lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CC(=O)N(Cc1ccc(Cl)cc1)c1ccc(O[C@@H]2CC[C@@H](N)C2)cc1
InChIKey: RCIGCKKIWRZXFW-YLJYHZDGSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of N-terminal His6-tagged recombinant Bfl-1 (1 to 151 residues)(unknown origin) extracted from Escherichia coli BL21-Gold (DE3) using HyLite Fluor 647-labeled Bim peptide as substrate incubated for 120 mins by TR-FRET assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 370.88, ALogP 4.32, HBA 3, HBD 1, PSA 55.56, QED 0.77
Compound (SMILES): CCCNNC(=O)/C=C/c1ccc(CN(CCc2c(C)[nH]c3ccccc23)C(=O)c2cc3ccccc3s2)cc1
InChIKey: HNHCVUGOAWWBQB-WUKNDPDISA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 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 = 3151 nM (pChEMBL 5.5)
Descriptors: MW 550.73, ALogP 6.62, HBA 4, HBD 3, PSA 77.23, QED 0.1
Compound (SMILES): C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4cnn(-c5ccnc(F)c5)c4=O)CC[C@@H]32)C1
InChIKey: HYAAEIIDYACZLB-CCZABAJOSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-4/beta3/delta (PROTEIN COMPLEX), Homo sapiens
UniProt: O14764
Assay: Positive allosteric modulation of extrasynaptic alpha4beta3delta GABA-A receptor (unknown origin) transfected in CHO cells assessed as potentiation of GABA-induced peak current amplitude at -80 mV holding potential preincubated for 30 secs followed by GABA stimulation for 2 secs by manual patch assay
Measurement: EC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 496.63, ALogP 4.16, HBA 7, HBD 1, PSA 90.01, QED 0.64
Compound (SMILES): Cc1ccc(C(=O)n2c(C)nc3cc4c(cc32)OCCO4)cc1
InChIKey: XEBVSPBIKOLYKS-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 = 7413.1 nM (pChEMBL 5.130000114440918)
Descriptors: MW 308.34, ALogP 3.11, HBA 5, HBD 0, PSA 53.35, QED 0.69
Compound (SMILES): CSc1nc2ccccc2n1C(=O)c1cccc(C)c1
InChIKey: OVPDHWVSQJDECJ-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 = 2089.3 nM (pChEMBL 5.679999828338623)
Descriptors: MW 282.37, ALogP 3.76, HBA 4, HBD 0, PSA 34.89, QED 0.67
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1ccc(-c2ccc(O)cc2)s1
InChIKey: BNRRLEIKSJOSQJ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ERR-alpha (unknown origin) expressed in HEK293 cells co-transfected with luciferase reporter plasmid incubated for 24 hrs by one-glo luciferase reporter assay
Measurement: EC50 = 498 nM (pChEMBL 6.300000190734863)
Descriptors: MW 329.81, ALogP 5.03, HBA 3, HBD 2, PSA 49.33, QED 0.71
Compound (SMILES): CN(C)c1ccc(-c2ccc(CC(=O)O)cc2)c2ccccc12
InChIKey: SAFCBKRPHHBNBM-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Agonist activity at human RXR beta transfected in HEK293T cells assessed as transfection efficiency incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 305.38, ALogP 4.2, HBA 2, HBD 1, PSA 40.54, QED 0.79
Compound (SMILES): CCOC(=O)c1c(Br)c2c(n1Cc1cccc(C)c1)-c1[nH]c(=O)c(S(=O)(=O)c3ccccc3)cc1CC2
InChIKey: VEYBRQDBIZZUHL-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at CFTR F508del mutant (unknown origin) expressed in human CFBE41o- cells co-expressing halide-sensitive yellow fluorescent protein assessed as increase in iodide influx preincubated with compound for 24 hrs in presence of VX-809 followed by compound washout and measured after 30 mins of stimulation with forskolin/genistein by fluorescence microplate reader
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 581.49, ALogP 5.07, HBA 6, HBD 1, PSA 98.23, QED 0.32
Compound (SMILES): CC(=O)NCCNCc1cccc(-c2nc3ccc(-c4ccccc4)cc3o2)c1
InChIKey: RUXHGBQAUBFQHK-UHFFFAOYSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Binding affinity to human VISTA assessed as dissociation constant by SPR binding assay
Measurement: Kd = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 385.47, ALogP 4.39, HBA 4, HBD 2, PSA 67.16, QED 0.46
Compound (SMILES): CC(=O)c1cc(-c2ccc(CC(=O)O)cc2)cc(C(F)(F)F)c1
InChIKey: QAVVAUOBRVKZHY-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Agonist activity at human RXR gamma transfected in HEK293T cells assessed as transfection efficiency incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 322.28, ALogP 4.2, HBA 2, HBD 1, PSA 54.37, QED 0.86
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](CCCCNC(N)N)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: QDTBNMBZXZYNQR-NPWJKDSHSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of 125I-CXCL12 from CXCR4 in human CCRF-CEM cells measured after 1 hr by competitive binding assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 1018.2
