lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)C(Cc1cccc(OC)c1I)NC(=O)CNCc1cccnc1
InChIKey: CLJYDGINVJZBJT-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR expressed in CHO cell membranes assessed as inhibition constant incubated for 60 mins by microbeta 2 scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 483.31, ALogP 1.68, HBA 6, HBD 2, PSA 89.55, QED 0.42
Compound (SMILES): COc1ccccc1C1=C(c2cn(CCCn3ccnc3)c3ccccc23)C(=O)NC1=O
InChIKey: IWJULGRGRPPYET-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase activity assessed as fluorescence using H-Gln-AMC substrate
Measurement: IC50 = 7320 nM (pChEMBL 5.130000114440918)
Descriptors: MW 426.48, ALogP 3.5, HBA 6, HBD 1, PSA 78.15, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc(-c3cccc4ccccc34)cc2)s1
InChIKey: JQGPGULICCQCSV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 92.8 nM (pChEMBL 7.03000020980835)
Descriptors: MW 365.48, ALogP 4.88, HBA 3, HBD 1, PSA 60.16, QED 0.56
Compound (SMILES): CCc1cnn2c1-c1cc(C(=O)N[C@@H]3CNCC[C@H]3c3ccc(F)c(F)c3)sc1OCC2.Cl
InChIKey: UIHRATHFCVVGQA-WRRDZZDISA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin)
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 458.53, ALogP 3.72, HBA 6, HBD 2, PSA 68.18, QED 0.63
Compound (SMILES): COc1ccc(-n2nc(NC(=O)Nc3ccc(S(N)(=O)=O)cc3)nc2-c2ccccc2)cc1OC
InChIKey: HECNGWNECSETNF-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 phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 16.9 nM (pChEMBL 7.769999980926514)
Descriptors: MW 494.53, ALogP 3.24, HBA 8, HBD 3, PSA 150.46, QED 0.36
Compound (SMILES): O=C1NC(NC2CCCC(F)(F)C2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: OVVHFDIQCYTOAS-MLPAPPSSSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 2385 nM (pChEMBL 5.619999885559082)
Descriptors: MW 362.41, ALogP 3.29, HBA 5, HBD 2, PSA 66.38, QED 0.81
Compound (SMILES): N#CCC(=O)N1CCC[C@@H](n2nc(-c3ccc(NC(=O)c4ccccc4)c4c3OCO4)c3c(N)ncnc32)C1
InChIKey: DBVKEPBNONKTOI-QGZVFWFLSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) preincubated for 10 mins followed by kinase substrate and ATP addition and measured for 30 mins by mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 524.54, ALogP 3.13, HBA 10, HBD 2, PSA 161.28, QED 0.4
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CN)C(C)C)C(=O)N[C@@H](CS)C(N)=O
InChIKey: CMYORFAIGQYXOW-LWMCYQQMSA-N
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9GZZ6
Assay: Antagonist activity at human alpha9alpha10 nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 = 22.2 nM (pChEMBL 7.650000095367432)
Descriptors: MW 1655.93
Compound (SMILES): OCC(O)CNc1nc(Nc2cccc(C(F)(F)F)c2)nc(Nc2cccc(C(F)(F)F)n2)n1
InChIKey: QWDAGHQOEYXWTO-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) using alpha-ketoglutarate as substrate incubated for 1 hrs in the presence of NADPH by absorbance based plate reader analysis
Measurement: IC50 = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 489.38, ALogP 3.56, HBA 9, HBD 5, PSA 128.11, QED 0.3
Compound (SMILES): Cc1c[nH]c2c(C(=O)N[C@H]3CC[C@@]4(O)[C@H]5Cc6ccc(O)c7c6[C@@]4(CCN5CC4CC4)[C@H]3O7)cccc12.Cl
InChIKey: ZRUGEXRLZMXLCM-VUCFCCPOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Binding affinity to mouse kappa opioid receptor expressed in CHO cell membrane assessed as inhibition constant incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 499.61, ALogP 3.54, HBA 5, HBD 4, PSA 97.82, QED 0.44
Compound (SMILES): CCn1c(=O)c2ccccc2n(Cc2nnc(-c3ccc(F)c(O)c3F)s2)c1=O
InChIKey: URMXRLJASTYCLE-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of recombinant human full-length C-terminal His-tagged HSD17B13 expressed in HEK293 cells using estradiol as substrate preincubated for 30 mins followed by substrate addition and measured after 3 hrs by rapidfire MS/MS analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 416.41, ALogP 2.73, HBA 8, HBD 1, PSA 90.01, QED 0.55
Compound (SMILES): CN(CCOCCN1c2ccccc2Sc2ccccc21)C(CCN)C(=O)NCc1ccc(F)cc1
InChIKey: SBYUTIVVJPVTAS-UHFFFAOYSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse GAT2 transfected in HEK293 cells assessed as reduction in [3H]-GABA uptake preincubated for 25 mins followed by [3H]-GABA addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 10232.93 nM (pChEMBL 4.989999771118164)
Descriptors: MW 508.66, ALogP 4.41, HBA 6, HBD 2, PSA 70.83, QED 0.35
Compound (SMILES): Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(-c2cn(CCc3ccccn3)nn2)cc1
