lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cn(Cc2cccc(-c3ccc(N)nc3)c2)c(=O)cc1-c1cc(Cl)ccc1OC(F)F
InChIKey: BIWLCGWMZYATTK-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human FXIa using p-Glu-Pro-Arg-pNA.HCl as substrate incubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader analysis
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 483.9, ALogP 5.47, HBA 6, HBD 1, PSA 79.37, QED 0.38
Compound (SMILES): CC1=C(CC(=O)N2Cc3cn(S(C)(=O)=O)nc3C2)C(c2ccc(F)c(F)c2)NC(=O)N1
InChIKey: UZYQPUVQKWLYNM-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin) assessed as hydrolysis rate using Gly-pro-p-nitroanilide as substrate measured after 20 mins incubation by fluorometric assay
Measurement: IC50 = 478 nM (pChEMBL 6.320000171661377)
Descriptors: MW 451.46, ALogP 1.53, HBA 6, HBD 2, PSA 113.4, QED 0.73
Compound (SMILES): O=C(CCCCCCn1cc(-c2cc(Oc3ccc(NC(=O)Nc4ccon4)cc3)ccn2)cn1)NO
InChIKey: DNVBUXUBLIFUEJ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed substrate addition and measured after 1 hr by caliper EZ reader II analysis
Measurement: IC50 = 7010 nM (pChEMBL 5.150000095367432)
Descriptors: MW 505.54, ALogP 4.83, HBA 9, HBD 4, PSA 156.43, QED 0.12
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)[C@@H](C)CC)[C@@H](C)CC
InChIKey: ZZFKFEFYCZUACE-VNVZFVECSA-N
Target: Inactive tyrosine-protein kinase transmembrane receptor ROR1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01973
Assay: Binding affinity to N-terminal His/GST-tagged recombinant human ROR1 (453 to 783 residues) extracted from baculovirus infected insect cells assessed as dissociation constant by SPR analysis
Measurement: Kd = 40.5 nM (pChEMBL 7.389999866485596)
Descriptors: MW 1403.51
Compound (SMILES): Nc1nc2ccc(C(=O)N3CCOCC3c3ccc(C(F)(F)F)cn3)cc2c2c1COC2
InChIKey: VLATUPQLJRWQGW-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) preincubated with compound for 24 hrs in presence of SAM and MTA followed by Histone H4 (1-21)-Lys(Biotin) peptide addition and measured after 2 hrs by MTase-Glo reagent based assay
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 444.41, ALogP 3.47, HBA 6, HBD 1, PSA 90.57, QED 0.65
Compound (SMILES): Cc1ccc(C(=O)/C=C/c2cc(O)c(O)c(Br)c2Br)cc1
InChIKey: NMYKGJSXVUTTBH-VOTSOKGWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Allosteric inhibition of PTP1B (unknown origin) using pNPP as substrate incubated for 30 mins by spectrophotometry
Measurement: IC50 = 1995 nM (pChEMBL 5.699999809265137)
Descriptors: MW 412.08, ALogP 4.83, HBA 3, HBD 2, PSA 57.53, QED 0.43
Compound (SMILES): CCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(CC3(C)CC3)CC2)C1)C(C)C
InChIKey: OFINTABVMMMZJX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 495.64, ALogP 4.98, HBA 6, HBD 0, PSA 61.8, QED 0.51
Compound (SMILES): Cn1cc[n+](CCCC(=O)N[C@@H](CCCCNC(=S)CCCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)c1
InChIKey: VYHVOPIGRVBXOJ-OALUTQOASA-O
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of SIRT5 (unknown origin) using Ac-LGKglu-AMC as substrate
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 582.75, ALogP -0.85, HBA 7, HBD 8, PSA 221.33, QED 0.03
Compound (SMILES): CSc1nc(-c2cccc(NC(=O)c3cccc(O)c3)c2)c(-c2ccnc(NC(C)=O)c2)[nH]1
InChIKey: ODESFWUAWDIXAC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Reversible inhibition of wildtype EGFR (696 to 1022 residues) (unknown origin) extracted from baculovirus infected Sf9 insect cells in presence of ATP by HTRF assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 459.53, ALogP 4.78, HBA 6, HBD 4, PSA 120, QED 0.31
Compound (SMILES): CC(C)c1n[nH]cc1-c1ccnc(Nc2ccc3c(c2)N(C(C)C)[C@H](C)C(=O)N3C)n1
InChIKey: FEPYKPHTZRUKOA-OAHLLOKOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 2 to 4 hrs under dark condition by FP assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 419.53, ALogP 4.31, HBA 6, HBD 2, PSA 90.04, QED 0.64
Compound (SMILES): Cc1c(Cn2c(=O)c(C(=O)O)cn(-c3ccc(N4C(=O)NCC4C)cc3)c2=O)cccc1C(F)(F)F
InChIKey: QPPFXJPEXKPPCU-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase using Abz-HPFHL-Lys(Dnp)-NH2 as substrate by fluorescence based analysis
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 502.45, ALogP 2.99, HBA 6, HBD 2, PSA 113.64, QED 0.56
Compound (SMILES): O=c1c(-c2ccc3ncccc3c2)nc2cnc(NCC(F)(F)F)nc2n1-c1ccc(OC(F)F)cc1
InChIKey: BGLPITNKMHUDFA-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) using L-methionine and ATP as substrate preincubated with compound for 10 mins followed by substrate addition and measured after 60 mins by kinase-glo max reagent based microplate reader analysis
Measurement: IC50 = 434.7 nM (pChEMBL 6.360000133514404)
Descriptors: MW 514.41, ALogP 4.97, HBA 8, HBD 1, PSA 94.82, QED 0.32
Compound (SMILES): C[C@H]1CC[C@H](c2ccc3scnc3c2)N(C(=O)C(=O)Nc2cnc(N)c(C3COC3)c2)C1
