lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)CCC(Oc1cccc2c1OCO2)c1ccccc1.O=C(O)C(=O)O
InChIKey: KHLIZCOKEBVKOX-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 = 29.4 nM (pChEMBL 7.53000020980835)
Descriptors: MW 299.37, ALogP 3.49, HBA 4, HBD 0, PSA 30.93, QED 0.82
Compound (SMILES): CCCc1nc(CC)[nH]c1-c1cc2c(=O)n(C)cc(-c3cc(C(C)(C)O)c(F)cc3Oc3c(C)cc(F)cc3C)c2o1
InChIKey: CUJTZAHUAZABDC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal GST fused his tagged human BRD4 BD2 (348 to 464 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 = 101.36 nM (pChEMBL 6.989999771118164)
Descriptors: MW 575.66, ALogP 7.62, HBA 6, HBD 2, PSA 93.28, QED 0.2
Compound (SMILES): O=C(NS(=O)(=O)c1ccccc1-c1ccccc1)c1cc2c(F)cc(C3CC3)cc2o1
InChIKey: XXKOKQRJJNVVBF-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 435.48, ALogP 5.24, HBA 4, HBD 1, PSA 76.38, QED 0.47
Compound (SMILES): N#Cc1ncc(NC(=O)Cc2c[nH]c3ccccc23)cn1
InChIKey: XYXRORFGRWZAOE-UHFFFAOYSA-N
Target: Deubiquitinase and deneddylase Dub1 (SINGLE PROTEIN), Chlamydia trachomatis serovar L2 (strain ATCC VR-902B / DSM 19102 /434/Bu)
UniProt: B0B9A0
Assay: Inhibition of recombinant Chlamydia trachomatis DUB1 (130 to 401 residues) using Ub-Rh110Gly as fluorogenic substrate incubated for 60 mins by enzymatic analysis
Measurement: IC50 = 93325.43 nM (pChEMBL 4.03000020980835)
Descriptors: MW 277.29, ALogP 2.01, HBA 4, HBD 2, PSA 94.46, QED 0.77
Compound (SMILES): FC(F)(F)c1ccc(-c2csc(Nc3ccc(-c4nnn[nH]4)c(Cl)c3)n2)cc1
InChIKey: NWQBIUAIZRAAOI-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase L (SINGLE PROTEIN), Crimean-Congo hemorrhagic fever virus
UniProt: Q6TQR6
Assay: Inhibition of CCHF OTU (ovarian tumor) protease (1 to 169 residues) extracted from Escherichia coli BL21 (DE3) cells assessed as inhibition constant by fluorescence based SynergyH1 plate reader analysis
Measurement: Ki = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 422.82, ALogP 5.41, HBA 6, HBD 2, PSA 79.38, QED 0.46
Compound (SMILES): Cc1cnccc1[C@H](C)N(C)C(=O)N[C@@H]1COCC1(F)F
InChIKey: NSCLCDKHGSXWLF-CMPLNLGQSA-N
Target: NAD(+) hydrolase SARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6SZW1
Assay: Inhibition of human SARM1 expressed in human SH-SY5Y cells assessed as SARM1 P1a activity measured after 60 mins by cellular assay
Measurement: IC50 = 796 nM (pChEMBL 6.099999904632568)
Descriptors: MW 299.32, ALogP 2.13, HBA 3, HBD 1, PSA 54.46, QED 0.93
Compound (SMILES): CNCCC(Oc1cccc2c1OCO2)c1cccc(C)c1.O=C(O)C(=O)O
InChIKey: BQRMZYUZKZEGOM-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 = 20.4 nM (pChEMBL 7.690000057220459)
Descriptors: MW 299.37, ALogP 3.45, HBA 4, HBD 1, PSA 39.72, QED 0.89
Compound (SMILES): CN(Cc1ccc(C(=O)O)cc1)C(=O)C1=Cc2ccc(F)cc2OC1
InChIKey: OQIUBBLCWUHZFT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 (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 341.34, ALogP 2.96, HBA 3, HBD 1, PSA 66.84, QED 0.93
Compound (SMILES): Cc1cc(-c2cnc(N)c(Oc3cnn(C4CCN(C)CC4)c3)n2)cc(C)c1C(=O)NCCN1CC[C@@H](F)C1
InChIKey: IGTYEXMPMYGLTR-OAQYLSRUSA-N
Target: Lymphocyte cytosolic protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13094
Assay: Inhibition of SLP76 phosphorylation (unknown origin)
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 536.66, ALogP 3.37, HBA 9, HBD 2, PSA 114.43, QED 0.45
Compound (SMILES): O=C(Nc1cnn(-c2cccc(C(=O)NC3CCCC3)c2)c1)Nc1cccc2ccccc12
InChIKey: OFWKHUWVFUURJH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) using ATF2 as substrate incubated for 60 mins by PamQuinase assay
Measurement: IC50 = 637 nM (pChEMBL 6.199999809265137)
Descriptors: MW 439.52, ALogP 5.34, HBA 4, HBD 3, PSA 88.05, QED 0.39
Compound (SMILES): Cc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)c2cc(-c3cnc(C4CCCCCC4)[nH]3)oc12
InChIKey: FHSDHGZOFFIBKD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal GST fused his tagged human BRD4 BD2 (348 to 464 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 = 6.53 nM (pChEMBL 8.1899995803833)
Descriptors: MW 583.7, ALogP 8.4, HBA 6, HBD 2, PSA 93.28, QED 0.2
Compound (SMILES): CN(C)C(=O)c1ccc(-c2cc(-c3cccc(C(N)=O)c3)no2)c(O[C@H]2CC[C@@H](O)CC2)c1
InChIKey: VEZLOSTYIMDMPO-KDURUIRLSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 autophosphorylation in HEK293 cells overexpressing TAK1 incubated for 20 hrs
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 449.51, ALogP 3.49, HBA 6, HBD 2, PSA 118.89, QED 0.59
Compound (SMILES): Cc1cc(-c2cccc(-c3csc(NC(=O)CNC(=O)c4ccc(N)cc4)n3)c2)on1