InChIKey: YKRBAGNCPWIGQG-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full-length recombinant human C-terminal GST tagged HDAC2 expressed in Sf9 insect cells using aminoluciferin peptide substrate preincubated for 3 hrs followed by substrate addition and measured after 30 mins by HDAC-Glo I/II chemiluminescence assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 466.57, ALogP 5.15, HBA 7, HBD 2, PSA 98.72, QED 0.32
Compound (SMILES): O=C(CCNc1cc(N2CCCCCC2)nc(-c2cccnc2)n1)NO
InChIKey: VWEAFAKKMJQHIM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 9933 nM (pChEMBL 5)
Descriptors: MW 356.43, ALogP 2.23, HBA 7, HBD 3, PSA 103.27, QED 0.54
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OCC3CC3)c2n1NCCCNC(=O)c1ccc2ccccc2c1
InChIKey: YSVBPVHGWPALCW-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human STHP1-Dual KO-STING cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 608.7, ALogP 4.22, HBA 9, HBD 4, PSA 158.19, QED 0.15
Compound (SMILES): COc1cc2nn(CCC(C)(C)O)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIKey: TVDDNFCQYSVOMY-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST-tagged recombinant human FLT3 (564 to end residues) expressed in Sf21 cells using biotinylated-Ahx-GGEEEEYFELVKKKK peptide as substrate preincubated for 15 mins followed by substrate/ATP addition measured after 60 mins by TR-FRET assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 422.41, ALogP 3.87, HBA 6, HBD 2, PSA 89.27, QED 0.63
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC[C@H](NC(=O)Nc3ccc4c(c3)OCCO4)C2)nc1
InChIKey: GDZQLCCHUMZPNP-ZDUSSCGKSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 400.3 nM (pChEMBL 6.400000095367432)
Descriptors: MW 419.46, ALogP 0.9, HBA 7, HBD 3, PSA 135.88, QED 0.67
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(-c2sc(NC(=O)Cc3ccc(Cl)cc3)nc2C)ccc1OC
InChIKey: UTUCZNCAYIBMAW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of human recombinant GST tagged P14KIII beta incubated for 10 mins by ADP-Glo kinase method
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 508.07, ALogP 4.99, HBA 6, HBD 1, PSA 88.6, QED 0.44
Compound (SMILES): CC(C)(Oc1ccc(CN2C(=O)CN(c3ccc(C(F)(F)F)cc3)C2=O)cc1)C(=O)O
InChIKey: VCDGSKQDTUILDW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta transfected in african green monkey COS7 cells assessed transactivation incubated for 16 hrs by luciferase assay
Measurement: EC50 = 358.9 nM (pChEMBL 6.449999809265137)
Descriptors: MW 436.39, ALogP 3.92, HBA 4, HBD 1, PSA 87.15, QED 0.69
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)NCCCN4CCCC4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: HGUYPPYOIOGKSD-RQXXJAGISA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 470.53, ALogP -0.36, HBA 11, HBD 4, PSA 156.58, QED 0.34
Compound (SMILES): O=C(NO)c1ccc(NC(=O)C(Cc2ccccc2)c2ccccc2)cn1
InChIKey: LFAILFCZRLHSBV-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using fluorogenic p53 (379-382 residues) (RHKK(Ac)AMC) as substrate
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 361.4, ALogP 3.17, HBA 4, HBD 3, PSA 91.32, QED 0.46
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(N)O)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: YSZMLSYYMOAFQN-PULFFUANSA-N
Target: Tyrosine-protein kinase transmembrane receptor ROR2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01974
Assay: Binding affinity to full length human His-tagged ROR2 (943 residues ) assessed as dissociation constant by SPR analysis
Measurement: Kd > 11 nM (pChEMBL 7.959000110626221)
Descriptors: MW 1267.48
Compound (SMILES): OC[C@H]1O[C@@H](n2cc(C(F)(F)F)c3c(NCc4ccc(Cl)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: LZTVHNHNSOLUBX-SCFUHWHPSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Inhibition of human 5-HT2B receptor assessed as inhibition constant by microbeta scintillation counting method
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 458.82, ALogP 2.33, HBA 8, HBD 4, PSA 112.66, QED 0.46
Compound (SMILES): Cc1ccc(-c2cc(-c3ccc(OCCCC(F)(F)F)cc3)[nH]c(=O)c2-c2nn[nH]n2)cc1
InChIKey: IDOXZHLMTUPQGB-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 455.44, ALogP 4.92, HBA 5, HBD 2, PSA 96.55, QED 0.39
Compound (SMILES): CCN(CC)C(=O)Oc1ccccc1C(=O)/C=C/c1ccc(F)cc1
InChIKey: VEXQCJFMMRCIJK-SDNWHVSQSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus-infected BTI cells using kynuramine as substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 341.38, ALogP 4.56, HBA 3, HBD 0, PSA 46.61, QED 0.57
Compound (SMILES): CC(C)Nc1ccc(NS(=O)(=O)c2ccccc2)c(Nc2ccc3[nH]nnc3c2)n1
InChIKey: CRVLKOHKDVUBAU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) using SGRGK(Ac)GGK(Ac)GLGK(Ac) GGAK(Ac)RHRK-biotinylated peptide as substrate incubated for 60 mins by alpha screen assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 423.5, ALogP 3.72, HBA 7, HBD 4, PSA 124.69, QED 0.36