InChIKey: AJBWENWHAALXGD-ORAYPTAESA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in MTAP-null human HAP1 cells assessed as decrease in SDMA level incubated for 24 hrs by ICW assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 451.55, ALogP 3.33, HBA 7, HBD 2, PSA 110.44, QED 0.59
Compound (SMILES): O=C(NO)c1ccc(CN2C(=O)C3=C(CCN(Cc4cccc(F)c4)C3)N3CCN=C23)cc1
InChIKey: IXKOPZCKMOAKGK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) incubated for 30 mins by fluorometric analysis
Measurement: IC50 = 64.42 nM (pChEMBL 7.190000057220459)
Descriptors: MW 449.49, ALogP 2.12, HBA 6, HBD 2, PSA 88.48, QED 0.54
Compound (SMILES): COc1cn(Cc2ccc(F)c(-c3ccc(C(N)=O)cc3F)c2)c(=O)cc1-c1cc(Cl)ccc1-n1cnnn1
InChIKey: SBNACAOJYMQSME-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human FXIa using p-Glu-Pro-Arg-pNA.HCl as substrate incubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader analysis
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 548.94, ALogP 4.25, HBA 8, HBD 1, PSA 117.92, QED 0.32
Compound (SMILES): Cc1c(NC(=O)c2cccc(F)c2N)cccc1-c1ccc2c(=O)[nH]c3cc(C(C)(C)O)ccc3n12
InChIKey: AUKYXJKUUWVMDS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by HTRF analysis
Measurement: IC50 = 49.2 nM (pChEMBL 7.309999942779541)
Descriptors: MW 484.53, ALogP 4.96, HBA 5, HBD 4, PSA 112.62, QED 0.27
Compound (SMILES): Cc1sc(C(=O)Nc2cc(Cl)cc(NS(C)(=O)=O)c2)cc1-c1ccc(C(F)(F)F)cn1
InChIKey: KXTOZGRWLAVUNL-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase A (SINGLE PROTEIN), Homo sapiens
UniProt: Q08211
Assay: Inhibition of human DHX9 using double-stranded RNA and ATP as substrate pre-incubated for 15 mins followed by substrate addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 489.93, ALogP 5.41, HBA 5, HBD 2, PSA 88.16, QED 0.5
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(NC(=O)N3CCC(F)CC3)cc2)ncc1Cl
InChIKey: UTTUTAZSFQHZBZ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) in presence of substrate/ATP incubated for 40 mins by kinase-Glo plus luminescence kinase assay
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 497.96, ALogP 4.94, HBA 6, HBD 4, PSA 111.28, QED 0.38
Compound (SMILES): Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)NCc1ccc(NC(=O)CCCCCC(=O)Nc2ccccc2N)cc1
InChIKey: NDLIRNVTQUEIKX-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 652.82, ALogP 7.06, HBA 8, HBD 4, PSA 159.23, QED 0.08
Compound (SMILES): CCC1=N[C@H](C)CC1(c1ccccc1)c1ccccc1
InChIKey: UPZKJIHNKKJIKX-OAHLLOKOSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Antagonist activity at GluN1/GluN2A receptor (unknown origin) overexpressed in CHO cells assessed as inhibition of Ca2+ flux incubated for 24 hrs in presence of glycine/L-glutamate by FLIPR assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 263.38, ALogP 4.62, HBA 1, HBD 0, PSA 12.36, QED 0.77
Compound (SMILES): O=S(=O)(Nc1nnc2ccccn12)c1ccccc1
InChIKey: NVHSBWIRAWVZKS-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of KAT6A (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 274.31, ALogP 1.53, HBA 5, HBD 1, PSA 76.36, QED 0.79
Compound (SMILES): COc1cccc(-c2cc(C(=O)Nc3nc(CN4CCOCC4)ns3)c(C)o2)c1
InChIKey: QGUOYQWTLNRJTM-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at Androgen receptor in human LNCaP cells transfected with ARR2PB-eGFP incubated for 3 days by synergy H1 microplate reader analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 414.49, ALogP 3.2, HBA 8, HBD 1, PSA 89.72, QED 0.66
Compound (SMILES): COc1ccc(-c2cc(-c3cccc(C(N)=O)n3)no2)c(O[C@H]2CC[C@@H](O)CC2)n1
InChIKey: LOWYRCBYIYUVML-BETUJISGSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 (unknown origin)
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 410.43, ALogP 2.59, HBA 8, HBD 2, PSA 133.59, QED 0.63
Compound (SMILES): O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)CCC(=O)NC1(C(=O)N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)CC1)C(=O)O)C(=O)O
InChIKey: JPTUUXVJEKFYKW-VMPREFPWSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) by biotinylated NAD+-based luminescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 850.86, ALogP 0.72, HBA 10, HBD 8, PSA 297.6, QED 0.07
Compound (SMILES): O=C(NO)c1ccc(Cn2nc(C(=O)Nc3ccccc3)cc2C(F)(F)F)cc1
InChIKey: FHXHKANEXJWASJ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using RHKK(Ac)AMC as substrate
Measurement: IC50 = 5.52 nM (pChEMBL 8.260000228881836)
Descriptors: MW 404.35, ALogP 3.32, HBA 5, HBD 3, PSA 96.25, QED 0.45
Compound (SMILES): O=C(Nc1ccc(O)c(O)c1)c1cc(O)cc(O)c1
InChIKey: PPOUDJFEZNAPNA-UHFFFAOYSA-N
Target: Arginase-1 (SINGLE PROTEIN), Bos taurus
UniProt: Q2KJ64
Assay: Inhibition of bovine Arg-1 using L-ARG as substrate incubated for 60 mins by OPA colorimetric analysis
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 261.23, ALogP 1.76, HBA 5, HBD 5, PSA 110.02, QED 0.42
Compound (SMILES): CC(C)n1cc(-n2cc(C(=O)Nc3cccc(C(=O)O)n3)c3c4ccccc4n(C)c(=O)c32)cn1
InChIKey: QVTWLEYVGPDPEO-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) using LPC 16:0 as substrate assessed as choline release from LPC 16:0 preincubated for 20 mins followed by substrate addition and measured after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 470.49, ALogP 3.61, HBA 8, HBD 2, PSA 124.04, QED 0.4
