lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)Nc2ccc(C(=O)N3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)cc2)cc1
InChIKey: KAWQASOSJDFAGH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant incubated for 15 mins prior to assay by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 662.7, ALogP 3.11, HBA 8, HBD 4, PSA 184.14, QED 0.22
Compound (SMILES): CC(=O)NCc1ccc(COc2nc(N)nc3[nH]cnc23)cc1
InChIKey: ZWVKRIZXPUUAKR-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of full length pin1 (unknown origin) expressed in Escherichia coli
Measurement: IC50 = 124.7 nM (pChEMBL 6.900000095367432)
Descriptors: MW 312.33, ALogP 1.15, HBA 6, HBD 3, PSA 118.81, QED 0.65
Compound (SMILES): COCCNC1=C(C)C(C)=NC2C(c3cccc(C(F)(F)F)c3)C=NN12
InChIKey: ANLKANFLMNNAPZ-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Antagonist activity at AHR receptor in human Huh-7 cells transfected with CYP1A1 regulated luciferase reporter gene assessed as inhibition of TCDD-induced receptor activation incubated for 20 hrs by dual luciferase assay
Measurement: IC50 = 426 nM (pChEMBL 6.369999885559082)
Descriptors: MW 366.39, ALogP 3.36, HBA 5, HBD 1, PSA 49.22, QED 0.81
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(Oc3cccc(B(O)O)c3)cc2)[C@H]1NC(C)=O
InChIKey: BLKULNITAPPNOI-JIMJEQGWSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of neuraminidase in Influenza A virus A/Puerto Rico/8/1934 H1N1 using MUNANA as substrate incubated for 40 mins by chemiluminescence based assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 510.4
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: RXAKRLKWGNSCCH-HLCDEXDJSA-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 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 1094.15
Compound (SMILES): Cc1nc(-c2nnn(C)c2NC(=O)O[C@@H](c2ccccc2)C(F)(F)F)ccc1NS(C)(=O)=O
InChIKey: RLSQOEITRUOWPV-INIZCTEOSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at LPA1 receptor in serum starved human TWNT-4 cells assessed as nuclear translocation pre-incubated for 1 hr followed by LPA stimulation and measured after 30 min by MRTF-A assay
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 484.46, ALogP 3.41, HBA 8, HBD 2, PSA 128.1, QED 0.55
Compound (SMILES): CC(C)Oc1c(NC(=O)c2ccc(NC(=O)[C@H](CC(N)=O)NC(=O)c3ccc(NC(=O)c4ccc(C#N)cc4)cc3)cc2)ccc(C(=O)Nc2ccc(C(=O)O)cc2)c1O
InChIKey: OPKYPVBHVKLZCN-UMSFTDKQSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase assessed as reduction in gyrase supercoiling preincubated for 15 mins followed by relaxed pBR322 plasmid addition and measured after 30 mins by ethidium bromide staining based analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 811.81, ALogP 5.12, HBA 10, HBD 8, PSA 279.14, QED 0.07
Compound (SMILES): Cn1cc(Nc2ncc(Cl)c(Nc3cccc(NC(=O)/C=C/c4ccccc4)c3)n2)cn1
InChIKey: VGQUMZFLTMXSON-ZHACJKMWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using poly (Glu:Tyr) as substrate incubated for 1 hr in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 44.8 nM (pChEMBL 7.349999904632568)
Descriptors: MW 445.91, ALogP 5, HBA 7, HBD 3, PSA 96.76, QED 0.35
Compound (SMILES): O=C(N[C@@H](Cc1ccc2ccccc2c1)C(=O)N1CCC[C@H]1C(=O)N1CCO[C@H](c2ccccc2)C1)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1
InChIKey: WNMNNIGALNFIOZ-CPCREDONSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Binding affinity to N-terminal his6-tgged STAT6 (unknown origin) (113 to 658 residues) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 747.76, ALogP 6.21, HBA 6, HBD 3, PSA 136.48, QED 0.15
Compound (SMILES): COC[C@H]1CN(C(=O)[C@]2(F)CN(C(C)(C)C)C[C@H]2c2ccc(OC)cc2)C[C@@H]1c1ccc(C(F)(F)F)cc1N1CCC(C(=O)O)CC1
InChIKey: GKXKCVSVTPWMHR-CKGSRPNVSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R expressed in HEK293 cells assessed as alpha-MSH-induced cAMP production incubated for 30 mins by fluorescence based assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 663.75, ALogP 5.81, HBA 6, HBD 1, PSA 82.55, QED 0.36
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(OC)cc(C(C)(C)CCCCCC)cc1OC
InChIKey: DBYPBEYOBRNGRC-XZOQPEGZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]HU-243 from Sabra rat brain synaptosome CB1 receptor assessed as inhibition constant incubated for 90 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 398.63, ALogP 7.97, HBA 2, HBD 0, PSA 18.46, QED 0.29
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2cc(C)c(OCc3cccc(B(O)O)c3)c(C)c2)[C@H]1NC(C)=O
InChIKey: JJXSNYNURPAJJC-UPRLRBBYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of neuraminidase in Influenza A virus A/Puerto Rico/8/1934 H1N1 using MUNANA as substrate incubated for 40 mins by chemiluminescence based assay
Measurement: IC50 = 17530 nM (pChEMBL 4.760000228881836)
Descriptors: MW 552.48