InChIKey: VWWBCSUOXUEANH-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 = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 433.49, ALogP 3.72, HBA 7, HBD 3, PSA 123.14, QED 0.4
Compound (SMILES): Cn1nc(-c2cccnc2)cc1CNC(=O)c1cc(-c2ccco2)ccc1Cl
InChIKey: NPFLVIHKJGIQRZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Positive allosteric modulation of tetracycline-inducible wild type rat mGLU1 receptor expressed in human T-REx-293 cells incubated for 2.5 mins by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 392.85, ALogP 4.33, HBA 5, HBD 1, PSA 72.95, QED 0.55
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NCCCC[C@H](NC(C)=O)C(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)N4CCC[C@H]4C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc4cncn4CCCCCCCCc4ccccc4)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)[C@@H](C)OP(=O)(O)O)cc3OC)nc2N1C1CCCC1
InChIKey: LFPFALJJIGIMRZ-NHAIDHRXSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Displacement of FITC-miniPEG-PLH*SpT from full length Plk1 (unknown origin) preincubated for 30 mins followed by fluorescent probe addition and measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 1979.24
Compound (SMILES): O=C(O)c1csc(-c2c(Br)cccc2Br)n1
InChIKey: PUWWPSSLKBHBSS-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 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 363.03, ALogP 4.03, HBA 3, HBD 1, PSA 50.19, QED 0.88
Compound (SMILES): CCCCCn1nc(C(=O)NC(C)(C)CO)cc1-c1sccc1Cl
InChIKey: PSZBJVMZAIRJPH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO-K1 cells co-transfected with human Galpha16 assessed as intracellular calcium flux
Measurement: EC50 = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 369.92, ALogP 3.96, HBA 5, HBD 2, PSA 67.15, QED 0.69
Compound (SMILES): c1cc2cc(c1)OCCCNC1CCN(CC1)c1cccc3cnc(nc13)N2
InChIKey: RUUHEXOVGUBXBX-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFR-alpha D842V mutant (unknown origin) expressed in mouse BaF3 cells
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 375.48, ALogP 3.71, HBA 6, HBD 2, PSA 62.31, QED 0.62
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCc2cn(CCOc3cnc4c(C5CCN(C(=O)c6ccc(OC(F)(F)F)cc6)CC5)ncnc4c3)nn2)C(C)(C)C)cc1
InChIKey: LOOHDOVPOBVYKS-PZBUJYQLSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL in human THP-1 cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 1014.1
Compound (SMILES): c1cc(-c2cnn(CC3CC3)c2)c2cc(C3CCNCC3)[nH]c2n1
InChIKey: NLDYQHKBIFMHJC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 932.7 nM (pChEMBL 6.03000020980835)
Descriptors: MW 321.43, ALogP 3.3, HBA 4, HBD 2, PSA 58.53, QED 0.77
Compound (SMILES): CCC(C(=O)Nc1cc(NC2CCNC2)ccc1C)n1cc(F)cc2nc(SCc3ccc(F)cc3)nc1-2
InChIKey: ZQANKKKURRNXKC-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 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 536.65, ALogP 5.63, HBA 7, HBD 3, PSA 83.87, QED 0.24
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C2\S/C(=C3\C(=O)Nc4c(Br)cccc43)C(=O)N2C2CC2)cc1
InChIKey: BQUHRGWTWYLZTD-RJVDGOOFSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human Carbonic anhydrase II catalytic domain assessed as inhibition constant incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 654.3 nM (pChEMBL 6.179999828338623)
Descriptors: MW 519.4, ALogP 3.19, HBA 6, HBD 2, PSA 121.93, QED 0.6
Compound (SMILES): O=C(NCc1nn[nH]n1)c1c(O)c2ccccc2n(OCC2CC2)c1=O
InChIKey: GSBRXLAWOMLTTJ-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of N-terminal His6-tagged recombinant truncated human PHD2 (181 to 426 residues) extracted from Escherichia coli BL21 DE3 cells using HIF-1alpha CODD/2-OG as substrate by SPE-MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 356.34, ALogP -0.01, HBA 8, HBD 3, PSA 135.02, QED 0.57
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](NC(=S)Nc2nc(-c3ccc(C)cc3)cc(-c3ccc(Br)cc3)n2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: LTQDESBONLBWNE-CMPUJJQDSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate incubated for 10 mins by spectrophotometric assay
Measurement: IC50 = 58320 nM (pChEMBL 4.230000019073486)
Descriptors: MW 729.61, ALogP 4.25, HBA 12, HBD 2, PSA 164.27, QED 0.18
Compound (SMILES): Cc1cc(C(=O)N2Cc3cnn(C)c3Nc3ccccc32)ccc1CNC(=O)N1C[C@H](n2cc(CCc3nnn[nH]3)nn2)C[C@H]1C(=S)N(C)C.O=C(O)C(F)(F)F
InChIKey: GVUZSUGUPZTUIE-AXRKSZSQSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at V1A receptor (unknown origin) by calcium signal assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 694.83, ALogP 2.94, HBA 12, HBD 3, PSA 170.91, QED 0.2
