lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H]([Se]c2ccc(NC(=O)c3ccc(S(N)(=O)=O)cc3)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: JYWGGDIASDQSSD-NUPXYHBHSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Binding affinity to human recombinant carbonic anhydrase 5A assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 90.6 nM (pChEMBL 7.039999961853027)
Descriptors: MW 685.57
Compound (SMILES): CCS(=O)(=O)Nc1cc(-c2c(C)nn(C)c2C)c(F)c(-c2ccnc3nc[nH]c23)c1
InChIKey: OIGZERUJQVCATD-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP450 1A2 (unknown origin) measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.49, ALogP 3.54, HBA 6, HBD 2, PSA 105.56, QED 0.51
Compound (SMILES): COC(=O)C(Cc1c[nH]cn1)NC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc21
InChIKey: FCGVFJQTWYBUCE-XJDOXCRVSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of BRD2 BD2 (unknown origin) by TR-FRET assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 552.06, ALogP 3.81, HBA 9, HBD 2, PSA 127.15, QED 0.34
Compound (SMILES): Cc1ccc(N2CCN(C(=S)SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)cc1
InChIKey: HCIXIBGWGBUVHF-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 464.64, ALogP 2.42, HBA 6, HBD 2, PSA 95.74, QED 0.66
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@H](C(N)=O)CS2
InChIKey: RHDRZFXISWDZNM-FGQYDPOTSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Agonist activity at human MC5R stably expressed in human Flp-In-293 cells assessed as cAMP accumulation incubated for 45 mins in presence of IBMX by Lance Ultra cAMP assay
Measurement: EC50 = 371.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 944.09, ALogP 0, HBA 10, HBD 12, PSA 324.06, QED 0.04
Compound (SMILES): Cc1ccc(Sc2cc(C(=O)N3Cc4ccc(OCCC[N+](C)(C)C)cc4C3)ccc2O)cc1C.O=C([O-])C(F)(F)F
InChIKey: KYFFMKAIWPLJQC-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Binding affinity to Trap1 (unknown origin) incubated for 24 hrs by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 491.68, ALogP 5.79, HBA 4, HBD 1, PSA 49.77, QED 0.32
Compound (SMILES): O=C(O)COc1cc2c(cc1F)C1(NC(=O)NC1=O)c1cc(F)ccc1-2
InChIKey: OISDOPRQFQUOJX-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14550
Assay: Inhibition of C-terminal 6His-tagged human recombinant SCoR2 AKR1A1 expressed in Escherichia coli BL21-CodonPlus competent cells using SNO-CoA as substrate incubated for 2 mins in presence of NADPH
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 360.27, ALogP 1.49, HBA 4, HBD 3, PSA 104.73, QED 0.72
Compound (SMILES): CNC[C@@H]1C[C@H](c2ccc(OC(F)(F)F)cc2)N1Cc1ccccc1OC(F)(F)F
InChIKey: UTFZYZHNIWJQEY-DOTOQJQBSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes in presence of NADPH by LC/MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 434.38, ALogP 5.02, HBA 4, HBD 1, PSA 33.73, QED 0.62
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCN(C(=S)SCC(=O)N3CCN(S(C)(=O)=O)CC3)CC2)n1
InChIKey: KOBDMZOFSXEFLG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal 6xHis-tagged recombinant full-length human PI3Kdelta expressed in baculovirus infected Sf21 insect cells by ADP-Glo assay
Measurement: IC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 726.86, ALogP 1.24, HBA 14, HBD 0, PSA 142.36, QED 0.31
Compound (SMILES): O=C(Nc1ccc2nn(CC(=O)N3CCN(C(=O)c4ccccc4)CC3)cc2c1)c1cccc(C(F)(F)F)n1
InChIKey: YMEFWDUFQSXCFI-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of human liver microsomes CYP2C8 using amodiaquine as substrate by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 536.51, ALogP 3.69, HBA 6, HBD 1, PSA 100.43, QED 0.42
Compound (SMILES): CC(=O)Nc1c[nH]c2c(C(=O)N[C@H]3CC[C@@]4(O)[C@H]5Cc6ccc(O)c7c6[C@@]4(CCN5CC4CC4)[C@H]3O7)cccc12.Cl
InChIKey: VWNRJPNXHGIHRN-CJEIKORLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity to mouse mu opioid receptor expressed in CHO cell membrane assessed as [35S]GTPgammaS binding incubated for 1.5 hrs by liquid scintillation counter analysis
Measurement: EC50 = 1.48 nM (pChEMBL 8.829999923706055)
Descriptors: MW 542.64, ALogP 3.19, HBA 6, HBD 5, PSA 126.92, QED 0.34
Compound (SMILES): Cc1cc(CN2CCN(CCNC3C=CC([N+](=O)[O-])c4nonc43)CC2)ccc1-c1cccc(C(=O)Nc2ccccc2CC(=O)O)c1
InChIKey: GVSKLPQCBRNLSP-UHFFFAOYSA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA5
Assay: Binding affinity to N-terminal Nluc-tagged human succinate receptor 1 expressed in human Flp-In-T-REx-293 cells assessed as dissociation constant incubated for 15 mins by BRET assay
Measurement: Kd = 560 nM (pChEMBL 6.25)
Descriptors: MW 651.72, ALogP 4.26, HBA 10, HBD 3, PSA 166.97, QED 0.11
Compound (SMILES): Cc1ccc(-c2cc3c(cc2-c2ccc(C#N)cc2)c(C(=O)N2CCC(N)CC2)cn3S(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: UFKPGWMKQUSRPU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG stably expressed in CHO cells by patch clamp assay