Compound (SMILES): CN(C)c1ccc(-c2ccc(/C=C/C3CC(=C(C#N)C#N)c4ccccc4N3CCCS(=O)(=O)[O-])s2)cc1.[Na+]
InChIKey: FQKWDKPRFUVWGT-UEIGIMKUSA-M
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to amyloid beta (unknown origin) assessed as dissociation constant
Measurement: Kd = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 544.7, ALogP 5.85, HBA 7, HBD 1, PSA 108.43, QED 0.28
Compound (SMILES): C=CCc1ccc(Oc2cc(CC=C)cc(-c3cc(CC=C)ccc3O)c2O)cc1
InChIKey: HFHHTRIAKONNBG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 398.5, ALogP 6.74, HBA 3, HBD 2, PSA 49.69, QED 0.39
Compound (SMILES): O=C(NCc1ccco1)c1cc2c3ccccc3n(Cc3cc(F)c(F)c(F)c3)c2cn1
InChIKey: LXCLRKDRDNBIJT-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 435.41, ALogP 5.18, HBA 4, HBD 1, PSA 60.06, QED 0.39
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(/N=N/c3ccccc3NC(=O)c3cccc([N+](=O)[O-])c3)cc1)CC2
InChIKey: IRHBBTYROVQLJH-XAHDOWKMSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human K562/A02 cells over expressing P-gp assessed as reversal of multi-drug resistance by measuring ADR IC50 measured after 72 hrs by CCK-8 assay
Measurement: IC50 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 565.63, ALogP 6.88, HBA 8, HBD 1, PSA 118.66, QED 0.13
Compound (SMILES): C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)c(F)c3)c(C(N)=O)c3cnc(C)cn23)cc1F
InChIKey: YBQOSQZXYHLLMX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam 1-hydroxylation as substrate incubated for 10 mins in presence of NADPH by LC/MS/MS analysis
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 558.52, ALogP 5.67, HBA 7, HBD 2, PSA 124.5, QED 0.25
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)NCCCOCCOCCOCCCNC(=O)CCC(=O)NCCCOCCOCCOCCCNC(=O)CCC(=O)NCCCOCCOCCOCCCNC(=O)CCC(=O)NCCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C)[C@@H](C)CC)[C@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCNC(C)=O)C(N)=O)C(=O)O)C(=O)O)C(=O)O
InChIKey: MVPRKCQMPXJZGN-SUBOLGFASA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in human OVCAR-5 cells assessed as intracellular cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 4443.26
Compound (SMILES): Cc1nc(Cc2ccc(OCC3CC3)cc2)sc1C(=O)O
InChIKey: NNDYBQBMBFLDMZ-UHFFFAOYSA-N
Target: RISC-loading complex subunit TARBP2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15633
Assay: Inhibition of TRBP in human HeLa cells transfected with pCIneo-luciferase microRNA-21 by measuring effective concentration in inhibition of microRNA-21 biogenesis by luciferase reporter assay
Measurement: EC50 = 481.4 nM (pChEMBL 6.320000171661377)
Descriptors: MW 303.38, ALogP 3.53, HBA 4, HBD 1, PSA 59.42, QED 0.89
Compound (SMILES): CCNC(=S)NS(=O)(=O)c1ccc(NC(=O)CCSc2nc3ccccc3o2)cc1
InChIKey: YKAUNCAKSSSRJQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using poly (Glu,Tyr) 4:1 as substrate measured after 1 hr in presence of ATP by ELISA method
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 464.59, ALogP 3.12, HBA 7, HBD 3, PSA 113.33, QED 0.34
Compound (SMILES): Cc1cccc(NC(=O)CN2C(=O)N/C(=C/c3cc(C)n(-c4ccc(O)cc4)c3C)C2=O)c1
InChIKey: ZCVYTPPVONWIIH-LPYMAVHISA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of GLUT1 in human wild-type DLD-1 cells assessed as reduction in ATP level measured after 90 mins by Celltiter-glo luminescent assay
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 444.49, ALogP 3.64, HBA 5, HBD 3, PSA 103.67, QED 0.41
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-n4cc(CN5CCC(O)CC5)nn4)cc3OC)nc2N1C1CCCCC1
InChIKey: JWLOPFRKIVWTCJ-RUZDIDTESA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) preincubated for 1 min followed by ATP and substrate addition and measured after 60 mins by ADP-glo kinase assay
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 575.72, ALogP 3.66, HBA 11, HBD 2, PSA 124.77, QED 0.41
Compound (SMILES): CCOC(=O)[C@H](CSS(=O)(=O)c1ccccc1)n1cc(C(NCc2ccc3c(c2)OCO3)C(CC)CC)nn1
InChIKey: CDXHVCYNZSREQV-ZZHFZYNASA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of recombinant Trypanosoma cruzi Cruzain using Z-FR-AMC as substrate preincubated for 10 mins followed by substrate addition and measured at 5 secs interval for 10 mins by fluorimetry
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 574.73, ALogP 4.5, HBA 11, HBD 1, PSA 121.64, QED 0.22
Compound (SMILES): O=C(O)c1cc2c(nc(CN3CCC(Oc4cccc(Cc5ccc(Cl)cc5)n4)CC3)n2C[C@@H]2CCO2)s1
InChIKey: DGFCCIQMMJSCLY-QFIPXVFZSA-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 = 2.66 nM (pChEMBL 8.569999694824219)
Descriptors: MW 553.08, ALogP 5.27, HBA 8, HBD 1, PSA 89.71, QED 0.3
Compound (SMILES): CC(C)(C)OC(=O)c1csc(-c2c(Cl)cccc2Cl)n1