Compound (SMILES): Cc1nnc2n1-c1ccc(-c3cnn(CC(=O)NCCCCC#Cc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)c3)cc1C(Nc1ccc(Cl)cc1)CC2
InChIKey: LEDAAIRLMHFASE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to recombinant human BRD3 BD2 (306 to 417 residues) assessed as inhibition constant by fluorescence polarization binding assay
Measurement: Ki = 6.62 nM (pChEMBL 8.180000305175781)
Descriptors: MW 770.29, ALogP 5.29, HBA 10, HBD 3, PSA 156.14, QED 0.1
Compound (SMILES): O=C(CNCc1ccccc1)N[C@H]1CC[C@@H](c2nc3ccccc3[nH]2)CC1
InChIKey: NJJOKGWFZQVSMR-HDICACEKSA-N
Target: Glucose-induced degradation protein 4 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVV7
Assay: Displacement of C-terminal NanoLuc-tagged MPGLWKS peptide from N-terminal HaloTag-tagged GID4 (unknown origin) expressed in HEK293T cells incubated for 4 hrs by fluorescence polarization based NanoBRET assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 362.48, ALogP 3.5, HBA 3, HBD 3, PSA 69.81, QED 0.63
Compound (SMILES): COc1cc([C@@H](C)C(=O)N2CC[C@H](Nc3ccc(-c4nc(C(F)F)n(C)n4)c(C)n3)C2)c(F)cn1
InChIKey: ADBIDSWNOQWYKU-OCCSQVGLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells stably at -80 mV holding potential by automated patch clamp method
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 489.5, ALogP 3.48, HBA 8, HBD 1, PSA 98.06, QED 0.54
Compound (SMILES): O=C(CCCc1ccc(-c2ccccc2)s1)NCc1ccc(Cl)c(Cl)c1
InChIKey: WTAPVURCBKGITK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as desensitization by measuring inhibition of capsaicin-induced intracellular calcium accumulation preincubated for 5 mins followed by capsaicin stimulation by Fluo4-AM based assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 404.36, ALogP 6.36, HBA 2, HBD 1, PSA 29.1, QED 0.49
Compound (SMILES): CCOC(=O)c1cn(-c2ccc3c(c2)B(O)OC3)nn1
InChIKey: MZWFNJJPXNVDPU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase II assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 796.4 nM (pChEMBL 6.099999904632568)
Descriptors: MW 273.06
Compound (SMILES): O=C(NS(=O)(=O)c1cc(Cl)sc1Cl)c1cc2cc(Oc3ccc(Cl)c(Cl)c3)ccc2[nH]1
InChIKey: BONGPDVRQLSPFY-UHFFFAOYSA-N
Target: Galectin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00214
Assay: Binding affinity to C-terminal domain human Gal-8 expressed in Escherichia coli BL21 (DE3) cells by competitive fluorescence polarization assay
Measurement: Kd = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 536.25, ALogP 6.75, HBA 5, HBD 2, PSA 88.26, QED 0.3
Compound (SMILES): O=C(NO)c1ccc(Cn2c(=O)n(CCc3ccccc3)c(=O)c3ccccc32)c(F)c1
InChIKey: CXNQGMCWFTWNKG-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 expressed in baculovirus expression system in Sf9 cells using RHKKAc (379 to 382 residues) fluorogenic peptide as substrate and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 433.44, ALogP 2.71, HBA 6, HBD 2, PSA 93.33, QED 0.36
Compound (SMILES): Cn1cc(-c2nnc(N)nc2-c2c[nH]c3ccc(Br)cc23)c2cc(Br)cnc21
InChIKey: FSQRVJNBMONDDZ-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDK1 (unknown origin) incubated for 30 mins followed by substrate addition measured after 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 499.17, ALogP 4.68, HBA 6, HBD 2, PSA 98.3, QED 0.37
Compound (SMILES): [2H]C1([2H])C([2H])([2H])C([2H])([2H])C([2H])(Sc2nnc(COc3ccc(-c4ccc(S(C)(=O)=O)cc4)c(C)c3)n2-c2cccnc2)C1([2H])[2H]
InChIKey: UJGTUKMAJVCBIS-FYTHAERESA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 in human HeLa cells expressing UbG76V-GFP/ODD-Luc assessed as accumulation of Ub-GFP incubated for 6 hrs by confocal microscopic analysis
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 520.68, ALogP 5.65, HBA 8, HBD 0, PSA 86.97, QED 0.3
Compound (SMILES): NS(=O)(=O)c1ccc(CCN(Cc2cccs2)C(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)cc1
InChIKey: PPWNWLVDXHWRML-ONTIZHBOSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibition constant preincubated for 15 mins and measured by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 522.72, ALogP 2.69, HBA 6, HBD 3, PSA 121.6, QED 0.31
Compound (SMILES): C[C@]12C[C@@H]3C[C@](C)(C1)C[C@@](NC(=O)Nc1ccc(CN4CCC(C(=O)N(CCO)CCO)CC4)cc1F)(C3)C2
InChIKey: JORXRLWLQWLMRB-XUHRFWLISA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human soluble epoxide hydrolase using PHOME as substrate assessed as 6-methoxynaphthaldehyde product formation preincubated with compound for 10 mins followed by substrate addition and measured by fluorescence based analysis
Measurement: IC50 = 6.72 nM (pChEMBL 8.170000076293945)
