CC[C@@H](c3ccccc3)OC2)c2ccccc2)c2nn[nH]c2n1
InChIKey: WBQKPMCSWFRWPE-SJBKTWHCSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of recombinant human MPO incubated for 10 mins in presence of 120 mM NaCl by aminophenyl fluorescein based assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 428.54, ALogP 3.97, HBA 6, HBD 3, PSA 101.74, QED 0.41
Compound (SMILES): Cc1cc(Nc2ncccn2)c(=O)n2c1C(=O)NC21CCCCC1
InChIKey: UMXZJLBNQFCMDS-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of recombinant human N-terminal GST-tagged MNK2 (1 to 465 residues) expressed in baculovirus expression system using TATKSGSTTKNR as substrate preincubated for 10 mins followed by ATP addition and measured after 40 mins by luminescence based assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 325.37, ALogP 2.05, HBA 6, HBD 2, PSA 88.91, QED 0.88
Compound (SMILES): CCP(=O)(OC)c1ccc2oc(-c3ccc(C(F)F)cc3)nc2c1
InChIKey: HRQWQMCAWNQXIX-UHFFFAOYSA-N
Target: Utrophin (SINGLE PROTEIN), Homo sapiens
UniProt: P46939
Assay: Modulation of human utrophinA expressed in mouse H2K-mdx utrnA-luc cells assessed as upregulation of utrophin production after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 351.29, ALogP 5, HBA 4, HBD 0, PSA 52.33, QED 0.61
Compound (SMILES): CCOC(=O)CNc1ccc2sc(C(=O)NCc3cccc(NC(=O)c4cccs4)c3)c(OCc3ccccc3)c2c1
InChIKey: VBAYZAOJXJKOGH-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: Inhibition of recombinant human SNEP1 (419 to 644 residues) expressed in Escherichia coli (DE3) cells using RanGAP-SUMO2 substrate preincubated for 10 mins followed by substrate addition and measured after 25 min by Coomassie blue staining based SDS-PAGE analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 599.73, ALogP 6.7, HBA 8, HBD 3, PSA 105.76, QED 0.14
Compound (SMILES): CCCCC/C(=N\S(=O)(=O)Cc1ccc(F)cc1)Nc1ccc(Oc2ncnc3ccsc23)c(F)c1
InChIKey: PFWLKCHXRILNOK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using poly (Glu, Tyr)4:1 as substrate in presence of ATP measured after 30 mins by HTRF assay
Measurement: IC50 = 42.48 nM (pChEMBL 7.369999885559082)
Descriptors: MW 530.62, ALogP 6.68, HBA 6, HBD 1, PSA 93.54, QED 0.14
Compound (SMILES): C[C@H](Oc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1)c1ccccc1
InChIKey: QUMULKJLNMZPNL-PMACEKPBSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate and NADPH incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 465.59, ALogP 4.98, HBA 5, HBD 2, PSA 91.76, QED 0.57
Compound (SMILES): Nc1ncnc2c1c(-c1cccc3ccccc13)nn2CC1CCNCC1
InChIKey: WHROQBPMBHWWTB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of recombinant FLAG-tagged PKD1 (unknown origin) expressed in HEK293T cells using Syntide-2 as substrate measured after 15 mins by ADP-Glo assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 358.45, ALogP 3.23, HBA 6, HBD 2, PSA 81.65, QED 0.59
Compound (SMILES): O=C(c1cn(-c2ccccc2)nc1-c1ccccc1)N1CCN(CCN2CCCC2)CC1
InChIKey: LJEWEWGANFCCLU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged KDM5B expressed in Sf9 insect cells using biotin-H3K4me as substrate by ALPHA
Measurement: IC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 429.57, ALogP 3.39, HBA 5, HBD 0, PSA 44.61, QED 0.6
Compound (SMILES): O[C@H]1CC[C@@H](Oc2cccc3cnc(Nc4ccc5nc[nH]c5c4)nc23)CC1
InChIKey: FYWRWBSYRGSWIQ-IYBDPMFKSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of TNIK (unknown origin) by mobility shift assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 375.43, ALogP 3.93, HBA 6, HBD 3, PSA 95.95, QED 0.5
Compound (SMILES): O=C(c1ccc(C(F)(F)F)cc1)N1CCC(Nc2ncnc3[nH]ncc23)CC1