InChIKey: HXUKIIPOCPVJLV-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Inhibition of [3H]HOPCA binding to CaMKIIalpha in rat brain cortical membrane assessed as inhibition constant incubated for 1 hrs by TopCount NXT microplate scintillation counter analysis
Measurement: Ki = 56400 nM (pChEMBL 4.25)
Descriptors: MW 330.24, ALogP 5.07, HBA 4, HBD 0, PSA 39.19, QED 0.72
Compound (SMILES): Cc1cc(=O)oc2cc(SC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)ccc12
InChIKey: WAYHLAPYJYUDFN-AEVYOOLXSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal 8His and SUMO tagged SARS-CoV-2 nsp14 N7-methyltransferase activity extracted from Escherichia coli using S-Adenosyl-L-methionine as substrate incubated for 30 mins by mass spectrometry
Measurement: IC50 = 3670 nM (pChEMBL 5.429999828338623)
Descriptors: MW 441.47, ALogP 1.23, HBA 11, HBD 3, PSA 149.52, QED 0.31
Compound (SMILES): CC(C)N1CCN(c2nc(Nc3ccc(O)cc3)nc3c2CCCC3)CC1
InChIKey: PNIHDNUNTCGWHT-UHFFFAOYSA-N
Target: Son of sevenless homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07890
Assay: Binding affinity to N-terminal GST tagged SOS2 (562 to 1047 residues) (unknown origin) extracted from Escherichia coli strain BL21 (DE3) assessed as dissociation constant by SPR analysis
Measurement: Kd = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 367.5, ALogP 3.34, HBA 6, HBD 2, PSA 64.52, QED 0.81
Compound (SMILES): CCc1nc(C)c(-c2cc3c(=O)n(C)cc(-c4cc(C(C)(C)O)c(F)cc4Oc4c(C)cc(F)cc4C)c3o2)[nH]1
InChIKey: OIYDFORQLYOLOW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal GST fused his tagged human BRD4 BD1 (42 to 168 residues) extracted from Escherichia coli BL21 (DE3) cells using biotinylated tetraacetylated Histone H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 547.6, ALogP 6.97, HBA 6, HBD 2, PSA 93.28, QED 0.24
Compound (SMILES): CO[C@H]1O[C@H](CO)[C@H](O)[C@H](n2cc(-c3cccc(NS(=O)(=O)c4ccccc4)c3)nn2)[C@H]1O
InChIKey: RLIBYKASNQIRQR-IFLJBQAJSA-N
Target: Galectin-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56470
Assay: Binding affinity to C-terminal human Galectin-4 assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 476.51, ALogP 0.37, HBA 10, HBD 4, PSA 156.03, QED 0.38
Compound (SMILES): C=C(CN(C)C)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c(C(N)=O)c3cnc(C)cn23)cc1
InChIKey: FKZZXEUKQOFTAD-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using fluorescein-Poly GAT as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins in presence of ATP by microplate reader based analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 561.65, ALogP 5.02, HBA 8, HBD 2, PSA 127.74, QED 0.24
Compound (SMILES): CC(C)(C)NC(=O)[C@]1(C)[C@@H](c2ccc(N3C[C@@](C)(C(F)(F)F)c4c3cnc3cc(Cl)nn43)cc2)C1(F)F
InChIKey: HYLJWYUSXRJTSI-YSZBQJHXSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of full length his-tagged MALT1 (1 to 824 residues) (unknown origin) expressed in Baculovirus infected in insect cells using tetrapeptide-LSR-AMC as fluorescent substrate preincubated for 50 mins followed by substrate addition and measured after 4 hrs by fluorescence based analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 541.95, ALogP 6.01, HBA 5, HBD 1, PSA 62.53, QED 0.41
Compound (SMILES): O=C1COc2ccc(-c3cnc4ccccn34)nc2N1Cc1cccc(O)c1
InChIKey: WPOWAPWHCHUJQF-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of FLAG/8His-tagged Nuak1 (unknown origin) extracted from baculovirus infected insect cells using ChkTide as substrate preincubated for 30 mins followed by substrate/ATP addition measured after 2 hrs by ADP-Glo assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 372.38, ALogP 3.03, HBA 6, HBD 1, PSA 79.96, QED 0.6
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)cc1
InChIKey: XHFMAWKVKSEQSG-UHFFFAOYSA-N
Target: Cereblon/Casein kinase I alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P48729
Assay: Binding affinity to Halo-tagged CRBN (unknown origin)/HiBiT-tagged CK1alpha in HEK293 cells transfected with LgBiT expression vector assessed as ternary complex formation preincubated with MG132 for 30 mins followed by compound addition and measured after 2 hrs by NanoBRET assay
Measurement: EC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 377.4, ALogP 2.01, HBA 4, HBD 2, PSA 95.58, QED 0.8
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCN(CC(=O)NCCCCCCC(=O)NO)CC4)cc3)n2)cc1
InChIKey: MCWOAQJBGNTJLV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using (Ac-Leu-Gly-Lys(Ac)-AMC as substrate measured after 30 mins by fluorescence assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 624.77, ALogP 2.95, HBA 10, HBD 5, PSA 168.89, QED 0.1
Compound (SMILES): C[C@@H](C(=O)Nc1cc(Cl)cc(-c2nccn2C)c1)N(C)C(=O)c1cccnc1C(=O)O
InChIKey: DFKSAPWPNUTXML-LBPRGKRZSA-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 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 441.88, ALogP 2.93, HBA 6, HBD 2, PSA 117.42, QED 0.61
