lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=S(=O)(NCCNc1nc(-c2cccc(Br)c2)nc2ccccc12)c1ccc(F)cc1
InChIKey: YXFLJALJHOYQOL-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09601
Assay: Binding affinity to avi-tagged HO-1 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 501.38, ALogP 4.59, HBA 5, HBD 2, PSA 83.98, QED 0.36
Compound (SMILES): CC[C@](C)(Oc1ccc(-c2cccc3ccccc23)cc1)C(=O)O.NC1CCCCC1
InChIKey: UCGLLZIGMPDLDX-BOXHHOBZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at N-terminal Gal4-fused human PPARgamma LBD transfected in human HepG2 cells assessed as receptor transactivation incubated for 20 hrs by luciferase based luminometric assay
Measurement: EC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 419.57
Compound (SMILES): Cc1c(OCCCN2CC[C@@H](O)C2)cccc1-c1ccc2nc(-c3cccc(CNCCO)c3)oc2c1C
InChIKey: IAPVCRPHRMNQRL-RUZDIDTESA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Eu-tagged PD-1 (unknown origin)/C-terminal Fc fusion (human IgG1)/Avi-tagged biotinylated human PDL1 (19 to 239 residues) extracted from HEK293 cells interaction preincubated for 15 mins with PD-L1 followed by PD-1 addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 515.65, ALogP 4.7, HBA 7, HBD 3, PSA 90.99, QED 0.25
Compound (SMILES): C#Cc1ncc(F)c(-c2ccc3c(ccc4sc5c(c43)NC[C@@H](C)NC5=O)n2)n1
InChIKey: BVVCWHNWISHTIJ-SNVBAGLBSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 (unknown origin) using ST3-Sox peptide as substrate measured for 120 mins in presence of ATP by Synergy H4 plate reader analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 403.44, ALogP 3.57, HBA 6, HBD 2, PSA 79.8, QED 0.48
Compound (SMILES): CC[C@@](C)(Oc1ccc(-c2cccc3ccccc23)cc1)C(=O)O.NC1CCCCC1
InChIKey: UCGLLZIGMPDLDX-ZMBIFBSDSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at N-terminal Gal4-fused human PPARgamma LBD transfected in human HepG2 cells assessed as receptor transactivation incubated for 20 hrs by luciferase based luminometric assay
Measurement: EC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 419.57
Compound (SMILES): CCCNNC(=O)c1ccc(CN(CCC2c3ccccc3NC2C)CC2CC2)cc1
InChIKey: NOZAWVIIVSQXGC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-Lys (acetyl)-AMC as flurogenic substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence assay
Measurement: IC50 = 277.4 nM (pChEMBL 6.559999942779541)
Descriptors: MW 420.6, ALogP 4.53, HBA 4, HBD 3, PSA 56.4, QED 0.37
Compound (SMILES): CC1(O)CN(CCO[C@H]2CC[C@H](N3CC=C(Oc4ccc(C5CC5)cc4)C3=O)CC2)C1
InChIKey: ZSPUQOAVUVIGPI-MEMLXQNLSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 extracted from HEK293 cell membrane assessed as inhibition constant by competitive binding assay
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 426.56, ALogP 3.06, HBA 5, HBD 1, PSA 62.24, QED 0.69
Compound (SMILES): COc1cc(OC)cc(-c2cnc3cc(NC(=O)NCc4ccccn4)ccc3c2)c1
InChIKey: ZACUWZRQKOQEMW-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of sEH in C57BL/6J mouse brain homogenate using 14, 15-EET as substrate preincubated for 10 mins followed by substrate addition by UPLC-MS/MS analysis
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 414.47, ALogP 4.64, HBA 5, HBD 2, PSA 85.37, QED 0.48
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccccc1-c1ccc(N2CCC[C@@H](NC(=O)Nc3ccc(C(F)(F)F)cc3)C2=O)cc1
InChIKey: XSHWQFHGOSVNPE-XMMPIXPASA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in CHO cells assessed as forskolin -induced cAMP level incubated for 30 mins in presence of IBMX by HTRF HiRange cAMP assay
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 588.65, ALogP 5.77, HBA 4, HBD 3, PSA 107.61, QED 0.34
Compound (SMILES): CCCNNC(=O)/C=C/c1ccc(CN(Cc2ccccc2)C(=O)c2cc3ccccc3s2)cc1
InChIKey: VHCFIJXIGRGVTA-WUKNDPDISA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-Lys (acetyl)-AMC as flurogenic substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence assay
Measurement: IC50 = 507.2 nM (pChEMBL 6.289999961853027)
Descriptors: MW 483.64, ALogP 5.79, HBA 4, HBD 2, PSA 61.44, QED 0.17
Compound (SMILES): CCCNNC(=O)c1ccc(CN(CCC)C(=O)c2cc3ccccc3s2)cc1
InChIKey: COKNVTJWQGSXKA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-Lys (acetyl)-AMC as flurogenic substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence assay
Measurement: IC50 = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 409.56, ALogP 4.6, HBA 4, HBD 2, PSA 61.44, QED 0.4
Compound (SMILES): COc1cc(N2CC=C(Oc3ccc(C4CC4)cc3)C2=O)ccc1CN1CC(O)C1
InChIKey: BLRKPWKAPCBWMJ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 extracted from HEK293 cell membrane assessed as inhibition constant by competitive binding assay
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 406.48, ALogP 3.06, HBA 5, HBD 1, PSA 62.24, QED 0.77
Compound (SMILES): N#Cc1cccc(COc2cc(OCc3cccc(-c4ccccc4F)c3CF)ccc2CN2CCC[C@H]2C(=O)O)c1
InChIKey: KREZTXZIZQXBCI-YTTGMZPUSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1 to PD-L1 protein-protein interaction by homogeneous-time resolved fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 568.62, ALogP 7.04, HBA 5, HBD 1, PSA 82.79, QED 0.21