Compound (SMILES): COc1cc(N2CC=C(Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCN1CC(OC)C1
InChIKey: VEQHVRMDPRCUAI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]MCH from rat MCHR1 extracted from HEK293 cell membrane assessed as inhibition constant by competitive binding assay
Measurement: Ki = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 450.54, ALogP 3.59, HBA 6, HBD 0, PSA 60.47, QED 0.55
Compound (SMILES): CN1C(=O)N2Cc3c(c4ccccc4n3Cc3ccc(C(=O)NO)cc3)[C@@](c3ccccc3)(C2)C1=O
InChIKey: IRKQLOCVTRWOQK-NDEPHWFRSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of purified recombinant human HDAC2 assessed as inhibition constant using residues 379-382 (RHKK(Ac)AMC) fluorogenic substrate p53 fluorogenic peptide as substrate measured after 90 mins by fluorescence assay
Measurement: Ki = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 480.52, ALogP 3.5, HBA 5, HBD 2, PSA 94.88, QED 0.35
Compound (SMILES): Cc1c(OCCCN2CC(O)C2)cccc1-c1ccc2nc(-c3cccc(CNCCO)c3)oc2c1
InChIKey: XGAODSQDVCHKIN-UHFFFAOYSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Binding affinity to human VISTA assessed as dissociation constant by SPR binding assay
Measurement: Kd = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 487.6, ALogP 4, HBA 7, HBD 3, PSA 90.99, QED 0.28
Compound (SMILES): C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4cnn(-c5ccccc5)c4=O)CC[C@@H]32)C1
InChIKey: GRGJROSLGWEKAD-VMGXIZMZSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-4/beta3/delta (PROTEIN COMPLEX), Homo sapiens
UniProt: O14764
Assay: Positive allosteric modulation of extrasynaptic alpha4beta3delta GABA-A receptor (unknown origin) transfected in CHO cells assessed as potentiation of GABA-induced peak current amplitude at -80 mV holding potential preincubated for 30 secs followed by GABA stimulation for 2 secs by manual patch assay
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 477.65, ALogP 4.62, HBA 6, HBD 1, PSA 77.12, QED 0.7
Compound (SMILES): COc1cc(O)c(-c2cc(-c3ccc(O)cc3)nc(N3CCNCC3)n2)cc1CC=C(C)C
InChIKey: IWVDDNCSSVGRAH-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant human IDH1 R132H mutant extracted from Escherichia coli BL21 (DE3) cells using alpha-ketoglutarate as substrate incubated for 60 mins in presence of NADPH by absorbance based assay
Measurement: IC50 = 124.4 nM (pChEMBL 6.909999847412109)
Descriptors: MW 446.55, ALogP 4.15, HBA 7, HBD 3, PSA 90.74, QED 0.49
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@]1(C)CCCCCC/C=C\CCC[C@@](C)(C(=O)NCOCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N2CC(O)CC2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC(CCC(C)C)C(=O)N2CCC[C@H]2C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC1=O)[C@@H](C)O
InChIKey: GQZQBHCXCMFVMI-TWLIWWBMSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Binding affinity to MDMX (unknown origin) (24 to 108 residues) assessed as inhibition constant by fluorescence polarization assay
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 2248.69
Compound (SMILES): Cc1ncccc1-c1ccc2c(c1)CCC1=C3C[C@H](O)C[C@]3(C)CC[C@]12Cc1ccccc1
InChIKey: XJDULFYOLTZQHD-LGXAAPQCSA-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 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 435.61, ALogP 6.74, HBA 2, HBD 1, PSA 33.12, QED 0.46
Compound (SMILES): O=C(O)Cc1ccc(-c2cc(F)cc(C(F)(F)F)c2)cc1
InChIKey: VFWVBJRVWMXZHO-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Agonist activity at human RXR gamma transfected in HEK293T cells assessed as transfection efficiency incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 298.24, ALogP 4.14, HBA 1, HBD 1, PSA 37.3, QED 0.86
Compound (SMILES): CCCNNC(=O)c1ccc(CN(CCC)CCC2c3ccccc3NC2C)cc1
InChIKey: NESVPAJHEDLVDV-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 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 = 708.1 nM (pChEMBL 6.150000095367432)
Descriptors: MW 408.59, ALogP 4.53, HBA 4, HBD 3, PSA 56.4, QED 0.38
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-ITGDANNXSA-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 in presence of 10 mM Ca2+ by ITC method
Measurement: Kd = 2660 nM (pChEMBL 5.579999923706055)
Descriptors: MW 708.49, ALogP -3.65, HBA 15, HBD 9, PSA 339.87, QED 0.07
Compound (SMILES): CCOc1ccc(-c2ccc(CC(=O)O)cc2)cc1C(F)(F)F
