lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(F)cc(Nc2ncc(Nc3ccc4c(c3)CCCC4)cc2C(N)=O)c1
InChIKey: BZYFAPVOFWIXAR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of recombinant MAP4K4 (1 to 328 residues) (unknown origin) expressed in Escherichia coli BL21(DE2) using MBP as substrate preincubated for 15 mins followed by substrate and ATP addition and measured after 90 mins by ADP-Glo luminescence cell viability assay
Measurement: IC50 = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 390.46, ALogP 4.99, HBA 4, HBD 3, PSA 80.04, QED 0.57
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)[C@@H](C)NC(=O)c4cccc(/C=C/C(=O)NO)c4)C(=C)[C@@H]3C[C@H]12
InChIKey: MTPNJUGVTHATMN-CWYAVDRDSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human HDAC2 using Boc-Lys (acetyl)-AMC as substrate preincubated with compound for 1 hr followed by substrate addition and measured after 30 mins by microplate reader assay
Measurement: IC50 = 312.5 nM (pChEMBL 6.5)
Descriptors: MW 508.57, ALogP 3.1, HBA 7, HBD 3, PSA 131.03, QED 0.18
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1ccnc(Nc2ccc(N3CCS(=O)(=O)CC3)c(C#N)c2)n1
InChIKey: RIUQBCMBJCYXKH-ONEGZZNKSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin) in human liver microsomes using phenacetin as substrate incubated for 10 mins in presence of NADPH
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 500.58, ALogP 4.27, HBA 9, HBD 1, PSA 132, QED 0.49
Compound (SMILES): COc1ccc([C@H]2CSc3cc(O)ccc3[C@H]2c2ccc(OCCN3CC(CF)C3)cc2)c(F)c1
InChIKey: AMPHHHSDHFRUFB-LEAFIULHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells assessed as inhibition of channel current by automated Qpatch clamp analysis
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 497.61, ALogP 5.84, HBA 5, HBD 1, PSA 41.93, QED 0.42
Compound (SMILES): O=C1CCC(c2ccnc3[nH]ccc23)C(=O)N1
InChIKey: MYOCQYIUSHYZKA-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) expressed in HEK293 cells incubated for 30 mins in presence of tracer by NanoBRET assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 229.24, ALogP 1.08, HBA 3, HBD 2, PSA 74.85, QED 0.72
Compound (SMILES): COc1ccccc1C(CCN(C)C)Oc1cccc2c1OCO2.O=C(O)C(=O)O
InChIKey: IYHJOIJSYUVCRS-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]-nisoxetine from NET in rat hippocampal membrane incubated for 8 hrs by liquid scintillation counting method
Measurement: Ki = 253.4 nM (pChEMBL 6.599999904632568)
Descriptors: MW 329.4, ALogP 3.5, HBA 5, HBD 0, PSA 40.16, QED 0.78
Compound (SMILES): CC(C)C(=O)c1c2c(c(OCc3ccccc3)c3c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]3C(C)C)[C@H](C(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O
InChIKey: RHNZKZYSNDJWQK-WMPKNSHKSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase using relaxed pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 722.92, ALogP 9.28, HBA 8, HBD 0, PSA 113.04, QED 0.21
Compound (SMILES): COc1cn([C@@H](Cc2ccccc2)c2cn(-c3ccc(C(=O)O)cc3)nn2)c(=O)cc1-c1cc(Cl)ccc1-n1cc(C(F)(F)F)nn1
InChIKey: BHLRKIWHCPZELB-MHZLTWQESA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human PKa using H-Pro-Phe-Arg-AMC as substrate incubated for 15 mins by fluorescence reader analysis
Measurement: IC50 = 59.2 nM (pChEMBL 7.230000019073486)
Descriptors: MW 662.03, ALogP 5.89, HBA 10, HBD 1, PSA 129.95, QED 0.2
Compound (SMILES): CCn1cc(C)c2c([C@H](N)c3ccc(C(F)(F)F)nc3)n(C)nc2c1=O
InChIKey: OTAZRBFTGFRCJI-CYBMUJFWSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of C-terminal His6-tagged recombinant human DHODH (29 to 395 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.36, ALogP 2.53, HBA 6, HBD 1, PSA 78.73, QED 0.77
Compound (SMILES): O=c1c2cc(Cl)ncc2nc(Cl)n1-c1ccc(Cl)c(NS(=O)(=O)c2c(F)cccc2F)c1
InChIKey: STOAFCBHDCINDG-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 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 517.73, ALogP 4.82, HBA 6, HBD 1, PSA 93.95, QED 0.31
Compound (SMILES): NC(=O)CC[C@H](NC(=O)c1ccc(NC(=O)Nc2c(N)nc(N)[nH]c2=O)cc1)C(=O)O
InChIKey: LHQWPQBAMHMOKQ-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 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 432.4, ALogP -0.97, HBA 8, HBD 8, PSA 248.41, QED 0.25
Compound (SMILES): O=c1c(NCCc2ccc(Cl)c(Cl)c2)c(Nc2ccc(Cl)cc2)c1=O
InChIKey: NDPDCCPSECFWOC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Negative allosteric modulation of human CB1 receptor extracted from HEK293 cell membrane in presence of [35S]GTP-gammaS
Measurement: IC50 = 1071.52 nM (pChEMBL 5.96999979019165)