Compound (SMILES): CC(C)[C@@H]1CC[C@]2(COCc3ccccc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)O[C@H](CC#N)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: QMWCVYKDRXMKGA-LHLNNQTESA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of Tdp1 (unknown origin) using 5'-[FAM]AACGTCAGGGTCTTCC[BHQ1]-3' as substrate measured every 55 sec by fluorescence based analysis
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 545.85, ALogP 9.21, HBA 3, HBD 0, PSA 42.25, QED 0.36
Compound (SMILES): Cl.NOC(Cc1ccccc1)C(=O)O
InChIKey: JBBBYWCXMVGFAZ-UHFFFAOYSA-N
Target: Serine racemase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT4
Assay: Inhibition of recombinant hexa-His tagged human SR extracted from Escherichia coli BL21 CodonPlusR (DE3)-RIL cells preincubated with compound followed by L-serine addition and measured after 10 mins
Measurement: IC50 = 23100 nM (pChEMBL 4.639999866485596)
Descriptors: MW 181.19, ALogP 0.57, HBA 3, HBD 2, PSA 72.55, QED 0.67
Compound (SMILES): CC(=O)NCCNCc1ccc(OCc2cccc(-c3ccc4c(c3)OCCO4)c2C(F)F)cc1OCc1cncc(C#N)c1
InChIKey: XJTVALKALJBVEL-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1 to PD-L1 protein-protein interaction by homogeneous-time resolved fluorescence assay
Measurement: IC50 = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 614.65, ALogP 5.71, HBA 8, HBD 2, PSA 114.73, QED 0.18
Compound (SMILES): Cc1cc(-c2ccc(CC(=O)O)cc2)c(C)c2c1CCCC2=O
InChIKey: VQQOJKVOGWVKSU-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXR alpha transfected in HEK293T cells assessed as transfection efficiency incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 308.38, ALogP 4.12, HBA 2, HBD 1, PSA 54.37, QED 0.93
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(S(=O)(=O)n2ccc3cc(OCc4ccccc4)ccc32)cc1
InChIKey: KKAWPXSGKMTDMD-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST tagged full length human recombinant HDAC6 (1 to 1215 residues) extracted from Sf9 cells using Z-Lys(Ac)-AMC as substrate measured after 90 mins by fluorescence based microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 497.58, ALogP 5.29, HBA 6, HBD 2, PSA 103.42, QED 0.3
Compound (SMILES): COc1ccccc1-c1ccc(N2CCC[C@@H](NC(=O)Nc3ccc(C(F)(F)F)cc3)C2=O)cc1
InChIKey: QFNTZIQCGXXPIX-JOCHJYFZSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in CHO cells assessed as forskolin -induced cAMP level incubated for 30 mins in presence of IBMX by HTRF HiRange cAMP assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 483.49, ALogP 5.7, HBA 3, HBD 2, PSA 70.67, QED 0.49
Compound (SMILES): Cc1c(-c2ccccc2)ccc2nc(-c3cccc(CNCCO)c3)oc12
InChIKey: PKPHQCBSFICVLB-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Eu-tagged PD-1 (unknown origin)/C-terminal Fc fusion (human IgG1)/Avi-tagged biotinylated human PDL1 (19 to 239 residues) extracted from HEK293 cells interaction preincubated for 15 mins with PD-L1 followed by PD-1 addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 358.44, ALogP 4.55, HBA 4, HBD 2, PSA 58.29, QED 0.5
Compound (SMILES): Cc1ccc(CCc2nnc(-c3ncccn3)n2Cc2cccs2)cc1C(F)(F)F
InChIKey: BCMDYAAAEQEEDO-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at recombinant human kappa opioid receptor extracted from CHO cell membrane assessed as induction of [35S]GTPgammaS binding incubated for 1 hr by TopCount NXT Microplate Scintillation and Luminescence Counter analysis
Measurement: EC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 429.47, ALogP 4.96, HBA 6, HBD 0, PSA 56.49, QED 0.43
Compound (SMILES): Cc1c(OCCCN2CCC(CO)CC2)cccc1-c1ccc2nc(-c3cccc(CNCCO)c3)oc2c1
InChIKey: VBSZDMKTGXMLTD-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Eu-tagged PD-1 (unknown origin)/C-terminal Fc fusion (human IgG1)/Avi-tagged biotinylated human PDL1 (19 to 239 residues) extracted from HEK293 cells interaction preincubated for 15 mins with PD-L1 followed by PD-1 addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 44.4 nM (pChEMBL 7.349999904632568)
Descriptors: MW 529.68, ALogP 5.03, HBA 7, HBD 3, PSA 90.99, QED 0.22
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2)c2ccc(C(=O)c3ccc(C(=O)OCC)cc3)cc2c1=O
InChIKey: VLLFHNAQYNGPAS-NTFVMDSBSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase catalytic activity incubated for 1 hrs in absence of LEDGF/p75 by HTRF assay
Measurement: IC50 = 741 nM (pChEMBL 6.130000114440918)
Descriptors: MW 571.56, ALogP 4.78, HBA 9, HBD 1, PSA 128.97, QED 0.12
Compound (SMILES): O=P(O)(O)OP(=O)(O)OC/C=C(/CO)Cc1ccccc1
InChIKey: QOXJVKLZVKPULE-IZZDOVSWSA-N
Target: Butyrophilin subfamily 3 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00481
Assay: Binding affinity to butyrophilin 3A1 (unknown origin) intracellular domain assessed as dissociation constant by ITC analysis
Measurement: Kd = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 338.19, ALogP 1.37, HBA 5, HBD 4, PSA 133.52, QED 0.41
Compound (SMILES): CCCCCCCCCCCCCCCCCCOCCOP(=O)(O)CO[C@H](C)Cn1cnc2c(N)ncnc21