InChIKey: HMWMMKXREPMCGY-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Agonist activity at human RXR gamma transfected in HEK293T cells assessed as transfection efficiency incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 324.3, ALogP 4.4, HBA 2, HBD 1, PSA 46.53, QED 0.89
Compound (SMILES): C#CCN1CCN(CCCOc2ccc3c(ccn3S(=O)(=O)c3ccc(C(=O)NO)cc3)c2)CC1
InChIKey: GLTMLUZWBIWFLU-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 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 496.59, ALogP 2.02, HBA 8, HBD 2, PSA 104.11, QED 0.2
Compound (SMILES): COc1cc(N2CC=C(Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCN1CCC[C@H]1CO
InChIKey: OFLSNCZGSYCOOF-QFIPXVFZSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]MCH from rat MCHR1 extracted from HEK293 cell membrane assessed as inhibition constant by competitive binding assay
Measurement: Ki = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 464.56, ALogP 3.72, HBA 6, HBD 1, PSA 71.47, QED 0.58
Compound (SMILES): CSc1nc2ccccc2n1C(=O)c1ccc(C)cc1
InChIKey: JFRAKXWYJYLJOU-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 = 389.05 nM (pChEMBL 6.409999847412109)
Descriptors: MW 282.37, ALogP 3.76, HBA 4, HBD 0, PSA 34.89, QED 0.67
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C
InChIKey: UAYVWEHHNYALGR-MBYUFZISSA-N
Target: Kelch-like protein 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53G59
Assay: Binding affinity to KLHL12 (unknown origin) assessed as inhibition constant
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 1233.39
Compound (SMILES): NC(=O)c1cc2ncnc(N3[C@@H]4CC[C@H]3CN(C(=O)Nc3ccc(C(F)(F)F)cc3)C4)c2s1
InChIKey: AZWUHEDTRIRBNH-OKILXGFUSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of N-terminal recombinant his-tagged human SIRT1 expressed in Escherichia coli using Fluor de lys as substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 476.48, ALogP 3.69, HBA 6, HBD 2, PSA 104.45, QED 0.6
Compound (SMILES): COc1ccc(NC(=O)COc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2)cc1OC
InChIKey: KMEHSINIYSBYFT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to GST tagged PPARgamma LBD (unknown origin) preincubated in shaker for 30 sec followed by incubation for additional 4 hrs at room temperature by LanthaScreen TR-FRET competitive binding assay
Measurement: Ki = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 447.44, ALogP 4.2, HBA 7, HBD 2, PSA 107.23, QED 0.44
Compound (SMILES): Brc1ccc2nc3c(n2c1)C1(CCCCC1)Nc1ccccc1-3
InChIKey: KAZDWCKTIMBQES-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine as substrate by Ellman's method
Measurement: IC50 = 19640 nM (pChEMBL 4.710000038146973)
Descriptors: MW 368.28, ALogP 5.35, HBA 3, HBD 1, PSA 29.33, QED 0.58
Compound (SMILES): Brc1cccc(CCc2nnc(-c3ccccn3)n2Cc2cccs2)c1
InChIKey: IHEYLUJNAVSDBW-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor tranfected in U2OS cells co-transfected with arrestin2-EFC assessed as induction of beta arrestin2 recruitment incubated for 90 mins by Synergy HT luminometer
Measurement: EC50 = 5608 nM (pChEMBL 5.25)
Descriptors: MW 425.36, ALogP 5, HBA 5, HBD 0, PSA 43.6, QED 0.44
Compound (SMILES): COc1ccc(C(=O)n2c(SC)nc3ccccc32)cc1
InChIKey: YYQVYWXHYOLMBT-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 = 3019.95 nM (pChEMBL 5.519999980926514)
Descriptors: MW 298.37, ALogP 3.46, HBA 5, HBD 0, PSA 44.12, QED 0.69
Compound (SMILES): C[C@@H]1CN2CC[C@H]1n1c(nc3ccccc31)O[C@H]1C[C@@H](C(=O)O)N(C1)c1nc(nc3c1oc1ccccc13)CCCCCOC2=O
InChIKey: VQRWOAKIGDWWNQ-FAWCNTJRSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of cGAS in human THP-1 cells expressed in baculovirus infected insect cells incubated for 18 hrs by Lucia luciferase reporter assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 624.7, ALogP 5.58, HBA 10, HBD 1, PSA 136.05, QED 0.25
Compound (SMILES): O=C(O)Cc1ccc(-c2ccc(C(F)(F)F)c(C(F)(F)F)c2)cc1
InChIKey: ITIDBHVMJFRKLK-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Agonist activity at human RXR gamma transfected in HEK293T cells assessed as transfection efficiency incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 348.24, ALogP 5.02, HBA 1, HBD 1, PSA 37.3, QED 0.79
Compound (SMILES): c1ccc(-c2nnc(CCc3ccc4ccccc4c3)n2Cc2cccs2)nc1
InChIKey: NOWJITFCPVCQIZ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor tranfected in U2OS cells co-transfected with arrestin2-EFC assessed as induction of beta arrestin2 recruitment incubated for 90 mins by Synergy HT luminometer