Descriptors: MW 395.67, ALogP 4.64, HBA 4, HBD 2, PSA 58.2, QED 0.6
Compound (SMILES): COc1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)cc2)c([N+](=O)[O-])c1
InChIKey: MRWCZTWNWLZLSQ-UHFFFAOYSA-N
Target: Hepatic sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q14973
Assay: Inhibition of C-terminal FLAG-tagged human NTCP 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 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 461.88, ALogP 4.31, HBA 6, HBD 2, PSA 127.64, QED 0.4
Compound (SMILES): Cc1cc(N)nc2ccc(C(=O)N(Cc3ccc(C(F)(F)F)cn3)CC(C)C)cc12
InChIKey: OHYNTMOKPDTVSO-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of human PRMT5/MEP50 using Histone H2A as substrate preincubated for 1 hr in presence of SAM followed by substrate addition and measured after 20 hrs by MTase Glo reagent based analysis
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 416.45, ALogP 4.84, HBA 4, HBD 1, PSA 72.11, QED 0.65
Compound (SMILES): CSc1ccccc1[C@H]1CCCN1C(=O)CNC(=O)N(Cc1cnc(N)nc1)Cc1ncc(C)s1
InChIKey: PHPVJYFROGSVHC-LJQANCHMSA-N
Target: Peptidyl-prolyl cis-trans isomerase F, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P30405
Assay: Binding affinity to human full length N-terminal CypD (42 to 207 residues) extracted from Escherichia coli BL21 (DE3) cells assessed as dissociation constant by SPR method
Measurement: Kd = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 511.68, ALogP 3.62, HBA 8, HBD 2, PSA 117.34, QED 0.44
Compound (SMILES): CN1CCN(c2nc3cnc(-c4cnc5cccnn45)cc3n(Cc3ccccc3)c2=O)CC1
InChIKey: PKTRRQPUNPNCHT-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of Nuak1 in HEK293 cells preincubated for 2 hrs followed by substrate addition measured after 3 mins by NanoBRET Target Occupancy assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 452.52, ALogP 2.3, HBA 9, HBD 0, PSA 84.45, QED 0.41
Compound (SMILES): CCOC(=O)N1CCC(NC(=S)Nc2cc(Cl)cc(Cl)c2)CC1
InChIKey: IBKBNNZZQOIWCI-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Bos taurus
UniProt: P02769
Assay: Binding affinity to bovine serum albumin assessed as dissociation constant
Measurement: Kd = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 376.31, ALogP 3.9, HBA 3, HBD 2, PSA 53.6, QED 0.78
Compound (SMILES): COC1CCN(c2nccc(Nc3cc4n([C@H]5CC[C@H](C)C5)c(C)cn4n3)n2)CC1
InChIKey: YANSEIYMYYCSEL-RDJZCZTQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to wild type EGFR (unknown origin) assessed as inhibition constant incubated for 30 mins in presence of ATP by Real-time fluorescence based analysis
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 409.54, ALogP 3.95, HBA 8, HBD 1, PSA 72.51, QED 0.69
Compound (SMILES): O=C1CCC(c2cccc3[nH]ncc23)C(=O)N1
InChIKey: HTALTKFYFHBVEB-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) expressed in HEK293 cells incubated for 30 mins in presence of tracer by NanoBRET assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 229.24, ALogP 1.08, HBA 3, HBD 2, PSA 74.85, QED 0.72
Compound (SMILES): O=C1CCN(c2ccncc2)C(=O)N1
InChIKey: KUSNJTGQPNOAQO-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) expressed in HEK293 cells incubated for 30 mins in presence of tracer by NanoBRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 191.19, ALogP 0.53, HBA 3, HBD 1, PSA 62.3, QED 0.7
Compound (SMILES): COCCCc1nc(-c2ccc(F)cc2)c(-c2ccnc3[nH]c(-c4ccccc4)cc23)[nH]1
InChIKey: IYNIAIYSFSLBHP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 426.5, ALogP 6.01, HBA 3, HBD 2, PSA 66.59, QED 0.31
Compound (SMILES): Cc1nn(C)c(C)c1-c1cc(OC2CC3(COC3)C2)cc(-c2ccnc3nc[nH]c23)c1F
InChIKey: IEQHHHPKHFYLKT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD1 (K57 to E168 residues) (unknown origin) expressed in Escherichia coli BL21 by MicroScale Thermophoresis assay
Measurement: Kd = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 433.49, ALogP 4.34, HBA 6, HBD 1, PSA 77.85, QED 0.52
Compound (SMILES): Cn1cnnc1C1(c2cccc(-n3cc(Cl)c4cc(CN5CC(C)(C)C5)[nH]c4c3=O)c2)CC2(CC2)C1
InChIKey: NNUOTNQCRCOYAJ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL (SINGLE PROTEIN), Homo sapiens
UniProt: P22681
Assay: Displacement of fluorescent tracer from C-CBL (46 to 435 residues) (unknown origin) preincubated for 15 mins followed by fluorescent tracer addition and measured after 1 hr by HTRF method
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 503.05, ALogP 4.8, HBA 6, HBD 1, PSA 71.74, QED 0.43
Compound (SMILES): CO[C@@H]1CCN(c2nccc(Nc3cc4n(cc(C)n4[C@H]4CC[C@@]5(CCN(C)C5=O)CC4)n3)n2)C[C@@H]1F