InChIKey: ZZZAQNIIEKUMGB-AREMUKBSSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 583.76, ALogP 7.25, HBA 9, HBD 2, PSA 134.61, QED 0.09
Compound (SMILES): CSc1nc2ccccc2n1C(=O)c1ccncc1
InChIKey: XKBZWJJBZAQYEP-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLpro using Dabcyl-KTSAVLQSGFRKM-Glu(Edans) as substrate preincubated for 1 hrs in presence of 2 mM GSH followed by substrate addition and measured after 30 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 269.33, ALogP 2.84, HBA 5, HBD 0, PSA 47.78, QED 0.67
Compound (SMILES): Cn1c2ccccc2c2ccc(-c3ccc(CC(=O)O)cc3)cc21
InChIKey: NXWSNKXCIRNJEO-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXR alpha transfected in HEK293T cells assessed as transfection efficiency incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 315.37, ALogP 4.63, HBA 2, HBD 1, PSA 42.23, QED 0.6
Compound (SMILES): COc1ccc(CNc2c(COCCF)cnc3c(C4CC4)cc(C#N)cc23)cc1Cl
InChIKey: QLGWUMFAXQXJOV-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5A (unknown origin)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 439.92, ALogP 5.74, HBA 5, HBD 1, PSA 67.17, QED 0.43
Compound (SMILES): CSc1nc2ccc(C#N)cc2n1C(=O)c1ccc(C)c(F)c1
InChIKey: HEBARKHAVGHRGM-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLpro using Dabcyl-KTSAVLQSGFRKM-Glu(Edans) as substrate preincubated for 1 hrs in presence of 2 mM GSH followed by substrate addition and measured after 30 mins by FRET assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 325.37, ALogP 3.77, HBA 5, HBD 0, PSA 58.68, QED 0.67
Compound (SMILES): CC(Oc1ccc(-c2cccc3ccccc23)cc1)(C(=O)O)c1ccccc1
InChIKey: RACIWMNCWUXKGH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at N-terminal Gal4-fused human PPARgamma LBD transfected in human HepG2 cells assessed as receptor transactivation incubated for 20 hrs by luciferase based luminometric assay
Measurement: EC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 368.43, ALogP 5.89, HBA 2, HBD 1, PSA 46.53, QED 0.48
Compound (SMILES): CCc1ccc(C(=O)n2c(SC)nc3ccccc32)cc1
InChIKey: DVWMRBUDFBEIPF-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLpro using Dabcyl-KTSAVLQSGFRKM-Glu(Edans) as substrate preincubated for 1 hrs in presence of 2 mM GSH followed by substrate addition and measured after 30 mins by FRET assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 296.4, ALogP 4.01, HBA 4, HBD 0, PSA 34.89, QED 0.68
Compound (SMILES): CCOC(=O)c1cnc(NC2CCN(Cc3cccc(C(=O)NC)c3)CC2)nc1Oc1c(C)cc(-c2ccc(C#N)cc2)cc1C
InChIKey: YISSWATWYJXMGT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild-type HIV-1 reverse transcriptase incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 686 nM (pChEMBL 6.159999847412109)
Descriptors: MW 618.74, ALogP 6.04, HBA 9, HBD 2, PSA 129.47, QED 0.2
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCC#Cc2ccc(C(=O)Nc3n[nH]c4c3CN([C@H](CN(C)C)c3ccccc3)C4(C)C)cc2)C(C)(C)C)cc1
InChIKey: ZYYDSXBCSDVENM-GCNSRGKDSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/CycH/MNAT1 (unknown origin) assessed as change in TR-FRET ratio using Cdk7/9tide as substrate and ATP by in vitro Adapta Eu kinase assay
Measurement: IC50 = 21.1 nM (pChEMBL 7.679999828338623)
Descriptors: MW 940.23, ALogP 7.34, HBA 10, HBD 5, PSA 175.89, QED 0.05
Compound (SMILES): CCc1cc(N2CC=C(Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCN1CCC2(CC1)COC2
InChIKey: ZECBAHZJBRDQQI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 extracted from HEK293 cell membrane assessed as inhibition constant by competitive binding assay
Measurement: Ki = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 488.63, ALogP 4.93, HBA 5, HBD 0, PSA 51.24, QED 0.5
Compound (SMILES): CC(C)Oc1ccc(-c2ncc(CNc3cc(C#N)nc(C(F)(F)F)c3)s2)cc1Cl
InChIKey: LJWPTPZBDRDGGJ-UHFFFAOYSA-N
Target: Transcriptional regulator MvfR (SINGLE PROTEIN), Pseudomonas aeruginosa PA14
UniProt: A0A072ZLE6
Assay: Inverse agonist activity at Pseudomonas aeruginosa PqsR extracted from Escherichia coli Dh5alpha co-expressing lacZ incubated with test compound in presence of pseudomonas quinolone signal (PQS) by ONPG/heterologous reporter gene assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 452.89, ALogP 6.15, HBA 6, HBD 1, PSA 70.83, QED 0.49
Compound (SMILES): COc1cc(N2CC=C(Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCN1CCC(F)(F)C1
InChIKey: NOTDZTKWAUWDBA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 extracted from HEK293 cell membrane assessed as inhibition constant by competitive binding assay
Measurement: Ki = 2.66 nM (pChEMBL 8.569999694824219)
Descriptors: MW 470.52, ALogP 4.6, HBA 5, HBD 0, PSA 51.24, QED 0.54
Compound (SMILES): Cc1ncccc1Nc1ccc2c(c1)CCC1=C3C[C@H](O)C[C@]3(C)CC[C@]12C
InChIKey: OFPJLMJVJSEKIP-LQGLAIQGSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human glucocorticoid receptor transfected in HEK293 cells cotransfected with genetic response element-luciferase reporter gene assessed as inhibition of dexamethasone-induced response incubated for 22 hrs by luciferase detection reagent based assay
Measurement: IC50 = 672 nM (pChEMBL 6.170000076293945)