Measurement: EC50 = 896 nM (pChEMBL 6.050000190734863)
Descriptors: MW 396.52, ALogP 5.39, HBA 5, HBD 0, PSA 43.6, QED 0.39
Compound (SMILES): C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4cnn(C5CCCC5)c4=O)CC[C@@H]32)C1
InChIKey: DSVUMRCKLPFNHX-MOYGJMECSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-4/beta3/delta (PROTEIN COMPLEX), Homo sapiens
UniProt: O14764
Assay: Positive allosteric modulation of extrasynaptic alpha4beta3delta GABA-A receptor (unknown origin) transfected in CHO cells assessed as potentiation of GABA-induced peak current amplitude at -80 mV holding potential preincubated for 30 secs followed by GABA stimulation for 2 secs by manual patch assay
Measurement: EC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 469.67, ALogP 4.75, HBA 6, HBD 1, PSA 77.12, QED 0.69
Compound (SMILES): Cc1ccc(/C=C/c2nnc(-c3nccn3C)n2Cc2nccs2)cc1C(F)(F)F
InChIKey: GAOZKYKOTAVIDC-AATRIKPKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor tranfected in U2OS cells co-transfected with arrestin2-EFC assessed as induction of beta arrestin2 recruitment incubated for 90 mins by Synergy HT luminometer
Measurement: EC50 = 2188 nM (pChEMBL 5.659999847412109)
Descriptors: MW 430.46, ALogP 4.68, HBA 7, HBD 0, PSA 61.42, QED 0.46
Compound (SMILES): O=C(NO)c1ccc(S(=O)(=O)n2ccc3cc(OCCCN4CCCCC4)ccc32)cc1
InChIKey: WKXOTOAMDAIXAM-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 457.55, ALogP 3.25, HBA 7, HBD 2, PSA 100.87, QED 0.31
Compound (SMILES): COc1cc(N2CC=C(Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCN1CC[C@H](F)C1
InChIKey: MHMJMMVEKXJVCO-FQEVSTJZSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]MCH from rat MCHR1 extracted from HEK293 cell membrane assessed as inhibition constant by competitive binding assay
Measurement: Ki = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 452.53, ALogP 4.3, HBA 5, HBD 0, PSA 51.24, QED 0.57
Compound (SMILES): CSc1nc2cc3c(cc2n1C(=O)c1ccc(C)c(F)c1)OCO3
InChIKey: WEWBRJVAHYBDGD-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 = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 344.37, ALogP 3.62, HBA 6, HBD 0, PSA 53.35, QED 0.66
Compound (SMILES): CCCNNC(=O)/C=C/c1ccc(CN(CCC)C(=O)c2cc3ccccc3s2)cc1
InChIKey: GOZTVWNPSBEHIJ-BUHFOSPRSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 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 = 775 nM (pChEMBL 6.110000133514404)
Descriptors: MW 435.59, ALogP 5, HBA 4, HBD 2, PSA 61.44, QED 0.27
Compound (SMILES): CCCNNC(=O)/C=C/c1ccc(CN(CCc2c(C)[nH]c3ccccc23)Cc2ccc3ccccc3c2)cc1
InChIKey: ZWQQEZCZBNYQDM-HTXNQAPBSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 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 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 530.72, ALogP 6.92, HBA 3, HBD 3, PSA 60.16, QED 0.09
Compound (SMILES): COc1cc(N2CC=C(Oc3ccc(-c4ccccc4)cc3)C2=O)ccc1OCCN1CC(O)C1
InChIKey: APGWGVCWLYVCSY-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]MCH from rat MCHR1 extracted from HEK293 cell membrane assessed as inhibition constant by competitive binding assay
Measurement: Ki = 1.29 nM (pChEMBL 8.890000343322754)
Descriptors: MW 472.54, ALogP 3.73, HBA 6, HBD 1, PSA 71.47, QED 0.51
Compound (SMILES): C[C@H]1CN2CC[C@@H]1n1c(nc3cc(Cl)ccc31)O[C@H]1C[C@@H](C(=O)O)N(C1)c1nc(nc3c1oc1cc(Cl)ccc13)CCOCCCC2=O
InChIKey: NLXCKGVUCDJWGF-KEBMUCTBSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of cGAS in human THP-1 cells expressed in baculovirus infected insect cells incubated for 18 hrs by Lucia luciferase reporter assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 693.59, ALogP 5.91, HBA 10, HBD 1, PSA 136.05, QED 0.23
Compound (SMILES): CC(C)(C)n1ncn(CC(=O)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@](C)(O)CC[C@@H]5[C@H]4CC[C@]23C)c1=O
InChIKey: ZSSWLKQHFGPQFR-GDKCFQAPSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-4/beta3/delta (PROTEIN COMPLEX), Homo sapiens
UniProt: O14764
Assay: Positive allosteric modulation of extrasynaptic alpha4beta3delta GABA-A receptor (unknown origin) transfected in CHO cells assessed as potentiation of GABA-induced peak current amplitude at -80 mV holding potential preincubated for 30 secs followed by GABA stimulation for 2 secs by manual patch assay
Measurement: EC50 = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 457.66, ALogP 4.39, HBA 6, HBD 1, PSA 77.12, QED 0.73
Compound (SMILES): O=C(O)Cc1ccc(-c2ccc3c(cnn3C3CCCCO3)c2)cc1