Descriptors: MW 544.71, ALogP 3.72, HBA 5, HBD 4, PSA 105.14, QED 0.38
Compound (SMILES): CC(=O)N1CCc2c(c(-c3cccc4cc(-c5ccc(C(=O)NCCCNc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)nc5)ncc34)nn2C2CCOCC2)C1
InChIKey: GRTUCEOYBLSCJP-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Induction of p300 degradation in human RS4-11 cells incubated for 4 hrs by Western blot assay
Measurement: EC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 809.88, ALogP 4.05, HBA 12, HBD 3, PSA 197.82, QED 0.14
Compound (SMILES): Cn1ncc2c(NCCC(F)(F)F)nc(NC[C@H](N)c3ccccc3)nc21
InChIKey: SAYYUFGLOGLAPA-ZDUSSCGKSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 379.39, ALogP 2.84, HBA 7, HBD 3, PSA 93.68, QED 0.58
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(Nc2ccc(F)cn2)cc1Nc1nccc(-c2ncn(C)n2)c1OC
InChIKey: LJEGPTWBDNCYNI-FIBGUPNXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH2 domain in human whole blood assessed as reduction in IFNalpha-induced STAT5 phosphorylation preincubated for 1 hr followed by IFNalpha stimulation and measured after 15 mins by fluorescence assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 450.44, ALogP 2.06, HBA 11, HBD 3, PSA 144.66, QED 0.38
Compound (SMILES): Cn1ncc2c(Nc3ccc(F)cc3)nc(NCC3(N)CC3)nc21
InChIKey: VXBCCABQJNVXGF-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 327.37, ALogP 2.15, HBA 7, HBD 3, PSA 93.68, QED 0.66
Compound (SMILES): CN(C(=O)Oc1cccc(-n2ccc(C(N)=O)c2)c1)C1CCN(CCc2ccccc2)CC1
InChIKey: RQCDUJKNJRGGQI-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 7-hydroxycoumarinyl arachidonate as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by multimode plate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.55, ALogP 3.71, HBA 5, HBD 1, PSA 80.8, QED 0.6
Compound (SMILES): C=CC(=O)N1CCC[C@@H]1Cn1nc(-c2ccc(NC(=O)c3ccc(N(C)C)cc3)c3c2OCO3)c2c(N)ncnc21
InChIKey: UZVJLXNNUMIRPY-LJQANCHMSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) preincubated for 10 mins followed by kinase substrate and ATP addition and measured for 30 mins by mobility shift assay
Measurement: IC50 = 645 nM (pChEMBL 6.190000057220459)
Descriptors: MW 554.61, ALogP 3.3, HBA 10, HBD 2, PSA 140.73, QED 0.33
Compound (SMILES): COc1ccc(O)c(-c2n[nH]c(=S)n2CCc2ccccc2)c1
InChIKey: CXIYZCPODRYEPM-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Binding affinity to NDM1 (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition constant by measuring rate of substrate hydrolysis by UV-Vis spectrophotometric analysis
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 327.41, ALogP 3.56, HBA 5, HBD 2, PSA 63.07, QED 0.7
Compound (SMILES): Cn1ncc2c(NC(P(=O)(O)O)P(=O)(O)O)nc(-c3cccc(C(=O)Nc4ccc(C(F)(F)F)cc4)c3)nc21
InChIKey: WUZPMXBCFREYEO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 586.36, ALogP 3.35, HBA 8, HBD 6, PSA 199.79, QED 0.17
Compound (SMILES): Cn1cc(C(=O)N2CCCC2)cc(NC(=O)COc2ccccc2)c1=O
InChIKey: OVFGQMUQAILPHH-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Positive allosteric modulation of human Y4 receptor transfected with COS-7 cells co-transfected with delta6Galphaqi4-myr assessed as potentiation of pancreatic polypeptide EC20 response measured after 240 secs by calcium 2+ flux assay
Measurement: EC50 = 4570.88 nM (pChEMBL 5.340000152587891)
Descriptors: MW 355.39, ALogP 1.64, HBA 5, HBD 1, PSA 80.64, QED 0.88
Compound (SMILES): c1cncc(CNc2ncc(-c3ccncc3)c(-c3cccs3)n2)c1
InChIKey: SIKDFLYIBJNBKN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human A1R expressed in Flp-In-CHO cells assessed as NECA-mediated reduction in forskolin-stimulated cAMP accumulation incubated for 30 to 60 mins followed by forskolin/NECA addition measured after 30 mins by LANCE cAMP assay (Rvb = 8.74 +/- 0.08 No_unit)
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 345.43, ALogP 4.27, HBA 6, HBD 1, PSA 63.59, QED 0.58
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)Nc2nc(-c3ccccc3)n(-c3ccc(F)cc3)n2)c1
InChIKey: QAYXVHFOFPNFQV-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 phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 452.47, ALogP 3.36, HBA 6, HBD 3, PSA 132, QED 0.43
Compound (SMILES): CN(C)CCNC(=O)Nc1ccc(-c2ccc3ncn(-c4cccc(NS(C)(=O)=O)c4)c3c2)cc1
InChIKey: JXRXJLRNAPKXNK-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase in human A549 cells in presence of etoposide by ICW assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 492.61, ALogP 3.75, HBA 6, HBD 3, PSA 108.36, QED 0.35
Compound (SMILES): CC(C)Nc1ccc([N+](=O)[O-])c(Nc2ccc3c(c2)nnn3C(=O)Nc2ccccc2)n1