Descriptors: MW 374.53, ALogP 5.59, HBA 3, HBD 2, PSA 45.15, QED 0.67
Compound (SMILES): Cc1c(OCCCN2CCOCC2)cccc1-c1ccc2nc(-c3cccc(CNCCO)c3)oc2c1C
InChIKey: ZYVNCLMJFXTQDM-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Eu-tagged PD-1 (unknown origin)/C-terminal Fc fusion (human IgG1)/Avi-tagged biotinylated human PDL1 (19 to 239 residues) extracted from HEK293 cells interaction preincubated for 15 mins with PD-L1 followed by PD-1 addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 719 nM (pChEMBL 6.139999866485596)
Descriptors: MW 515.65, ALogP 4.96, HBA 7, HBD 2, PSA 79.99, QED 0.27
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)Oc1ccc(-c2cccc3ccccc23)cc1
InChIKey: UDWUKDKWHIAYOW-DEOSSOPVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at N-terminal Gal4-fused human PPARgamma LBD transfected in human HepG2 cells assessed as receptor transactivation incubated for 20 hrs by luciferase based luminometric assay
Measurement: EC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 368.43, ALogP 5.58, HBA 2, HBD 1, PSA 46.53, QED 0.48
Compound (SMILES): Cn1c(OC[C@H]2CC[C@H](C(F)(F)F)CC2)nn2c(C3CCOCC3)ncc2c1=O
InChIKey: LNELWUPBSLZUIQ-MQMHXKEQSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: Inhibition of PDE1B (unknown origin)
Measurement: IC50 = 43.9 nM (pChEMBL 7.360000133514404)
Descriptors: MW 414.43, ALogP 3.07, HBA 7, HBD 0, PSA 70.65, QED 0.77
Compound (SMILES): O=P(O)(O)OP(=O)(O)OC/C=C(/CO)Cc1ccc(Cl)cc1
InChIKey: XOERHZVGLIBTGD-BJMVGYQFSA-N
Target: Butyrophilin subfamily 3 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00481
Assay: Binding affinity to butyrophilin 3A1 (unknown origin) intracellular domain assessed as dissociation constant by ITC analysis
Measurement: Kd = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 372.63, ALogP 2.03, HBA 5, HBD 4, PSA 133.52, QED 0.4
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1ccc(-c2cccc(O)c2)s1
InChIKey: PONVQMGFUGHHMU-UHFFFAOYSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Agonist activity at ERR-gamma (unknown origin) expressed in HEK293 cells co-transfected with luciferase reporter plasmid incubated for 24 hrs by one-glo luciferase reporter assay
Measurement: EC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 329.81, ALogP 5.03, HBA 3, HBD 2, PSA 49.33, QED 0.71
Compound (SMILES): CSc1nc2ccccc2n1C(=O)c1ccccc1C(F)(F)F
InChIKey: MXRLUDKWZHLCFX-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLpro using Dabcyl-KTSAVLQSGFRKM-Glu(Edans) as substrate preincubated for 1 hrs in presence of 2 mM GSH followed by substrate addition and measured after 30 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.34, ALogP 4.47, HBA 4, HBD 0, PSA 34.89, QED 0.65
Compound (SMILES): CCN(C)S(=O)(=O)Nc1cccc(-c2ccc3c(NC(=O)C4CC4C)n[nH]c3c2)c1
InChIKey: WTAJUDRCRWCYGF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92772
Assay: Displacement of tracer K10 from N-terminal NLuc-fused full-length CDKL2 (unknown origin) expressed in HEK293 cells by NanoBRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.53, ALogP 3.43, HBA 4, HBD 3, PSA 107.19, QED 0.54
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@H]1CNC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: NDLKHPIQKAHCFE-NLCBWYDZSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of anti-CXCR4 binding preincubated with compound for 45 mins followed by anti-CXCR4 PE antibody addition and measured after 30 mins by fluorescence based competitive binding assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 975.08, ALogP -3.7, HBA 12, HBD 16, PSA 422.58, QED 0.03
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCNC(=O)NCc2ccccc2)[C@@H](O)[C@H]1O
InChIKey: UTFOOFWJWOBJJY-NVQRDWNXSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of CARM1 (unknown origin)
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 459.53, ALogP 0.26, HBA 10, HBD 5, PSA 160.44, QED 0.3
Compound (SMILES): COCC[C@@]12CC[C@@]3(C)C[C@@H](O)CC3=C1CCc1cc(Nc3cncnc3C)ccc12
InChIKey: VADGEXFAERNVJZ-YMSRPXOMSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human glucocorticoid receptor transfected in HEK293 cells cotransfected with genetic response element-luciferase reporter gene assessed as inhibition of dexamethasone-induced response incubated for 22 hrs by luciferase detection reagent based assay
Measurement: IC50 = 1135 nM (pChEMBL 5.949999809265137)
Descriptors: MW 419.57, ALogP 5, HBA 5, HBD 2, PSA 67.27, QED 0.67
Compound (SMILES): CSc1nc2cc(F)ccc2n1C(=O)c1ccc(C)cc1
InChIKey: GBNWEPOLUKMFKD-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLpro using Dabcyl-KTSAVLQSGFRKM-Glu(Edans) as substrate preincubated for 1 hrs in presence of 2 mM GSH followed by substrate addition and measured after 30 mins by FRET assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 300.36, ALogP 3.89, HBA 4, HBD 0, PSA 34.89, QED 0.67
Compound (SMILES): N=C(N)NCCCN(CCCN)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ALBPVVFHRWZNEG-XNIJJKJLSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of N-terminal His-tagged human PRMT1 (22 to 361 residues)