InChIKey: DKXANRAASKYBGL-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Agonist activity at human RXR gamma transfected in HEK293T cells assessed as transfection efficiency incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 336.39, ALogP 4.03, HBA 4, HBD 1, PSA 64.35, QED 0.78
Compound (SMILES): Cc1ccc(CCc2nnc(-c3ccccn3)n2Cc2cccs2)cc1C(F)(F)F
InChIKey: FINARNWWBUJRHQ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor tranfected in U2OS cells co-transfected with arrestin2-EFC assessed as induction of beta arrestin2 recruitment incubated for 90 mins by Synergy HT luminometer
Measurement: EC50 = 594 nM (pChEMBL 6.230000019073486)
Descriptors: MW 428.48, ALogP 5.56, HBA 5, HBD 0, PSA 43.6, QED 0.4
Compound (SMILES): C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4cnn(-c5cc(F)ccc5F)c4=O)CC[C@@H]32)C1
InChIKey: WHLWTGCGESROOX-GGSCRIAFSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-4/beta3/delta (PROTEIN COMPLEX), Homo sapiens
UniProt: O14764
Assay: Positive allosteric modulation of extrasynaptic alpha4beta3delta GABA-A receptor (unknown origin) transfected in CHO cells assessed as potentiation of GABA-induced peak current amplitude at -80 mV holding potential preincubated for 30 secs followed by GABA stimulation for 2 secs by manual patch assay
Measurement: EC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 513.63, ALogP 4.9, HBA 6, HBD 1, PSA 77.12, QED 0.63
Compound (SMILES): C[C@H]1CN2CC[C@H]1n1c(nc3ccccc31)O[C@H]1C[C@@H](C(=O)O)N(C1)c1nc(nc3c1oc1ccccc13)C(F)(F)COCCCCC2=O
InChIKey: XSSFUESIVBIHPL-ROBHXDBVSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of cGAS in human THP-1 cells expressed in baculovirus infected insect cells incubated for 18 hrs by Lucia luciferase reporter assay
Measurement: IC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 674.71, ALogP 5.54, HBA 10, HBD 1, PSA 136.05, QED 0.24
Compound (SMILES): Cc1c(OCCCN2CCCCC2)cccc1-c1ccc2nc(-c3cccc(CNCCO)c3)oc2c1
InChIKey: LCUVPWSBYWHWBA-UHFFFAOYSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Binding affinity to human VISTA assessed as dissociation constant by SPR binding assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 499.66, ALogP 5.81, HBA 6, HBD 2, PSA 70.76, QED 0.25
Compound (SMILES): CCc1c(C#N)c(S[C@@H](C(N)=O)c2ccccc2)nc(N2CCC(CNCc3ccc(/C=C/C(=O)NO)cc3)CC2)c1C#N
InChIKey: ODDZJSGIPIWFAU-SHPZBJSMSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Leu-Gly-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 609.76, ALogP 4.23, HBA 9, HBD 4, PSA 168.16, QED 0.1
Compound (SMILES): O=S(=O)(c1ccccc1-c1cccc(O)c1)N1CCN(S(=O)(=O)c2cccc3cccnc23)CC1
InChIKey: AJCDECNJAGAUQS-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Inhibition of FABP4 (unknown origin) incubated for 3 mins by fluorescence based analysis
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 509.61, ALogP 3.3, HBA 6, HBD 1, PSA 107.88, QED 0.44
Compound (SMILES): CS(=O)(=O)Nc1ccccc1-c1ccc(N2CCC[C@@H](NC(=O)Nc3ccc(C(F)(F)F)cc3)C2=O)cc1
InChIKey: HIRCZQRIKKQTKV-HSZRJFAPSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: cAMP Assay: FPR2 and FPR1 Cyclic Adenosine Monophosphate (cAMP) Assays. A mixture of forskolin (5 μM final for FPR2 or 10 μM final for FPR1) and IBMX (200 μM final) were added to 384-well Proxiplates (Perkin-Elmer) pre-dotted with test compounds in DMSO (1% final) at final concentrations in the range of 0.020 nM to 100 μM. Chinese Hamster Ovary cells (CHO) overexpressing human FPR1 or human FPR2 receptors were cultured in F-12 (Ham's) medium supplemented with 10% qualified FBS, 250 μg/ml zeocin and 300 μg/ml hygromycin (Life Technologies). Reactions were initiated by adding 2,000 human FPR2 cells per well or 4,000 human FPR1 cells per well in Dulbecco's PBS (with calcium and magnesium) (Life Technologies) supplemented with 0.1% BSA (Perkin-Elmer). The reaction mixtures were incubated for 30 min at room temperature. The level of intracellular cAMP was determined using the HTRF HiRange cAMP assay reagent kit (Cisbio) according to manufacturer's instruction. Solutions of cryptate conjugated anti-cAMP and d2 flurorophore-labelled cAMP were made in a supplied lysis buffer separately. Upon completion of the reaction, the cells were lysed with equal volume of the d2-cAMP solution and anti-cAMP solution. After a 1-h room temperature incubation, time-resolved fluorescence intensity was measured using the Envision (Perkin-Elmer) at 400 nm excitation and dual emission at 590 nm and 665 nm.