InChIKey: GNWVWUDEUYLBJC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) using SGRGK(Ac)GGK(Ac)GLGK(Ac) GGAK(Ac)RHRK-biotinylated peptide as substrate incubated for 60 mins by alpha screen assay
Measurement: IC50 = 5840 nM (pChEMBL 5.230000019073486)
Descriptors: MW 432.44, ALogP 4.38, HBA 9, HBD 3, PSA 139.9, QED 0.3
Compound (SMILES): CC(C)C[C@@H](N)[C@H](O)C(=O)N1CCC[C@H]1CNS(C)(=O)=O
InChIKey: SOIFONLHRMYFHD-TUAOUCFPSA-N
Target: Xaa-Pro aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQW7
Assay: Inhibition of 6-His tagged XPNPEP1 (unknown origin) expressed in Escherichia coli Rosetta DE3 cells using H-Lys(abz)-Pro-Pro-pNA as substrate incubated for 60 mins by fluorescence based analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 321.44, ALogP -0.74, HBA 5, HBD 3, PSA 112.73, QED 0.57
Compound (SMILES): CC(=O)OC12CC3CC(CC(NC4=N/C(=C\c5ccc6ncsc6c5)C(=O)N4)(C3)C1)C2
InChIKey: UGYUFJPHSWYELP-DVZOWYKESA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 4657 nM (pChEMBL 5.329999923706055)
Descriptors: MW 436.54, ALogP 3.37, HBA 7, HBD 2, PSA 92.68, QED 0.57
Compound (SMILES): CC(C)C[C@H](CO)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: YSBCFQVEEKUZSU-KXQKXUNCSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.44, ALogP 2.12, HBA 6, HBD 3, PSA 86.61, QED 0.73
Compound (SMILES): CCN1CCC(CN(C(=O)[C@H]2CCN(Cc3ccccc3)C2)c2ccc([As](O)O)cc2)CC1
InChIKey: LXEHZSWUYHSECE-QHCPKHFHSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of human PKM2 assessed as ATP production incubated for 10 mins in presence of beta-mercaptoethanol by Celltiter-glo luminescent analysis
Measurement: IC50 = 2136 nM (pChEMBL 5.670000076293945)
Descriptors: MW 513.51
Compound (SMILES): NCCNC(=O)c1ccc(OCc2noc(-c3ccc(Cl)cc3)n2)cc1
InChIKey: HDLJJNAQENQPOI-UHFFFAOYSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of SphK2 (unknown origin) using NBD-Sph as substrate by fluorescent plate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.81, ALogP 2.66, HBA 6, HBD 2, PSA 103.27, QED 0.66
Compound (SMILES): Cn1ncc2c(Nc3ccc(Cl)c(Cl)c3)nc(NCC3(N)CC3)nc21
InChIKey: MBBZSOXCOACIAC-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 378.27, ALogP 3.32, HBA 7, HBD 3, PSA 93.68, QED 0.63
Compound (SMILES): C[C@]12CC[C@H](NC(=O)c3ccnnc3)CC1=CCC1C2CC[C@]2(C)C(n3cnc([N+](=O)[O-])c3)=CCC12
InChIKey: NZZBIMZRJHZRAJ-QYKVARSSSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Induction of androgen receptor degradation in human LNCaP cells incubated for 24 hrs by ELISA
Measurement: EC50 = 3310 nM (pChEMBL 5.480000019073486)
Descriptors: MW 488.59, ALogP 4.79, HBA 7, HBD 1, PSA 115.84, QED 0.38
Compound (SMILES): CNCCCCCCOc1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)o2)cc1
InChIKey: KJGAJLRVTIRINI-KRWDZBQOSA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q99MT6
Assay: Agonist activity at mouse succinate receptor 1 expressed in human Flp-In-T-REx-293 cells assessed as inhibition of forskolin-induced cAMP production incubated for 30 mins by TR-FRET analysis
Measurement: EC50 = 44.67 nM (pChEMBL 7.349999904632568)
Descriptors: MW 432.47, ALogP 2.76, HBA 6, HBD 4, PSA 138.1, QED 0.33
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc4c(cc3OC)C(=O)N(C3CCCC3)C4)nc2N1C1CCCC1
InChIKey: BECCYBZVBSCVDH-JOCHJYFZSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) using BET peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 217.1 nM (pChEMBL 6.659999847412109)
Descriptors: MW 504.64, ALogP 4.63, HBA 7, HBD 1, PSA 90.9, QED 0.61
Compound (SMILES): CC(C)(C)NC(=O)C[C@H](NC(=O)C(=O)C1CC1)C(=O)NCc1cccc(B(O)O)c1
InChIKey: VGBONDZQWPRIGF-HNNXBMFYSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20s immunoproteasome beta-5i subunit
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 417.27
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)Nc4cnn(C(C)C)c4)c(Cl)c3)ncnc2cc1OCCCN1CCCC1
InChIKey: MEBWIBLSBZGQSC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 580.09, ALogP 6.37, HBA 9, HBD 2, PSA 115.66, QED 0.2
Compound (SMILES): Cc1cc(CC(=O)O)cc(OCCC2(N3CCCC3)CCN(c3nc4ccc(Cl)cc4s3)CC2)c1
InChIKey: DCCBLTIVTWKINM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma (182 to 505 residues) expressed in CHO-K1 cells co-transfected with GAL4 and pGluc reporter gene plasmid assessed as receptor transactivation incubated for 24 to 28 hrs by luciferase reporter gene assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 514.09, ALogP 5.79, HBA 6, HBD 1, PSA 65.9, QED 0.41
Compound (SMILES): Cc1ccc2c(c1)sc1nnc(NCc3ccc(Cl)cc3)n12
InChIKey: LDCQFIIRQDQNCL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of N-terminal MBP tagged/C-terminal TNKS2 (unknown origin) expressed in Escherichia coli in presence of NAD+