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 422.49, ALogP -2.45, HBA 11, HBD 7, PSA 210.47, QED 0.12
Compound (SMILES): Cc1c(OCCCN2CCOCC2)cccc1-c1ccc2nc(-c3cccc(CNCCO)c3)oc2c1
InChIKey: UXOLLQSZRCMQQH-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Eu-tagged PD-1 (unknown origin)/C-terminal Fc fusion (human IgG1)/Avi-tagged biotinylated human PDL1 (19 to 239 residues) extracted from HEK293 cells interaction preincubated for 15 mins with PD-L1 followed by PD-1 addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 575 nM (pChEMBL 6.239999771118164)
Descriptors: MW 501.63, ALogP 4.65, HBA 7, HBD 2, PSA 79.99, QED 0.29
Compound (SMILES): Clc1cc(NCc2cnc(-c3ccc(Oc4ccccc4)cc3)s2)ccn1
InChIKey: VJZDLFAHBSUTHE-UHFFFAOYSA-N
Target: Transcriptional regulator MvfR (SINGLE PROTEIN), Pseudomonas aeruginosa PA14
UniProt: A0A072ZLE6
Assay: Inverse agonist activity at Pseudomonas aeruginosa PqsR extracted from Escherichia coli Dh5alpha co-expressing lacZ incubated with test compound in presence of pseudomonas quinolone signal (PQS) by ONPG/heterologous reporter gene assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 393.9, ALogP 6.26, HBA 5, HBD 1, PSA 47.04, QED 0.39
Compound (SMILES): Fc1ccc(CCc2nnc(-c3ccccn3)n2Cc2cccs2)cc1
InChIKey: KPJJWAOCNUWQMZ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at recombinant human kappa opioid receptor extracted from CHO cell membrane assessed as induction of [35S]GTPgammaS binding incubated for 1 hr by TopCount NXT Microplate Scintillation and Luminescence Counter analysis
Measurement: EC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 364.45, ALogP 4.37, HBA 5, HBD 0, PSA 43.6, QED 0.51
Compound (SMILES): COC(=O)Nc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2cc(-c3cccc(Cl)c3F)[nH]n2)cc1
InChIKey: WHGPCBPXNKSALW-QFIPXVFZSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of FXIa (unknown origin)
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 535.96, ALogP 5.03, HBA 5, HBD 4, PSA 125.21, QED 0.25
Compound (SMILES): Cc1ccccc1-c1ccc2nc(-c3cccc(CNCCO)c3)oc2c1
InChIKey: KYFVIGSDLCCUQF-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Eu-tagged PD-1 (unknown origin)/C-terminal Fc fusion (human IgG1)/Avi-tagged biotinylated human PDL1 (19 to 239 residues) extracted from HEK293 cells interaction preincubated for 15 mins with PD-L1 followed by PD-1 addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 358.44, ALogP 4.55, HBA 4, HBD 2, PSA 58.29, QED 0.5
Compound (SMILES): C=Cc1nnc(C)n1-c1ccc2c(ccc3sc4c(c32)NC[C@@H](C)NC4=O)n1
InChIKey: UKZIWSCAZRXXEI-SNVBAGLBSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 (unknown origin) using ST3-Sox peptide as substrate measured for 120 mins in presence of ATP by Synergy H4 plate reader analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 390.47, ALogP 3.53, HBA 7, HBD 2, PSA 84.73, QED 0.55
Compound (SMILES): COc1cc(OC)cc(-c2cnc3cc(NC(=O)NC[C@H](C)O)ccc3c2)c1
InChIKey: NYFFGJUTSHTICD-ZDUSSCGKSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of sEH in C57BL/6J mouse brain homogenate using 14, 15-EET as substrate preincubated for 10 mins followed by substrate addition by UPLC-MS/MS analysis
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 381.43, ALogP 3.42, HBA 5, HBD 3, PSA 92.71, QED 0.61
Compound (SMILES): O=C(Nc1ccccc1)c1ccc(-c2ccccc2OC2CCNCC2)s1
InChIKey: SCURJBBRMBNFML-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by FLIPR TETRA
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 378.5, ALogP 4.8, HBA 4, HBD 2, PSA 50.36, QED 0.67
Compound (SMILES): CC(C)=CCc1c2c(c3occ(-c4ccc(OS(C)(=O)=O)c(OS(C)(=O)=O)c4)c(=O)c3c1O)CCC(C)(C)O2
InChIKey: YZZPMIVDJSUVSH-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of PDE9A (unknown origin)
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 578.66, ALogP 4.45, HBA 10, HBD 1, PSA 146.41, QED 0.31
Compound (SMILES): CCOC(=O)c1cnc(NC2CCN(Cc3cccc(C(N)=O)c3)CC2)nc1Oc1c(C)cc(-c2ccc(C#N)cc2)cc1C
InChIKey: PPASXTOWJKPKKA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild-type HIV-1 reverse transcriptase incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 669 nM (pChEMBL 6.170000076293945)
Descriptors: MW 604.71, ALogP 5.78, HBA 9, HBD 2, PSA 143.46, QED 0.22
Compound (SMILES): O=C(NCC1CCOCC1)Nc1ccc2ncc(-c3ccc4c(c3)OCO4)cc2c1
InChIKey: DVAXLVHROVDYKE-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of sEH in C57BL/6J mouse brain homogenate using 14, 15-EET as substrate preincubated for 10 mins followed by substrate addition by UPLC-MS/MS analysis
Measurement: IC50 = 18.55 nM (pChEMBL 7.730000019073486)
Descriptors: MW 405.45, ALogP 4.18, HBA 5, HBD 2, PSA 81.71, QED 0.68
Compound (SMILES): CC(C)Nc1ccc(-c2ncc(CNc3ccnc(C(F)(F)F)c3)s2)cc1
InChIKey: PCLIZHCHRYLNHX-UHFFFAOYSA-N
Target: Transcriptional regulator MvfR (SINGLE PROTEIN), Pseudomonas aeruginosa PA14
UniProt: A0A072ZLE6