Compound (SMILES): CC(=O)N1CCN(c2ccc3c(c2)CCCN3S(=O)(=O)N(C)Cc2ccc(C(F)(F)F)o2)CC1
InChIKey: BILYJSUPEXKOJD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled RORgammat LBD (unknown origin) assessed as inhibition of europium-labeled SRC-1 recruitment incubated for 1 hrs by dual FRET assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 500.54, ALogP 3.1, HBA 5, HBD 0, PSA 77.31, QED 0.63
Compound (SMILES): C=CC(=O)N1Cc2nc(-c3cc(-c4cnn(C(F)F)c4C)c(F)cc3F)n(-c3ccncn3)c2C1
InChIKey: NBVCDRMVPULLHO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR D770_N771insSVD mutant (unknown origin) expressed in human NCI-H2073 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by HTRF assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 483.43, ALogP 4.2, HBA 7, HBD 0, PSA 81.73, QED 0.31
Compound (SMILES): COC(=O)[C@H]1C[C@H](Oc2c(O)ccc3cc(-c4ccc(OC(F)F)c(OCC5CC5)c4)oc23)CN1
InChIKey: SXBNIHHUQAPOCJ-DLBZAZTESA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D2 (86 to 413 residues) extracted from Escherichia coli BL21 cells using 3H-cAMP/3H-cGMP as substrate preincubated with compound for 15 mins followed by substrate addition by liquid scintillation counter
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 489.47, ALogP 4.48, HBA 8, HBD 2, PSA 99.39, QED 0.42
Compound (SMILES): CC(C)(C)[C@H](N)C(=O)NC[C@H](CCCB(O)O)[C@H](N)C(=O)O
InChIKey: YVYKWEDTTPOJCI-LPEHRKFASA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of recombinant human Arg1 extracted from Escherichia coli incubated for 30 mins by Ellman's method
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 317.2
Compound (SMILES): CC(C)(C(=O)NCc1ccc(Cl)c(C(=O)Nc2ccc(-c3nc4cc(C(F)(F)F)ccc4[nH]3)cc2)c1)C(F)(F)F
InChIKey: NTRYLBAXUYBALT-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human A549 cells assessed as reduction in IL-beta induced PGE2 release preincubated for 15 mins followed by PGH2 addition and measured after 15 min by RP-HPLC analysis
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 582.93, ALogP 7.36, HBA 3, HBD 3, PSA 86.88, QED 0.21
Compound (SMILES): CCc1nc(C2CCCC2)[nH]c1-c1cc2c(=O)n(C)cc(-c3cc(C(C)(C)O)ccc3Oc3c(C)cc(F)cc3C)c2o1
InChIKey: PADAJYVMEAAIGN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal GST fused his tagged human BRD4 BD1 (42 to 168 residues) extracted from Escherichia coli BL21 (DE3) cells using biotinylated tetraacetylated Histone H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 583.7, ALogP 8.18, HBA 6, HBD 2, PSA 93.28, QED 0.2
Compound (SMILES): CCCCOc1ccc2c(c1)CC(C(=O)N(C)Cc1cc(C(=O)O)c(C)o1)CO2
InChIKey: GLDNAEFTKDWQMK-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of recombinant AKR1C1 (unknown origin) Escherichia coli BL21 (DE3) pLysS using S-tetralol assessed as inhibition of NADP+ dependent oxidation of substrate measured after 10 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.46, ALogP 3.67, HBA 5, HBD 1, PSA 89.21, QED 0.68
Compound (SMILES): COc1ccc(F)cc1-c1cc(Nc2cc(CN3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)ccn2)ncn1
InChIKey: NNTKKEQXDHQQDW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using lipid substrate incubated for 40 mins in presence of ATP by kinase-Glo plus luminescence assay
Measurement: IC50 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 674.71, ALogP 5.35, HBA 9, HBD 2, PSA 129.23, QED 0.21
Compound (SMILES): CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc(-c2cnn(C)c2)cc1)c1ccc(Cl)cc1
InChIKey: XZMFGOSHUNGNIO-KBWFTWAXSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluormone ES2 from full length human estrogen receptor alpha incubated for 60 mins under dark condition by TR-FRET assay
Measurement: IC50 = 34.6 nM (pChEMBL 7.460000038146973)
Descriptors: MW 468.98, ALogP 7.21, HBA 3, HBD 1, PSA 55.12, QED 0.23
Compound (SMILES): CSc1ccccc1[C@H]1CCCN1C(=O)CNC(=O)N(Cc1cnc(N)nc1)Cc1nnc(C)s1
InChIKey: NZMKZISURVWPNV-GOSISDBHSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Binding affinity to human full length N-terminal CypA (1 to 165 residues) extracted from Escherichia coli BL21 (DE3) cells assessed as dissociation constant by SPR method
Measurement: Kd = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 512.67, ALogP 3.02, HBA 9, HBD 2, PSA 130.23, QED 0.44
Compound (SMILES): CC(C)(C)c1csc(NC(=O)CNC(=O)c2ccc(N)cc2)n1
InChIKey: QBDIVBMPIXMDRR-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of full length C-terminal his6/FLAG-tagged BRM (unknown origin) (1 to 1590 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 6830 nM (pChEMBL 5.170000076293945)
Descriptors: MW 332.43, ALogP 2.39, HBA 5, HBD 3, PSA 97.11, QED 0.75
Compound (SMILES): O=C(O)CNC(=O)c1ncc(-c2cc(-c3ccccc3Cl)no2)cc1O