Compound (SMILES): O=C1CC(=O)N(c2ccc(NS(=O)(=O)C3CCCCC3)cc2)c2ccc3ccccc3c2N1
InChIKey: FERQYMLFOKQVKF-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor overexpressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium responses by Fluo-4 AM/Ca2+ Flux assay
Measurement: IC50 = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 463.56, ALogP 4.92, HBA 4, HBD 2, PSA 95.58, QED 0.54
Compound (SMILES): CC(C)C(=O)c1c2c(c(OCc3ccc([N+](=O)[O-])cc3)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: RNCHTVPGTWJYOV-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 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 767.92, ALogP 9.19, HBA 10, HBD 0, PSA 156.18, QED 0.11
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)C=C[C@@]5(C[C@@H]4C(=O)c4cccc(Nc6ccccc6)c4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: FVPFVOTWDWZXQO-IDIMHKJDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]-DPDPE from rat DOR expressed in CHO cell membrane assessed as inhibition constant incubated for 30 mins by liquid scintillation counting method
Measurement: Ki = 6866.5 nM (pChEMBL 5.159999847412109)
Descriptors: MW 574.72, ALogP 6.32, HBA 6, HBD 1, PSA 60.03, QED 0.25
Compound (SMILES): Cn1cc(-c2ccc3c(c2)ncn3-c2ccc(CC(=O)Nc3cc(-c4ccccc4)no3)cc2)cn1
InChIKey: SAVMVMNHDOGGHR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 474.52, ALogP 5.26, HBA 7, HBD 1, PSA 90.77, QED 0.36
Compound (SMILES): N#Cc1ccc(Cc2cccc(OC3CCN(Cc4nc5sc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)cc1
InChIKey: VOBBJBRTOAVNAU-QHCPKHFHSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as beta-arrestin2 recruitment incubated for 5 mins by bioluminescence based Envision multiplate reader analysis
Measurement: EC50 = 7.78 nM (pChEMBL 8.109999656677246)
Descriptors: MW 543.65, ALogP 4.49, HBA 9, HBD 1, PSA 113.5, QED 0.33
Compound (SMILES): CO[C@H]1C[C@@H](C(=O)N2CCO[C@H](c3ccccc3)C2)N(C(=O)[C@@H](NC(=O)c2cc3cc(C(F)(F)P(=O)(O)O)ccc3s2)C(C)(C)C)C1
InChIKey: UZVSNSUVZSMXOQ-IPVQETTRSA-N
Target: Signal transducer and activator of transcription 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P42229
Assay: Binding affinity to STAT5A (unknown origin) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 693.71, ALogP 4.49, HBA 7, HBD 3, PSA 145.71, QED 0.29
Compound (SMILES): COc1cc2ncnc(Nc3ccc(Cl)cc3Cl)c2cc1OC.Cl
InChIKey: UJLOJSDPAKKCLH-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Inhibition of human NOD2 expressed in HEK-Blue hNOD2 cells coexpressing NF-kappaB-inducible SEAP reporter gene assessed as inhibition of NF-kappaB transcriptional activity by measuring decrease in SEAP activity preincubated for 30 mins followed by C12-iE-DAP addition and measured after 18 hrs by absorbance based spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.21, ALogP 4.7, HBA 5, HBD 1, PSA 56.27, QED 0.74
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@@H](CC)SC[C@@H](C(N)=O)NC(=O)[C@](C)([C@@H](C)c2c[nH]c3c(OC)cccc23)NC(=O)CN(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(C(=O)O)cc2)NC(=O)[C@](C)(CO)NC(=O)[C@H](Cc2c[nH]c3c(Cl)cccc23)NC(=O)[C@H](Cc2ccncc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2COC(C)(C)CN2C(=O)[C@H](Cc2ccncc2)NC1=O
InChIKey: IAHIXTNGAOCQDL-XTGBIJBWSA-N
Target: Tumor necrosis factor receptor superfamily member 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P19438
Assay: Binding affinity to C-terminal Avi-tagged human TNFRl extracted from Sf21 baculovirus expression system assessed as dissociation constant incubated for 20 hrs in presence of ATP by SPR analysis
Measurement: Kd = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 2173.87
Compound (SMILES): CCc1c(N2CCN(Cc3ncccc3O)CC2)c(=O)n2nc(C3=CCOCC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1C
InChIKey: RCJGHCNQASRSBX-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of N-terminal GST-tagged WRN (500 to 946 residues) (unknown origin) expressed in Escherichia coli BL21 cells preincubated with compound for 15 mins followed by DNA and ATP addition by fluorometric helicase assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 652.68, ALogP 3.65, HBA 11, HBD 2, PSA 130.12, QED 0.29
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1CN1CCC(COc2ccc(C(=O)O)cc2)CC1
InChIKey: RUEXVWACBQEGDZ-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 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 503.43, ALogP 6.76, HBA 5, HBD 1, PSA 75.8, QED 0.37