Assay: Inverse agonist activity at Pseudomonas aeruginosa PqsR extracted from Escherichia coli Dh5alpha co-expressing lacZ incubated with test compound in presence of pseudomonas quinolone signal (PQS) by ONPG/heterologous reporter gene assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 392.45, ALogP 5.66, HBA 5, HBD 2, PSA 49.84, QED 0.57
Compound (SMILES): CC(C)Oc1ccc(-c2ncc(CNc3cc(Cl)nc(C(F)(F)F)c3)s2)cc1
InChIKey: BIFCHAFPURZTKX-UHFFFAOYSA-N
Target: Transcriptional regulator MvfR (SINGLE PROTEIN), Pseudomonas aeruginosa PA14
UniProt: A0A072ZLE6
Assay: Inverse agonist activity at Pseudomonas aeruginosa PqsR extracted from Escherichia coli Dh5alpha co-expressing lacZ incubated with test compound in presence of pseudomonas quinolone signal (PQS) by ONPG/heterologous reporter gene assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 427.88, ALogP 6.28, HBA 5, HBD 1, PSA 47.04, QED 0.47
Compound (SMILES): CC1CC1C(=O)Nc1ccc(C[C@H](NC(=O)c2cc(-c3cccc(Cl)c3F)[nH]n2)C(=O)Nc2ccc3[nH]c(C(=O)O)cc3c2)cc1
InChIKey: RZPWOBMHWLPKGH-QXJVASPBSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of FXIa (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 643.08, ALogP 5.62, HBA 5, HBD 6, PSA 169.07, QED 0.12
Compound (SMILES): N#Cc1cncc(COc2cc(OCc3cccc(-c4ccccc4F)c3CF)ccc2CN2CCC(C(=O)O)C2)c1
InChIKey: SBKMHXXWQRMYHV-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1 to PD-L1 protein-protein interaction by homogeneous-time resolved fluorescence assay
Measurement: IC50 = 25.2 nM (pChEMBL 7.599999904632568)
Descriptors: MW 569.61, ALogP 6.29, HBA 6, HBD 1, PSA 95.68, QED 0.23
Compound (SMILES): CN(C)c1cccc(-c2cnc3cc(NC(=O)NCC4CCOCC4)ccc3c2)c1
InChIKey: HAUDYOXNEPBADL-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of sEH in C57BL/6J mouse brain homogenate using 14, 15-EET as substrate preincubated for 10 mins followed by substrate addition by UPLC-MS/MS analysis
Measurement: IC50 = 1.99 nM (pChEMBL 8.699999809265137)
Descriptors: MW 404.51, ALogP 4.52, HBA 4, HBD 2, PSA 66.49, QED 0.66
Compound (SMILES): COc1cc(OC)cc(-c2cnc3cc(NC(=O)NCc4ccc(C#N)cc4)ccc3c2)c1
InChIKey: YRHUZSTZQDLHPZ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of sEH in C57BL/6J mouse brain homogenate using 14, 15-EET as substrate preincubated for 10 mins followed by substrate addition by UPLC-MS/MS analysis
Measurement: IC50 = 1.66 nM (pChEMBL 8.779999732971191)
Descriptors: MW 438.49, ALogP 5.11, HBA 5, HBD 2, PSA 96.27, QED 0.44
Compound (SMILES): CN(C)C[C@@H](NC(=O)N1Cc2c(NC(=O)c3ccc(C(=O)NCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)n[nH]c2C1(C)C)c1ccccc1
InChIKey: WINYZTMONKJGNR-IDCGIGBZSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/CycH/MNAT1 (unknown origin) assessed as change in TR-FRET ratio using Cdk7/9tide as substrate and ATP by in vitro Adapta Eu kinase assay
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 788.87, ALogP 2.97, HBA 10, HBD 6, PSA 218.04, QED 0.09
Compound (SMILES): O=C(O)CNc1nc(-c2cccc(O)c2)nc(N2CCOCC2)n1
InChIKey: MFILMTCFCQMVLK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K-alpha (unknown origin)
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 331.33, ALogP 0.58, HBA 8, HBD 3, PSA 120.7, QED 0.72
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CSCc2cccc(c2)CSC[C@@H](C(N)=O)NC1=O
InChIKey: ZNQGMYJLKRHAKK-VUBDRERZSA-N
Target: Kelch-like protein 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2M5
Assay: Binding affinity to KLHL20 (unknown origin) assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 650.82, ALogP -0.05, HBA 9, HBD 6, PSA 214.02, QED 0.25
Compound (SMILES): COc1cc(N2CC=C(Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCN1CC[C@@H](O)C1
InChIKey: NXNCRZFTWGFCTD-OAQYLSRUSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 extracted from HEK293 cell membrane assessed as inhibition constant by competitive binding assay
Measurement: Ki = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 450.54, ALogP 3.33, HBA 6, HBD 1, PSA 71.47, QED 0.63
Compound (SMILES): Cc1ccc(/C=C/c2nnc(-c3ccccn3)n2Cc2ccco2)cc1C(F)(F)F
InChIKey: XZAGWVSBQHTLQX-MDZDMXLPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at recombinant human kappa opioid receptor extracted from CHO cell membrane assessed as induction of [35S]GTPgammaS binding incubated for 1 hr by TopCount NXT Microplate Scintillation and Luminescence Counter analysis
Measurement: EC50 = 1167 nM (pChEMBL 5.929999828338623)
Descriptors: MW 410.4, ALogP 5.48, HBA 5, HBD 0, PSA 56.74, QED 0.44
Compound (SMILES): O=S(=O)(O)O[C@H]1[C@H](OP(O)(O)=S)[C@@H](OS(=O)(=O)O)[C@H](OP(O)(O)=S)[C@@H](OS(=O)(=O)O)[C@H]1OP(O)(O)=S
InChIKey: WCLOAHSDYNCIIG-GBKPYZKPSA-N
Target: Toxin B (SINGLE PROTEIN), Clostridioides difficile
UniProt: P18177
Assay: Binding affinity to His6 tagged Clostridioides difficile Toxin B truncated cysteine protease domain (543 to 799 residues) extracted from Escherichia coli BL21 (DE3) assessed as dissociation constant by ITC method
Measurement: Kd = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 708.49, ALogP -3.65, HBA 15, HBD 9, PSA 339.87, QED 0.07
Compound (SMILES): CC(=O)c1ccc(Oc2ccc(C(=O)O)cn2)cc1
InChIKey: GKHIQBWDOLLVGN-UHFFFAOYSA-N
Target: Alpha-amylase (SINGLE PROTEIN), Sus scrofa domesticus