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.83, ALogP 4.52, HBA 5, HBD 1, PSA 42.22, QED 0.6
Compound (SMILES): COc1ccc(OCc2c(C)noc2C)c(C(=O)NCCc2ccccc2)c1
InChIKey: HOGUDJPJHFFWJD-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of AKR1C2 (unknown origin) incubated for 10 mins by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.44, ALogP 3.85, HBA 5, HBD 1, PSA 73.59, QED 0.64
Compound (SMILES): CS(=O)(=O)c1sc(Oc2cccc(F)c2)c2c1[C@H](O)C(F)(F)C2
InChIKey: XPJRHBILPYHABO-NSHDSACASA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to human recombinant HIF-2alpha (240 to 350 residues) assessed as as dissociation constant by ITC analysis
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 364.37, ALogP 3.31, HBA 5, HBD 1, PSA 63.6, QED 0.91
Compound (SMILES): CN(C)c1ccc(/C=C/c2occc(=O)c2O)cc1
InChIKey: VISOARNDLJUEQB-VMPITWQZSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42) (unknown origin) self aggregation assessed as disaggregation
Measurement: IC50 = 42410 nM (pChEMBL 4.369999885559082)
Descriptors: MW 257.29, ALogP 2.58, HBA 4, HBD 1, PSA 53.68, QED 0.92
Compound (SMILES): Cc1ncccc1-c1cc2ncnc(Nc3ccc(C4CC4)cc3)c2s1
InChIKey: NSAVQHDZIYWIMU-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TBX8
Assay: Inhibition of GST-fused human recombinant chimeric PI5P4Kgamma+ harboring PI5P4Kalpha-like mutations expressed in Escherichia coli BL21(DE3) incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 358.47, ALogP 5.68, HBA 5, HBD 1, PSA 50.7, QED 0.51
Compound (SMILES): Cl.N[C@@H]1c2ccccc2OC12CCN(c1cnc3c(N4CCCc5ncccc54)n[nH]c3n1)CC2
InChIKey: KUCHDGPGTYZETK-VZYDHVRKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of full-length SHP2 E76K mutant (unknown origin) expressed in Escherichia coli BL21(DE3) using DiFMUP as substrate preincubated for 30 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 454.54, ALogP 3.22, HBA 8, HBD 2, PSA 109.08, QED 0.48
Compound (SMILES): CSCC[C@H](NC(=O)CN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCSC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C
InChIKey: FSQOTUCVHJYTOG-YNYYLOTFSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human SUP-T1 cells assessed as inhibition of CXCL12-induced ERK phosphorylation preincubated with 15 mins followed by CXCL12 stimulation and measured after 12 mins by flow cytometry analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1437.79
Compound (SMILES): CN(CCOCCN1c2ccccc2Sc2ccccc21)C(CCO)C(=O)NCc1ccccc1
InChIKey: FMAQUTNXWDSUCP-UHFFFAOYSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse GAT2 transfected in HEK293 cells assessed as reduction in [3H]-GABA uptake preincubated for 25 mins followed by [3H]-GABA addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 12882.5 nM (pChEMBL 4.889999866485596)
Descriptors: MW 491.66, ALogP 4.31, HBA 6, HBD 2, PSA 65.04, QED 0.37
Compound (SMILES): C[C@H]1C[C@@H](N2C(=N)N[C@](C)(c3cccc(-c4ccccc4Cl)c3Cl)CC2=O)CCO1
InChIKey: XGSAUMZVUYDWGO-NPGVVQFXSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human Cathepsin D using Mca-GKPILFFRLK(Dnp)-D-R-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by FRET assay
Measurement: IC50 = 2245 nM (pChEMBL 5.650000095367432)
Descriptors: MW 446.38, ALogP 5.2, HBA 3, HBD 2, PSA 65.42, QED 0.68
Compound (SMILES): CCOC(=O)[C@@H](NC(=O)c1cccs1)C(C)C
InChIKey: YZZLNBREOFZDCQ-JTQLQIEISA-N
Target: Heat shock-related 70 kDa protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54652
Assay: Inhibition of HspA2 (unknown origin) by FP assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 255.34, ALogP 2.07, HBA 4, HBD 1, PSA 55.4, QED 0.82
Compound (SMILES): CCN(CC)CCCC(C)Nc1cnc(C(=O)Nc2cccc3ccc(Cl)nc23)cn1
InChIKey: AJFGDWLYDOMFCA-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H](+)-ditolylguanidine from human sigma 2 receptor transfected in human HEK293T cells assessed as inhibition constant by radioligand competition binding assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 440.98, ALogP 4.85, HBA 6, HBD 2, PSA 83.04, QED 0.44
Compound (SMILES): CCOC(=O)/C(C#N)=C/c1cccc(C#N)c1
InChIKey: IUQFOTOMLHSZIN-KPKJPENVSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of [89Zr]Zr-atezolizumab binding from human PD-L1 transfected in CHO cells preincubated for 30 mins followed by [89Zr]Zr-atezolizumab addition measured after 60 mins by Wizard2 gamma counter analysis
Measurement: Ki = 0.195 nM (pChEMBL 9.710000038146973)
Descriptors: MW 226.24, ALogP 2.03, HBA 4, HBD 0, PSA 73.88, QED 0.45
Compound (SMILES): Nc1ccc2c(OCCOCCOc3cccc4nc(N)c(Br)cc34)cccc2n1
InChIKey: VZCJYOWQFJTNEI-UHFFFAOYSA-N