Measurement: IC50 = 5110 nM (pChEMBL 5.289999961853027)
Descriptors: MW 592.7, ALogP 6.09, HBA 6, HBD 1, PSA 109.19, QED 0.27
Compound (SMILES): CC(=O)NC12CCC(Cn3nc(C)c4c3CCN(c3cc(C)nc5c3cnn5C)C4)(CC1)CC2
InChIKey: FJTJLIWQEFENKJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilite from human ERG (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 461.61, ALogP 3.57, HBA 7, HBD 1, PSA 80.87, QED 0.64
Compound (SMILES): Cc1ccc2nc(CCCN3CCC(c4ccccn4)CC3)sc2c1
InChIKey: NMYFWYJLWVJPAQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2 receptor stably expressed in CHO-K1 cells assessed as inhibition of forskolin stimulated cAMP production incubated for 30 mins by Lance ultra cAMP assay
Measurement: IC50 = 719 nM (pChEMBL 6.139999866485596)
Descriptors: MW 351.52, ALogP 4.81, HBA 4, HBD 0, PSA 29.02, QED 0.66
Compound (SMILES): COc1ccc2nc(CCCN3CCC(c4ccccn4)CC3)sc2c1
InChIKey: BGSFWUHHMGJEBX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2 receptor stably expressed in CHO-K1 cells assessed as inhibition of forskolin stimulated cAMP production incubated for 30 mins by Lance ultra cAMP assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 367.52, ALogP 4.51, HBA 5, HBD 0, PSA 38.25, QED 0.64
Compound (SMILES): COc1ccc(F)cc1C1CCN([C@@H]2CCC3(C2)CN(C(=O)C2COC2)C3)CC1
InChIKey: PIWRDFLWHLHZRZ-LJQANCHMSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Activation of human cloned muscarinic M4 receptor expressed in CHO-K1 cells by Calcium flux assay relative to control
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 402.51, ALogP 3.04, HBA 4, HBD 0, PSA 42.01, QED 0.78
Compound (SMILES): CC(C)(C)OC(=O)NC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2
InChIKey: PCTNLKHCECIXOZ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human recombinant DPP2 using Lys-Ala-pNA as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 425.57, ALogP 3.73, HBA 4, HBD 2, PSA 70.67, QED 0.77
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCC(C(=O)N3CCN(Cc4ccccc4)CC3)CC2)cc1
InChIKey: ODSHIRVEOVEADT-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human human carbonic anhydrase XII assessed as inhibition constant incubated for 15 min by stopped-flow CO2 hydrase assay
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 470.6, ALogP 1.53, HBA 5, HBD 1, PSA 104.02, QED 0.71
Compound (SMILES): Cc1cc(-c2n[nH]c(C)c2-c2ccc(N3CCC4(CCOCC4)C3)cc2)cc(C)n1
InChIKey: XHNXNEGZACBWIQ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant in HEK293 cells
Measurement: EC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 402.54, ALogP 5.07, HBA 4, HBD 1, PSA 54.04, QED 0.66
Compound (SMILES): CC(=O)O[C@@H]1O[C@H](CSC2=CC(=O)c3cccc(O)c3C2=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: NIWUSTRVMSEHNV-ASDZUOGYSA-N
Target: Protein disulfide-isomerase A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13667
Assay: Inhibition of human recombinant ERp72 assessed as inhibition of E-GSH formation using Di-E-GSSG as substrate measured for 60 mins in presence of DTT by fluorescence based analysis
Measurement: IC50 = 13660 nM (pChEMBL 4.869999885559082)
Descriptors: MW 536.51, ALogP 1.47, HBA 13, HBD 1, PSA 168.8, QED 0.39
Compound (SMILES): C[n+]1cccnc1Cl
InChIKey: QZLUCAPHRNBQKI-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 C102S/C153S/C131S triple mutant (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hrs by fluorescence based method
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 129.57, ALogP 0.56, HBA 1, HBD 0, PSA 16.77, QED 0.37
Compound (SMILES): Cc1nc(NC(C)CN2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)c2scc(C)c2n1
InChIKey: IZUQRCIFDMGOBG-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor expressed in CHO cells assessed as inhibition of LPA-induced calcium mobilization pretreated for 15 mins followed by LPA stimulation by FLIPR analysis
Measurement: IC50 = 11748.98 nM (pChEMBL 4.929999828338623)
Descriptors: MW 514.5, ALogP 4.42, HBA 7, HBD 1, PSA 78.43, QED 0.52
Compound (SMILES): CO[C@H]1Cc2ccccc2[C@H]1NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: YRFAWSIUIFNVQA-BYDNTSKGSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human CLK2 using GSK3(14-27) peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 3477 nM (pChEMBL 5.460000038146973)
Descriptors: MW 390.47, ALogP 3.03, HBA 6, HBD 2, PSA 75.61, QED 0.67
Compound (SMILES): C#CCOc1ccc(NC(=O)NCCCN2CCN(c3ccccc3OC)CC2)c(-c2ccccc2)c1
InChIKey: TZTXMZAJTSHRRT-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-N-methylspiperone from human dopmaine D4.4 receptor expressed in HEK293T cells assessed as inhibition constant by competition binding assay