UniProt: Q7M328
Assay: Inhibition of porcine pancreas alpha-amylase using starch as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by DNS reagent based colorimetric assay
Measurement: IC50 = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 257.25, ALogP 2.77, HBA 4, HBD 1, PSA 76.49, QED 0.85
Compound (SMILES): CC(=O)NCCNCc1ccc(OCc2cccc(-c3ccccc3F)c2C(F)F)cc1OCc1cncc(C#N)c1
InChIKey: DXINULPIQJHYGO-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1 to PD-L1 protein-protein interaction by homogeneous-time resolved fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 574.6, ALogP 6.08, HBA 6, HBD 2, PSA 96.27, QED 0.19
Compound (SMILES): COC(=O)Nc1ccc(C(=O)N[C@@H](Cc2ccc(NC(=O)C3CC3C)cc2)C(=O)Nc2cc(-c3cccc(Cl)c3F)[nH]n2)cc1
InChIKey: IRQYLRVSLLFDJZ-SNXFEMGASA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of FXIa (unknown origin)
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 633.08, ALogP 5.62, HBA 6, HBD 5, PSA 154.31, QED 0.15
Compound (SMILES): CN(Cc1cc(=O)[nH]c2ccc(Cl)cc12)C(=O)[C@H](Cc1ccc(NC(=O)C2CC2)cc1)NC(=O)c1ccc(C(=O)O)s1
InChIKey: CWZAEWYZIUUVGJ-QHCPKHFHSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of FXIa (unknown origin)
Measurement: IC50 = 17.7 nM (pChEMBL 7.75)
Descriptors: MW 607.09, ALogP 4.29, HBA 6, HBD 4, PSA 148.67, QED 0.21
Compound (SMILES): CC(=O)c1ccc(-c2cnc3cc(NC(=O)NCC4CCOCC4)ccc3c2)cc1
InChIKey: CWOIGDACCBEMMX-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of sEH in C57BL/6J mouse brain homogenate using 14, 15-EET as substrate preincubated for 10 mins followed by substrate addition by UPLC-MS/MS analysis
Measurement: IC50 = 3.71 nM (pChEMBL 8.430000305175781)
Descriptors: MW 403.48, ALogP 4.65, HBA 4, HBD 2, PSA 80.32, QED 0.61
Compound (SMILES): C#Cc1cc(-c2ccc3c(ccc4sc5c(c43)NC[C@@H](C)NC5=O)n2)nc(N2CCN(C)CC2)n1
InChIKey: KQFCYNIFDYXONJ-OAHLLOKOSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 (unknown origin) using ST3-Sox peptide as substrate measured for 120 mins in presence of ATP by Synergy H4 plate reader analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 483.6, ALogP 3.18, HBA 8, HBD 2, PSA 86.28, QED 0.42
Compound (SMILES): CN1C(=O)N2Cc3c(c4cc(O)ccc4n3Cc3ccc(C(=O)NO)cc3)C(c3cccs3)(C2)C1=O
InChIKey: CQQCHMBOWVFDKD-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of purified recombinant human HDAC1 assessed as inhibition constant using fluorogenic substrate ZMAL (Z-Lys(Ac)-AMC as substrate measured after 90 mins by fluorescence microplate reader
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 502.55, ALogP 3.27, HBA 7, HBD 3, PSA 115.11, QED 0.29
Compound (SMILES): C[C@@H](Oc1ccc(-c2cccc3ccccc23)cc1)C(=O)O
InChIKey: FCMNFGHUNVXXEJ-CYBMUJFWSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at N-terminal Gal4-fused human PPARgamma LBD transfected in human HepG2 cells assessed as receptor transactivation incubated for 20 hrs by luciferase based luminometric assay
Measurement: EC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 292.33, ALogP 4.36, HBA 2, HBD 1, PSA 46.53, QED 0.78
Compound (SMILES): O=C(NCC1CCOCC1)Nc1ccc2cc(-c3ccncc3)cnc2c1
InChIKey: ABDYQWUGDZSMIC-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of sEH in C57BL/6J mouse brain homogenate using 14, 15-EET as substrate preincubated for 10 mins followed by substrate addition by UPLC-MS/MS analysis
Measurement: IC50 = 10.98 nM (pChEMBL 7.960000038146973)
Descriptors: MW 362.43, ALogP 3.84, HBA 4, HBD 2, PSA 76.14, QED 0.74
Compound (SMILES): FC(Cc1nnc(-c2ccccn2)n1Cc1cccs1)c1ccccc1
InChIKey: HTEGZBSWPWBADR-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at recombinant human kappa opioid receptor extracted from CHO cell membrane assessed as induction of [35S]GTPgammaS binding incubated for 1 hr by TopCount NXT Microplate Scintillation and Luminescence Counter analysis
Measurement: EC50 = 1063 nM (pChEMBL 5.96999979019165)
Descriptors: MW 364.45, ALogP 4.7, HBA 5, HBD 0, PSA 43.6, QED 0.5
Compound (SMILES): COc1cc(N2CC=C(Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCN1CCC2(CC1)COC2
InChIKey: LBZIIXAQPUBETD-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 extracted from HEK293 cell membrane assessed as inhibition constant by competitive binding assay
Measurement: Ki = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 490.6, ALogP 4.37, HBA 6, HBD 0, PSA 60.47, QED 0.52
Compound (SMILES): Cc1nc2c([C@@H](C)c3ccc(C(C)(C)C)cc3)nn(CCF)c2c(=O)[nH]1
InChIKey: BJQIRHYYUPTLHG-LBPRGKRZSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2A (unknown origin) using 3H-cGMP as substrate
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 356.45, ALogP 3.85, HBA 4, HBD 1, PSA 63.57, QED 0.77
Compound (SMILES): C[C@H]1CN2CC[C@@H]1n1c(nc3cc(Cl)ccc31)O[C@H]1C[C@@H](C(=O)O)N(C1)c1nc(nc3c1oc1ccccc13)C(F)(F)OCCCCC2=O
InChIKey: OKJAHVJQYYCGFA-PMYHVQSLSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of N-terminal 6His-SUMO tagged human cGAS (1 to 522 residues) extracted from Escherichia coli BL21(DE3)pLysS cells using GTP/ATP as substrate by measuring cGAMP production incubated for 90 mins in presence of 45 base pair DNA by mass spectrometric analysis