Compound (SMILES): CCc1cc2c(cc1N1CCC(N3CCN(C(=O)CCC(=O)c4ccc(OC)cc4)CC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: BQKOGLJHRVFVGA-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type ALK (unknown origin) by Eurofins kinase profiler method
Measurement: IC50 = 23.8 nM (pChEMBL 7.619999885559082)
Descriptors: MW 671.84, ALogP 6.26, HBA 7, HBD 1, PSA 109.74, QED 0.22
Compound (SMILES): C[C@H]1CC[C@H](c2ccc3scnc3c2)N(C(=O)C(=O)Nc2cnc(N)c([C@@H]3CCOC3)c2)C1
InChIKey: NRSQSLUDPFXEKE-YYFZDKIDSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in MTAP-null human HAP1 cells assessed as decrease in SDMA level incubated for 24 hrs by ICW assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 465.58, ALogP 3.72, HBA 7, HBD 2, PSA 110.44, QED 0.57
Compound (SMILES): CSc1ccccc1Nc1nc(N2CC[C@@H](N)C2)cc(C(F)(F)F)c1C#N
InChIKey: FVPKMYHVWXJPEM-LLVKDONJSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of recombinant His-tagged human KHK-C using D-fructose as substrate incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 393.44, ALogP 3.97, HBA 6, HBD 2, PSA 77.97, QED 0.77
Compound (SMILES): Fc1cccc(Cc2nnc(SCc3ccccc3)n2CCc2c[nH]cn2)c1
InChIKey: WJUJUPVRQYJOLX-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-Tyr- SRIF-14 from human SST-2A assessed as inhibition constant incubated for 90 mins by gamma counter based competitive radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 393.49, ALogP 4.27, HBA 5, HBD 1, PSA 59.39, QED 0.45
Compound (SMILES): O=C(O)c1cc2c(nc(CN3CCC(Oc4cccc(Cc5ccccc5F)n4)CC3)n2C[C@@H]2CCO2)s1
InChIKey: BSXXVHGZJPGSDI-NRFANRHFSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at N-terminal hemagglutinin-tagged human GLP-1R expressed in CHO cells co-transfected with pcDNA3.0 assessed as increase in intracellular cAMP accumulation incubated for 30 mins by microplate reader analysis
Measurement: EC50 = 81.02 nM (pChEMBL 7.090000152587891)
Descriptors: MW 536.63, ALogP 4.75, HBA 8, HBD 1, PSA 89.71, QED 0.33
Compound (SMILES): COc1cc(Cn2c3ccc(Cl)cc3c3cc(C(=O)NCc4ccccn4)ncc32)cc(OC)c1
InChIKey: RUSDXPWWMGMQHS-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of full length N-terminal his-tagged SIRT3 (unknown origin) deacetylation activity expressed in Escherichia coli BL21 (DE3) using RHKK-Ac-AMC as substrate incubated for 2 hrs by FDL analysis relative to control
Measurement: IC50 = 9050 nM (pChEMBL 5.039999961853027)
Descriptors: MW 486.96, ALogP 5.23, HBA 6, HBD 1, PSA 78.27, QED 0.34
Compound (SMILES): O=C(Cc1nnn[nH]1)Nc1ccccc1
InChIKey: WSZXJUNYWNMAOE-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 assessed as inhibition constant incubated for 15 mins by stopped-flow technique
Measurement: Ki = 4520 nM (pChEMBL 5.340000152587891)
Descriptors: MW 203.21, ALogP 0.38, HBA 4, HBD 2, PSA 83.56, QED 0.75
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](OCc4ccc(Cc5ccc(F)cc5)cn4)C=C[C@@]31CCN(C)C2
InChIKey: ZNWIBXRIDFGOIH-XXJPWZBZSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition by DTNB reagent based Ellman's method
Measurement: IC50 = 1008 nM (pChEMBL 6)
Descriptors: MW 486.59, ALogP 5.2, HBA 5, HBD 0, PSA 43.82, QED 0.45
Compound (SMILES): CCOC(=O)c1nn(-c2ccnc(N[C@H]3CCCN(C(=O)C4CC4)C3)n2)cc1/C=C/c1ccccc1
InChIKey: XMUOVUVFIICHEF-NEQMZLFVSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ATF as substrate in presence of [gamma-33P]ATP incubated for 40 mins by scintillation counter analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 486.58, ALogP 3.82, HBA 8, HBD 1, PSA 102.24, QED 0.48
Compound (SMILES): N#CC1=C2N=C(N)c3ccccc3N2C2=C(C(=O)CCC2)C1c1ccc(F)c(F)c1
InChIKey: RSIXHJJORAWLQV-UHFFFAOYSA-N
Target: Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92835
Assay: Inhibition of human SHIP-1 (397 to 715 residues) catalytic domain expressed in Rosetta DE3 BL21 cells using 1-(1,2-dioctanoylphosphatidyl) inositol-3,4,5-trisphosphate as substrate by malachite green based spectramax microplate reader analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 402.4, ALogP 4.03, HBA 5, HBD 1, PSA 82.48, QED 0.78
Compound (SMILES): CNC(=O)c1ccc(N2CCN(CC3C(=O)c4c5c(nn4C)N(C)C(=O)NC5=C3F)CC2)c(F)n1
InChIKey: WXJFPSHXXUJIFM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) measured after 2 hrs by ELISA
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 486.48, ALogP 0.75, HBA 8, HBD 2, PSA 115.7, QED 0.61
Compound (SMILES): COc1ccc2nc(-c3cc(C)cc4nc(OC(C)C)ncc34)sc2c1
InChIKey: OTQWAOFJWNLXHQ-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: O88634
Assay: Antagonist activity at PAR4 in mouse washed platelets assessed as inhibition of gamma-PAR4 agonist peptide (AYPGKF-NH2)-induced platelet aggregation preincubated for 5 mins followed by peptide addition and measured after 5 mins by aggregometer