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CCCCN)C(C)C)CSSC[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)CSSC[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCNC(=N)N)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)O)NC1=O
InChIKey: CJJVYTYTGQWCFB-BSVKWZAMSA-N
Target: Relaxin-3 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU9
Assay: Binding affinity to LgBiT-tagged RXFP4 (unknown origin) expressed in HEK cells assessed as inhibition constant incubated for 1 hr by NanoBiT assay
Measurement: Ki = 3.47 nM (pChEMBL 8.460000038146973)
Descriptors: MW 4253.99
Compound (SMILES): Cn1nc(-c2ccccc2F)cc1CNC(=O)c1cc(-c2ccco2)ccc1Cl
InChIKey: FTVKPZUPMIWHID-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Positive allosteric modulation of tetracycline-inducible wild type rat mGLU1 receptor expressed in human T-REx-293 cells incubated for 2.5 mins by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 409.85, ALogP 5.07, HBA 4, HBD 1, PSA 60.06, QED 0.5
Compound (SMILES): N#C/C(=C\c1cc(O)c(O)c(Br)c1)C(=O)Nc1nc(Cc2ccccc2)cs1
InChIKey: XSBROJMXYQTWKU-MKMNVTDBSA-N
Target: Double-strand break repair protein MRE11 (SINGLE PROTEIN), Homo sapiens
UniProt: P49959
Assay: Inhibition of MRE11 in human U2OS cells assessed as inhibition of pS4/S8 RPA 32 level incubated for 1 hr followed by treatment with camptothecin for 3 hrs by quantitative high-throughput immunofluorescence microscopy
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 456.32, ALogP 4.45, HBA 6, HBD 3, PSA 106.24, QED 0.3
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(NC(=O)CCCC(=O)NO)cc3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: OMIYZJDPQDKKLI-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) by fluorescence based assay
Measurement: IC50 = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 597.09, ALogP 4.66, HBA 7, HBD 5, PSA 140.03, QED 0.14
Compound (SMILES): CCOc1ccccc1S(=O)(=O)NC(=O)c1cc2c(OC)cc(OC)cc2o1
InChIKey: HETYNMQTFIQTPU-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 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 405.43, ALogP 2.97, HBA 7, HBD 1, PSA 104.07, QED 0.64
Compound (SMILES): CC(C)(Oc1ccc(O[C@H]2CC[C@H](NC(=O)N[C@@]34C[C@@H]5C[C@@](C)(C[C@@](C)(C5)C3)C4)CC2)cc1)C(=O)O
InChIKey: QTQPCFSPOHNZDV-TYQISUJRSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse sEH assessed as conversion of nonfluorescent MNPC cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] PHOME epoxide into fluorescence product measured after 10 mins by plate reader analysis
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 498.66, ALogP 5.67, HBA 4, HBD 3, PSA 96.89, QED 0.45
Compound (SMILES): c1ccc(CN2CCC3(CC2)CC(c2ccccc2)CCO3)cc1
InChIKey: RWXJWXPDFDEPQL-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 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 321.46, ALogP 4.62, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(NC(=O)CCCCCCC(=O)NO)cc3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: VWHCOMLIJVEQGT-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) by fluorescence based assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 639.17, ALogP 5.83, HBA 7, HBD 5, PSA 140.03, QED 0.07
Compound (SMILES): N/C(=N\O)c1cccc(NC(=O)Nc2cccc(F)c2)c1
InChIKey: MREHWTUNQLQCEL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BChE using BTCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 6690 nM (pChEMBL 5.170000076293945)
Descriptors: MW 288.28, ALogP 2.56, HBA 3, HBD 4, PSA 99.74, QED 0.3
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(C(=O)NCCCCCCC(=O)NO)cc3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: LDTOCZXMLMERSQ-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) by fluorescence based assay
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 639.17, ALogP 5.23, HBA 7, HBD 5, PSA 140.03, QED 0.08
Compound (SMILES): NS(=O)(=O)c1ccc(NCc2cn(-c3ccc(-c4ccc(N5C[C@H](CO)OC5=O)cc4F)cc3)nn2)cc1
InChIKey: QBDUNOROKNISPV-OAQYLSRUSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 89.7 nM (pChEMBL 7.050000190734863)
Descriptors: MW 538.56, ALogP 2.65, HBA 9, HBD 3, PSA 152.67, QED 0.31
Compound (SMILES): Cc1ccc(S(=O)(=O)Oc2cccccc2=O)cc1
InChIKey: AWUMFQREGHLKJB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA-II incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 80900 nM (pChEMBL 4.090000152587891)
Descriptors: MW 276.31, ALogP 2.12, HBA 4, HBD 0, PSA 60.44, QED 0.81
Compound (SMILES): O=C(Nc1ccc2c(c1)OC(F)(F)O2)Nc1c[nH]c2ccccc12