InChIKey: QOVIQJMRAVAYLQ-FDTRYVBHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to wild type EGFR (unknown origin) assessed as inhibition constant incubated for 30 mins in presence of ATP by Real-time fluorescence based analysis
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 510.62, ALogP 3.5, HBA 9, HBD 1, PSA 92.82, QED 0.56
Compound (SMILES): C[C@@H]1CN(c2cccc(-c3csc(NC(=O)CNC(=O)c4ccn(C(C)(C)C)c4)n3)n2)C[C@H](C)O1
InChIKey: ZAOSGNPEASBQMT-CALCHBBNSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of C-terminal his6/FLAG-tagged BRG1 (unknown origin) (1 to 1647 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 496.64, ALogP 3.74, HBA 8, HBD 2, PSA 101.38, QED 0.54
Compound (SMILES): O=CNCCNC(=O)c1ncc2c(=O)n(Cc3ccccc3)ccc2c1O
InChIKey: QRFNSQLRALBCOL-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of PHD3 (unknown origin) using [1-14C]alphaKG as substrate assessed as substrate decarboxylation by measuring 14CO2 production incubated for 2 hrs by microplate reader analysis
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 366.38, ALogP 0.63, HBA 6, HBD 3, PSA 113.32, QED 0.42
Compound (SMILES): CCC(C(=O)Nc1cc(NC2CCNC2)ccc1C)n1cccc2nc(SCc3ccc(F)cc3)nc1-2
InChIKey: HMRPWSCZDFRRAO-UHFFFAOYSA-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 518.66, ALogP 5.49, HBA 7, HBD 3, PSA 83.87, QED 0.25
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)c1
InChIKey: NKLMSIAOLVXAPH-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 = 3064 nM (pChEMBL 5.510000228881836)
Descriptors: MW 529.55, ALogP 2.18, HBA 7, HBD 3, PSA 155.04, QED 0.46
Compound (SMILES): CC(C)C1CCN1Cc1cc2cnc(NC(=O)c3ccc4nncn4c3)cc2[nH]1
InChIKey: WVMVURCRCOOPSV-UHFFFAOYSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Binding affinity to ENL YEATS domain (unknown origin) assessed as dissociation constant incubated for 15 mins biolayer interferometry
Measurement: Kd = 565 nM (pChEMBL 6.25)
Descriptors: MW 389.46, ALogP 3.09, HBA 6, HBD 2, PSA 91.21, QED 0.55
Compound (SMILES): C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)c(OC)c3)c(C(N)=O)c3cnc(C)cn23)cc1
InChIKey: KGAVVKIJLQDWHK-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan O-demethylation as substrate incubated for 10 mins in presence of NADPH by LC/MS/MS analysis
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 552.57, ALogP 5.4, HBA 8, HBD 2, PSA 133.73, QED 0.25
Compound (SMILES): CCc1cn2nc(Nc3ccnc(N4CC[C@@H](OC)[C@@H](F)C4)n3)cc2n1[C@H]1CC[C@]2(CCN(C)C2=O)CC1
InChIKey: ZTAGYRBALCTRQX-FRUANSSVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to wild type EGFR (unknown origin) assessed as inhibition constant incubated for 30 mins in presence of ATP by Real-time fluorescence based analysis
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 524.65, ALogP 3.76, HBA 9, HBD 1, PSA 92.82, QED 0.52
Compound (SMILES): O=C(O)c1csc(-c2ccccc2O)n1
InChIKey: UCVBEULMPJTLLH-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Inhibition of [3H]NCS-382 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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 221.24, ALogP 2.21, HBA 4, HBD 2, PSA 70.42, QED 0.82
Compound (SMILES): CCn1ccc2c([C@@](O)(CC)c3cnc(C(F)(F)F)c(Cl)c3)n(C)nc2c1=O
InChIKey: BAXGQYPMUMKUSE-QGZVFWFLSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of C-terminal His6-tagged recombinant human DHODH (29 to 395 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 414.82, ALogP 3.47, HBA 6, HBD 1, PSA 72.94, QED 0.71
Compound (SMILES): c1cc(-c2ccc3c(Nc4ccc5scnc5c4)ncnc3c2)ccn1
InChIKey: CFFRWUKWQTXNAD-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Inhibition of N-terminal GST-tagged recombinant human RIPK3 (1 to 316 residues) extracted from Sf9 cells preincubated for 10 mins followed by ATP addition and measured after 120 mins by ADP-Glo reagent based luminescence analysis
Measurement: IC50 = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 355.43, ALogP 5.05, HBA 6, HBD 1, PSA 63.59, QED 0.49
Compound (SMILES): COc1cc2ncnc(Nc3ccc(Oc4cccc5ccc(C)nc45)c(C)c3)c2cc1OC
InChIKey: ADONFSUERUXDSG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 452.51, ALogP 6.35, HBA 7, HBD 1, PSA 78.39, QED 0.32
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2c(Cc3ccc(-c4ccc5sccc5c4)cc3)sc3c2CCOC3)cc1
InChIKey: BXCNXMFGDPVWIO-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at EP4 receptor (unknown origin) expressed in HEK293 cells preincubated for 30 mins followed by PGE2 stimulation by GloSensor cAMP assay