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 498.63, ALogP 4.71, HBA 5, HBD 2, PSA 66.07, QED 0.31
Compound (SMILES): Cc1noc(C)c1COc1cccc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)c1
InChIKey: KBOCSGMLIVENJA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of AKR1C4 (unknown origin) incubated for 10 mins by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.5, ALogP 2.49, HBA 6, HBD 2, PSA 124.52, QED 0.57
Compound (SMILES): COc1cccc(C(C)(C)NC[C@@H](O)[C@@H]2Cc3cccc(c3)OCCCCNC(=O)c3cccc(c3)C(=O)N2)c1
InChIKey: LBDNOWPWPVBZSU-URLMMPGGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using E-EDANS-EVNLDAEFK-DABCYL-R as substrate preincubated for 20 mins followed by substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 545.68, ALogP 3.82, HBA 6, HBD 4, PSA 108.92, QED 0.38
Compound (SMILES): CNc1nc(NCCc2ccc(O)cc2)nc2c1nc(-c1ccco1)n2[C@@H]1SC[C@@H](O)[C@H]1O
InChIKey: DHICLAZXDLRRFW-SOIKWTOOSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of I-AB-MEC from human A3AR expressed in CHO cell membrane assessed as inhibition constant incubated for 60 mins by gamma counter analysis
Measurement: Ki = 445 nM (pChEMBL 6.349999904632568)
Descriptors: MW 468.54, ALogP 2.46, HBA 11, HBD 5, PSA 141.49, QED 0.27
Compound (SMILES): O=C(CNC12CC3CC(C1)CC(OC(=O)N1CCNCC1)(C3)C2)N1Cc2ccccc2C1
InChIKey: BKJIFRWLCXKWRT-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human recombinant DPP2 using Lys-Ala-pNA as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 438.57, ALogP 2.25, HBA 5, HBD 2, PSA 73.91, QED 0.75
Compound (SMILES): O=C(NCC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3)c1ccc2c(ccn2Cc2ccc(C(=O)NO)c(Br)c2)c1
InChIKey: JGJNFFIWMLTLRX-DMHOEKEMSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant full-length human HDAC4 using FAM-RHKK (trifluor-Ac)-NH2 as substrate by electrophoretic mobility shift assay
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 536.47, ALogP 5.52, HBA 4, HBD 3, PSA 83.36, QED 0.29
Compound (SMILES): C/C(=C\c1nc(-c2ccccc2)c(-c2ccccc2)o1)C(=O)O
InChIKey: OYWOTPQUBJKMEN-OUKQBFOZSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Inverse agonist activity at Gal4-fused human full length Nurr1 LBD transfected in HEK293T cells assessed as suppression of Nurr1 activation incubated for 16 hrs by firefly/renilla based Dual-Glo luciferase assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 305.33, ALogP 4.5, HBA 3, HBD 1, PSA 63.33, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)C1C=CCC1C(c1ccc(O)cc1Cl)N2
InChIKey: HLEVRSLETWDQBY-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human CA12 assessed as inhibition constant incubated for 6 hrs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 78.8 nM (pChEMBL 7.099999904632568)
Descriptors: MW 376.87, ALogP 3.52, HBA 4, HBD 3, PSA 92.42, QED 0.7
Compound (SMILES): FC(F)Oc1cc(-n2cc(CNc3ncccn3)nn2)ccc1Cl
InChIKey: XSJRFPPGWLDKML-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.73, ALogP 2.92, HBA 7, HBD 1, PSA 77.75, QED 0.73
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NNC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H](Cc3c[nH]cn3)NC1=O)C(=O)CCSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N2
InChIKey: DMIUVQFCFZSKHD-KSASGXJPSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Binding affinity to human ACE2 assessed as binding constant by surface plasmon resonance analysis
Measurement: Kd = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 2130.57
Compound (SMILES): COc1cccc(C(C)(C)NC[C@@H](O)[C@@H]2Cc3cccc(c3)OCCCCN(C)C(=O)c3cccc(c3)C(=O)N2)c1
InChIKey: KMZTVKCJBGRXHN-XZWHSSHBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using E-EDANS-EVNLDAEFK-DABCYL-R as substrate preincubated for 20 mins followed by substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 559.71, ALogP 4.17, HBA 6, HBD 3, PSA 100.13, QED 0.42
Compound (SMILES): O=C(CSc1nc2nccnc2c(=O)n1CCc1ccccc1)Nc1nccs1
InChIKey: ANHMCIKPOJARRV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O00750
Assay: Inhibition of PI3KC2beta (unknown origin) using PI lipid kinase as substrate in the presence of 10 uM ATP by Adapta universal kinase assay
Measurement: IC50 = 5710 nM (pChEMBL 5.239999771118164)
Descriptors: MW 424.51, ALogP 2.62, HBA 9, HBD 1, PSA 102.66, QED 0.36
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NNC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H](Cc3c[nH]cn3)NC1=O)C(=O)CCSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N2
InChIKey: NUVHSDGYBZKBCJ-PDBBZMQFSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Binding affinity to human ACE2 assessed as binding constant by surface plasmon resonance analysis
Measurement: Kd = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 2045.45