InChIKey: ZQKSIYFHDJAEEB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 (unknown origin) using lipid substrate measured after 40 mins by ADP-glo kinase assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 390.37, ALogP 3.09, HBA 5, HBD 2, PSA 86.8, QED 0.72
Compound (SMILES): CCC(=O)N(CCc1ccccc1)C1(C(=O)NCCc2cccc(F)c2)CCN(CCc2ccccc2)CC1
InChIKey: VSHXYVXACAMQRP-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at EA-fragment beta-arrestin-tagged human MOR expressed in human U2OS cell membranes assessed as stimulation of [35S]-GTPgammaS binding after 60 mins by beta-galactosidase based scintillation counting method
Measurement: EC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 529.7, ALogP 5.04, HBA 3, HBD 1, PSA 52.65, QED 0.36
Compound (SMILES): C=CC(=O)Nc1ccc(/C=C/c2nc(Nc3cc(C(C)C)[nH]n3)cc(N3CCN(C)CC3)n2)cc1
InChIKey: BNZAPGUSNOSNGF-DHZHZOJOSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of His-tagged FGFR3 V555M mutant (unknown origin) expressed in insect cells using poly Glu-Tyr preincubated for 1 hr followed by substrate addition and measured after 1 hr by Lance Eu-W1024-antiphosphoTyrosine based TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 472.6, ALogP 4.11, HBA 7, HBD 3, PSA 102.07, QED 0.42
Compound (SMILES): CCC(=O)N(CCN1CCC(Cc2ccc(F)cc2)CC1)c1ccc(F)cc1
InChIKey: SJFOCOKRSGSTGO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pnetazocin from sigma1 receptor in guinea pig brain membrane incubated for 150 mins by liquid scintillation counting method
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 386.49, ALogP 4.66, HBA 2, HBD 0, PSA 23.55, QED 0.69
Compound (SMILES): CC(Nc1c(Cl)cnc2cc(Cl)c(-c3cnc(C(C)(C)O)nc3)cc12)c1ccccc1F
InChIKey: LMMYWEARBAWKEM-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Displacement of fluorescent labeled probe from human recombinant His-tagged TNFalpha (77 to 233 residues) expressed in Escherichia coli preincubated for 1 hr followed by fluorogenic probe addition and measured after 3 hrs by HTRF assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 471.36, ALogP 6.54, HBA 5, HBD 2, PSA 70.93, QED 0.35
Compound (SMILES): CNC(=O)c1cnc2[nH]cc(-c3ccc4ncc(N)c(N5CCC[C@H](N)C5)c4c3)c2c1.Cl
InChIKey: LHSFFGVPEQSDGZ-RSAXXLAASA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of N-terminal GST tagged human DYRK1A expressed in Sf21 cells incubated for 30 mins by ADP-Glo assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 415.5, ALogP 2.65, HBA 6, HBD 4, PSA 125.95, QED 0.41
Compound (SMILES): CN(CCc1ccccc1)c1nc(C(=O)NCC(C)(C)C)cc(N2CCOCC2)n1
InChIKey: OXEMHKAKJFGYNH-UHFFFAOYSA-N
Target: N-acyl-phosphatidylethanolamine-hydrolyzing phospholipase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6IQ20
Assay: Inhibition of full length human NAPE-PLD expressed in HEK293T cell lysate using PED6 as substrate preincubated for 30 mins followed by substrate addition and measured at 2 mins interval for 1 hr by tecan-plate reader analysis
Measurement: IC50 = 21379.62 nM (pChEMBL 4.670000076293945)
Descriptors: MW 411.55, ALogP 2.77, HBA 6, HBD 1, PSA 70.59, QED 0.76
Compound (SMILES): Oc1ccc2[nH]ncc2c1C(c1ccc(F)cc1)N1CCCCC1
InChIKey: TXEWFPSKHMOWRP-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant human wild-type N-terminal His-tagged PDIA1 expressed in Escherichia coli strain BL21(DE3) using bovine insulin as substrate preincubated for 1 hr followed by substrate addition
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 325.39, ALogP 3.98, HBA 3, HBD 2, PSA 52.15, QED 0.77