Measurement: IC50 = 22.25 nM (pChEMBL 7.650000095367432)
Descriptors: MW 539.68, ALogP 6.92, HBA 5, HBD 2, PSA 75.63, QED 0.24
Compound (SMILES): CC[C@@](O)(c1cnc(C(F)(F)F)c(Cl)c1)c1c2ccn(C3CC3)c(=O)c2nn1C
InChIKey: JIZZCCPVFWNBIM-GOSISDBHSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of C-terminal His6-tagged recombinant human DHODH (29 to 395 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 426.83, ALogP 3.78, HBA 6, HBD 1, PSA 72.94, QED 0.69
Compound (SMILES): COC(=O)c1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3
InChIKey: AXYYHRLMAXYENQ-AYBZRNKSSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 299.41, ALogP 3.16, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): COc1ccc(/C=N/NC(=S)Nc2c3ccccc3nc3ccccc23)cc1
InChIKey: XRXJREFUVBCPTM-OEAKJJBVSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 386.48, ALogP 4.72, HBA 4, HBD 2, PSA 58.54, QED 0.23
Compound (SMILES): COc1cc(Nc2ccc3c(n2)CN(C)C32CCOCC2)c(C(N)=O)nc1-c1ccnc2c1ccn2C
InChIKey: GMPNPQTXXJQYII-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVH8
Assay: Inhibition of GLK (unknown origin)
Measurement: IC50 = 27.04 nM (pChEMBL 7.570000171661377)
Descriptors: MW 499.58, ALogP 3.33, HBA 9, HBD 2, PSA 120.42, QED 0.43
Compound (SMILES): CCc1cc2ncc(CN3CCN(c4ccc([N+](=O)[O-])cc4F)CC3)cc2[nH]c1=O
InChIKey: ALGVYARPBXJZNQ-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 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 411.44, ALogP 2.86, HBA 6, HBD 1, PSA 95.37, QED 0.51
Compound (SMILES): O=C(CCCCCN1C(=O)C=CC1=O)NCCCCCCCCNC(=O)CCc1cc(Cl)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl
InChIKey: MWXRJJGFJCPIIT-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293T cells assessed as cAMP production incubated for 30 mins by HTRF assay
Measurement: EC50 = 400.3 nM (pChEMBL 6.400000095367432)
Descriptors: MW 831.84, ALogP 7.8, HBA 8, HBD 2, PSA 141.25, QED 0.08
Compound (SMILES): O=C(O)CNC(=O)c1ccc(OCC2CCN(Cc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)CC2)cc1
InChIKey: UIYGRRLZTDTRPD-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 = 952 nM (pChEMBL 6.019999980926514)
Descriptors: MW 558.46, ALogP 5.63, HBA 6, HBD 2, PSA 104.9, QED 0.33
Compound (SMILES): O=C(Nc1cccc(O)c1)c1cnc(Nc2ncnc3c2cnn3CC(Cl)c2ccccc2)s1
InChIKey: ABWKDFSGNDUDQY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src (unknown origin) using KVEKIGEGTYGVVYK as substrate in presence of ATP incubated for 10 mins by ADP-glo kinase assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 491.96, ALogP 4.96, HBA 9, HBD 3, PSA 117.85, QED 0.28
Compound (SMILES): CCCC(=O)n1nc(C)c(/N=N/c2ccc(C[C@H](NC(=O)c3ccc(OC(C)C)c(Cl)c3)C(=O)NC)cc2)c1C
InChIKey: VYLKLQJJRCMPSX-KKBKIUAUSA-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 = 83.18 nM (pChEMBL 7.079999923706055)
Descriptors: MW 567.09, ALogP 5.88, HBA 8, HBD 2, PSA 127.04, QED 0.28
Compound (SMILES): COc1ccc(C(C)=O)c(OC(=O)N2CCCCC2)c1
InChIKey: AKZRNPQMVRHYGB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate incubated for 5 mins
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 277.32, ALogP 2.88, HBA 4, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): CO[C@H]1O[C@H](CO)[C@H](O)[C@H](n2cc(-c3ccccc3NS(=O)(=O)c3ccccc3)nn2)[C@H]1O
InChIKey: QBLCRSPVNYEKDQ-IFLJBQAJSA-N
Target: Galectin-9 (SINGLE PROTEIN), Homo sapiens
UniProt: O00182
Assay: Binding affinity to N-terminal human Galectin-9 assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 476.51, ALogP 0.37, HBA 10, HBD 4, PSA 156.03, QED 0.38
Compound (SMILES): CC(F)CNCCCN1C(=O)c2ccccc2C1=O
InChIKey: NZOWSXBPSYLHKR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA-I-catalysed CO2 hydration activity incubated for 15 min by Phenol red dye based assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 264.3, ALogP 1.62, HBA 3, HBD 1, PSA 49.41, QED 0.63
Compound (SMILES): O=C(NCCCC[C@H](NC(=O)C1C2CCNC21)c1ncc(-c2ccc3ccccc3c2)[nH]1)c1c(O)cccc1F
InChIKey: YXGOYSJYIXZIOA-PCUQVRAMSA-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 = 5.12 nM (pChEMBL 8.289999961853027)
Descriptors: MW 541.63, ALogP 4.44, HBA 5, HBD 5, PSA 119.14, QED 0.19
Compound (SMILES): O=c1[nH]ncc2c(-c3cnc4cc(F)ccn34)ccc(Nc3ccc(C4CCOCC4)c(CN4CCC(O)C4)n3)c12
InChIKey: JMJGJBUJSAHSGR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human T cells assessed as increase in IL-2 secretion measured after 24 hrs by ELISA method
Measurement: EC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 555.61, ALogP 3.98, HBA 9, HBD 3, PSA 120.67, QED 0.29