Compound (SMILES): c1cncc(-c2noc(-c3cc[nH]c3)n2)c1
InChIKey: LGJCGZLFIZKESJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-tagged PPARalpha in human DU-145 cells assessed as transcriptional activation incubated for 72 hrs under hypoxic condition by luciferase assay
Measurement: EC50 = 14790 nM (pChEMBL 4.829999923706055)
Descriptors: MW 212.21, ALogP 2.13, HBA 4, HBD 1, PSA 67.6, QED 0.71
Compound (SMILES): CCOP(=O)(OCC)C(Nc1ccc(S(N)(=O)=O)cc1)c1cccc(F)c1
InChIKey: HKMCSSRPTZLJPV-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 assessed as inhibition constant incubated for 1 hr prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 86.4 nM (pChEMBL 7.059999942779541)
Descriptors: MW 416.41, ALogP 3.85, HBA 6, HBD 2, PSA 107.72, QED 0.6
Compound (SMILES): C=C(NCC)NC(=O)Nc1c(CC)cccc1CC
InChIKey: KLYYRAILLKNZNS-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of human Cav1.2 cardiac ion channel transfected in HEK cells by automatic patch clamp analysis
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 261.37, ALogP 3.01, HBA 2, HBD 3, PSA 53.16, QED 0.74
Compound (SMILES): COCCN1C(=O)CC(c2ccc(Cl)cc2)C(C(=O)OCc2ccc(-c3ccccc3)cc2)=C1C
InChIKey: LYRPPOBXTANHOY-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 receptor expressed in HEK293 cells cotransfected with pCMV AC6-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 490, ALogP 5.99, HBA 4, HBD 0, PSA 55.84, QED 0.36
Compound (SMILES): N#Cc1ccc(-c2cncc(N3CCCC3)n2)cc1F
InChIKey: OBVMNJPZLAIBAW-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in human NCI-H295 cells incubated for 48 hrs by radioimmuno assay
Measurement: IC50 = 24.5 nM (pChEMBL 7.610000133514404)
Descriptors: MW 268.3, ALogP 2.75, HBA 4, HBD 0, PSA 52.81, QED 0.84
Compound (SMILES): Oc1cccc2c1sc1nncn12
InChIKey: MLVYQRDLMDKKRZ-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N3
Assay: Inhibition of N-terminal MBP tagged/C-terminal PARP15 (unknown origin) expressed in Escherichia coli in presence of NAD+
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 191.22, ALogP 1.65, HBA 5, HBD 1, PSA 50.42, QED 0.59
Compound (SMILES): C[C@H]1CNC(=O)c2ncn3ccc(nc23)N[C@H](C)c2cc(F)ccc2O1
InChIKey: ZPDUZRKQTNYYQZ-WDEREUQCSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of His-tagged human recombinant wild type TRKC
Measurement: IC50 = 0.211 nM (pChEMBL 9.680000305175781)
Descriptors: MW 355.37, ALogP 2.55, HBA 6, HBD 2, PSA 80.55, QED 0.65
Compound (SMILES): Cc1ccc(Oc2ccccc2CCC(=O)OCCCOP(=O)(O)OC[C@H](N)C(=O)O)cc1
InChIKey: GLNYLXVXKIBWGK-IBGZPJMESA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O00398
Assay: Agonist activity at wildtype N-terminal FLAG-tagged human LPS2/P2Y10 transfected in HEK293-A cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release by TGFalpha shedding assay
Measurement: EC50 = 812.83 nM (pChEMBL 6.090000152587891)
Descriptors: MW 481.44, ALogP 3.2, HBA 8, HBD 3, PSA 154.61, QED 0.21
Compound (SMILES): Cn1cc(-c2cn3ncnc3c(-c3ccn([C@]4(CC#N)C[C@H](C#N)C4)c3)n2)cn1
InChIKey: NNSLCBDQDWRXOB-LDTOLXSISA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using ULight - JAK (Tyr1023) substrate incubated for 60 mins in presence of ATP by envision plate reader based analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 383.42, ALogP 2.54, HBA 9, HBD 0, PSA 113.41, QED 0.53
Compound (SMILES): Cc1cn(C2=CCC3C4CC=C5C[C@@H](NC(=O)c6ccc(F)cc6)CC[C@]5(C)C4CC[C@]23C)cn1
InChIKey: JHVKBJJTUMIPIT-QQKFYDJZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wild type androgen receptor expressed in HEK293 cells assessed as reduction in DHT-induced transcriptional activation of androgen receptor incubated for 24 hrs by Steady-Glo assay
Measurement: IC50 = 120.5 nM (pChEMBL 6.920000076293945)
Descriptors: MW 473.64, ALogP 6.54, HBA 3, HBD 1, PSA 46.92, QED 0.51
Compound (SMILES): O=C1NC(NC23CC4CC(CC2C4)C3)=N/C1=C\c1ccc2ncsc2c1
InChIKey: KHVQTEBOVFILCQ-SOFYXZRVSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human CLK2 using GSK3(14-27) peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 364.47, ALogP 3.29, HBA 5, HBD 2, PSA 66.38, QED 0.8
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)Nc2ccccc2-c2ccccc2)CC1
InChIKey: IBNWNWKMISLVQT-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-N-methylspiperone from human dopmaine D4.4 receptor expressed in HEK293T cells assessed as inhibition constant by competition binding assay
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 444.58, ALogP 4.7, HBA 4, HBD 2, PSA 56.84, QED 0.49
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)NN4CCCCC4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: SEEZEQABSNHWCW-KSVNGYGVSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD (unknown origin) using 5- FAM-EAIYAAPFAKKK-CONH2 and ATP as substrates preincubated for 10 mins followed by substrate addition and measured after 60 mins by Caliper assay