InChIKey: LCEHPFVCEUIABG-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Inhibition of mouse STING in mouse RAW cells assessed as secreted luciferase reporter of interferon stimulated gene (ISG) measured after 24 hrs incubation by QUANTI-Luc detection assay
Measurement: IC50 = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 331.28, ALogP 4.13, HBA 3, HBD 3, PSA 75.38, QED 0.66
Compound (SMILES): CCC(C(=O)Nc1cc(NC2CNC2)ccc1C)n1cc(Br)cc2nc(SCc3ccc(F)cc3)nc1-2
InChIKey: KIDNRTQJOUBKKT-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 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 583.53, ALogP 5.86, HBA 7, HBD 3, PSA 83.87, QED 0.21
Compound (SMILES): CC(C)c1ccc(-c2ccc(Cc3sc4c(c3C(=O)NCc3ccc(C(=O)O)cc3)CCOC4)cc2)cc1
InChIKey: OZSFYHHDLABWKB-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 = 26.78 nM (pChEMBL 7.570000171661377)
Descriptors: MW 525.67, ALogP 6.83, HBA 4, HBD 2, PSA 75.63, QED 0.26
Compound (SMILES): C/C=C1/C[N+]2(CC3CC3)CC[C@]34C(=C(C(=O)OC)[C@H]1C[C@@H]32)Nc1ccc(Br)cc14.[Br-]
InChIKey: OYHWZEOLRQXAJO-XCNDODBXSA-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 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 456.4, ALogP 4.52, HBA 3, HBD 1, PSA 38.33, QED 0.41
Compound (SMILES): COc1cccc(-c2csc(-c3ccc(NC(=O)C4CCN(S(=O)(=O)c5ccccc5Cl)CC4)cc3)n2)c1
InChIKey: VHKPJECDKGQZJL-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH using CMNPC as substrate by microplate reader analysis
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 568.12, ALogP 6.18, HBA 6, HBD 1, PSA 88.6, QED 0.29
Compound (SMILES): NC(=O)c1nc(-c2ccc3[nH]ncc3c2)cnc1Nc1ccc(OCCCN2CCOCC2)cc1
InChIKey: IXMVTPCVXUZNQU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVH8
Assay: Inhibition of N-terminal GST-tagged human recombinant GLK (1 to 380 residues) expressed in insect cells using LRRKtide as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo max assay
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 473.54, ALogP 2.96, HBA 8, HBD 3, PSA 131.28, QED 0.32
Compound (SMILES): CN(C)C(=O)c1cc2cnc(N[C@H]3CC[C@H](NC4COC4)CC3)nc2n1C1CCCC1
InChIKey: BLCORRRYQLFTNL-QAQDUYKDSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of CDK4/cyclin D3 (unknown origin) using FAM-P8 peptide as substrate preincubated with compound for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by caliper EZ II reader analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 426.57, ALogP 2.96, HBA 7, HBD 2, PSA 84.31, QED 0.74
Compound (SMILES): CC[C@@](O)(c1cc(F)c(F)c(F)c1)c1c2ccn(C3CC3)c(=O)c2nn1C
InChIKey: IFEADBFGPMLRMA-LJQANCHMSA-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 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 377.37, ALogP 3.13, HBA 5, HBD 1, PSA 60.05, QED 0.71
Compound (SMILES): O=C1CC(=O)N(c2ccc(NS(=O)(=O)Cc3ccccc3Cl)cn2)c2ccc3ccccc3c2N1
InChIKey: FVZHDGGZEOOOKS-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor overexpressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium responses by Fluo-4 AM/Ca2+ Flux assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 506.97, ALogP 4.84, HBA 5, HBD 2, PSA 108.47, QED 0.38
Compound (SMILES): CC(O)C#Cc1ccc2[nH]cc(-c3ccnc(N)n3)c2c1
InChIKey: HNNRDEVBRFDQKI-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of PIKfyve (unknown origin) expressed in HEK293 cells using NanoBRET NanoGlo substrate in presence of K8 tracer by NanoBRET assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 278.31, ALogP 1.94, HBA 4, HBD 3, PSA 87.82, QED 0.59
Compound (SMILES): Nc1c(-c2c(Cl)cc(F)c3[nH]ncc23)c2ncc(Cl)cc2[nH]c1=O
InChIKey: AILVVVQPBHEBGL-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 = 253.4 nM (pChEMBL 6.599999904632568)
Descriptors: MW 364.17, ALogP 3.49, HBA 4, HBD 3, PSA 100.45, QED 0.48
Compound (SMILES): C[C@H]1C(=O)N(C[C@@H](Cc2ccccc2)N(Cc2ccccc2)Cc2ccccc2)[C@@]1(Cc1ccccc1)C(=O)OCc1ccccc1
InChIKey: GYWBPMSDZREHBY-QRFJTLFKSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 expressed in HEK293 cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 622.81, ALogP 7.5, HBA 4, HBD 0, PSA 49.85, QED 0.1
Compound (SMILES): CCc1ccnc(F)c1N(C)c1cc2c(ncn2C)c(NC(=O)[C@H]2C[C@H]2F)n1
InChIKey: JAXPNOVXSARHEL-NWDGAFQWSA-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 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 386.41, ALogP 3.13, HBA 6, HBD 1, PSA 75.94, QED 0.68
Compound (SMILES): COc1ccccc1[C@H](Cn1c(=O)n(C2CN(C(=O)N3CC(C)(O)C3)C2)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1