InChIKey: JQBPNOGPPJCVKQ-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 = 2489 nM (pChEMBL 5.599999904632568)
Descriptors: MW 373.75, ALogP 2.58, HBA 6, HBD 3, PSA 125.55, QED 0.63
Compound (SMILES): CCc1nc(-c2cnc(N)c(C(F)(F)F)c2)c2ccc(CN3CCOCC3)cn12
InChIKey: GCAIZPWSDGLNNL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by patch-clamp method
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 405.42, ALogP 3.39, HBA 6, HBD 1, PSA 68.68, QED 0.72
Compound (SMILES): CN1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc(C(N)=O)cc13
InChIKey: KTMWGCFRTKWYQF-HFTRVMKXSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Inhibition of human GluN1/GluN2A NMDA receptor expressed in HEK293 cells assessed as reduction in glutamate induced current at -70 mV holding potential by whole-cell patch clamp technique
Measurement: IC50 = 3010 nM (pChEMBL 5.519999980926514)
Descriptors: MW 284.4, ALogP 2.47, HBA 2, HBD 1, PSA 46.33, QED 0.86
Compound (SMILES): COCCN[C@H]1CC[C@H](Nc2nccc(-c3ccc4c(c3)C3(CC3)CNC4=O)n2)CC1
InChIKey: BBBMJMHPVDTHFL-IYARVYRRSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of N-terminal GST-tagged recombinant full-length wildtype human CDK9/Cyclin K extracted from baculovirus infected Sf9 cells using RNA polymerase CTD peptide as substrate preincubated for 30 mins followed by substrate and ATP addition and measured after 30 mins by ADP-Glo reagent based assay
Measurement: IC50 = 120.2 nM (pChEMBL 6.920000076293945)
Descriptors: MW 421.55, ALogP 2.88, HBA 6, HBD 3, PSA 88.17, QED 0.6
Compound (SMILES): CC(C)(C)NC(=O)c1cccc(-n2cc(NC(=O)Nc3cccc4ccccc34)cn2)c1
InChIKey: UFQQJCAHTCOIAC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ATF2 as substrate incubated for 60 mins by PamQuinase assay
Measurement: IC50 = 62620 nM (pChEMBL 4.199999809265137)
Descriptors: MW 427.51, ALogP 5.2, HBA 4, HBD 3, PSA 88.05, QED 0.42
Compound (SMILES): Cc1nc2c(F)c(-c3cc(O)cc4ccccc34)c(CCC#N)cc2c2c1cc(CN1CCCCC1=O)n2[C@H]1[C@H]2CN[C@@H]1C2
InChIKey: IGYLEOPAKKMVCM-SBOKMITGSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of bodipy-loaded KRAS G12D mutant (unknown origin) assessed as GDP-GTP exchange preincubated for 4 hrs followed by GppNHp and SOS1 addition and measured after 2 hrs by fluorescence based plate reader analysis
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 587.7, ALogP 6.66, HBA 6, HBD 2, PSA 94.18, QED 0.23
Compound (SMILES): CCCc1ccc(Cn2c(Br)nnc2SCC(=O)[O-])c2ccccc12.[Na+]
InChIKey: PDBNBOBXQKMHTQ-UHFFFAOYSA-M
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 stably expressed in HEK293 cells by measuring 14C-uric acid uptake pre-incubated for 15 mins followed by 14C-uric acid addition and measured for 30 mins by liquid scintillation counter analysis
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 420.33, ALogP 4.37, HBA 5, HBD 1, PSA 68.01, QED 0.58
Compound (SMILES): O=c1c2cc(C(F)(F)F)ccc2nc(Cl)n1-c1ccc(Cl)c(NS(=O)(=O)c2ccccc2F)c1
InChIKey: XHXKOYKUIHSQTI-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at human 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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 532.3, ALogP 5.65, HBA 5, HBD 1, PSA 81.06, QED 0.27
Compound (SMILES): N#Cc1ccc(/C=N/c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: JOAWKSHTFJRTLH-LICLKQGHSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant by stopped-flow carbon dioxide hydrase assay
Measurement: Ki = 7255 nM (pChEMBL 5.139999866485596)
Descriptors: MW 285.33, ALogP 1.96, HBA 4, HBD 1, PSA 96.31, QED 0.87
Compound (SMILES): O=C(/C=C/c1cc(O)c(O)c(O)c1)c1ccc(F)cc1
InChIKey: VQEBWILAOGXATO-LZCJLJQNSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLPro using DabcylKNSTLQSGLRK-Edans as substrate preincubated for 30 mins followed by substrate addition measured after 20 mins by FRET assay
Measurement: IC50 = 261.3 nM (pChEMBL 6.579999923706055)
Descriptors: MW 274.25, ALogP 2.84, HBA 4, HBD 3, PSA 77.76, QED 0.46
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1)c1cnc2ccccn12
InChIKey: CZGWTOORMZGEBY-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of recombinant human PKM2 using pyruvate as substrate measured for 20 mins in presence of beta-NADH by LDH-coupled assay
Measurement: IC50 = 616 nM (pChEMBL 6.210000038146973)
Descriptors: MW 453.35, ALogP 2.83, HBA 6, HBD 0, PSA 74.99, QED 0.56
Compound (SMILES): COc1cccc(-c2ccccc2NCCCn2cncc2C)c1
InChIKey: RDYOCDVFJYANHY-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of glutaminyl cyclase (unknown origin) using H-Gln-AMC as substrate incubated for 60 mins at pH 7.0 HEPES buffer by fluorescence-based assay method
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 321.42, ALogP 4.37, HBA 4, HBD 1, PSA 39.08, QED 0.66