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 442.48, ALogP -0.45, HBA 11, HBD 4, PSA 156.58, QED 0.42
Compound (SMILES): CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCOS(=O)(=O)[O-])CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12.[Na+]
InChIKey: TXIWHUPIUUZFFK-PMWRKVJASA-M
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR (unknown origin)
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 472.69, ALogP 4.46, HBA 5, HBD 3, PSA 104.06, QED 0.49
Compound (SMILES): COCCN1C(=O)CC(c2ccc(Cl)cc2)C(C(=O)OCc2cccc(C)c2)=C1C
InChIKey: LNBIXZUVTRWYMU-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 receptor expressed in HEK293 cells cotransfected with pCMV AC6-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 427.93, ALogP 4.63, HBA 4, HBD 0, PSA 55.84, QED 0.6
Compound (SMILES): O=C1NC(NC2CC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: CSNGPDJYNPSXNA-WZUFQYTHSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human CLK2 using GSK3(14-27) peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 1445 nM (pChEMBL 5.840000152587891)
Descriptors: MW 284.34, ALogP 1.88, HBA 5, HBD 2, PSA 66.38, QED 0.83
Compound (SMILES): Cc1cc(CNC(=O)c2nc3ccc(F)c(OCCF)c3c(=O)[nH]2)ccc1F
InChIKey: MVQCEAOGAKVDKG-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human recombinant MMP-8 incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 391.35, ALogP 2.79, HBA 4, HBD 2, PSA 84.08, QED 0.68
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCO)c1nnc(C)n1-2
InChIKey: DHJBCEVAMQVGRX-INIZCTEOSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of BRD2 BD2 (unknown origin) by TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 443.96, ALogP 3.3, HBA 7, HBD 2, PSA 92.4, QED 0.63
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)NC4CCNC(C)(C)C4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: ZLSHESUSBQPONM-BYZAXBFFSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD (unknown origin) using fluorescein-poly GT and ATP as substrates preincubated for 10 mins followed by substrate addition and measured after 40 mins by LanthaScreen assay
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 470.53, ALogP -0.32, HBA 11, HBD 5, PSA 165.37, QED 0.34
Compound (SMILES): Cc1ccc(Sc2cc(C(=O)N3Cc4ccc(OCCN(C)C)cc4C3)ccc2O)cc1C
InChIKey: VRIDLWGNCJTCSL-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Binding affinity to Trap1 (unknown origin) incubated for 24 hrs by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 462.62, ALogP 5.26, HBA 5, HBD 1, PSA 53.01, QED 0.52
Compound (SMILES): COCCOCc1nn(C)c2c1CSCc1cc(n(C)n1)CCc1cc(c3ccc(F)cc3c1)OCCCc1c(C(=O)O)n(C)c3c-2c(Cl)ccc13
InChIKey: QJXIDXIADATUOH-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of recombinant human CYP2C8 by fluorescence microplate reader assay
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 746.3, ALogP 7.66, HBA 10, HBD 1, PSA 105.56, QED 0.17
Compound (SMILES): Cc1n[nH]c2c(-c3cn(C(C)c4ccccc4)c(=O)[nH]c3=O)cccc12
InChIKey: WIDJSDHCGTVXAI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET D1228V (unknown origin) using ATP and poly(L-glutamic acid-L-tyrosine) as substrate incubated for 60 mins measured by ADP-Glo kinase assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 346.39, ALogP 3, HBA 4, HBD 2, PSA 83.54, QED 0.6
Compound (SMILES): Cn1cnc2c(-c3ccc(OC(F)(F)F)cc3)nc(C3CN(C(=O)C4=CCC4)C3)nc21
InChIKey: MAALNNWDTHSDCS-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15561
Assay: Displacement of biotinylated lipid pocket probes from His-tagged TEAD4 (unknown origin) preincubated for 4 hrs followed by lipid pocket probe addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 429.4, ALogP 3.57, HBA 6, HBD 0, PSA 73.14, QED 0.63
Compound (SMILES): Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(-c2cn(C[S+]([O-])c3ccccc3)nn2)cc1
InChIKey: BNXCWWNDNKACGS-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of full-length recombinant human C-terminal His-tagged HDAC8 expressed in Sf9 insect cells using aminoluciferin peptide substrate preincubated for 3 hrs followed by substrate addition and measured after 30 mins by HDAC-Glo I/II chemiluminescence assay
Measurement: IC50 = 4454 nM (pChEMBL 5.349999904632568)
Descriptors: MW 499.62, ALogP 5.27, HBA 7, HBD 2, PSA 108.89, QED 0.23
Compound (SMILES): COc1cc(C2C=C(Nc3ccc(S(N)(=O)=O)cc3)C(=O)N2c2ccc(S(N)(=O)=O)cc2)ccc1O
InChIKey: NAZNNIPXYUKZQQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 530.58, ALogP 1.78, HBA 8, HBD 4, PSA 182.12, QED 0.36
Compound (SMILES): O=C(NC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2)OCC1c2ccccc2-c2ccccc21