Measurement: EC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 546.57, ALogP 5.06, HBA 4, HBD 3, PSA 107.61, QED 0.4
Compound (SMILES): Cc1ccccc1-c1cccc(-c2ccc3nc(-c4cccc(CNCCO)c4)oc3c2)c1C
InChIKey: IXBSMFOOQWYMIF-UHFFFAOYSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Binding affinity to human VISTA assessed as dissociation constant by SPR binding assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 448.57, ALogP 6.53, HBA 4, HBD 2, PSA 58.29, QED 0.28
Compound (SMILES): COc1cc(-c2ccc(CC(=O)O)cc2)cc(C(F)(F)F)c1
InChIKey: QZULKZINCHHUSH-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Agonist activity at human RXR gamma transfected in HEK293T cells assessed as transfection efficiency incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 310.27, ALogP 4.01, HBA 2, HBD 1, PSA 46.53, QED 0.93
Compound (SMILES): CC(c1cccc2ccccc12)n1cnc2c(=O)[nH]c(Cc3ccccc3)nc21
InChIKey: CJQKPYUNZSUCKT-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Affinity Biochemical interaction: (Inhibition of radiolabelled [3H]cGMP/cAMP cleavage) EUB0002591a PDE2A
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 380.45, ALogP 4.47, HBA 4, HBD 1, PSA 63.57, QED 0.5
Compound (SMILES): CCc1c(C#N)c(SC(C(N)=O)c2ccccc2)nc(N(C)C2CCN(c3ncc(C(=O)NO)cn3)CC2)c1C#N
InChIKey: JDJMCAZGQWXLAG-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 17.39 nM (pChEMBL 7.760000228881836)
Descriptors: MW 571.67, ALogP 2.72, HBA 11, HBD 3, PSA 185.15, QED 0.19
Compound (SMILES): N=C(NCCCCC(N)C(N)=O)NCCCSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: JVFJJATVTNKODK-CEABMZDFSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1 (unknown origin) using Histone H4 as substrate incubated for 1 hr by fluorescence based analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 510.63, ALogP -1.75, HBA 12, HBD 8, PSA 236.33, QED 0.09
Compound (SMILES): CS(=N)(=O)c1ccccc1-c1ccc(N2CCC[C@@H](NC(=O)Nc3ccc(C(F)(F)F)cc3)C2=O)cc1
InChIKey: MTMURRFBTWNZHJ-SHGGLHHZSA-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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 530.57, ALogP 5.72, HBA 4, HBD 3, PSA 102.36, QED 0.39
Compound (SMILES): C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4ccn(-c5cccc(F)c5)c4=O)CC[C@@H]32)C1
InChIKey: MKFPPLFZEDINOE-WZGZVYKRSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-4/beta3/delta (PROTEIN COMPLEX), Homo sapiens
UniProt: O14764
Assay: Positive allosteric modulation of extrasynaptic alpha4beta3delta GABA-A receptor (unknown origin) transfected in CHO cells assessed as potentiation of GABA-induced peak current amplitude at -80 mV holding potential preincubated for 30 secs followed by GABA stimulation for 2 secs by manual patch assay
Measurement: EC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 494.65, ALogP 5.37, HBA 5, HBD 1, PSA 64.23, QED 0.62
Compound (SMILES): CCCNNC(=O)/C=C/c1ccc(CN(CCc2c(C)[nH]c3ccccc23)Cc2ccc(F)cc2)cc1
InChIKey: IBJAZZKAFRWATF-SAPNQHFASA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 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 = 5508 nM (pChEMBL 5.260000228881836)
Descriptors: MW 498.65, ALogP 5.9, HBA 3, HBD 3, PSA 60.16, QED 0.13
Compound (SMILES): CSc1nc2ccc(F)cc2n1C(=O)c1ccc(C)cc1
InChIKey: ANXNWCHQIDQHQX-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 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 300.36, ALogP 3.89, HBA 4, HBD 0, PSA 34.89, QED 0.67
Compound (SMILES): O=C(O)CNc1nc(NCC(=O)O)nc(NNC(=O)c2ccc(Nc3nc(Nc4ccc(C(=O)NNc5nc(NCC(=O)O)nc(NCC(=O)O)n5)cc4)nc(Nc4ccc(C(=O)NNc5nc(NCC(=O)O)nc(NCC(=O)O)n5)cc4)n3)cc2)n1
InChIKey: WXMUXNHNFVCNMU-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP-7 (unknown origin)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 1204.03
Compound (SMILES): CN(C)CC1CC(N(Cc2ccccc2)S(=O)(=O)c2cccc(Cl)c2)CCC1(O)c1cccc(O)c1.Cl
InChIKey: VIKUZDXSCIBYEO-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H] U69593 from human kappa-opioid receptor extracted from CHO cell membrane assessed as inhibition constant by liquid scintillation counting analysis
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 529.1, ALogP 4.85, HBA 5, HBD 2, PSA 81.08, QED 0.44
Compound (SMILES): C=CC(=O)N(Cc1ccc(Cl)c(C#N)c1)c1ccc(O[C@@H]2CC[C@@H](N)C2)cc1
InChIKey: DVAMTFVOOFYMOP-YLJYHZDGSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of Bfl-1 in human SU-DHL-1 cells assessed as caspase-3/7 activation measured after 6 hrs by UPLC-MRM MS analysis
Measurement: EC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 395.89, ALogP 4.19, HBA 4, HBD 1, PSA 79.35, QED 0.74
Compound (SMILES): CSc1nc2cc3c(cc2n1C(=O)c1ccc(C)c(F)c1)OCCO3
InChIKey: HQQLSHZAJHGNRF-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 = 269.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 358.39, ALogP 3.67, HBA 6, HBD 0, PSA 53.35, QED 0.65
Compound (SMILES): C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4cnn(-c5cccc(F)c5)c4=O)CC[C@@H]32)C1