Measurement: IC50 = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 365.46, ALogP 5.01, HBA 6, HBD 0, PSA 57.13, QED 0.51
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)C=C[C@@]5(C[C@@H]4C(=O)c4cccc(NC(C)=O)c4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: VVVQXVJTKRILHI-SMHPFREUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from rat MOR expressed in CHO cell membrane assessed as inhibition constant incubated for 30 mins by liquid scintillation counting method
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 540.66, ALogP 4.54, HBA 6, HBD 1, PSA 77.1, QED 0.41
Compound (SMILES): COc1ccc(Cc2cccc(OC3CCN(Cc4nc5sc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)cc1
InChIKey: SGTUDQPMZHJLQI-QHCPKHFHSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at N-terminal hemagglutinin-tagged human GLP-1R expressed in CHO cells co-transfected with pcDNA3.0 assessed as increase in intracellular cAMP accumulation incubated for 30 mins by microplate reader analysis
Measurement: EC50 = 20.38 nM (pChEMBL 7.690000057220459)
Descriptors: MW 548.67, ALogP 4.62, HBA 9, HBD 1, PSA 98.94, QED 0.31
Compound (SMILES): CN1CCC(n2cc(-c3cnc4[nH]cc(-c5cc(Cl)cc(Cl)c5)c4c3)cn2)CC1
InChIKey: SUCLVIUSBIZHBG-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A using DYTKtide as substrate incubated for 60 mins in presence of ATP by ADP-gloreagent based multimode reader analysis
Measurement: IC50 = 459 nM (pChEMBL 6.340000152587891)
Descriptors: MW 426.35, ALogP 5.67, HBA 4, HBD 1, PSA 49.74, QED 0.46
Compound (SMILES): c1ccc(CCN(CCc2ccc3nc[nH]c3n2)CC2CCC2)cc1
InChIKey: YGYIRDBGGVUFML-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR stably expressed in CHO-K1 cell membranes assessed as increase in [35S]GTPgammaS binding
Measurement: EC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 334.47, ALogP 3.85, HBA 3, HBD 1, PSA 44.81, QED 0.68
Compound (SMILES): O=C(CN1C(=O)c2cccnc2C1=O)Nc1cc(Cl)cc(-c2ccccc2)c1
InChIKey: AFIYEKLOOJKHAK-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of human cGAS using ATP,GTP and dsDNA as substrate incubated for 3 hrs by Kinase-glo max luminescent kinase assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 391.81, ALogP 3.64, HBA 4, HBD 1, PSA 79.37, QED 0.69
Compound (SMILES): NCCC[C@H](NC(=O)[C@H](CCCCNC(=S)CCCC(=O)O)NC(=O)OCc1ccccc1)C(N)=O
InChIKey: PYQCHERCTMPUSE-OALUTQOASA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of SIRT5 (unknown origin) using Ac-LGKglu-AMC as substrate
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 523.66, ALogP 1.33, HBA 7, HBD 6, PSA 185.87, QED 0.12
Compound (SMILES): C[C@H]([C@H](O)c1ccc2[nH]ncc2c1)N1CCC(Cc2ccccc2)CC1
InChIKey: KHJQFGRCUADZPC-ZHRRBRCNSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from human GluN2B receptor extracted from mouse LTK- cell membrane assessed as inhibition constant by competitive binding assay
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 349.48, ALogP 3.94, HBA 3, HBD 2, PSA 52.15, QED 0.73
Compound (SMILES): Cc1nn(-c2ccc(F)cc2)c(-n2ccnc2)c1C(=O)NC(C)C
InChIKey: HCAXKJNRRAWXLR-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of 6His-tagged human Aurora kinase A incubated for 30 mins in presence of ATP by Kinase-Glo luminescence assay
Measurement: IC50 = 458.6 nM (pChEMBL 6.340000152587891)
Descriptors: MW 327.36, ALogP 2.64, HBA 5, HBD 1, PSA 64.74, QED 0.8
Compound (SMILES): CCn1ccc(-c2cc(-c3cnn(C)c3)cc([C@@H](C)NC(=O)c3ccccc3CCC(=O)NNC(=O)/C=C/C(=O)NC3CC(F)(F)C3)c2)n1
InChIKey: DFACRMQZTAFFHA-VDZCTEQFSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 PL protease preincubated for 30 mins followed by substrate addition measured after 3 hrs
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 672.74, ALogP 4.01, HBA 8, HBD 4, PSA 152.04, QED 0.13
Compound (SMILES): N#CC1=C2N=C(N)c3ccccc3N2C2=C(C(=O)CCC2)C1c1cc2ccccc2o1
InChIKey: WDAAIDVPXQVRPM-UHFFFAOYSA-N
Target: Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92835
Assay: Inhibition of human SHIP-1 (397 to 715 residues) catalytic domain expressed in Rosetta DE3 BL21 cells using 1-(1,2-dioctanoylphosphatidyl) inositol-3,4,5-trisphosphate as substrate by malachite green based spectramax microplate reader analysis
Measurement: IC50 = 28200 nM (pChEMBL 4.550000190734863)
Descriptors: MW 406.45, ALogP 4.5, HBA 6, HBD 1, PSA 95.62, QED 0.64
Compound (SMILES): CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@H]5C[C@@](C)(CNC(=O)NCc6ccc(OC(F)(F)F)cc6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: OBXKKUJZXFAONU-IAGRJQBXSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of C57BL/6J mouse cortex sEH using 14,15-EET as substrate preincubated for 15 mins followed by substrate addition measured after 2 hrs by UPLC-MS/MS analysis
Measurement: IC50 = 16.9 nM (pChEMBL 7.769999980926514)
Descriptors: MW 672.87, ALogP 8.73, HBA 4, HBD 3, PSA 87.66, QED 0.29
Compound (SMILES): Cc1cc(C)cc(-c2cc(-c3cnc(C(=O)NCC(=O)O)c(O)c3)on2)c1