InChIKey: UUSSKBPOXCRZHI-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human recombinant DPP2 using Lys-Ala-pNA as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 547.7, ALogP 5.75, HBA 4, HBD 2, PSA 70.67, QED 0.41
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ncc(C4CCN(C5CCNCC5)CC4)cc3OC)c12
InChIKey: JHURDFGCCPFPTN-NRFANRHFSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 537.71, ALogP 2.75, HBA 11, HBD 4, PSA 139.27, QED 0.29
Compound (SMILES): Cc1cc(N2CCc3c(c(C)nn3CC34CCC(NCC(F)F)(CC3)CC4)C2)c2cnn(C)c2n1
InChIKey: BDOGDBITBOXKHW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 483.61, ALogP 4.29, HBA 7, HBD 1, PSA 63.8, QED 0.57
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)NC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2
InChIKey: CESAPCYKWYCOCG-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human recombinant DPP2 using Lys-Ala-pNA as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 502.7, ALogP 4.48, HBA 3, HBD 3, PSA 73.47, QED 0.56
Compound (SMILES): CN(C)C(=O)N1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1
InChIKey: YEDLOLJNNJYOJS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at D2 receptor in HEK293T cells assessed as G beta-gamma release from G alpha oA using coelenterazine h as substrate pretreated with substrate followed by compound addition measured after 10 mins by BRET analysis
Measurement: EC50 = 3.97 nM (pChEMBL 8.399999618530273)
Descriptors: MW 413.39, ALogP 3.9, HBA 3, HBD 0, PSA 30.03, QED 0.75
Compound (SMILES): Cc1ccc(C(CNC(=O)c2cc3ccccc3s2)N(C)C)cc1
InChIKey: SSUQJWNLIQTLAA-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]-Nociceptin from human NOP receptor expressed in CHO-K1 cells assessed as inhibition constant measured for 1 hr by liquid scintillation counter analysis
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 338.48, ALogP 4.24, HBA 3, HBD 1, PSA 32.34, QED 0.75
Compound (SMILES): Nc1cc(C(F)F)c(-c2nc(C3CCOCC3)nc(N3C4CCC3COC4)n2)cn1
InChIKey: UPLTVVPNBXNLLG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Binding affinity to DNA-tagged P13kalpha (unknown origin) assessed as dissociation constant by quantitative PCR analysis
Measurement: Kd = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 418.45, ALogP 2.72, HBA 8, HBD 1, PSA 99.28, QED 0.81
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCC(C(=O)NCc3ccc(F)cc3)CC2)cc1
InChIKey: PFGCNCYJCMGGGZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human human carbonic anhydrase XII assessed as inhibition constant incubated for 15 min by stopped-flow CO2 hydrase assay
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 419.48, ALogP 1.64, HBA 4, HBD 2, PSA 109.57, QED 0.77
Compound (SMILES): Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3cccc(OCc4cn(Cc5ccc(C(=O)NO)cc5)nn4)c3)s2)n1
InChIKey: PDYFOAWXTIQBJS-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human Sirt2 (56 to 356 residues) expressed in Escherichia coli BL21 Star (DE3) mediated demyristoylation activity using ZMML as substrate incubated for 4 hrs in presence of NAD+ by trypsin based fluorescence analysis
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 616.73, ALogP 4.21, HBA 12, HBD 3, PSA 157.04, QED 0.08
Compound (SMILES): Cc1c(OCCNCCCF)ccc(F)c1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC(F)(F)CO
InChIKey: AJSOGGXGYQZCBL-WGDIFIGCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: hERG Binding Assay: hERG (human ether a go go-related gene) potassium channels are essential for normal electrical activity in the heart. Arrhythmia can be induced by a blockage of hERG channels by a diverse group of drugs. This side effect is a common reason for drug failure in preclinical safety trials [Sanguinetti et al., Nature, 2006, 440, 463-469.] and therefore minimisation of hERG channel blocking activity may be a desirable property for drug candidates.The purpose of the hERG binding assay is to evaluate the effects of test compounds on the voltage-dependent potassium channel encoded by the human ether go go-related gene (hERG) using a constitutively expressing CHO cell line on the Nanion Syncropatch 384PE automated patch clamp system.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 507.57, ALogP 4.91, HBA 4, HBD 3, PSA 60.52, QED 0.26
Compound (SMILES): OB1OCc2ccc(-n3cc(CSc4ccccc4)nn3)cc21
InChIKey: PVFIKRUIKGHNIS-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase VII assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 49.2 nM (pChEMBL 7.309999942779541)
Descriptors: MW 323.19
Compound (SMILES): N#Cc1cccc2c1CC(CNCCC1CN(c3ccc4c(n3)NC(=O)CO4)C(=O)O1)C2
InChIKey: RXANXGVEULKMLY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG potassium channel expressed in CHO cells by electrophysiological patch clamp assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 433.47, ALogP 2, HBA 7, HBD 2, PSA 116.58, QED 0.67