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(CC(=O)NO)c4)c3)cc2)no1
InChIKey: FOUSBEHPRLIEAQ-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 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 491.51, ALogP 4.17, HBA 9, HBD 4, PSA 156.43, QED 0.22
Compound (SMILES): Cc1nc2c(-c3ccc(F)c4[nH]ncc34)c(N)c(=O)[nH]c2cc1C1CC1
InChIKey: PYFHFIALYVCSGC-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Binding affinity to NanoLuc-fused PKMYT1 (unknown origin) transfected in HEK293T cells preincubated with compound for 2 hrs followed by substrate addition and measured after 5 mins by NanoBRET assay
Measurement: IC50 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 349.37, ALogP 3.37, HBA 4, HBD 3, PSA 100.45, QED 0.52
Compound (SMILES): Clc1ccc(-c2cc(OCCCN3CCOCC3)c3cc(-c4ccco4)ccc3n2)cc1
InChIKey: IHKYIAFPNRTVSU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 24.81 nM (pChEMBL 7.610000133514404)
Descriptors: MW 448.95, ALogP 5.92, HBA 5, HBD 0, PSA 47.73, QED 0.33
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc(NCCOCCn4cc(CCCCN(Cc5ccc(C(=O)NO)cc5)Cc5cccnc5)nn4)c3C2=O)C(=O)N1
InChIKey: AAGYMQVEIMITQC-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) using FAM-labeled peptide substrate by electrophilic mobility shift assay
Measurement: IC50 = 40.9 nM (pChEMBL 7.389999866485596)
Descriptors: MW 723.79, ALogP 2.35, HBA 13, HBD 4, PSA 200.98, QED 0.05
Compound (SMILES): CC[C@H](O)C(C[C@H](C)N)(c1ccccc1)c1ccccc1
InChIKey: IZZIQFNJHDNHIZ-YJBOKZPZSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at GluN1/GluN2B 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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 283.42, ALogP 3.48, HBA 2, HBD 2, PSA 46.25, QED 0.85
Compound (SMILES): NC(=O)c1ccccc1Nc1nc(Nc2ccc(C(=O)N3CCC4(CCOC4)CC3)cc2)ncc1Br
InChIKey: BILJLEZFMDFBOR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin)
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 551.45, ALogP 4.47, HBA 7, HBD 3, PSA 122.47, QED 0.41
Compound (SMILES): CCn1c(N[C@H](C)CC(=O)N2Cc3ccccc3C2)nc2c(Br)csc2c1=O
InChIKey: NBLIXTJHHHFHTP-GFCCVEGCSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 7B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP56
Assay: Inhibition of human recombinant PDE7B using cAMP as substrate incubated for 60 mins by chemiluminescence based analysis
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 461.39, ALogP 3.97, HBA 6, HBD 1, PSA 67.23, QED 0.62
Compound (SMILES): O=C(NS(=O)(=O)c1ccccc1-c1ccccc1)c1cc2ccc(C(F)F)cc2o1
InChIKey: YZDABMKYBZXGES-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 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 427.43, ALogP 5.16, HBA 4, HBD 1, PSA 76.38, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)cc1
InChIKey: GHPIMKHTQJJVDS-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 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 529.55, ALogP 2.18, HBA 7, HBD 3, PSA 155.04, QED 0.46
Compound (SMILES): COc1ccc2scc(CCNC(=O)CBr)c2c1
InChIKey: SIQLFHSOZQLXRJ-UHFFFAOYSA-N
Target: Serotonin N-acetyltransferase (SINGLE PROTEIN), Ovis aries
UniProt: Q29495
Assay: Inhibition of N-terminal GST-tagged sheep AANAT
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 328.23, ALogP 2.96, HBA 3, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): CCOc1cc(-c2ccc(N3CCC(CN4CCN(C(=O)CCN5CCN(c6ccc(NC7CCC(=O)NC7=O)cc6)CC5)CC4)(NC(=O)c4cc(F)ccc4F)CC3)nc2)c2c(C#N)cnn2c1
InChIKey: UFLFYKIRAVUUIB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to GST/His-tagged recombinant human RET V804M mutant extracted from baculovirus incubated for 1 hrs by HTRF assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 943.07, ALogP 4.29, HBA 14, HBD 3, PSA 183.78, QED 0.13
Compound (SMILES): Cc1cccc(NC(=O)c2cc(Oc3cnn(C)c3)c(C(F)F)cn2)n1
InChIKey: IDPJVAAAELDJDA-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 = 844 nM (pChEMBL 6.070000171661377)
Descriptors: MW 359.34, ALogP 3.5, HBA 6, HBD 1, PSA 81.93, QED 0.75
Compound (SMILES): CC1(C)C(=O)N(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=S)N1Cc1ccc(S(N)(=O)=O)c(F)c1
InChIKey: KQNSJOWIUBVDRN-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 10240 nM (pChEMBL 4.989999771118164)
Descriptors: MW 543.49, ALogP 4.42, HBA 4, HBD 1, PSA 83.71, QED 0.46
Compound (SMILES): c1ccc2oc(Sc3ncnc4c3nnn4Cc3ccc(CN4CCCCC4)cc3)nc2c1
InChIKey: HNRYWAXSLGMIRX-UHFFFAOYSA-N
Target: NADPH oxidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04839