Target: NADPH oxidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04839
Assay: Inhibition of NOX-2 dependent superoxide generation in PMA-differentiated human PLB-985 cells incubated for 1 hr by WST-1 based assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 469.34, ALogP 4.18, HBA 7, HBD 2, PSA 105.51, QED 0.37
Compound (SMILES): COc1cccc(CC(NC(=O)CNCc2ccccc2)C(=O)O)c1I
InChIKey: OHGSQUXSIYRWEM-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR expressed in CHO cell membranes assessed as inhibition constant incubated for 60 mins by microbeta 2 scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 468.29, ALogP 2.2, HBA 4, HBD 3, PSA 87.66, QED 0.49
Compound (SMILES): C=C(C/C=C\C=C/CC/C=C/CN(C)C(=O)/C=C(\C)OC)c1nc(C[C@@H](C)[C@H]2OC(=O)c3c(ccc(C)c3O)[C@@H]2O)co1
InChIKey: CIWQMSHQAVWNOO-HBGATTSMSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human neutrophils
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 590.72, ALogP 6, HBA 8, HBD 2, PSA 122.33, QED 0.07
Compound (SMILES): Cc1ccc(C2=C(n3ccnc3)C(=O)N[C@@](c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)cc1
InChIKey: VBCCQMFRUOUCBZ-DEOSSOPVSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: Q921V5
Assay: Inhibition of mouse MGAT2 using 2-oleoylglycerol and oleoyl-coenzyme A as substrate by LC-MS analysis
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 523.48, ALogP 6.26, HBA 4, HBD 1, PSA 56.15, QED 0.29
Compound (SMILES): CC(=O)N1CCN(Cc2cccc(Nc3ncc4ccn(CCCNC(=O)C5CCC5)c4n3)c2)CC1
InChIKey: QVADRMQCYNOPPE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of TBK1 (unknown origin)
Measurement: IC50 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 489.62, ALogP 3.15, HBA 7, HBD 2, PSA 95.39, QED 0.45
Compound (SMILES): CCCN1CCOc2cccc(c2)C[C@@H]([C@H](O)CNC(C)(C)c2cccc(OC)c2)NC(=O)c2cccc(c2)C1=O
InChIKey: AZASRRIQYBSWGO-XZWHSSHBSA-N
Target: Plasmepsin IV (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IM16
Assay: Inhibition of Plasmodium falciparum PMIV using DABCYL-ERNIeFLSFP-EDAN as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by FRET based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 559.71, ALogP 4.17, HBA 6, HBD 3, PSA 100.13, QED 0.38
Compound (SMILES): COC(=O)c1cc(C(=O)c2ccc(OC)cc2)n2ccc(CCCc3cc[n+](C)cc3)cc12.[I-]
InChIKey: ZERFUTFKONRLOB-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE
Measurement: IC50 = 38900 nM (pChEMBL 4.409999847412109)
Descriptors: MW 443.52, ALogP 3.97, HBA 5, HBD 0, PSA 60.89, QED 0.23
Compound (SMILES): COc1ccc(Nc2nc(NC[C@H](N)c3ccccc3)nc3c2cnn3C)cc1
InChIKey: LADXCDOVFHLICJ-SFHVURJKSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 389.46, ALogP 3.23, HBA 8, HBD 3, PSA 102.91, QED 0.45
Compound (SMILES): O=c1ccccn1-c1cccc(CN[C@H]2CCC[C@H](Nc3ccc4[nH]ncc4c3)C2)c1
InChIKey: ZFENNUACILVUDK-SFTDATJTSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) by HTRF assay
Measurement: IC50 = 161.6 nM (pChEMBL 6.789999961853027)
Descriptors: MW 413.53, ALogP 4.23, HBA 5, HBD 3, PSA 74.74, QED 0.44
Compound (SMILES): O=S(=O)(c1ccc(Nc2nc(Cl)nc3c(C4=CCCCC4)csc23)cc1)N1CCCC1
InChIKey: JGWLHUWICZHMGD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in Sf9 insect cells using histone H1 and ATP as substrate in presence of [gamma-33P]ATP as substrate by radiometric assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 475.04, ALogP 5.83, HBA 6, HBD 1, PSA 75.19, QED 0.47
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(-c3cn(C)c(=O)c4[nH]ccc34)cc3c2cnn3C2CCCC2)c(=O)[nH]1
InChIKey: DMTDWHKQZPDLDR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by HTRF analysis
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 510.6, ALogP 4.23, HBA 6, HBD 3, PSA 117.57, QED 0.33
Compound (SMILES): COc1ccc2c(c1)CC/C(=C\c1cccnc1)C2=O
InChIKey: FSURPOBTVZYLSS-NTEUORMPSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human recombinant MIF enolase activity using phenylpyruvate as substrate
Measurement: IC50 = 81400 nM (pChEMBL 4.090000152587891)
Descriptors: MW 265.31, ALogP 3.3, HBA 3, HBD 0, PSA 39.19, QED 0.78
Compound (SMILES): C[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1cc(-c2ccccc2O)nnc1N
InChIKey: NLFXZOJMKTYTIY-ZDUSSCGKSA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Binding affinity to PBRM1 bromodomain 2 (unknown origin) assessed as dissociation constant by BROMOscan LeadHunter assay
Measurement: Kd = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 385.47, ALogP 2.88, HBA 7, HBD 2, PSA 104.81, QED 0.82
Compound (SMILES): O=C(NCC(c1scnc1C(F)F)N1CCC(Oc2cncc(F)c2)CC1)c1c(F)cccc1Cl
InChIKey: SHLXKLRKRSHNGV-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z1M0