Compound (SMILES): Nc1nc2ccn(CCCNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c2c(=O)[nH]1
InChIKey: CRAUADKOEAURAD-HNNXBMFYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Binding affinity to N-terminal 6His-tagged truncated SHMT2 (30 to 504 residues) (unknown origin) expressed in Escherichia coli Rosetta (DE3) pLysS assessed as inhibition constant by spectrophotometric analysis
Measurement: Ki = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 456.46, ALogP 0.86, HBA 8, HBD 6, PSA 192.43, QED 0.23
Compound (SMILES): O=C(O)c1ccc(CCOc2c(F)ccc3nc(C(=O)NCc4cccc(O)c4)[nH]c(=O)c23)cc1
InChIKey: UZAJXMPARRSZBZ-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human recombinant MMP-8 incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 477.45, ALogP 3.02, HBA 6, HBD 4, PSA 141.61, QED 0.31
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(S)O[C@@H]3[C@H](O)[C@@H](CO[P@@](=O)(S)O[C@H]2[C@H]1O)O[C@H]3n1cnc2c(=O)[nH]ncc21
InChIKey: FPCVEMDOUNFDAI-VBRZYZOESA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING expressed in human THP-1 cells expressing IRF inducible SEAP reporter construct assessed as increase in interferon production incubated for 24 hrs by QUANTI-Blue colorimetric assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 691.54, ALogP -0.05, HBA 19, HBD 6, PSA 263.17, QED 0.12
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCN(Cc2cccc(C#N)c2)C[C@H]1F
InChIKey: WQKOPPHLBQIUAG-RTBURBONSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 180.7 nM (pChEMBL 6.739999771118164)
Descriptors: MW 406.47, ALogP 2.82, HBA 5, HBD 3, PSA 96.84, QED 0.61
Compound (SMILES): COCCN1C(=O)CC(c2ccc(Cl)cc2)C(C(=O)OCc2ccncc2)=C1C
InChIKey: KMOZRXCNRIWWAT-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 receptor expressed in HEK293 cells cotransfected with pCMV AC6-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 414.89, ALogP 3.71, HBA 5, HBD 0, PSA 68.73, QED 0.65
Compound (SMILES): CCOc1ccc2c(=O)n(-c3ccc4nc5n(c4c3)CCN(C)C5)c(=O)n(-c3ccc(OC(F)F)cc3)c2n1
InChIKey: JZKYGPVQISDPAZ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins in presence of NADPH by LC-MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 534.52, ALogP 3.33, HBA 10, HBD 0, PSA 96.41, QED 0.33
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cc(OCCNCCCF)ccc2F)N1CC(F)(F)F
InChIKey: SLTNEYDLIVCLGL-VOIUYBSRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: hERG Binding Assay: hERG (human ether a go go-related gene) potassium channels are essential for normal electrical activity in the heart. Arrhythmia can be induced by a blockage of hERG channels by a diverse group of drugs. This side effect is a common reason for drug failure in preclinical safety trials [Sanguinetti et al., Nature, 2006, 440, 463-469.] and therefore minimisation of hERG channel blocking activity may be a desirable property for drug candidates.The purpose of the hERG binding assay is to evaluate the effects of test compounds on the voltage-dependent potassium channel encoded by the human ether go go-related gene (hERG) using a constitutively expressing CHO cell line on the Nanion Syncropatch 384PE automated patch clamp system.
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 481.51, ALogP 5.53, HBA 3, HBD 2, PSA 40.29, QED 0.31
Compound (SMILES): Cc1ccc2sc3nncn3c2c1
InChIKey: AYAUSTLAUXOBIN-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N3
Assay: Inhibition of N-terminal MBP tagged/C-terminal PARP15 (unknown origin) expressed in Escherichia coli in presence of NAD+
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 189.24, ALogP 2.25, HBA 4, HBD 0, PSA 30.19, QED 0.54
Compound (SMILES): CCCCNc1nc(N)nc2cnn(Cc3ncc(C4CCNCC4)cc3OC)c12
InChIKey: JQGJIYCAHPIARZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 410.53, ALogP 2.54, HBA 9, HBD 3, PSA 115.8, QED 0.49
Compound (SMILES): C[C@H]1CN(C(=O)c2ccc(NC(=O)/C=C/CN(C)C)cc2)C[C@H]1Nc1nccc(-c2c(-c3ccccc3)nn3ccccc23)n1
InChIKey: FVONQZQMUHLATI-PIAHHGHBSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of Nano-Luc fused PIKFYVE (unknown origin) expressed in HEK293T cells pretreated for 3 hrs followed by K8-tarcer addition and measured after 1 hr by NanoBRET assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 600.73, ALogP 5.09, HBA 8, HBD 2, PSA 107.76, QED 0.23
Compound (SMILES): CN(C)C(=O)C(CCN[C@@H]1C[C@H]1c1ccc(Cl)cc1)(c1ccccc1)c1ccccc1
InChIKey: BEYHWKKZIDOJLS-LOSJGSFVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Partial agonist activity at SNAP-tagged mouse MOR transfected in HEK293T cells coexpressing wild type Galpha-i2, venus-tagged Gbeta-1 (156 to 239 residues), venus-tagged Ggamma2 (1 to 155 residues) and Rluc8 fused masGRK3ct assessed as Galpha-i2 activation using coelenterazine as substrate incubated for 40 mins by BRET based GPA assay