InChIKey: UVPYWRFHTNHVAF-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Binding affinity to PHD2 (181 to 462 residues) (unknown origin) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 3383 nM (pChEMBL 5.46999979019165)
Descriptors: MW 367.36, ALogP 2.54, HBA 6, HBD 3, PSA 125.55, QED 0.63
Compound (SMILES): Brc1cn[nH]c1-c1ccncc1
InChIKey: LKKNQJJSEMQTHQ-UHFFFAOYSA-N
Target: PC4 and SFRS1-interacting protein (SINGLE PROTEIN), Homo sapiens
UniProt: O75475
Assay: Binding affinity to N- terminal His6-tag LEDGF PWWP domain (1 to 93 residues) (unknown origin) expressed in Escherichia coli assessed as dissociation constant incubated for overnight by NMR analysis
Measurement: Kd = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 224.06, ALogP 2.23, HBA 2, HBD 1, PSA 41.57, QED 0.81
Compound (SMILES): N#Cc1ccc(COc2cccccc2=O)cc1
InChIKey: WQJUWUHKKDMSPZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA-I incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 8310 nM (pChEMBL 5.079999923706055)
Descriptors: MW 237.26, ALogP 2.5, HBA 3, HBD 0, PSA 50.09, QED 0.82
Compound (SMILES): O=C(c1cnn2c(C(F)F)cc(-c3ccc(Cl)cn3)nc12)N1C[C@H]2CCCC[C@H]2C1
InChIKey: YZQQVTMVIUYJMT-BETUJISGSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Inhibition of human TLR4 in LPS-stimulated HEK-Blue hTLR4 cells assessed as reduction in SEAP activity incubated for 24 hrs by microplate reader assay
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 431.87, ALogP 4.64, HBA 5, HBD 0, PSA 63.39, QED 0.61
Compound (SMILES): CN(C)c1ccc(-c2ccc3[nH]cc(-c4ccnc(N)n4)c3c2)cc1
InChIKey: LPMGRNQXZAARHW-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of PIKfyve (unknown origin) using PI(3)P:PS as substrate incubated for 60 mins in presence of ATP
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 329.41, ALogP 3.94, HBA 4, HBD 2, PSA 70.83, QED 0.6
Compound (SMILES): N#Cc1nccc(C(=O)NCc2c[nH]c3cc(OCc4ccccc4)ccc23)n1
InChIKey: ASASHFGHXCLASH-UHFFFAOYSA-N
Target: Deubiquitinase and deneddylase Dub1 (SINGLE PROTEIN), Chlamydia trachomatis serovar L2 (strain ATCC VR-902B / DSM 19102 /434/Bu)
UniProt: B0B9A0
Assay: Inhibition of recombinant Chlamydia trachomatis DUB1 (130 to 401 residues) using Ub-Rh110Gly as fluorogenic substrate incubated for 60 mins by enzymatic analysis
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 383.41, ALogP 3.34, HBA 5, HBD 2, PSA 103.69, QED 0.53
Compound (SMILES): COCCOc1ccc(C(N)=O)c(-c2c(Cl)ccc3c2C[C@@](CNCCCCCCCCc2cccc4c2CN(C2CCC(=O)NC2=O)C4=O)(c2ccccc2)O3)c1F
InChIKey: VHRTZWFQKNKCOB-ZKWXTHLQSA-N
Target: Transcriptional enhancer factor TEF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28347
Assay: Binding affinity to TEAD1 (208 to 426 residues)(unknown origin) extracted from Escherichia coli incubated for 1 hr by FP assay
Measurement: Ki = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 825.38, ALogP 7.03, HBA 8, HBD 3, PSA 149.29, QED 0.07
Compound (SMILES): Cc1nc2cc(Nc3nccc(Oc4c(C)cc(/C=C/C#N)cc4C)n3)ccc2s1
InChIKey: SBAYLEIXGQLUEQ-SNAWJCMRSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 Reverse transcriptase incubated for 1 hrs by ELISA analysis
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 413.51, ALogP 6.08, HBA 7, HBD 1, PSA 83.72, QED 0.4
Compound (SMILES): Cc1nsc(NC(=O)c2cc(-c3cccc(C(F)(F)F)c3)oc2C)n1
InChIKey: SCPONBJQOKIFKH-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at Androgen receptor in human LNCaP cells transfected with ARR2PB-eGFP incubated for 3 days by synergy H1 microplate reader analysis
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 367.35, ALogP 4.69, HBA 5, HBD 1, PSA 68.02, QED 0.73
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1cccc(C(F)(F)F)c1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@H](O)S(=O)(=O)[O-].[Na+]
InChIKey: KOKDRBNCVDMTCL-APOGNCJWSA-M
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L (unknown origin)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 553.56, ALogP 1.56, HBA 7, HBD 5, PSA 171.13, QED 0.26
Compound (SMILES): CC(C#N)c1ccc(N)c(I)c1
InChIKey: CSNQQTFFPIFPEA-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of recombinant human ERAP1 using L-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by fluorescence based assay
Measurement: IC50 = 42700 nM (pChEMBL 4.369999885559082)
Descriptors: MW 272.09, ALogP 2.5, HBA 2, HBD 1, PSA 49.81, QED 0.63
Compound (SMILES): COc1cc(-c2cn(C)c(=O)c3cnccc23)c(OC)cc1CN1CC(N)C1
InChIKey: IBUDVGXIUXZKEG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95696
Assay: Inhibition of BRD1 (unknown origin)
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 380.45, ALogP 1.76, HBA 7, HBD 1, PSA 82.61, QED 0.73
Compound (SMILES): O=C1Nc2c(cccc2-c2ccc3[nH]ccc3c2)/C1=C/c1ccnc2ccccc12
InChIKey: KGEBQFUOGXMZRU-JCMHNJIXSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using Gly-Phe-AFC as substrate preincubated for 3 hrs followed by substrate addition and measured after 1 hr by fluorescence based multifunctional microplate reader analysis