Assay: Inhibition of human NOX2 extracted from PLB-985 cell membrane incubated for 1 hr in presence of NADPH by MCLA based UV-vis spectrophotometer analysis
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 457.56, ALogP 4.55, HBA 9, HBD 0, PSA 85.76, QED 0.34
Compound (SMILES): COc1cnc(C(=O)N2CCc3[nH]c4c(Cl)c(Cl)ccc4c3C2)nc1
InChIKey: JJBDAQIPMJMQAG-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of cGAS in human THP-1 cells transfected with dsDNA and lipofectamine assessed as accumulation of cGAMP measured after 120 mins by QExective analysis
Measurement: IC50 = 5790 nM (pChEMBL 5.239999771118164)
Descriptors: MW 377.23, ALogP 3.47, HBA 4, HBD 1, PSA 71.11, QED 0.74
Compound (SMILES): C/C=C1/C[N+]2(Cc3ccccc3)CC[C@]34C(=C(C(=O)OC)[C@H]1C[C@@H]32)Nc1ccccc14.[Br-]
InChIKey: CPHBTQVOXHMFQL-HQUWNIHFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP accumulation by HitHunter assay based luminescence analysis
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 413.54, ALogP 4.55, HBA 3, HBD 1, PSA 38.33, QED 0.46
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)nc1
InChIKey: XNXNRZFIGBVNIX-FRKPEAEDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 (unknown origin)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 304.69, ALogP 2.41, HBA 5, HBD 1, PSA 97.49, QED 0.41
Compound (SMILES): COCCN1CCC(c2cc3c(-c4cnn(CC5CC5)c4)c(Cl)cnc3[nH]2)CC1
InChIKey: ZCWLZHSHBXLTNE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 235.5 nM (pChEMBL 6.630000114440918)
Descriptors: MW 413.95, ALogP 4.32, HBA 5, HBD 1, PSA 58.97, QED 0.63
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N/N=C/c2ccc(C(F)(F)F)cc2)c(SCc2ccc(F)cc2)cc1Cl
InChIKey: RWSOJSJHIKUOEJ-VPUKRXIYSA-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 by stopped flow CO2-hydrase assay
Measurement: Ki = 952.6 nM (pChEMBL 6.019999980926514)
Descriptors: MW 545.97, ALogP 5.2, HBA 5, HBD 2, PSA 101.62, QED 0.18
Compound (SMILES): O=C(O)Cc1csc(-c2ccccc2Cl)n1
InChIKey: YHTKTBSWVKJNQG-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 253.71, ALogP 3.09, HBA 3, HBD 1, PSA 50.19, QED 0.91
Compound (SMILES): CCc1cc2ncc(CN3CCN(c4cc(F)c(C#N)cn4)CC3)cc2[nH]c1=O
InChIKey: FUCVDJNCBYRHHW-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 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 392.44, ALogP 2.21, HBA 6, HBD 1, PSA 88.91, QED 0.73
Compound (SMILES): O=C(CCCCCCn1c2cc3c(cc2c2ncc4ccccc4c21)OCO3)NO
InChIKey: CQLQYXZQACCGMO-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 405.45, ALogP 4.53, HBA 6, HBD 2, PSA 85.61, QED 0.27
Compound (SMILES): CCc1nc2ccc(CN3CCN(c4ccc(C(=O)NC)nc4F)CC3)c(Cl)c2[nH]c1=O
InChIKey: WNPUVOJMNZOGSL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of N-terminal 6His-tagged full-length recombinant human PARP2 by fluorescence anisotropy assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 458.93, ALogP 2.35, HBA 6, HBD 2, PSA 94.22, QED 0.57
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NC(C)C2CCCC2)n1
InChIKey: WQHSJQGNFMZVGY-UHFFFAOYSA-N
Target: Adenylate cyclase type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40145
Assay: Inhibition of adenylyl cyclase 8 (unknown origin) expressed in AC3/AC6 knockout HEK293 cells assessed as reduction in A23187-stimulated cAMP accumulation preincubated with 30 mins followed by A23187 addition and measured after 1 hrs in presence of IBMX by HTRF assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 315.42, ALogP 2.82, HBA 5, HBD 2, PSA 75.6, QED 0.89
Compound (SMILES): O=c1ccc2ccc(OCc3ccc(OCCF)cc3)cc2o1
InChIKey: NLJXCFJCQLRYGA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B incubated for 30 mins by microplate reader analysis
Measurement: IC50 = 316.7 nM (pChEMBL 6.5)
Descriptors: MW 314.31, ALogP 3.72, HBA 4, HBD 0, PSA 48.67, QED 0.65
Compound (SMILES): C=CC(=O)N(c1ccc(O[C@@H]2CC[C@@H](N)C2)cc1)[C@@H](COC)c1ccc(Cl)cc1
InChIKey: VFROGHKEHIFKTH-QIJUGHKUSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of BCL2 (unknown origin) by FRET assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 414.93, ALogP 4.51, HBA 4, HBD 1, PSA 64.79, QED 0.65
Compound (SMILES): Cc1cn(C)nc1Nc1cc2cc(-c3sncc3C)nc(N)c2cn1
InChIKey: RSWZKYRGQJMXAB-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 351.44, ALogP 3.43, HBA 8, HBD 2, PSA 94.54, QED 0.59
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc2c(c1)B(O)OCC2
InChIKey: MBJUGKLBTPBABM-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 by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 282.11