Compound (SMILES): Cn1cc(-c2cc3ncccc3c(-c3ccc(N4CC5CC(C4)N5Cc4ccc(Cl)nc4)nc3)n2)cn1
InChIKey: GKUJWLGWPRMIHR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of wild type RET (unknown origin) by FRET-based ZLyte kinase assay
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 509.02, ALogP 4.6, HBA 8, HBD 0, PSA 75.86, QED 0.32
Compound (SMILES): Cc1cc(-c2ccc(C#N)cc2)cc(C)c1Oc1nc(NC2CCN(Cc3ccccc3C#N)CC2)ncc1CO
InChIKey: VLTFADBWSCYSNO-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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 544.66, ALogP 5.86, HBA 8, HBD 2, PSA 118.09, QED 0.28
Compound (SMILES): Cc1nc(-c2ccc(N(C)C)nc2)sc1C(=O)N1CC[C@@H](C(=O)N2CCC(O)(Cn3cnc4c(ccn4C)c3=O)CC2)[C@H](c2ccccc2)C1
InChIKey: CUZYZUJXYPOMCV-PXJZQJOASA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of N-terminal double his-tagged catalytic domain human USP7 (208 to 560 residues) expressed in Escherichia coli BL21 (DE3) pLysS cells incubated for 30 mins followed by substrate addition by FLINT assay
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 694.86, ALogP 3.93, HBA 11, HBD 1, PSA 129.69, QED 0.27
Compound (SMILES): CCN(CC)C(=O)c1cncc(-c2ccc(C(=O)N[C@@H](CO)C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)c1
InChIKey: DXMFUKRJSIEAGU-QHCPKHFHSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl (unknown origin) using Abltide as substrate incubated for 1 hr by luminescence based ADP-glo assay
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 562.98, ALogP 4.63, HBA 5, HBD 3, PSA 111.63, QED 0.35
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Br)c1COc1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIKey: GVFIEXOCRINAKE-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-fused FXR LBD (unknown origin) using biotinylated SRC1 peptide as substrate by AlphaScreen assay
Measurement: EC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 526.81, ALogP 7.83, HBA 4, HBD 1, PSA 72.56, QED 0.27
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(OCc3cccc(B(O)O)c3)c(Cl)c2)[C@H]1NC(C)=O
InChIKey: MYUAXERKEKXRQL-WYMJOSIYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of neuraminidase in Influenza A virus A/Puerto Rico/8/1934 H1N1 using MUNANA as substrate incubated for 40 mins by chemiluminescence based assay
Measurement: IC50 = 3170 nM (pChEMBL 5.5)
Descriptors: MW 558.87
Compound (SMILES): Cn1nc2c(=O)n(C3CC3)ccc2c1Cc1ccc(C(F)(F)F)nc1
InChIKey: OQJYZUSDKFIBJQ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q08210
Assay: Inhibition of N-terminal His6-tagged recombinant Plasmodium falciparum DHODH (158 to 569 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 348.33, ALogP 3.07, HBA 5, HBD 0, PSA 52.71, QED 0.73
Compound (SMILES): Cc1cncn1CCCNc1ccccc1-c1cccc(F)c1
InChIKey: YUBQDKXEYMZAEM-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of glutaminyl cyclase (unknown origin) using H-Gln-AMC as substrate incubated for 60 mins at pH 7.0 HEPES buffer by fluorescence-based assay method
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 309.39, ALogP 4.5, HBA 3, HBD 1, PSA 29.85, QED 0.68
Compound (SMILES): N[C@@H](CCC(=O)O)P(=O)(O)CCc1ccccc1
InChIKey: CWIINDVPTLXTNB-LLVKDONJSA-N
Target: Glutamyl aminopeptidase (SINGLE PROTEIN), Mus musculus
UniProt: P16406
Assay: Inhibition of recombinant mouse aminopeptidase A activity
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 271.25, ALogP 1.65, HBA 3, HBD 3, PSA 100.62, QED 0.65
Compound (SMILES): CC(=O)N1CCC2(CC1)CC(=O)c1ccc(-c3nc(Nc4ccc(N5CCC(N6CCN(C)CC6)CC5)cn4)ncc3F)cc1O2
InChIKey: FAIOKYWNAGKSDA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) incubated for 60 mins in presence of ATP by plate reader based analysis
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 628.75, ALogP 3.98, HBA 10, HBD 1, PSA 107.03, QED 0.45
Compound (SMILES): C=CCc1ccc(OC(=O)N2CCCC2)c(OC)c1
InChIKey: OKCFLTVVDSYERO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured after 20 mins by Ellman's method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 261.32, ALogP 3.02, HBA 3, HBD 0, PSA 38.77, QED 0.78
Compound (SMILES): CNC(=O)c1cnc(OCCO)c(F)c1-c1c(Cl)c(F)cc2c1C[C@](c1ccccc1)([C@@H]1CCCN1)O2
InChIKey: HUVOYQMXUNTUAI-DCFHFQCYSA-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 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 529.97, ALogP 3.99, HBA 6, HBD 3, PSA 92.71, QED 0.43
Compound (SMILES): CCOc1cccc(-c2ccccc2NCCCn2ccnc2)c1
InChIKey: SUSCKFBFJUWURS-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of glutaminyl cyclase (unknown origin) using H-Gln-AMC as substrate incubated for 60 mins at pH 7.0 HEPES buffer by fluorescence-based assay method
Measurement: IC50 = 5840 nM (pChEMBL 5.230000019073486)
Descriptors: MW 321.42, ALogP 4.45, HBA 4, HBD 1, PSA 39.08, QED 0.62