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 695.12, ALogP 6.15, HBA 10, HBD 1, PSA 136.05, QED 0.22
Compound (SMILES): CCOC(=O)c1cnc(NC2CCN(Cc3ccc(S(=O)(=O)NC)cc3)CC2)nc1Oc1c(C)cc(-c2ccc(C#N)cc2)cc1C
InChIKey: IJLKBCBWEZTLBQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild-type HIV-1 reverse transcriptase incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 744 nM (pChEMBL 6.130000114440918)
Descriptors: MW 654.79, ALogP 5.59, HBA 10, HBD 2, PSA 146.54, QED 0.2
Compound (SMILES): CCCS(=O)(=O)Nc1nc2ccc(-c3ccc(OCC)cc3F)cc2cc1C
InChIKey: IPFZWBLIGZZRLS-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09601
Assay: Binding affinity to avi-tagged HO-1 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 3790 nM (pChEMBL 5.420000076293945)
Descriptors: MW 402.49, ALogP 4.9, HBA 4, HBD 1, PSA 68.29, QED 0.61
Compound (SMILES): COc1cc(OC)cc(-c2cnc3cc(NC(=O)NCC4CCOCC4)ccc3c2)c1
InChIKey: NLSBEVMESJKMHW-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of sEH in C57BL/6J mouse brain homogenate using 14, 15-EET as substrate preincubated for 10 mins followed by substrate addition by UPLC-MS/MS analysis
Measurement: IC50 = 2.11 nM (pChEMBL 8.680000305175781)
Descriptors: MW 421.5, ALogP 4.47, HBA 5, HBD 2, PSA 81.71, QED 0.61
Compound (SMILES): COc1cc(N2CC=C(Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCN1CCOCC1
InChIKey: LVEGBTKARZBXNO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 extracted from HEK293 cell membrane assessed as inhibition constant by competitive binding assay
Measurement: Ki = 1.34 nM (pChEMBL 8.869999885559082)
Descriptors: MW 450.54, ALogP 3.59, HBA 6, HBD 0, PSA 60.47, QED 0.58
Compound (SMILES): O=C1c2c(O)c(=O)ccn2N(C2c3ccccc3C=Cc3ccccc32)C[C@H]2CCCN12
InChIKey: ZMNYICBQPXLEBI-LJQANCHMSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of Influenza A virus N-terminal Polymerase acidic protein endonuclease activity in HEK293T cells transfected with IAV RNA polymerase complex and firefly/renilla luciferase reporter by fluorescence based Dual-Glo luciferase assay
Measurement: IC50 = 437 nM (pChEMBL 6.360000133514404)
Descriptors: MW 425.49, ALogP 3.38, HBA 5, HBD 1, PSA 65.78, QED 0.65
Compound (SMILES): CSc1nc2cc(Cl)ccc2n1C(=O)c1ccc(C)cc1
InChIKey: IIDXKKYXSYZYTM-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLpro using Dabcyl-KTSAVLQSGFRKM-Glu(Edans) as substrate preincubated for 1 hrs in presence of 2 mM GSH followed by substrate addition and measured after 30 mins by FRET assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 316.81, ALogP 4.41, HBA 4, HBD 0, PSA 34.89, QED 0.66
Compound (SMILES): C=Cc1cc(-c2ccc3c(ccc4sc5c(c43)NC[C@@H](C)NC5=O)n2)nc(COC)n1
InChIKey: DKNMNBDBXUQROL-GFCCVEGCSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 (unknown origin) using ST3-Sox peptide as substrate measured for 120 mins in presence of ATP by Synergy H4 plate reader analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 431.52, ALogP 4.24, HBA 7, HBD 2, PSA 89.03, QED 0.5
Compound (SMILES): O=C(O)c1ccc(-c2ccccc2S(=O)(=O)N2CCN(S(=O)(=O)c3cccc4cccnc34)CC2)cc1
InChIKey: XWRSUZBEMADSCQ-UHFFFAOYSA-N
Target: Fatty acid-binding protein, liver (SINGLE PROTEIN), Homo sapiens
UniProt: P07148
Assay: Inhibition of human FABP1 incubated for 3 mins by fluorescence based analysis
Measurement: IC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 537.62, ALogP 3.3, HBA 6, HBD 1, PSA 124.95, QED 0.4
Compound (SMILES): O=C(Nc1cccc(CCc2nc3ccccc3n2-c2ccccc2)c1)c1cnccn1
InChIKey: PZGWKXHWYPZALZ-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09601
Assay: Binding affinity to avi-tagged HO-1 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 794 nM (pChEMBL 6.099999904632568)
Descriptors: MW 419.49, ALogP 4.85, HBA 5, HBD 1, PSA 72.7, QED 0.43
Compound (SMILES): CC1(C)CC[C@]23CC[C@]4(C)[C@H](CC[C@@H]5[C@@]6(C)O[C@H](CC#N)C(C)(C)[C@@H]6CC[C@]54C)[C@H]2[C@H]1OC3
InChIKey: ZPAVTPOLZIPSTB-JZQFUKRDSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of Tdp1 (unknown origin) using 5'-[FAM]AACGTCAGGGTCTTCC[BHQ1]-3' as substrate measured every 55 sec by fluorescence based analysis
Measurement: IC50 = 3590 nM (pChEMBL 5.449999809265137)
Descriptors: MW 453.71, ALogP 7.15, HBA 3, HBD 0, PSA 42.25, QED 0.42
Compound (SMILES): COc1cc(C(=O)O)cc2c1nc(Cc1cc(F)c(-c3cccc(OCc4ccc(-n5cncn5)cc4)n3)cc1F)n2C[C@@H]1CCO1
InChIKey: JIHWFZVVQOUHJO-DEOSSOPVSA-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 increase in intracellular cAMP level incubated for 30 mins by HTRF assay
Measurement: EC50 = 0.402 nM (pChEMBL 9.399999618530273)
Descriptors: MW 638.63, ALogP 5.62, HBA 10, HBD 1, PSA 126.41, QED 0.19
Compound (SMILES): COc1ccc(/C=C/N2C(=O)N[C@@H](CCCNC(=N)N)C2=O)cc1
InChIKey: XSLHDZQOMOVLGM-FROQITRMSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of CXCR4 receptor (unknown origin)
Measurement: IC50 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 331.38, ALogP 0.85, HBA 4, HBD 4, PSA 120.54, QED 0.26