InChIKey: QJNUINQSBDOZMH-DEOSSOPVSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of recombinant human ACC2 using acetyl-Co A as substrate incubated for 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 32.1 nM (pChEMBL 7.489999771118164)
Descriptors: MW 651.74, ALogP 3.18, HBA 12, HBD 1, PSA 141.5, QED 0.3
Compound (SMILES): COc1cc(C2C=C(Nc3cccc(S(N)(=O)=O)c3)C(=O)N2c2cccc(S(N)(=O)=O)c2)ccc1O
InChIKey: DYDAFSDEJGAASZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA-II incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 530.58, ALogP 1.78, HBA 8, HBD 4, PSA 182.12, QED 0.36
Compound (SMILES): O=C(Nc1ccccc1)c1cnc(Nc2ncnc3c2cnn3CC(Cl)c2ccccc2)s1
InChIKey: SMEWTTHEAFSIQZ-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 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 475.97, ALogP 5.26, HBA 8, HBD 2, PSA 97.62, QED 0.31
Compound (SMILES): COc1cc(OC)c2c(=O)[nH]c(/C=C/c3ccc(Cl)cc3)nc2c1
InChIKey: XFGYHPYSQMOAQI-VMPITWQZSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human recombinant BRD4 BD2 (349 to 460 residues) extracted from Escherichia coli BL21 (DE3) incubated for 2 hrs by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.78, ALogP 3.76, HBA 4, HBD 1, PSA 64.21, QED 0.78
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2N[C@@H](C)c2ccccc2)n1
InChIKey: CAWNPHNPLIIGTM-ZDUSSCGKSA-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 4.519999980926514)
Descriptors: MW 323.4, ALogP 3, HBA 5, HBD 2, PSA 75.6, QED 0.76
Compound (SMILES): CC(C)[C@H]1CN=C2C=C3N(CCc4ccccc4)CC[C@H](N(C)C)CN3[C@@H](Cc3ccc(O)cc3)CN21
InChIKey: LCOTUKBXGFKUPW-HPUNYJORSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from guinea pig KOR assessed as inhibition constant incubated for 2 hrs by Wallac Betaplate liquid scintillation counting analysis
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 501.72, ALogP 4.08, HBA 6, HBD 1, PSA 45.55, QED 0.62
Compound (SMILES): CC1(C)[C@@H](OC(=O)CCc2ccc(O)cc2)CC[C@@]2(C)[C@H]1CC[C@@]1(C)C[C@@]3(O)CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@H]12
InChIKey: APWWJZQMCNGRDG-VBOCESRCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Competitive inhibition of recombinant human PTP1B using p-NPP as substrate assessed as inhibition constant incubated for 30 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 4410 nM (pChEMBL 5.360000133514404)
Descriptors: MW 608.9, ALogP 8.22, HBA 5, HBD 3, PSA 86.99, QED 0.3
Compound (SMILES): Cc1cccc(S2(=O)=N[Se]c3ccc(C)cc32)c1
InChIKey: NPWGAGPJLRBFDM-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 = 2970 nM (pChEMBL 5.53000020980835)
Descriptors: MW 322.29
Compound (SMILES): C#CCN(C)Cc1ccc(Cn2nnc3c(Sc4nc5ccccc5o4)ncnc32)cc1
InChIKey: BQRUEJOUZILBFB-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 = 567 nM (pChEMBL 6.25)
Descriptors: MW 441.52, ALogP 3.63, HBA 9, HBD 0, PSA 85.76, QED 0.28
Compound (SMILES): CN(C)CCC(Oc1cccc2c1OCO2)c1cccc(F)c1.O=C(O)C(=O)O
InChIKey: NLQFBCZRJUPTQX-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 317.36, ALogP 3.63, HBA 4, HBD 0, PSA 30.93, QED 0.81
Compound (SMILES): FC(F)(F)c1ccc2c(NCCCCCCCCNc3cc4ccccc4s3)ccnc2c1
InChIKey: JVRPCYKIVRLKCJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Mixed type inhibition of recombinant human AChE by DTNB reagent based Ellman's method
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 471.59, ALogP 8.33, HBA 4, HBD 2, PSA 36.95, QED 0.22
Compound (SMILES): Cn1cc(CNC(=O)c2ccnc(C#N)n2)c2ccccc21
InChIKey: KLYRUZPWHMOARH-UHFFFAOYSA-N
Target: Deubiquitinase and deneddylase Dub1 (SINGLE PROTEIN), Chlamydia trachomatis serovar L2 (strain ATCC VR-902B / DSM 19102 /434/Bu)
UniProt: B0B9A0
Assay: Inhibition of recombinant Chlamydia trachomatis DUB1 (130 to 401 residues) using Ub-Rh110Gly as fluorogenic substrate incubated for 60 mins by enzymatic analysis
Measurement: IC50 = 15488.17 nM (pChEMBL 4.809999942779541)
Descriptors: MW 291.31, ALogP 1.77, HBA 5, HBD 1, PSA 83.6, QED 0.8
Compound (SMILES): CCc1c(N2CCN(C(=O)c3ncnc(C)c3O)CC2)c(=O)n2nc(N3CCC4(CCCCO4)CC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1C
InChIKey: YFTMWBMWJJCCDH-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of N-terminal GST-tagged WRN (500 to 946 residues) (unknown origin) expressed in Escherichia coli BL21 cells preincubated with compound for 15 mins followed by DNA and ATP addition by fluorometric helicase assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 752.8, ALogP 3.73, HBA 13, HBD 2, PSA 163.32, QED 0.28
Compound (SMILES): CSc1ccccc1[C@H]1CCCN1C(=O)CNC(=O)N(Cc1cc(F)c(N)c(F)c1)Cc1cn(C)nn1