Compound (SMILES): Cc1ccc(NC(=O)CN2CCCCC2)cc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIKey: PWLWIDQCYIKSSZ-HXUWFJFHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease (PLpro) extracted from Escherichia coli BL21 (DE3) cells using RLRGG-AMC as substrate preincubated for 10 mins followed by substrate addition measured for 35 mins by FRET analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 429.56, ALogP 5.06, HBA 3, HBD 2, PSA 61.44, QED 0.58
Compound (SMILES): NCCCC[C@H](NC(=O)c1ccccc1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: JOFWZADEYQBHFH-SFHVURJKSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of full length C-terminal his6/FLAG-tagged BRM (unknown origin) (1 to 1590 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 408.53, ALogP 3.68, HBA 5, HBD 3, PSA 97.11, QED 0.47
Compound (SMILES): COc1ccsc1C1CNCCO1
InChIKey: IGUUZRUGOLIZKP-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 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 199.28, ALogP 1.42, HBA 4, HBD 1, PSA 30.49, QED 0.78
Compound (SMILES): Cc1oc(CN(C)C(=O)C2=Cc3ccc(Cl)cc3OC2)cc1C(=O)O
InChIKey: XMEFLDJJTIRLOV-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of recombinant AKR1C1 (unknown origin) Escherichia coli BL21 (DE3) pLysS using S-tetralol assessed as inhibition of NADP+ dependent oxidation of substrate measured after 10 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.78, ALogP 3.37, HBA 4, HBD 1, PSA 79.98, QED 0.9
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3ccccc3S(N)(=O)=O)c3c(C#N)c[nH]c3n1)CN(C)CC2
InChIKey: ZIKROCFUZJQFBK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) using MBP as substrate incubated for 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 504.58, ALogP 2.96, HBA 9, HBD 4, PSA 162.05, QED 0.31
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(C(=O)NCCO)cc2OC2CCN(C)CC2)c(Cl)c1Cl
InChIKey: BQAHXUQWGNJHSL-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to N-terminal His6-tagged human HSP90alpha (1 to 241 residues) expressed in Escherichia coli BL21(DE3) cells by fluorescence thermal shift assay
Measurement: Kd = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 469.37, ALogP 3.08, HBA 5, HBD 4, PSA 106.69, QED 0.5
Compound (SMILES): Cc1ccc(N2C[C@H]3C[C@@H](C2)N3)cc1C(=O)NC1(c2cccc3ccccc23)CC1
InChIKey: DCLCCBNIRNOFDQ-BGYRXZFFSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 397.52, ALogP 4.12, HBA 3, HBD 2, PSA 44.37, QED 0.7
Compound (SMILES): COc1cncc(-c2ccc3c(c2NC(=O)NS(=O)(=O)c2cc(C(C)(C)O)co2)CCC3)c1
InChIKey: GYJBHRMSSXJMHH-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in PMA-differentiated human THP-1 cells assessed as reduction in LPS/MSU-induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 30 mins prior to MSU addition and measured after 4 hrs by ELISA method
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 471.54, ALogP 3.58, HBA 7, HBD 3, PSA 130.76, QED 0.5
Compound (SMILES): CCc1ccc(C(N)=O)cc1N(C)c1cc2c(ncn2C)c(NC(=O)[C@H]2C[C@H]2F)n1
InChIKey: XYXADRKHKBUJPO-UONOGXRCSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 (866 to 1154 residues) using Ulight-JAK1 (tyr1023) peptide as substrate incubated for 60 mins in presence of ATP by microplate reader assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 410.45, ALogP 2.69, HBA 6, HBD 2, PSA 106.14, QED 0.65
Compound (SMILES): C1=C(c2csc3ccccc23)CNCC1
InChIKey: VJHPJTWVBNNHNY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as IP1 accumulation by HTRF assay
Measurement: EC50 < 100 nM (pChEMBL 7)
Descriptors: MW 215.32, ALogP 3.28, HBA 2, HBD 1, PSA 12.03, QED 0.77
Compound (SMILES): O=C(Cc1ccccn1)Nc1cccc(CC(=O)N2CCC(NC(=O)NCC3CCOCC3)CC2)c1
InChIKey: WUQCEONKNKJSFR-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of C57BL/6J mouse brain sEH using 14,15-EET as substrate preincubated for 15 mins followed by substrate addition by HPLC-MS analysis
Measurement: IC50 = 55.27 nM (pChEMBL 7.260000228881836)
Descriptors: MW 493.61, ALogP 2.52, HBA 5, HBD 3, PSA 112.66, QED 0.52
Compound (SMILES): CNC(=O)c1ccc(N2CCN(Cc3cc4c5c(c3)oc(=O)n5C(C)C(=O)N4)CC2)c(C)n1
InChIKey: BRSPXRSYKLYSNL-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 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 450.5, ALogP 1.49, HBA 8, HBD 2, PSA 112.71, QED 0.62
Compound (SMILES): CCC(c1cn(-c2ccccc2)nn1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(Cl)nn2)cc1=O
InChIKey: OCBUOOBYMAAPOV-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human Factor XIa using Boc-Glu(OBzl)-Ala-Arg-AMC assessed as AMC release preincubated for 15 mins followed by substrate addition and measured after 10 mins by microplate fluorescence reader analysis
Measurement: IC50 = 535 nM (pChEMBL 6.269999980926514)