Measurement: EC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 433, ALogP 5.25, HBA 2, HBD 1, PSA 32.34, QED 0.53
Compound (SMILES): CCC(=O)N[C@H]1CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)CCCN/C(N)=N/C(=O)NCCCCNC1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: UDAUUIJOQIYHBS-JOGMTIBBSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [3H]UR-KK200 from human Y4R expressed in CHO cells co-expressing Gqi5-mtAEQ
Measurement: Ki = 0.1445 nM (pChEMBL 9.84000015258789)
Descriptors: MW 1192.39
Compound (SMILES): Cc1cc(N2CCc3c(c(C)nn3CC34CCC(NC5COC5)(CC3)CC4)C2)c2cnn(C)c2n1
InChIKey: DZZMUECMSYRUMS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 475.64, ALogP 3.43, HBA 8, HBD 1, PSA 73.03, QED 0.61
Compound (SMILES): COc1cccc(-c2ccc(C(C)C(=O)O)cc2C(F)(F)F)c1
InChIKey: VSXOIZMEVFKJID-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of AKR1B1 (unknown origin) transfected in Escherichia coli BL21 (DE3) pLysS competent cells using pyridine-3-aldehyde as substrate assessed as inhibition of NADP+ dependent substrate oxidation incubated for 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.3, ALogP 4.57, HBA 2, HBD 1, PSA 46.53, QED 0.9
Compound (SMILES): Cn1cc(-c2cc3c(Nc4ccc(S(C)(=O)=O)cc4)ncnc3s2)cn1
InChIKey: GMRMVTHEWJWSDM-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TBX8
Assay: Inhibition of ePL-tagged wild type PI5P4Kgamma (unknown origin) expressed in HEK293 cells incubated for 60 mins at 38 degC followed by incubation for 3 mins at 46 degC and later for 3 mins at room temperature and later treated with EA-3 reagent for 60 mins by InCELL Pulse thermal stabilisation assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 385.47, ALogP 3.24, HBA 8, HBD 1, PSA 89.77, QED 0.58
Compound (SMILES): O=C(CCCCCCNC(=O)c1ncc(-c2ccc(Br)cc2)o1)NO
InChIKey: YNWLMVWHXKRQRH-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4 using Boc-Lys (trifluoroacety1)-AMC as substrate pretreated with compound for 1 hrs followed by substrate addition measured after 1 hrs by microplate reader analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 410.27, ALogP 3.29, HBA 5, HBD 3, PSA 104.46, QED 0.33
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=S)N[C@@H]2CCN(c3ccc(C(F)(F)F)cn3)C2)c1
InChIKey: YDUJMIZEUWJICH-CYBMUJFWSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 36.4 nM (pChEMBL 7.440000057220459)
Descriptors: MW 445.49, ALogP 2.31, HBA 5, HBD 3, PSA 100.35, QED 0.62
Compound (SMILES): Clc1cccc(N2CCN(CCC3(c4ccccn4)CCOCC3)CC2)c1Cl
InChIKey: CNKXCQYEDYCLBH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Agonist activity at Rluc8 fused mouse MOR transfected in HEK293T cells assessed as Nb33 recruitment using coelenterazine as substrate incubated for 40 mins by BRET assay
Measurement: EC50 = 1587 nM (pChEMBL 5.800000190734863)
Descriptors: MW 420.38, ALogP 4.65, HBA 4, HBD 0, PSA 28.6, QED 0.7
Compound (SMILES): O=C(O)c1cc(-c2ccc([C@]3(O)[C@@H]4CNC[C@H]3C4)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIKey: BFIYEIMEFITOEG-OIECWWRSSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]-Ketanserin from human muscarinic M5 receptor assessed as inhibition constant by radioligand displacement assay
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 503.52, ALogP 6.32, HBA 3, HBD 3, PSA 69.56, QED 0.31
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(COc2ccc(CNC(=O)[C@@H]3CCC(=O)N3Cc3ccccc3)cc2)cc1
InChIKey: QGJOQSWDMMVMFK-PMERELPUSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of C-terminal His-tagged human recombinant full length HDAC8 (1 to 377 residues) expressed in Sf9 cells using Ac-Leu-Gly-Lys(trifluoroAc)-AMC as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 90 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 548.64, ALogP 4.91, HBA 5, HBD 3, PSA 113.76, QED 0.24
Compound (SMILES): Cl.Cl.NC12CC3CC(C1)CC(NC(=O)OC14CC5CC(CC(NCC(=O)N6Cc7ccccc7C6)(C5)C1)C4)(C3)C2
InChIKey: LBPLGBXPYAWCJM-UHFFFAOYSA-N
Target: Glomulin (SINGLE PROTEIN), Homo sapiens
UniProt: Q92990
Assay: Inhibition of C-terminal His-tagged human recombinant FAP (27 to 760 residues) expressed in Sf9 insect cells using Z-Gly-Pro-7-amino-4-methylcoumarine as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 518.7, ALogP 3.99, HBA 5, HBD 3, PSA 96.69, QED 0.55
Compound (SMILES): CN1CCN(Cc2ccc(-c3cnc4[nH]nc(-c5cc(F)cc(NC(=O)Nc6cncnc6)c5)c4c3)cc2)CC1
InChIKey: IXAOAKWGJQGTSH-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin)
Measurement: IC50 = 756 nM (pChEMBL 6.119999885559082)
Descriptors: MW 537.6, ALogP 4.61, HBA 7, HBD 3, PSA 114.96, QED 0.29