Compound (SMILES): COc1cc(OC)c2c(N3CCC(F)(F)CC3)nc(-c3cc(C)c(OCC(=O)NO)c(C)c3)nc2c1
InChIKey: SWQNNDGABVCXMN-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human His-tagged HDAC6 expressed in baculovirus infected insect cells using Ac-Leu-Gly-Lys(Ac)-AMC as substrate measured after 30 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 502.52, ALogP 4.05, HBA 8, HBD 2, PSA 106.04, QED 0.37
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N1CCC(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: NZQQVQDJRCGZIM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT (unknown origin)
Measurement: Ki = 1589 nM (pChEMBL 5.800000190734863)
Descriptors: MW 508.92, ALogP 7.71, HBA 1, HBD 1, PSA 32.34, QED 0.36
Compound (SMILES): COc1cc2ncnc(Nc3ccc(NC(=O)c4ccc(C(C)(C)C)cc4)cc3)c2cc1OC
InChIKey: WSLBZIUNRHNSSO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) by caliper mobility shift assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 456.55, ALogP 5.94, HBA 6, HBD 2, PSA 85.37, QED 0.37
Compound (SMILES): O=C(O)C[C@@H]1CCCN(c2ccc(C(=O)NC3CCCCC3)c(OCc3ccccc3Cl)n2)C1
InChIKey: XOXXSJBYBMBLCG-SFHVURJKSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate and NADPH incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 486.01, ALogP 5.07, HBA 5, HBD 2, PSA 91.76, QED 0.54
Compound (SMILES): Nc1cc(C(F)(F)F)cc2nc(-c3ccccc3)c(Nc3ccc(C(=O)N4CCC(C(=O)O)CC4)cc3)nc12
InChIKey: WOYFMXSNNXPPRD-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Leishmania major
UniProt: P07382
Assay: Inhibition of Leishmania major DHFR assessed by NADPH oxidation measured by spectrophotometric method
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 535.53, ALogP 5.58, HBA 6, HBD 3, PSA 121.44, QED 0.29
Compound (SMILES): CCCCOCCC1c2cccc(C)c2C(=O)N1C(=O)c1ccc(C(F)(F)F)cc1
InChIKey: GUUQCYQQISUKIG-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at human NOD1 in HEK-Blue hNOD1 cells assessed as secreted alkaline phosphatase reporter activity preincubated for 3 hrs followed by stimulated with lauroyl-gamma-D-Glu-mDAP for 20 hrs by spectrophotometer method
Measurement: IC50 = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 419.44, ALogP 5.56, HBA 3, HBD 0, PSA 46.61, QED 0.44
Compound (SMILES): CN1CCN(C(=O)C2CCN(c3nccc4[nH]c(-c5ccc(F)c(F)c5)nc34)CC2)CC1
InChIKey: YCOUZEJFQSWBOO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp method
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 440.5, ALogP 2.89, HBA 5, HBD 1, PSA 68.36, QED 0.68
Compound (SMILES): Cc1ncc(-c2nc3c(-c4ccc5c(c4)[C@@]4(CCCN4C(=O)C4CC4)C(=O)N5C)ncnc3n2C)cn1
InChIKey: MHEWWXGARXQJFP-MHZLTWQESA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His6 tagged recombinant full-length human PI3Kdelta/human recombinant full-length p85alpha expressed in baculovirus infected Sf21 cells assessed as reduction in PIP3 product formation using PIP2 as substrate preincubated with enzyme for 15 mins followed by further incubation with substrate and ATP for 1 hr by HTRF assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 494.56, ALogP 3, HBA 8, HBD 0, PSA 110, QED 0.43
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](C(N)=O)c1ccccc1
InChIKey: VREKBHVPVINEDT-ISKFKSNPSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Antagonist activity at human NPFFR1 expressed in CHO-K1 cells assessed as reversal of agonist-induced inhibition of forskolin-stimulated cAMP accumulation incubated for 30 mins by LANCE ultra cAMP assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 500.6, ALogP 1.91, HBA 4, HBD 6, PSA 163.19, QED 0.13
Compound (SMILES): Cc1cn(-c2cccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c23)cn1