Assay: Inhibition of mouse P2X7 receptor expressed in HEK293 cells incubated for 5 mins followed by Bz-ATP addition measured after 3 mins by fluorescence based assay
Measurement: IC50 = 26.9 nM (pChEMBL 7.570000171661377)
Descriptors: MW 528.96, ALogP 5.42, HBA 6, HBD 1, PSA 67.35, QED 0.4
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNc1ncc(-c2ccccc2C(=O)OC)o1
InChIKey: XUTMVZWCRVDVSP-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human 293-Dual hSTING-R232 cells assessed as INF-beta activation by measuring lucia luciferase activity by QUANTI-Blue assay
Measurement: EC50 = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 600.64, ALogP 3.86, HBA 12, HBD 3, PSA 181.42, QED 0.14
Compound (SMILES): c1cc(Oc2ccc3c(c2)CNCC3)c2c(-c3ccncc3)c[nH]c2c1
InChIKey: RUMSCUXIQBVANH-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Binding affinity to ROCK2 (unknown origin) assessed as inhibition constant
Measurement: Ki < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 341.41, ALogP 4.67, HBA 3, HBD 2, PSA 49.94, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccc(Cn2cc(CNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)nn2)cc1
InChIKey: MQQINZDUKHAUGJ-LNLFQRSKSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibition constant preincubated for 15 mins and measured by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 220.1 nM (pChEMBL 6.659999847412109)
Descriptors: MW 493.62, ALogP 0.32, HBA 8, HBD 4, PSA 161.1, QED 0.27
Compound (SMILES): O=C(Nc1cnc2[nH]cc(-c3cccnc3)c2c1)c1ccc(F)cc1
InChIKey: NUFOIERLQIZTQS-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human full length recombinant DYRK1A assessed as remaining activity using RRRFRPASPLRGPP as substrate by [gamma-32P]ATP binding based scintillation counting based analysis
Measurement: IC50 = 2252 nM (pChEMBL 5.650000095367432)
Descriptors: MW 332.34, ALogP 4.02, HBA 3, HBD 2, PSA 70.67, QED 0.6
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1C[C@H](N)CN1C(=O)CC[C@@H](NS(=O)(=O)c1ccc(NC(=O)c2ccc(C(N)=O)cc2)cc1)C(=O)O)C(=O)N(C)[C@@H](CCC(=O)O)C(=O)NCCCCC(N)=O
InChIKey: XGGNDAOPHPLHFW-PVNIVXITSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 using MOCAc-Lys-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-N2 as substrate preincubated for 10 to 15 mins followed by substrate addition and measured after 60 to 120 mins by fluorescence based assay
Measurement: Ki = 0.034 nM (pChEMBL 10.470000267028809)
Descriptors: MW 916.02, ALogP -0.53, HBA 12, HBD 9, PSA 360.89, QED 0.06
Compound (SMILES): CN(C)c1nc(Nc2cccc(C(F)(F)F)c2)nc(Nc2cccc(C(F)(F)F)c2)n1
InChIKey: USBWZVQXNOZXFX-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) using alpha-ketoglutarate as substrate incubated for 1 hrs in the presence of NADPH by absorbance based plate reader analysis
Measurement: IC50 = 1232 nM (pChEMBL 5.909999847412109)
Descriptors: MW 442.37, ALogP 5.46, HBA 6, HBD 2, PSA 65.97, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC[C@@H](NC(=S)Nc3ccc(F)cc3)C2)nc1
InChIKey: ZLHNFAACGAYJNG-CYBMUJFWSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 395.49, ALogP 1.43, HBA 5, HBD 3, PSA 100.35, QED 0.67
Compound (SMILES): CCOc1cccc2cc(CNCC[C@H]3CC[C@H](NC(=O)C4CC4)CC3)oc12
InChIKey: ADFNMOVNQSHFOR-RUCARUNLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from Dopamine D2 receptor (unknown origin) expressed in HEK293T cell membrane incubated for 2 hrs by radioligand competitive binding based MicroBeta TriLux reader method
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 384.52, ALogP 4.4, HBA 4, HBD 2, PSA 63.5, QED 0.63
Compound (SMILES): N[C@H]1CC[C@H](Nc2cc(Nc3ccc(S(=O)(=O)N4CCCC4)cc3)c3ncc(Br)n3n2)CC1
InChIKey: VVWSRAZIHOAUKP-JCNLHEQBSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human FLT3-D835Y mutant expressed in Sf9 insect cells using AGLT peptide and ATP as substrate in presence of [gamma-33P]ATP as substrate by radiometric assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 534.48, ALogP 3.7, HBA 8, HBD 3, PSA 117.65, QED 0.44
Compound (SMILES): O=C1C=C(Sc2ccc(F)cc2)C(=O)c2c(O)cccc21
InChIKey: BLOAEHAYJXOIAI-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of human recombinant PDI assessed as inhibition of E-GSH formation using Di-E-GSSG as substrate measured for 60 mins in presence of DTT by fluorescence based analysis
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 300.31, ALogP 3.59, HBA 4, HBD 1, PSA 54.37, QED 0.92
Compound (SMILES): O=C1NC(NC2COC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: YKFHBMIPXGSMRS-JYOAFUTRSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 300.34, ALogP 1.11, HBA 6, HBD 2, PSA 75.61, QED 0.81