Measurement: IC50 = 195.2 nM (pChEMBL 6.710000038146973)
Descriptors: MW 387.44, ALogP 5.88, HBA 2, HBD 2, PSA 57.78, QED 0.37
Compound (SMILES): Cc1cc(C)c(-c2ncc3c(cc(CN4CC[C@H](N)C4)n3C)c2-c2ccc(C#N)c(F)c2)cc1C
InChIKey: XWZZOBNUSPMJFQ-QFIPXVFZSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal GST-tagged recombinant human LSD1 (172 to 852 residues) expressed in Baculovirus insect cells using Bio-H3K4me2 (1 to 24 residues) as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 467.59, ALogP 5.38, HBA 5, HBD 1, PSA 70.87, QED 0.44
Compound (SMILES): O=C1CC(c2ccccc2)Cc2nc(Nc3ccccc3)ncc21
InChIKey: JBICVQRAHFVJBS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells assessed as inhibition constant using kynuramine as substrate preincubated with compound for 2 mins followed by substrate addition
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 315.38, ALogP 4.13, HBA 4, HBD 1, PSA 54.88, QED 0.79
Compound (SMILES): COCC(C)N1CCC(c2cc3c(-c4cnn(CC5CC5)c4)c(Cl)cnc3[nH]2)CC1
InChIKey: AAUJENUAEZGRJZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 393.6 nM (pChEMBL 6.409999847412109)
Descriptors: MW 427.98, ALogP 4.7, HBA 5, HBD 1, PSA 58.97, QED 0.59
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@H]1CNC(=O)CC[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: JGLIDMLRWIZBPG-NMYVUWQISA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]-CXCL12 from CXCR4 (unknown origin) overexpressed in human CCRF-CEM cells incubated for 1 hrs by gamma-counter
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 975.08, ALogP -3.7, HBA 12, HBD 16, PSA 422.58, QED 0.03
Compound (SMILES): CCCCC#Cc1nc(N)c2nc(-c3ccco3)n([C@H]3[C@H](O)[C@H](O)[C@@H]4C[C@@H]43)c2n1
InChIKey: NNSNEBHCFZYLRN-RBGFHWGBSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human A2AAR extracted from human HeLa cell membrane assessed as inhibition constant incubated for 30 mins by beta scintillation counter analysis
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 393.45, ALogP 2.12, HBA 8, HBD 3, PSA 123.22, QED 0.46
Compound (SMILES): CCOc1ccc(-c2nc(C)c(C(=O)O)s2)cc1
InChIKey: GRPDYMCIQAAWNO-UHFFFAOYSA-N
Target: RISC-loading complex subunit TARBP2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15633
Assay: Binding affinity to 6His tagged recombinant TRBP (unknown origin) extracted from Escherichia coli BL21(DE3) assessed as dissociation constant by surface plasmon resonance assay
Measurement: Kd = 11.67 nM (pChEMBL 7.929999828338623)
Descriptors: MW 263.32, ALogP 3.22, HBA 4, HBD 1, PSA 59.42, QED 0.92
Compound (SMILES): Cc1ccc(-c2cc3c(cc2-c2ccc(F)cc2)C(=O)NC3)cn1
InChIKey: BPFJLTWVXHBHCL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Negative allosteric modulator activity at rat mGluR3 receptor by TI flux assay-based fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 318.35, ALogP 4.11, HBA 2, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): C[C@@H](O)[C@H]1CN(CCN(CCN2C[C@H](CCO)N(CCCC3CCCCC3)C2=N)CCN2C(=N)NC[C@@H]2C)C(=N)N1CCc1ccc(F)cc1
InChIKey: IVFVJHDUXOLBIQ-YVKRFGKHSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse MC3R expressed in HEK293 cells by Schild analysis
Measurement: Kd = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 698.98, ALogP 2.86, HBA 6, HBD 6, PSA 143.48, QED 0.13
Compound (SMILES): O=C(O)[C@H](c1cc(F)ccc1[C@H]1CCOC1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIKey: WCPPIWIMDFTABK-CLLDFNAGSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of fluorescein labeled ACRGDGWC from human Integrin alphaVbeta1 preincubated for 15 mins followed by fluorescein labeled ACRGDGWC addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 497.61, ALogP 4.32, HBA 6, HBD 2, PSA 83.92, QED 0.47
Compound (SMILES): C=C(C)[C@H]1CCC(C)=C[C@@H]1c1c(O)cc(C(C)(C)CCCCCC)cc1O
InChIKey: MPJURNPNPDQYSY-RTWAWAEBSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]HU-243 from CB2 receptor (unknown origin) extracted from green monkey COS-7 cell membrane assessed as inhibition constant incubated for 90 mins
Measurement: Ki = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 370.58, ALogP 7.36, HBA 2, HBD 2, PSA 40.46, QED 0.37
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](c2cc(OCCCCN3CCC(c4ccc5c(c4)C(C)(C)c4nc(=O)c6c(Cl)cccc6n4-5)CC3)no2)C(C)C)cc1
InChIKey: BCFXYRJITKSCTA-LGCRIPIUSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Binding affinity to SMARCA4 (unknown origin) incubated for 30 mins by HTRF assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 932.59, ALogP 8.72, HBA 12, HBD 2, PSA 155.92, QED 0.1
Compound (SMILES): N#Cc1ccc2nc(Cl)n(-c3ccc(Cl)c(NS(=O)(=O)c4c(F)cccc4F)c3)c(=O)c2c1
InChIKey: ZCLCBPITLFHACB-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BHB0
Assay: Antagonist activity at mouse NOD1 expressed in HEK-Blue cells assessed as decrease in SEAP secretion incubated for 3 hrs followed by C12-iE-DAP stimulation for 20 hrs by spectrophotometry
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 507.31, ALogP 4.64, HBA 6, HBD 1, PSA 104.85, QED 0.41