InChIKey: KLLLDNLYQNAKOW-AWEZNQCLSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 441.46, ALogP 4.3, HBA 6, HBD 3, PSA 83.45, QED 0.44
Compound (SMILES): C=CC(=O)N1CCC(CO[C@H]2CNC[C@@H](Nc3ncc(C(F)(F)F)c(-c4c[nH]c5c(S(C)(=O)=O)cccc45)n3)C2)CC1
InChIKey: XNMLEQBZPRKCFV-RBUKOAKNSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 606.67, ALogP 3.63, HBA 8, HBD 3, PSA 129.31, QED 0.33
Compound (SMILES): Cc1nc2cc(Nc3cc4c(cn3)ncn4CC3CC3)ccc2o1
InChIKey: YJVUAYVRDJQBCX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro15-1788 from human GABAA alpha5beta3gamma2 by scintillation proximity assay
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 319.37, ALogP 4.03, HBA 6, HBD 1, PSA 68.77, QED 0.61
Compound (SMILES): COC(=O)[C@H]1C[C@]2(C)[C@H](C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@]32C)[C@@H]2CC(C)(C)CC[C@H]21
InChIKey: LPPXLRMDLNKJKX-IRUZEZBVSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 (unknown origin) expressed in human U2OS cells co-expressing Keap1 assessed as increase in Nrf2 nuclear translocation incubated for 6 hrs under dark condition by pathhunter assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 505.7, ALogP 6.23, HBA 5, HBD 0, PSA 84.23, QED 0.39
Compound (SMILES): CN1CCN(c2cncc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(=O)CC7CCNCC7)c6)cc45)cc23)CC1
InChIKey: CWZGZVUEQRSMAB-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 549.68, ALogP 4.25, HBA 7, HBD 4, PSA 117.86, QED 0.25
Compound (SMILES): COc1ccc(F)c(-c2ncc(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)nc2C2=CCCC2(C)C)c1
InChIKey: RPNNZNQBXGKPGZ-DEOSSOPVSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Agonist activity at rat GPR40 transfected in HEK293 cells assessed as increase in intracellular calcium level incubated for 1 hr by Fluo-8 dye based fluorescence analysis
Measurement: EC50 = 200.7 nM (pChEMBL 6.699999809265137)
Descriptors: MW 516.61, ALogP 7.04, HBA 5, HBD 1, PSA 81.54, QED 0.31
Compound (SMILES): CC(C)(C)OC(=O)Nc1cnn(C[C@](C)(O)C(=O)Nc2cnc(C#N)c(C(F)(F)F)c2)c1
InChIKey: SXXVPIPXOUJQCN-SFHVURJKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at recombinant human AR expressed in HEK293 cells assessed as inhibition of R1881-induced transcriptional activity measured after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 6108 nM (pChEMBL 5.210000038146973)
Descriptors: MW 454.41, ALogP 2.91, HBA 8, HBD 3, PSA 142.16, QED 0.63
Compound (SMILES): O=S(=O)(N[C@H]1CCN(CCCc2noc3ccccc23)C1)c1cccc2ccccc12
InChIKey: PUHAZBKUVIJPMC-IBGZPJMESA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from recombinant human 5HT2A receptor expressed in CHOK1 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 1.096 nM (pChEMBL 8.960000038146973)
Descriptors: MW 435.55, ALogP 3.97, HBA 5, HBD 1, PSA 75.44, QED 0.48
Compound (SMILES): CC1(C)OC(=O)c2ccc(Nc3ncc(C(N)=O)c(N[C@H](CO)c4ccccc4)n3)cc21
InChIKey: GIRPCUVQSUVBEK-GOSISDBHSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of recombinant human N-terminal GST-tagged HPK1 (1 to 346 residues) expressed in baculovirus infected Sf9 cells using NH2-fluorescein-RFARKGSLRQKNV-COOH as substrate incubated for 3 hrs in presence of ATP by by capillary electrophoresis method
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 433.47, ALogP 2.87, HBA 8, HBD 4, PSA 139.46, QED 0.42
Compound (SMILES): O=C(O)c1cc2c(Nc3ccc(F)c(Cl)c3)cc([N+](=O)[O-])cc2[nH]1
InChIKey: MJHJWXOGEFPOND-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine formation using L-tryptophan as substrate incubated for 45 mins by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 349.71, ALogP 4.31, HBA 4, HBD 3, PSA 108.26, QED 0.48