Descriptors: MW 522.4, ALogP 4.99, HBA 9, HBD 0, PSA 92.65, QED 0.3
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(F)c(-c4ccc5c(c4)OC4(CCCCC4)CC5=O)n3)nc2)CC1
InChIKey: BVGQBLDWNKNXAH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) incubated for 60 mins in presence of ATP by plate reader based analysis
Measurement: IC50 = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 502.59, ALogP 4.84, HBA 8, HBD 1, PSA 83.48, QED 0.54
Compound (SMILES): CCCC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: PSQLOLZMAPCJTI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant cytoplasmic domain EGFR (645 to 1186 residues) in human A-431 cells incubated for 90 mins by fluorescence based analysis
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 385.27, ALogP 4.87, HBA 4, HBD 2, PSA 66.91, QED 0.66
Compound (SMILES): CCc1cc(Nc2ccc3c(n2)CN(C)C32CCOCC2)c(C(N)=O)nc1-c1cccc2c1ncn2C
InChIKey: HDKUMZKSOXQYDY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human recombinant wild type N-terminal HPK1 (1 to 346 residues) infected in insect Sf21 cells using fluorescein-PKC as substrate preincubated for 10 mins followed by substrate addition and measured after 90 mins by microplate reader based analysis
Measurement: IC50 = 1.72 nM (pChEMBL 8.760000228881836)
Descriptors: MW 497.6, ALogP 3.89, HBA 8, HBD 2, PSA 111.19, QED 0.43
Compound (SMILES): CC[C@@H](C(=O)Nc1cc(NC2CCNCC2)ccc1C)n1cc(Cl)cc2nc(SCc3ccc(F)cc3)nc1-2
InChIKey: QSDIPHPGFOUBGA-SANMLTNESA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease by FRET assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 567.13, ALogP 6.53, HBA 7, HBD 3, PSA 83.87, QED 0.2
Compound (SMILES): Cc1scc(C(=O)N[C@H](CO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(N)=O)c1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)CCN)C(C)C
InChIKey: IIJUHRXWAUAELB-ALZZIQHBSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54764
Assay: Binding affinity to EphA4-LBD (unknown origin) assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd ~ 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 1408.61
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2ccc(S(=O)(=O)n3cnc(-c4ccc(C(F)(F)F)cc4)n3)cc2)CC1
InChIKey: CCYLKGKJNZNZIP-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of AKR1C3 in human COLO 205 cells by Cell based AKR activity assay
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 571.58, ALogP 4.17, HBA 8, HBD 0, PSA 97.63, QED 0.34
Compound (SMILES): Oc1ccc2c(c1)OC[C@H](c1ccc(F)cc1F)[C@@H]2c1ccc(OCCN2CC(CF)C2)cc1
InChIKey: UUXLVUXIWMNZPD-SHQCIBLASA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at Gal4-fused ER-alpha (unknown origin) expressed in HEK293 cells assessed as inhibition of estradiol-induced ERE luciferase gene expression incubated for 24 hrs by Bright Glo reagent based luminescence analysis
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 469.5, ALogP 5.26, HBA 4, HBD 1, PSA 41.93, QED 0.51
Compound (SMILES): C=CC(=O)N(c1cc(OC)ccc1Cl)c1c(C#N)cnc2cc(OCCCN3CCOCC3)c(OC)cc12
InChIKey: PCJMGIAVCFIXGB-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild-type Bcr-Abl (unknown origin) in presence of ATP
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 537.02, ALogP 4.73, HBA 8, HBD 0, PSA 97.15, QED 0.27
Compound (SMILES): COc1cn(Cc2cccc(-c3ccc(N(C)C)cc3)c2)c(=O)cc1-c1cc(Cl)ccc1-n1cnnn1
InChIKey: JTKXPSOKTUCQFU-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 513, ALogP 4.93, HBA 8, HBD 0, PSA 78.07, QED 0.31
Compound (SMILES): C[C@H]1COC2(CCN(c3nc(=O)c4cc(C(F)(F)F)cc(NC(=O)C(C)(C)Br)c4s3)CC2)O1
InChIKey: VAEPHMIMUZWBQS-NSHDSACASA-N
Target: Decaprenylphosphoryl-beta-D-ribose oxidase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WJF1
Assay: Covalent inhibition of recombinant Mycobacterium tuberculosis DprE1 extracted from Escherichia coli BL21(DE3) using FPR/GGPR as substrate incubated for 60 mins by resazurin dye based fluorescence plate reader analysis
Measurement: IC50 = 81350 nM (pChEMBL 4.090000152587891)
Descriptors: MW 550.4, ALogP 4.52, HBA 7, HBD 1, PSA 80.76, QED 0.57
Compound (SMILES): CC[C@@]1(C)CN2CC[C@]34C(=C(C(=O)OC)[C@H]1C[C@H]23)Nc1ccc(Br)cc14
InChIKey: ODFAGXOLRJNUJO-IEARMKQFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP accumulation by HitHunter assay based luminescence analysis
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 417.35, ALogP 4.06, HBA 4, HBD 1, PSA 41.57, QED 0.74
Compound (SMILES): F[C@H]1CNC[C@@H]1Nc1cccc(-c2cnc3ccccn23)n1
InChIKey: DVSZEVQILZOVJR-AAEUAGOBSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of IRAK1 (unknown origin) preincubated for 20 mins followed by 33P-ATP addition measured after 2 hrs by HotSpot kinase assay
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 297.34, ALogP 2.12, HBA 5, HBD 2, PSA 54.25, QED 0.78