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](NC(=S)Nc2nc(-c3ccc(Br)cc3)cc(-c3ccc(N(C)C)cc3)n2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: PSAOJPDIWFINHC-PXPWAULYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate incubated for 10 mins by spectrophotometric assay
Measurement: IC50 = 14130 nM (pChEMBL 4.849999904632568)
Descriptors: MW 758.65, ALogP 4.01, HBA 13, HBD 2, PSA 167.51, QED 0.17
Compound (SMILES): CN(c1ccc(N2C(=O)CC(=O)Nc3c2ccc2ccccc32)cc1)S(=O)(=O)c1ccccc1
InChIKey: FZSKHODKPDRZIB-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor overexpressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium responses by Fluo-4 AM/Ca2+ Flux assay
Measurement: IC50 = 683 nM (pChEMBL 6.170000076293945)
Descriptors: MW 471.54, ALogP 4.67, HBA 4, HBD 1, PSA 86.79, QED 0.44
Compound (SMILES): Cc1cc(-c2ccc(C#N)cc2)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(=O)(=O)N4CCC(O)CC4)cc3)CC2)ncc1CO
InChIKey: KKBLCIGAWAMRPQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 682.85, ALogP 5.14, HBA 10, HBD 3, PSA 151.91, QED 0.21
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)Nc3cccc(/C(N)=N/O)c3)c2c1
InChIKey: MXWPEPSYKDACAS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BChE using BTCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 367.41, ALogP 2.64, HBA 4, HBD 5, PSA 124.76, QED 0.2
Compound (SMILES): O=C(NCCCC[C@H](NC(=O)C1CC12CCCC2)c1ncc(-c2ccc3ccccc3c2)[nH]1)c1c(O)cccc1F
InChIKey: NOOQDDMQDIIQBJ-JKGBFCRXSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) incubated for 30 mins by ALIS assay
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 554.67, ALogP 6.41, HBA 4, HBD 4, PSA 107.11, QED 0.17
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1CN1CCC(COc2ccc(C(=O)O)cc2Cl)CC1
InChIKey: AZXKKYDFIWDNOE-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) expressed in human HepG2 cells incubated for 24 hrs by cell based analysis
Measurement: EC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 537.87, ALogP 7.41, HBA 5, HBD 1, PSA 75.8, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)/C=C/c2cn(Cc3cn(-c4ccc(S(N)(=O)=O)cc4)nn3)c3ccccc23)cc1
InChIKey: GYWNYTUZNTVKCW-XNTDXEJSSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human Carbonic anhyrase 2 assessed as inhibition constant pre-incubated for 10 mins by stopped-flow instrument based assay
Measurement: Ki = 36.2 nM (pChEMBL 7.440000057220459)
Descriptors: MW 497.58, ALogP 4.12, HBA 7, HBD 1, PSA 112.87, QED 0.27
Compound (SMILES): C=CC(=O)N1Cc2nc(-c3cc(Oc4cccc(F)n4)c(F)cc3F)n(-c3ccncn3)c2C1
InChIKey: SCCUMWCAEMCRED-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin) expressed in human NCI-H2073 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by HTRF assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 464.41, ALogP 3.96, HBA 7, HBD 0, PSA 86.03, QED 0.33
Compound (SMILES): Nc1nc(N)c(NC(=O)Nc2ccc(S(=O)(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)c(=O)[nH]1
InChIKey: MIYINKJCUZULNK-VIFPVBQESA-N
Target: Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P13995
Assay: Inhibition of N-terminal his6-tagged human MTHFD2 (36 to 350 residues) expressed in Escherichia coli BL21 (DE3) preincubated with NAD+ for 10 mins followed by compound addition and measured after 10 mins by absorbance based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.44, ALogP -0.83, HBA 9, HBD 8, PSA 259.69, QED 0.22
Compound (SMILES): CC(C)c1ccc2cc(C(=O)NS(=O)(=O)c3ccccc3-c3ccccc3)oc2c1
InChIKey: ZRIUOJCZGYZBQA-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of KAT6A in human MVLN cells assessed as decrease in estrogen receptor level incubated for 24 hrs by gene reporter assay
Measurement: IC50 = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 419.5, ALogP 5.34, HBA 4, HBD 1, PSA 76.38, QED 0.47
Compound (SMILES): OC1CCN(C(=S)SSc2ccc(F)cc2)CC1
InChIKey: YEFXFLLBKXHVRB-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 PL protease
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 303.45, ALogP 3.31, HBA 4, HBD 1, PSA 23.47, QED 0.67
Compound (SMILES): O=C(CCCCCCn1cc(-c2cc(Oc3ccc(NC(=O)Nc4ccc(C(F)(F)F)cc4)cc3)ccn2)cn1)NO
InChIKey: HXSDZPYNPAKBKF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed substrate addition and measured after 1 hr by caliper EZ reader II analysis
Measurement: IC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 582.58, ALogP 6.86, HBA 7, HBD 4, PSA 130.4, QED 0.08
Compound (SMILES): CC(C)(C)[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1C[C@@H](N)C[C@H]1C(=O)N1CCO[C@H](c2ccccc2)C1
InChIKey: UUNYQEVTTKVFKN-TUGCOKMYSA-N
Target: Signal transducer and activator of transcription 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P42229
Assay: Binding affinity to STAT5A (unknown origin) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 678.7, ALogP 3.8, HBA 7, HBD 4, PSA 162.5, QED 0.27
Compound (SMILES): Cc1nc(-c2sc3nc4ccccc4n3c2C)ccc1C(=O)NNC(=O)Nc1ccccc1