Compound (SMILES): O=c1oc2cc(O)ccc2cc1-c1ccccc1Cl
InChIKey: BGMJHLCMSVMDLM-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of C-terminal His-tagged recombinant human MIF expressed in Escherichia coli BL21 (DE3) using 4-HPP as substrate preincubated for 10 mins followed by substrate addition by UV absorption spectrum analysis
Measurement: IC50 = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 272.69, ALogP 3.82, HBA 3, HBD 1, PSA 50.44, QED 0.69
Compound (SMILES): CCCCCCc1c(C(=O)NCCc2ccc(N=[N+]=[N-])cc2)[nH]c2ccc(Cl)cc12
InChIKey: HMOHZHHGDYHUGR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Negative allosteric modulator activity at CB1 receptor (unknown origin) expressed in HEK293 cell membrane assessed as reduction in CP55,940-induced [35S]GTPgammaS binding by measuring EC50 of CP55,940 at 3.2 uM incubated for 60 mins by liquid scintillation counting analysis (Rvb = 4.7 nM)
Measurement: EC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 423.95, ALogP 6.86, HBA 2, HBD 2, PSA 93.65, QED 0.16
Compound (SMILES): Cc1ccc(NC(=S)N2CCC(Nc3ncnc4[nH]ncc34)CC2)cc1
InChIKey: AVEJNHMRONFOEY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 (unknown origin) using lipid substrate measured after 40 mins by ADP-glo kinase assay
Measurement: IC50 = 19550 nM (pChEMBL 4.710000038146973)
Descriptors: MW 367.48, ALogP 2.93, HBA 5, HBD 3, PSA 81.76, QED 0.61
Compound (SMILES): COC(=O)/C=C/CN1CCc2ccc(Nc3ncc(C)c(-c4cnn(C(C)C)c4)n3)cc2C1
InChIKey: RGFFTJCASGWMLO-AATRIKPKSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 V617F mutant in human SET-2 cells assessed as reduction in cell viability incubated for 72 hrs by MTT assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 446.56, ALogP 4.06, HBA 8, HBD 1, PSA 85.17, QED 0.43
Compound (SMILES): Cc1cccc2sc(NC(=O)CN3C(=O)S/C(=C/c4ccco4)C3=O)nc12
InChIKey: PINMFCCYEMUFBC-MDWZMJQESA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of transport activity of human GLUT1 expressed in hexose transporter deficient VW4000fgy1 yeast cells assessed as reduction in transporter-mediated [14C]-hexose uptake into cells measured after 10 mins by scintillation counting method
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 399.45, ALogP 3.87, HBA 7, HBD 1, PSA 92.51, QED 0.67
Compound (SMILES): C[C@](O)(Cn1cc(C#N)cn1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: HSSVFKGJRBTBRJ-HNNXBMFYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at recombinant human PR expressed in COS cells assessed as inhibition of R1881-induced transcriptional activity measured after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 3540 nM (pChEMBL 5.449999809265137)
Descriptors: MW 363.3, ALogP 2.03, HBA 6, HBD 2, PSA 114.73, QED 0.86
Compound (SMILES): C[C@H](NC(=O)Cn1nc2cc(I)ccn2c1=O)c1ccc(Cl)c(F)c1
InChIKey: OKEJLMMSKVLPHN-VIFPVBQESA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 474.66, ALogP 2.77, HBA 5, HBD 1, PSA 68.4, QED 0.59
Compound (SMILES): COc1cc(F)c(C(C)C)cc1-c1ccc(C(F)(F)F)cc1[C@@H]1CC[C@H]2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)NS(=O)(=O)N12
InChIKey: OIVTZXLYSWGJQE-OHSXHVKISA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of recombinant CETP (unknown origin) assessed as inhibition of transfer of [3H] cholesteryl oleate or [3H] triolein between exogenous LDL and HDL in 2% human serum
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 684.6, ALogP 8.78, HBA 3, HBD 1, PSA 58.64, QED 0.27