InChIKey: VHOGFMRQAMDUFQ-BYRLDAIPSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-4/beta3/delta (PROTEIN COMPLEX), Homo sapiens
UniProt: O14764
Assay: Positive allosteric modulation of extrasynaptic alpha4beta3delta GABA-A receptor (unknown origin) transfected in CHO cells assessed as potentiation of GABA-induced peak current amplitude at -80 mV holding potential preincubated for 30 secs followed by GABA stimulation for 2 secs by manual patch assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 495.64, ALogP 4.76, HBA 6, HBD 1, PSA 77.12, QED 0.66
Compound (SMILES): N=C(NCCCSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)Nc1cccc(Br)c1
InChIKey: XQWOWQLEZNBVFC-NVQRDWNXSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of human PRMT1 using H4-21peptide as substrate by fluorescence based analysis
Measurement: IC50 = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 537.44, ALogP 1.55, HBA 10, HBD 6, PSA 167.22, QED 0.14
Compound (SMILES): CCCNNC(=O)/C=C/c1ccc(CN(CCc2c(C)[nH]c3ccccc23)Cc2ccccn2)cc1
InChIKey: HPVXFCIEASVVNK-FOCLMDBBSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 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 = 145.7 nM (pChEMBL 6.840000152587891)
Descriptors: MW 481.64, ALogP 5.16, HBA 4, HBD 3, PSA 73.05, QED 0.15
Compound (SMILES): Cc1ccc(CCc2nnc(-c3ccccn3)n2CC2CC2)cc1C(F)(F)F
InChIKey: NMKDGJKGZZUYQR-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor tranfected in U2OS cells co-transfected with arrestin2-EFC assessed as induction of beta arrestin2 recruitment incubated for 90 mins by Synergy HT luminometer
Measurement: EC50 = 6221 nM (pChEMBL 5.210000038146973)
Descriptors: MW 386.42, ALogP 4.86, HBA 4, HBD 0, PSA 43.6, QED 0.61
Compound (SMILES): C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4cnn(-c5ccccc5F)c4=O)CC[C@@H]32)C1
InChIKey: ZVPPAOOICHDLMO-BFDNQYNMSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-4/beta3/delta (PROTEIN COMPLEX), Homo sapiens
UniProt: O14764
Assay: Positive allosteric modulation of extrasynaptic alpha4beta3delta GABA-A receptor (unknown origin) transfected in CHO cells assessed as potentiation of GABA-induced peak current amplitude at -80 mV holding potential preincubated for 30 secs followed by GABA stimulation for 2 secs by manual patch assay
Measurement: EC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 495.64, ALogP 4.76, HBA 6, HBD 1, PSA 77.12, QED 0.66
Compound (SMILES): C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4cnn(-c5ccc(F)cc5F)c4=O)CC[C@@H]32)C1
InChIKey: NVMJEBNRYSOWLB-GGSCRIAFSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-4/beta3/delta (PROTEIN COMPLEX), Homo sapiens
UniProt: O14764
Assay: Positive allosteric modulation of extrasynaptic alpha4beta3delta GABA-A receptor (unknown origin) transfected in CHO cells assessed as potentiation of GABA-induced peak current amplitude at -80 mV holding potential preincubated for 30 secs followed by GABA stimulation for 2 secs by manual patch assay
Measurement: EC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 513.63, ALogP 4.9, HBA 6, HBD 1, PSA 77.12, QED 0.63
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H]1CSSC(C)(C)[C@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: NNMRHUJKYQIREP-XYAOMKFSSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of 125I-CXCL12 from CXCR4 in human CCRF-CEM cells measured after 1 hr by competitive binding assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 1010.22
Compound (SMILES): CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: FSEHFYIQZPAQJI-RNSRFYLLSA-N
Target: Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15357
Assay: Binding affinity to recombinant human 15N-labeled SHIP2 Sam domain (1194 to 1258 residues) extracted from Escherichia coli BL21 (DE3) cells assessed as chemical shift perturbation for binding site W50 residue by measuring dissociation constant by NMR spectroscopy
Measurement: Kd = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 1999.45
Compound (SMILES): Cc1ccc(C(=O)n2c(C)nc3ccccc32)cc1
InChIKey: UYZVOPIGTXEIER-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 = 3388.44 nM (pChEMBL 5.46999979019165)
Descriptors: MW 250.3, ALogP 3.34, HBA 3, HBD 0, PSA 34.89, QED 0.66
Compound (SMILES): C#CCN1CCN(CCCOc2ccc3c(ccn3S(=O)(=O)c3ccc(C(=O)Nc4ccccc4N)cc3)c2)CC1
InChIKey: LGBHOVNURIPVBG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal 6His/FLAG tagged full length human recombinant HDAC1 (1 to 482 residues) extracted from Sf9 cells using Z-Lys(Ac)-AMC as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 571.7, ALogP 3.73, HBA 8, HBD 2, PSA 109.9, QED 0.17
Compound (SMILES): OCCNCc1cccc(-c2nc3ccc(-c4ccccc4)cc3o2)c1
InChIKey: PGJXSLBXXUELRJ-UHFFFAOYSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Binding affinity to human VISTA assessed as dissociation constant by SPR binding assay