InChIKey: HDHVBONRYXNNBE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin)
Measurement: IC50 = 174.1 nM (pChEMBL 6.760000228881836)
Descriptors: MW 456.53, ALogP 4.69, HBA 6, HBD 3, PSA 100.42, QED 0.34
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(/N=N/c2c(C)nn(CCO)c2C)cc1)NC(=O)c1ccc(OC(C)C)c(Cl)c1
InChIKey: AESZHYKARDHANE-KBXIRKQOSA-N
Target: Centromere-associated protein E (SINGLE PROTEIN), Homo sapiens
UniProt: Q02224
Assay: Inhibition of CENP-E (unknown origin) ATPase activity in presence 365 nm of light illumination
Measurement: IC50 = 194.98 nM (pChEMBL 6.710000038146973)
Descriptors: MW 541.05, ALogP 4.44, HBA 8, HBD 3, PSA 130.2, QED 0.31
Compound (SMILES): c1ccc([C@@H]2CCO[C@@]3(CCCN(Cc4cccnc4)CC3)C2)cc1
InChIKey: JFWJMRDCHGWLRB-FGZHOGPDSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]di-o-tolylguanidine from sigma 2 receptor in rat liver membrane assessed as inhibition constant by competitive receptor binding assay
Measurement: Ki = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 336.48, ALogP 4.4, HBA 3, HBD 0, PSA 25.36, QED 0.83
Compound (SMILES): O=C(Nc1cnn(-c2cccc(C(=O)Nc3cnn(C4CCNCC4)c3)c2)c1)Nc1ccccc1F
InChIKey: TUIXJNISBJBDEB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) using ATF2 as substrate incubated for 60 mins by PamQuinase assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 488.53, ALogP 4.03, HBA 7, HBD 4, PSA 117.9, QED 0.33
Compound (SMILES): O=C(NCCCC[C@H](NC(=O)C1CC2(CCNCC2)C1)c1ncc(-c2ccc3ccccc3c2)[nH]1)c1c(O)cccc1F
InChIKey: DXDKTMMZZVZWIV-MHZLTWQESA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) incubated for 30 mins by ALIS assay
Measurement: IC50 = 23.7 nM (pChEMBL 7.619999885559082)
Descriptors: MW 583.71, ALogP 5.61, HBA 5, HBD 5, PSA 119.14, QED 0.16
Compound (SMILES): CCCN1CCc2ccsc2C1CN
InChIKey: YIRFSRUDZFRBBF-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human TAAR1 extracted from CHO-K1 cell membrane coexpressing AGTRL1/Gi by cAMP assay
Measurement: EC50 = 6929 nM (pChEMBL 5.159999847412109)
Descriptors: MW 210.35, ALogP 2.02, HBA 3, HBD 1, PSA 29.26, QED 0.83
Compound (SMILES): Cn1nncc1-c1cc2cc(Nc3cc(C(C)(C)O)ccn3)ncc2c(N)n1
InChIKey: HRQFORHZHMCCJD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase greatwall (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GX5
Assay: Inhibition of MASTL in human MDA-MB-231 cells assessed as reduction in ENSA phosphorylation incubated for 1 hr by sandwich ELISA
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 376.42, ALogP 2.37, HBA 9, HBD 3, PSA 127.66, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)cc1
InChIKey: NOCAVFPWZZYZMY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II assessed as inhibition constant incubated for 15 mins prior to assay by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 557.6, ALogP 1.9, HBA 7, HBD 3, PSA 155.04, QED 0.4
Compound (SMILES): CCc1cc2ncc(CN3CC=C(c4ccc(C#N)cc4F)CC3)cc2[nH]c1=O
InChIKey: DGBDJYNQTMFIQA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP2 (unknown origin) preincubated with compound for 10 mins followed by DNA and NAD+ addition and measured after 60 mins by chemiluminescence based envision reader analysis
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 388.45, ALogP 3.79, HBA 4, HBD 1, PSA 72.78, QED 0.74
Compound (SMILES): COc1ccc(-c2c(NC(=O)Nc3ccc(Cl)cc3)cnn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: AHNVSUZPRXWWIN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 123.4 nM (pChEMBL 6.909999847412109)
Descriptors: MW 497.96, ALogP 4.49, HBA 6, HBD 3, PSA 128.34, QED 0.36
Compound (SMILES): O=C(CCCCCONC(=O)c1nc(-c2ccccc2)cs1)NO
InChIKey: CJNQSENPNIDAIO-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 using Boc-Lys(trifluoroacetyl)-AMC) as fluorogenic substrate incubated for 90 mins by fluorescence based analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 349.41, ALogP 2.54, HBA 6, HBD 3, PSA 100.55, QED 0.37
Compound (SMILES): Cc1cc(Oc2cc(C)n(C)n2)cc(C(=O)Nc2ccc(F)cn2)n1
InChIKey: SDTROLKLSQOQPE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 expressed in HEK293-A assessed as inhibition of glutamate induced-calcium mobilization preincubated for 140 sec followed by glutamate addition at EC20 concentration for 125 sec and measured after 90 sec addition of glutamate at EC80 concentration by by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 6110 nM (pChEMBL 5.210000038146973)
Descriptors: MW 341.35, ALogP 3.01, HBA 6, HBD 1, PSA 81.93, QED 0.79
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1ccccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIKey: QWXPCYFAVKGZTB-UHFFFAOYSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition of C-terminal FLAG-tagged human ASBT transfected in Flp-In-T-REx-HEK293 cells assessed as inhibition of [3H]TC transport preincubated for 5 mins followed by [3H]TC addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 466.3, ALogP 4.95, HBA 5, HBD 2, PSA 118.41, QED 0.39