InChIKey: MHEUCAGLYRQUMI-OAQYLSRUSA-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 = 2970 nM (pChEMBL 5.53000020980835)
Descriptors: MW 529.62, ALogP 3.47, HBA 7, HBD 2, PSA 109.38, QED 0.34
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NCc2cccc(F)c2C)n1
InChIKey: BDQATNIYRHQMTJ-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 341.39, ALogP 2.89, HBA 5, HBD 2, PSA 75.6, QED 0.75
Compound (SMILES): O=C(Cn1c(=O)sc2ccc(-c3ccccc3)cc21)NC1(C(=O)O)CCCCC1
InChIKey: KERHWCOXYCPJNO-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 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 410.5, ALogP 3.63, HBA 5, HBD 2, PSA 88.4, QED 0.67
Compound (SMILES): O=C(CCCCCCn1cc(-c2cc(Oc3ccc(NC(=O)Nc4ccon4)cc3)ccn2)cn1)NO
InChIKey: DNVBUXUBLIFUEJ-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 = 1048.5 nM (pChEMBL 5.980000019073486)
Descriptors: MW 505.54, ALogP 4.83, HBA 9, HBD 4, PSA 156.43, QED 0.12
Compound (SMILES): Cc1ccc(C(=O)/C=C/c2cc(O)c(O)c(Br)c2Br)cc1
InChIKey: NMYKGJSXVUTTBH-VOTSOKGWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin) using pNPP as substrate incubated for 30 mins by spectrophotometry
Measurement: IC50 = 10270 nM (pChEMBL 4.989999771118164)
Descriptors: MW 412.08, ALogP 4.83, HBA 3, HBD 2, PSA 57.53, QED 0.43
Compound (SMILES): CSc1nc(-c2cccc(NC(=O)c3cccc(O)c3)c2)c(-c2ccnc(NC(C)=O)c2)[nH]1
InChIKey: ODESFWUAWDIXAC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Reversible inhibition of EGFR L858R mutant (696 to 1022 residues) (unknown origin) extracted from baculovirus infected Sf9 insect cells in presence of ATP by HTRF assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 459.53, ALogP 4.78, HBA 6, HBD 4, PSA 120, QED 0.31
Compound (SMILES): CC(C)c1n[nH]cc1-c1ccnc(Nc2ccc3c(c2)N(C(C)C)[C@H](C)C(=O)N3C)n1
InChIKey: FEPYKPHTZRUKOA-OAHLLOKOSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of AURKA (unknown origin) using caliper substrate CTD3 by mobility shift assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 419.53, ALogP 4.31, HBA 6, HBD 2, PSA 90.04, QED 0.64
Compound (SMILES): Cc1sc(C(=O)Nc2cc(Cl)cc(NS(C)(=O)=O)c2)cc1-c1ccc(C(F)(F)F)cn1
InChIKey: KXTOZGRWLAVUNL-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase A (SINGLE PROTEIN), Homo sapiens
UniProt: Q08211
Assay: Inhibition of DHX9 in human PBMC assessed as target engagement by measuring circBRIP1 incubated for 24 hrs by Taqman qPCR analysis
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 489.93, ALogP 5.41, HBA 5, HBD 2, PSA 88.16, QED 0.5
Compound (SMILES): COc1ccc(-c2cc(-c3cccc(C(N)=O)n3)no2)c(O[C@H]2CC[C@@H](O)CC2)n1
InChIKey: LOWYRCBYIYUVML-BETUJISGSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 autophosphorylation in HEK293 cells overexpressing TAK1 incubated for 20 hrs
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 410.43, ALogP 2.59, HBA 8, HBD 2, PSA 133.59, QED 0.63
Compound (SMILES): O=C(NO)c1ccc(Cn2nc(C(=O)Nc3ccccc3)cc2C(F)(F)F)cc1
InChIKey: FHXHKANEXJWASJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using RHKK(Ac)AMC as substrate
Measurement: IC50 = 951 nM (pChEMBL 6.019999980926514)
Descriptors: MW 404.35, ALogP 3.32, HBA 5, HBD 3, PSA 96.25, QED 0.45
Compound (SMILES): Fc1cccc(Cc2nnc(SCc3ccccc3)n2CCc2c[nH]cn2)c1
InChIKey: WJUJUPVRQYJOLX-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-Tyr- SRIF-14 from human SST4 assessed as inhibition constant incubated for 90 mins by gamma counter based competitive radioligand binding assay
Measurement: Ki = 266.9 nM (pChEMBL 6.570000171661377)
Descriptors: MW 393.49, ALogP 4.27, HBA 5, HBD 1, PSA 59.39, QED 0.45
Compound (SMILES): O=C(O)c1cc2c(nc(CN3CCC(Oc4cccc(Cc5ccccc5F)n4)CC3)n2C[C@@H]2CCO2)s1
InChIKey: BSXXVHGZJPGSDI-NRFANRHFSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as beta-arrestin2 recruitment incubated for 5 mins by bioluminescence based Envision multiplate reader analysis
Measurement: EC50 = 7.78 nM (pChEMBL 8.109999656677246)
Descriptors: MW 536.63, ALogP 4.75, HBA 8, HBD 1, PSA 89.71, QED 0.33
Compound (SMILES): O=C(Cc1nnn[nH]1)Nc1ccccc1
InChIKey: WSZXJUNYWNMAOE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I assessed as inhibition constant incubated for 15 mins by stopped-flow technique
Measurement: Ki = 5920 nM (pChEMBL 5.230000019073486)
Descriptors: MW 203.21, ALogP 0.38, HBA 4, HBD 2, PSA 83.56, QED 0.75
Compound (SMILES): CNC(=O)c1ccc(N2CCN(CC3C(=O)c4c5c(nn4C)N(C)C(=O)NC5=C3F)CC2)c(F)n1