Measurement: Kd = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 344.41, ALogP 4.24, HBA 4, HBD 2, PSA 58.29, QED 0.51
Compound (SMILES): CN(C)CCNCc1cccc(-c2nc3ccc(-c4ccccc4)cc3o2)c1
InChIKey: MLQPVKRHJGZGIU-UHFFFAOYSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Binding affinity to human VISTA assessed as dissociation constant by SPR binding assay
Measurement: Kd = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 371.48, ALogP 4.81, HBA 4, HBD 1, PSA 41.3, QED 0.47
Compound (SMILES): CSc1nc2ccc(Cl)cc2n1C(=O)c1ccc(C)cc1
InChIKey: XIOGSZSUVYVIBG-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 = 269.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 316.81, ALogP 4.41, HBA 4, HBD 0, PSA 34.89, QED 0.66
Compound (SMILES): COc1nc(-c2cccc(-c3ccc4nc(-c5cccc(CNCCO)c5)oc4c3)c2C)ccc1CNCCO
InChIKey: JLJSYPOGEDUTOE-UHFFFAOYSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Binding affinity to human VISTA assessed as dissociation constant by SPR binding assay
Measurement: Kd = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 538.65, ALogP 4.7, HBA 8, HBD 4, PSA 112.67, QED 0.17
Compound (SMILES): CSc1nc2ccc(F)cc2n1C(=O)c1ccc(C)c(F)c1
InChIKey: LAUGHRNJOKHKGY-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 = 257.04 nM (pChEMBL 6.590000152587891)
Descriptors: MW 318.35, ALogP 4.03, HBA 4, HBD 0, PSA 34.89, QED 0.67
Compound (SMILES): C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4cnn(-c5ccc6c(c5)OCO6)c4=O)CC[C@@H]32)C1
InChIKey: KSQGTMFLPYSNCM-XKSPPWMHSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-4/beta3/delta (PROTEIN COMPLEX), Homo sapiens
UniProt: O14764
Assay: Positive allosteric modulation of extrasynaptic alpha4beta3delta GABA-A receptor (unknown origin) transfected in CHO cells assessed as potentiation of GABA-induced peak current amplitude at -80 mV holding potential preincubated for 30 secs followed by GABA stimulation for 2 secs by manual patch assay
Measurement: EC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 521.66, ALogP 4.35, HBA 8, HBD 1, PSA 95.58, QED 0.64
Compound (SMILES): Cc1ccc(CCc2nnc(-c3ccccn3)n2Cc2ccco2)cc1C(F)(F)F
InChIKey: UNUULTKZNWVFGA-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor tranfected in U2OS cells co-transfected with arrestin2-EFC assessed as induction of beta arrestin2 recruitment incubated for 90 mins by Synergy HT luminometer
Measurement: EC50 = 803 nM (pChEMBL 6.090000152587891)
Descriptors: MW 412.42, ALogP 5.09, HBA 5, HBD 0, PSA 56.74, QED 0.44
Compound (SMILES): C[C@H](Oc1ccc(-c2cccc3ccccc23)cc1)C(=O)O
InChIKey: FCMNFGHUNVXXEJ-ZDUSSCGKSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Partial agonist activity at N-terminal Gal4-fused human PPARalpha LBD transfected in human HepG2 cells assessed as receptor transactivation incubated for 20 hrs by luciferase based luminometric assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 292.33, ALogP 4.36, HBA 2, HBD 1, PSA 46.53, QED 0.78
Compound (SMILES): CN1C(=O)N2Cc3c(c4cc(OCCN5CCOCC5)ccc4n3Cc3ccc(C(=O)NO)cc3)C(C3CCCCC3)(C2)C1=O.Cl
InChIKey: UMQXBZMNSYXGEF-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of purified recombinant human HDAC2 assessed as inhibition constant using residues 379-382 (RHKK(Ac)AMC) fluorogenic substrate p53 fluorogenic peptide as substrate measured after 90 mins by fluorescence assay
Measurement: Ki = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 615.73, ALogP 3.75, HBA 8, HBD 2, PSA 116.58, QED 0.29
Compound (SMILES): Cc1cc2c(cc1-c1ccc(CC(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: ARBREESDSAOWAV-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Agonist activity at human RXR gamma transfected in HEK293T cells assessed as transfection efficiency incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 336.48, ALogP 5.64, HBA 1, HBD 1, PSA 37.3, QED 0.79
Compound (SMILES): Cc1cccc2c1nc1n2[C@@H]2CCN(C[C@H]2C)C(=O)CCCCCC(F)(F)c2nc(c3oc4ccccc4c3n2)N2C[C@H](C[C@H]2C(=O)O)O1
InChIKey: CHLRQHOHKYWQLY-APAYAGTCSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of cGAS in human THP-1 cells expressed in baculovirus infected insect cells incubated for 18 hrs by Lucia luciferase reporter assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 672.73, ALogP 6.61, HBA 9, HBD 1, PSA 126.82, QED 0.21
Compound (SMILES): CC1(C)c2ccccc2CCN1CC(=O)NC[C@@H]1Cc2ccccc2O1
InChIKey: LXXPMDKBGZCNPY-SFHVURJKSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293-A cells co-transfected with EPAC-based FRET biosensor assessed as increase in cAMP accumulation incubated for 10 mins by spectrophotometry
Measurement: EC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 350.46, ALogP 2.9, HBA 3, HBD 1, PSA 41.57, QED 0.92
Compound (SMILES): O=C(NO)c1ccc(S(=O)(=O)n2ccc3cc(OCc4ccccc4)ccc32)cc1
InChIKey: MMVCCAKXGHEKQP-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 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 422.46, ALogP 3.58, HBA 6, HBD 2, PSA 97.63, QED 0.37