Compound (SMILES): N#Cc1nnc(-c2c[nH]c(=O)[nH]c2=O)cc1[C@@H]1CC1(F)F
InChIKey: FEBLQQPPZJPOPX-ZETCQYMHSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human C-terminal 6His-tagged CD73 (1 to 547 residues) expressed in HEK293F cells using 2 uM AMP as substrate by rapidfire mass spectrometry assay
Measurement: IC50 < 62 nM (pChEMBL 7.208000183105469)
Descriptors: MW 291.22, ALogP 0.51, HBA 5, HBD 2, PSA 115.29, QED 0.84
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)C1(c2ccc(C(OCc3cccc(-c4ccccc4)c3)(C(F)(F)F)C(F)(F)F)cc2)CCCC1
InChIKey: JLSHRINKIHGEOO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human Jurkat cells by Gal4 reporter assay
Measurement: EC50 = 4160 nM (pChEMBL 5.380000114440918)
Descriptors: MW 636.63, ALogP 9.27, HBA 3, HBD 0, PSA 43.37, QED 0.14
Compound (SMILES): Nc1nc(-c2ccccn2)nn1C(=O)c1cccc2ccccc12
InChIKey: JSYAAQWLHIRCII-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor XIA using Mes-dArg-Pro-Arg-AMC as fluorogenic substrate measured at 1 min interval for 1 hr by fluorometric assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 315.34, ALogP 2.76, HBA 6, HBD 1, PSA 86.69, QED 0.61
Compound (SMILES): O=C(c1ccc(OCc2cn3ccccc3n2)cc1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2
InChIKey: OBPIAXMCZFXMHK-HSZRJFAPSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]-SB67404 from human orexin 1 receptor expressed in CHO cells incubated for 2 hrs by whole cell radioligand binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 455.51, ALogP 4.66, HBA 6, HBD 0, PSA 65.3, QED 0.44
Compound (SMILES): C=CC(=O)NC1CCN(C(=O)N2CCCC(Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)CC1
InChIKey: GAYYZQYKXQJXQA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 532.74, ALogP 4.48, HBA 8, HBD 2, PSA 103.6, QED 0.4
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)c4cn(C(C)C)c(=O)n(-c5ccc(F)cc5)c4=O)cc3F)c2cc1OC
InChIKey: FKCWHHYUMFGOPY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 588.57, ALogP 5.47, HBA 9, HBD 1, PSA 113.68, QED 0.26
Compound (SMILES): O=C(CN1CCCCC1)Nc1ccc(-c2nc3ccccc3s2)cc1
InChIKey: NTUWSQNZDKFOMH-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL using 4-Nitrophenylacetate as substrate
Measurement: IC50 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 351.48, ALogP 4.39, HBA 4, HBD 1, PSA 45.23, QED 0.76
Compound (SMILES): CCc1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2cc(S(C)(=O)=O)ccc12
InChIKey: INTISBZMCLYGDB-AWEZNQCLSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 399.52, ALogP 2.75, HBA 6, HBD 3, PSA 99.77, QED 0.61
Compound (SMILES): CN(C)C(=O)Oc1ccccc1/C=N/NC(=O)c1cccc(O)c1
InChIKey: WDDSQQFHSXNVQV-WOJGMQOQSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition and measured after 4 mins by Ellman's method
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 327.34, ALogP 2.22, HBA 5, HBD 2, PSA 91.23, QED 0.67
Compound (SMILES): Cc1ccc(C)c(Nc2c(Cl)cnc3ccc(-c4ccc(C#N)nc4)cc23)c1
InChIKey: NVXKGSOVPKMURO-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Displacement of fluorescent labeled probe from human recombinant His-tagged TNFalpha (77 to 233 residues) expressed in Escherichia coli preincubated for 1 hr followed by fluorogenic probe addition and measured after 3 hrs by HTRF assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 384.87, ALogP 6.18, HBA 4, HBD 1, PSA 61.6, QED 0.46
Compound (SMILES): O=c1c2ccccc2oc2cc(OCCCCCN3CCCCC3)cc(O)c12
InChIKey: GOUOKCRZLUPDNO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE using ATCI as substrate preincubated with enzyme for 60 mins followed by substrate addition and measured for 120 secs by spectrophotometric based Ellman's method