Compound (SMILES): NC(=O)c1ccccc1Nc1nc(Nc2ccccc2)ncc1Br
InChIKey: IBULGXSCMGKCJL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin)
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 384.24, ALogP 3.83, HBA 5, HBD 3, PSA 92.93, QED 0.62
Compound (SMILES): CCn1cc(C2CC2)c2c(CN3CCC(F)(F)C(C)(C)C3)n(C)nc2c1=O
InChIKey: KQULYAGMMQHIIJ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of C-terminal His6-tagged recombinant human DHODH (29 to 395 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 378.47, ALogP 3.5, HBA 5, HBD 0, PSA 43.06, QED 0.82
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)Nc3ccc(C#N)cc3)cc2)c2c(N)noc2n1
InChIKey: MALAHKAOXXLTEY-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD mutant (unknown origin) incubated for 30 mins in presence of ATP by luminescence based ADP-Glo kinase assay
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 384.4, ALogP 4.3, HBA 6, HBD 3, PSA 129.86, QED 0.48
Compound (SMILES): CCOC(=O)C(c1ccccc1)N1CCN(C2CCCCC2)CC1
InChIKey: BWYQBZQFUHZNPK-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-1,3-di-(2-tolyl)guanidine from S2R (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 330.47, ALogP 3.24, HBA 4, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): CS1(=O)=N[Se]c2ccc(Cl)cc21
InChIKey: AQWKDLYYCGACKX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to recombinant GST-tagged human PPAR-gamma ligand binding domain (E235 to Y505 residues) extracted from Escherichia coli BL21 (DE3) cells assessed as inhibition constant in presence of fluormone pan-PPAR green tracer by TR-FRET assay
Measurement: Ki > 18000 nM (pChEMBL 4.744999885559082)
Descriptors: MW 266.61
Compound (SMILES): CCn1c(N[C@H]2C[C@@H](NC(=O)c3ccccc3)C2)nc(C2CC2)c(Cl)c1=O
InChIKey: RSFVNAPMBOSQRU-GASCZTMLSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 7B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP56
Assay: Inhibition of human recombinant PDE7B using cAMP as substrate incubated for 60 mins by chemiluminescence based analysis
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 386.88, ALogP 3.17, HBA 5, HBD 2, PSA 76.02, QED 0.8
Compound (SMILES): Cc1ncc2c(C(N)=O)c(N)n(-c3c(C)c(O)cc(F)c3C)c2n1
InChIKey: RUZKLCUCBKJKQG-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of PKMYT1 (unknown origin) by TR-FRET analysis
Measurement: IC50 = 170.3 nM (pChEMBL 6.769999980926514)
Descriptors: MW 329.34, ALogP 1.87, HBA 6, HBD 3, PSA 120.05, QED 0.66
Compound (SMILES): COc1ccc(C2CCOC3(CCN(Cc4ccccn4)CC3)C2)cc1
InChIKey: CHRXGGGAWQJTGH-UHFFFAOYSA-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 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 352.48, ALogP 4.02, HBA 4, HBD 0, PSA 34.59, QED 0.83
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(N)cc1)C(=O)Nc1nc(-c2cccc(-c3ccncc3)c2)cs1
InChIKey: WNFUOUMYNUFZIX-QFIPXVFZSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of C-terminal his6/FLAG-tagged BRG1 (unknown origin) (1 to 1647 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 503.65, ALogP 4.94, HBA 7, HBD 3, PSA 110, QED 0.28
Compound (SMILES): Fc1ccc(Nc2ncnc3cc(-c4ccc(N5CCOCC5)nc4)ccc23)cc1F
InChIKey: VHNVKEOPUMPMJT-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Inhibition of N-terminal GST-tagged recombinant human RIPK3 (1 to 316 residues) extracted from Sf9 cells preincubated for 10 mins followed by ATP addition and measured after 120 mins by ADP-Glo reagent based luminescence analysis
Measurement: IC50 = 7880 nM (pChEMBL 5.099999904632568)
Descriptors: MW 419.44, ALogP 4.55, HBA 6, HBD 1, PSA 63.17, QED 0.52
Compound (SMILES): COc1cc([C@H](CC(=O)O)CN2CC(C(F)(F)CCc3ccc4c(n3)NCCC4)C2)ccc1F
InChIKey: CPNIAQVBJRGYTE-GOSISDBHSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphaVbeta1 in human A549 cells using GST-LAP1 as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 477.53, ALogP 4.35, HBA 5, HBD 2, PSA 74.69, QED 0.53
Compound (SMILES): COc1cn(Cc2cn(-c3cccnc3C)nn2)c(=O)cc1-c1cc(Cl)ccc1-n1cc(Cl)nn1
InChIKey: LPARDCWMRNLSRX-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human PKa using H-Pro-Phe-Arg-AMC as substrate incubated for 15 mins by fluorescence reader analysis
Measurement: IC50 = 14385 nM (pChEMBL 4.840000152587891)
Descriptors: MW 509.36, ALogP 3.74, HBA 10, HBD 0, PSA 105.54, QED 0.34
Compound (SMILES): Cc1nn(-c2ccc(F)cc2)c(-n2ccnc2)c1C(=O)NCCC1CCCCCCC1
InChIKey: BATIDKGWCJTYGK-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of 6His-tagged human Aurora kinase B incubated for 30 mins in presence of ATP by Kinase-Glo luminescence assay