InChIKey: WXJFPSHXXUJIFM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of N-terminal GST-tagged human PARP2 (2 to 583 residues) expressed in baculovirus infected Sf9 cells measured after 2 hrs by ELISA
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 486.48, ALogP 0.75, HBA 8, HBD 2, PSA 115.7, QED 0.61
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)C=C[C@@]5(C[C@@H]4C(=O)c4cccc(NC(C)=O)c4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: VVVQXVJTKRILHI-SMHPFREUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]-DPDPE from rat DOR expressed in CHO cell membrane assessed as inhibition constant incubated for 30 mins by liquid scintillation counting method
Measurement: Ki = 184.1 nM (pChEMBL 6.739999771118164)
Descriptors: MW 540.66, ALogP 4.54, HBA 6, HBD 1, PSA 77.1, QED 0.41
Compound (SMILES): COc1ccc(Cc2cccc(OC3CCN(Cc4nc5sc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)cc1
InChIKey: SGTUDQPMZHJLQI-QHCPKHFHSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as beta-arrestin2 recruitment incubated for 5 mins by bioluminescence based Envision multiplate reader analysis
Measurement: EC50 = 7.78 nM (pChEMBL 8.109999656677246)
Descriptors: MW 548.67, ALogP 4.62, HBA 9, HBD 1, PSA 98.94, QED 0.31
Compound (SMILES): CN1CCC(n2cc(-c3cnc4[nH]cc(-c5cc(Cl)cc(Cl)c5)c4c3)cn2)CC1
InChIKey: SUCLVIUSBIZHBG-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of full length recombinant human DYRK1B expressed in baculovirus in Sf9 insect cells using RRRFRPASPLRGPPK as substrate incubated for 60 mins in presence of ATP by ADP-gloreagent based multimode reader analysis
Measurement: IC50 = 577 nM (pChEMBL 6.239999771118164)
Descriptors: MW 426.35, ALogP 5.67, HBA 4, HBD 1, PSA 49.74, QED 0.46
Compound (SMILES): C[C@H]([C@H](O)c1ccc2[nH]ncc2c1)N1CCC(Cc2ccccc2)CC1
InChIKey: KHJQFGRCUADZPC-ZHRRBRCNSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from human GluN2B receptor extracted from mouse LTK- cell membrane assessed as inhibition constant by competitive binding assay
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 349.48, ALogP 3.94, HBA 3, HBD 2, PSA 52.15, QED 0.73
Compound (SMILES): Brc1cn[nH]c1-c1ccncc1
InChIKey: LKKNQJJSEMQTHQ-UHFFFAOYSA-N
Target: Hepatoma-derived growth factor-related protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z4V5
Assay: Binding affinity to N-terminal His6-tagged HRP-2 PWWP domain (1 to 93 residues) (unknown origin) expressed in Escherichia coli assessed as dissociation constant incubated for overnight by NMR analysis
Measurement: Kd = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 224.06, ALogP 2.23, HBA 2, HBD 1, PSA 41.57, QED 0.81
Compound (SMILES): N#Cc1ccc(COc2cccccc2=O)cc1
InChIKey: WQJUWUHKKDMSPZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA-II incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 237.26, ALogP 2.5, HBA 3, HBD 0, PSA 50.09, QED 0.82
Compound (SMILES): CN(C)c1ccc(-c2ccc3[nH]cc(-c4ccnc(N)n4)c3c2)cc1
InChIKey: LPMGRNQXZAARHW-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of PIKfyve (unknown origin) expressed in HEK293 cells using NanoBRET NanoGlo substrate in presence of K8 tracer by NanoBRET assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 329.41, ALogP 3.94, HBA 4, HBD 2, PSA 70.83, QED 0.6
Compound (SMILES): N#Cc1nccc(C(=O)NCc2c[nH]c3cc(OCc4ccccc4)ccc23)n1
InChIKey: ASASHFGHXCLASH-UHFFFAOYSA-N
Target: Deubiquitinase and deneddylase Dub1 (SINGLE PROTEIN), Chlamydia trachomatis serovar L2 (strain ATCC VR-902B / DSM 19102 /434/Bu)
UniProt: B0B9A0
Assay: Inhibition of recombinant Chlamydia trachomatis DUB1 (130 to 401 residues) using Ub-Rh110Gly as fluorogenic substrate incubated for 60 mins by enzymatic analysis
Measurement: IC50 = 15135.61 nM (pChEMBL 4.820000171661377)
Descriptors: MW 383.41, ALogP 3.34, HBA 5, HBD 2, PSA 103.69, QED 0.53
Compound (SMILES): COc1cc(-c2cn(C)c(=O)c3cnccc23)c(OC)cc1CN1CC(N)C1
InChIKey: IBUDVGXIUXZKEG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Inhibition of BRD9 (unknown origin) by TR-FRET assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 380.45, ALogP 1.76, HBA 7, HBD 1, PSA 82.61, QED 0.73
Compound (SMILES): Cc1cc(C)c(-c2ncc3c(cc(CN4CC[C@H](N)C4)n3C)c2-c2ccc(C#N)c(F)c2)cc1C
InChIKey: XWZZOBNUSPMJFQ-QFIPXVFZSA-N
Target: Lysine-specific histone demethylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NB78
Assay: Inhibition of N-terminal GST-tagged recombinant full length human LSD2 expressed in Baculovirus using Bio- H3K4me2 (1 to 24 residues) as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 467.59, ALogP 5.38, HBA 5, HBD 1, PSA 70.87, QED 0.44