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 381.47, ALogP 4.69, HBA 5, HBD 1, PSA 62.91, QED 0.48
Compound (SMILES): CN(Cc1ccc(Br)cc1)Cc1nn(-c2ccccc2F)c2c1CCS(=O)(=O)O2
InChIKey: CFZSBPCCAYDQKB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by addition of substrate and measured after 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 480.36, ALogP 3.67, HBA 6, HBD 0, PSA 64.43, QED 0.52
Compound (SMILES): COC(=O)c1sccc1Nc1nc(Nc2ccc(N3CCC(N4CCCC4)CC3)cc2OC)ncc1C
InChIKey: HSDRBLSQJHLCPP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human PLK1 using casein as substrate in presence of [gamma-33P]ATP by radiometric assay
Measurement: IC50 = 2.22 nM (pChEMBL 8.649999618530273)
Descriptors: MW 522.68, ALogP 5.19, HBA 10, HBD 2, PSA 91.85, QED 0.39
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4c(n3)N(C3CCCC3)C3(CCNC3=O)C4)cc2F)CC1
InChIKey: HFPVKHFOWKBZPW-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human full-length N-terminal GST-fused CDK9 (1 to 372 residues)/His-tagged Cyclin-T1 (1 to 726 residues) expressed in baculovirus expression system using PEP as substrate incubated for 17 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 46.6 nM (pChEMBL 7.329999923706055)
Descriptors: MW 465.58, ALogP 2.67, HBA 7, HBD 2, PSA 76.63, QED 0.72
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)C(C)OC(=O)c4ccc5ccccc5c4)cc3F)c2cc1OC
InChIKey: XRUJFZDAQHDPIH-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using poly (Glu, Tyr) 4:1 as substrate measured after 30 mins by HTRF assay
Measurement: IC50 = 48.36 nM (pChEMBL 7.320000171661377)
Descriptors: MW 540.55, ALogP 6.52, HBA 7, HBD 1, PSA 95.98, QED 0.22
Compound (SMILES): C=CC(=O)N1CCC(c2ccc(C(C)C(=O)Nc3cc(C4CC4)[nH]n3)cn2)C1
InChIKey: MTKAWLWYYIKUDN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12 (unknown origin) using ULight - 4E - BP1( Thr37 / Thr46 ) as substrate preincubated for 60 mins bu LANCE-TR-FRET assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 379.46, ALogP 2.93, HBA 4, HBD 2, PSA 90.98, QED 0.76
Compound (SMILES): O=C(NC1CC2C=CC1C2)NC1C2CC3CC(C2)CC1C3
InChIKey: RQCRRLGRMNQFBP-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by kinetic fluorescent assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 286.42, ALogP 3.07, HBA 1, HBD 2, PSA 41.13, QED 0.75
Compound (SMILES): Cc1ccc(NC(=O)Nc2cccc(Nc3ncnc4cc(-c5cnn(C)c5)ccc34)c2)cc1F
InChIKey: FRRYMPLEKFSFGX-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of recombinant human full-length His-tagged Aurora B expressed in baculovirus expression system using 5-FAM-LRRASLG-CONH2 as substrate preincubated for 60 mins followed by substrate addition by microfluidic assay
Measurement: IC50 = 35.3 nM (pChEMBL 7.449999809265137)
Descriptors: MW 467.51, ALogP 5.87, HBA 6, HBD 3, PSA 96.76, QED 0.3
Compound (SMILES): O=C(NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1)Nc1cccc2c(=O)[nH]ccc12
InChIKey: IMADJLCKZYXRAK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 expressed in CHO cells assessed as stimulation of calcium uptake by 45Ca2+ uptake assay
Measurement: EC50 = 41.4 nM (pChEMBL 7.380000114440918)
Descriptors: MW 461.83, ALogP 4.71, HBA 4, HBD 3, PSA 91.81, QED 0.41
Compound (SMILES): COc1ccc(-c2nn(C(C)c3nc4cccc(F)c4c(=O)n3C(C)C)c3ncnc(N)c23)cc1F
InChIKey: KGDJWHSIYSFJPB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta using substrate PIP2:PS and ATP incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 491.5, ALogP 4.26, HBA 9, HBD 1, PSA 113.74, QED 0.39