Measurement: IC50 = 43.29 nM (pChEMBL 7.360000133514404)
Descriptors: MW 423.54, ALogP 4.99, HBA 5, HBD 1, PSA 64.74, QED 0.61
Compound (SMILES): CCn1cc(C2CC2)c2c([C@H](O)c3ccc(C(F)(F)F)nc3)n(C)nc2c1=O
InChIKey: JDWVFFXANIFGRE-QGZVFWFLSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of C-terminal His6-tagged recombinant human DHODH (29 to 395 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.38, ALogP 3.13, HBA 6, HBD 1, PSA 72.94, QED 0.74
Compound (SMILES): COc1ccc(-c2csc(NC(=O)CNC(=O)c3ccc(N)cc3)n2)cc1
InChIKey: WFRMQUWBDJYSSS-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of C-terminal his6/FLAG-tagged BRG1 (unknown origin) (1 to 1647 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 382.45, ALogP 2.77, HBA 6, HBD 3, PSA 106.34, QED 0.57
Compound (SMILES): CCOc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H](Cc4c[nH]cn4)N(CCc4ccc(F)cc4)C3=N)CCN3C(=N)NC[C@@H]3CCO)C[C@@H]2CCCNC(=N)N)cc1
InChIKey: COVJCMKSIYVOLF-QXUSSCGESA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 844.1, ALogP 1.97, HBA 8, HBD 9, PSA 223.06, QED 0.03
Compound (SMILES): Cc1c(C(=O)Nc2ccc(Oc3ncnc4oc(-c5cnn(C)c5)c(-c5cccc(N)c5)c34)cc2)c(=O)n(-c2ccc(F)cc2)n1C
InChIKey: OEHUIEQGQSANBN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Tyro3 (unknown origin) incubated for 3 hrs in presence of substrate/ATP by ADP-Glo assay
Measurement: IC50 = 21.4 nM (pChEMBL 7.670000076293945)
Descriptors: MW 630.64, ALogP 5.85, HBA 11, HBD 2, PSA 148.02, QED 0.21
Compound (SMILES): CSCC[C@H](NC(=O)c1cccc(N)c1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: MNHCYMKNGRDVEL-KRWDZBQOSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of C-terminal his6/FLAG-tagged BRG1 (unknown origin) (1 to 1647 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 22600 nM (pChEMBL 4.650000095367432)
Descriptors: MW 426.57, ALogP 3.88, HBA 6, HBD 3, PSA 97.11, QED 0.48
Compound (SMILES): CCn1c(N[C@H](C)CC(=O)N(C)C)nc2c(Br)csc2c1=O
InChIKey: XMHXLDBDWFANSW-MRVPVSSYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 7B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP56
Assay: Inhibition of human recombinant PDE7B using cAMP as substrate incubated for 60 mins by chemiluminescence based analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 387.3, ALogP 2.52, HBA 6, HBD 1, PSA 67.23, QED 0.86
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)nc(CCc1ccc(OCCCC(=O)NCCOCCOCCOCCNC(=O)COc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc1)n2CCN1CCOCC1
InChIKey: NNKVZEVLOMCMBP-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of CBP (unknown origin) by FRET assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 1021.14
Compound (SMILES): O=C(CN1C(=O)COc2ccc(Br)cc21)NC1(C(=O)O)CCC(F)(F)CC1
InChIKey: YSUUSESRJZNQHW-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of ERAP1 in human HeLa cells assessed as reduction in SINFEKL presentation
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 447.23, ALogP 2.32, HBA 4, HBD 2, PSA 95.94, QED 0.74
Compound (SMILES): CCc1cc(S(C)(=O)=O)cc(F)c1N(C)c1cc2c(ncn2C)c(NC(=O)NC)n1
InChIKey: XMTRVRBCPHVHAS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant JAK2 (808 to 1132 residues) using Ulight-JAK1 (tyr1023) peptide as substrate incubated for 60 mins in presence of ATP by microplate reader assay
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 434.5, ALogP 2.59, HBA 7, HBD 2, PSA 109.22, QED 0.64
Compound (SMILES): Cc1c(Br)cc(C(=O)NC2CCCCCC2)c(=O)n1CCCn1cc(CCCCC(=O)NCC(c2ccccc2)c2c(-c3ccccc3)[nH]c3ccccc23)nn1
InChIKey: NJIDGIDUENGWER-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production incubated for 90 mins in presence of CP55940 ligand by HitHunter assay
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 830.87, ALogP 8.86, HBA 7, HBD 3, PSA 126.7, QED 0.07
Compound (SMILES): O=C(NCCCc1ccc2c(n1)NCCC2)[C@@H]1CCN([C@@H](C(=O)O)c2ccccc2)C1
InChIKey: JDWKCGNUQJKHNO-TZIWHRDSSA-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 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 422.53, ALogP 2.64, HBA 5, HBD 3, PSA 94.56, QED 0.57
Compound (SMILES): COc1ccccc1C(=O)CCC1CCN(CC2CCCCC2)CC1
InChIKey: CWLFGXHLFFZFQI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity to human recombinant 5HT4 receptor assessed as inhibition constant incubated for 60 mins
Measurement: Ki = 120.8 nM (pChEMBL 6.920000076293945)
Descriptors: MW 343.51, ALogP 4.95, HBA 3, HBD 0, PSA 29.54, QED 0.66