lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)CCc1c(C(=O)NCCCCCCC(=O)NO)nn(Cc3ccc(C(C)(C)C)cc3)c1-2
InChIKey: OAMYFMBIGAZQNL-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 using Boc-Lys (Ac)-AMC as fluorogenic substrate preincubated with compound for 15 mins followed by substrate addition and measured after 1 hrs by fluorescence based multimode microplate reader analysis
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 597.76, ALogP 6.45, HBA 7, HBD 3, PSA 122.28, QED 0.1
Compound (SMILES): COCCNc1nnc2c(n1)[nH]c1ccc(-c3c(C)noc3C)cc12
InChIKey: ZGEAIKZHBRDRAH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) by FRET assay
Measurement: IC50 = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 338.37, ALogP 2.84, HBA 7, HBD 2, PSA 101.75, QED 0.54
Compound (SMILES): O=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)C2CC2)cc1
InChIKey: GKBYVLSVIHLHJY-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin) using NAM as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins by fluorescence based microtiter plate reader analysis
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 470.98, ALogP 4.41, HBA 4, HBD 2, PSA 91.4, QED 0.51
Compound (SMILES): Cn1ncc2ccc(Cc3cccc(OC4CCN(Cc5nc6sc(C(=O)O)cc6n5C[C@@H]5CCO5)CC4)n3)cc21
InChIKey: CBTPFEPJOQKYJU-QHCPKHFHSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at N-terminal hemagglutinin-tagged human GLP-1R expressed in CHO cells co-transfected with pcDNA3.0 assessed as increase in intracellular cAMP accumulation incubated for 30 mins by microplate reader analysis
Measurement: EC50 = 258.3 nM (pChEMBL 6.590000152587891)
Descriptors: MW 572.69, ALogP 4.5, HBA 10, HBD 1, PSA 107.53, QED 0.28
Compound (SMILES): COCCOc1cncc(-n2c(=O)[nH]/c(=N\c3cc4cn(C)nc4cc3Cl)n(Cc3cc(C#N)ccc3C)c2=O)c1
InChIKey: PAUITMPCLCEKRE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 573.01, ALogP 2.75, HBA 11, HBD 1, PSA 145.11, QED 0.28
Compound (SMILES): O=C(Nc1cc(-c2ccc3nc4c([nH]c5ccccc54)c(N4CCOCC4)c3c2)ccn1)C1CC1
InChIKey: RDDWSKPOAYXHNU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 3906 nM (pChEMBL 5.409999847412109)
Descriptors: MW 463.54, ALogP 5.12, HBA 5, HBD 2, PSA 83.14, QED 0.39
Compound (SMILES): NC(=O)COc1ccc2c(c1)CCN(C[C@@H](O)CNC(=O)c1ccnc(NC3CCC3)c1)C2
InChIKey: AKLIQIUVXGTLRU-FQEVSTJZSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of MTA by fluorescence anisotropy peptide displacement assay
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 453.54, ALogP 1.06, HBA 7, HBD 4, PSA 129.81, QED 0.42
Compound (SMILES): Cn1nccc1COc1ccc2c(c1)CCN([C@H]1CCN(C(=O)c3ccnc(NC4CCC4)c3)C[C@@H]1O)C2
InChIKey: KVOWVZVYTJJULW-SVBPBHIXSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of MTA by fluorescence anisotropy peptide displacement assay
Measurement: Ki > 19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 516.65, ALogP 2.99, HBA 8, HBD 2, PSA 95.75, QED 0.5
Compound (SMILES): CC(C)(c1ccc(-c2ccc(CO[C@H]3CCC[C@@H]3NC(=O)c3cncnc3N)cc2)cc1)N1CCN(CCO)CC1
InChIKey: RFHXOPADROEFTL-VMPREFPWSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of N-terminal GST-fused recombinant human MerTk cytoplasmic domain (528 to end residues) expressed in baculovirus expression system using biotin-labeled TK and ATP as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 558.73, ALogP 3.44, HBA 8, HBD 3, PSA 116.84, QED 0.35
Compound (SMILES): CC[C@](C)(NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CO)NC(C)=O)[C@@H](C)O)C(N)=O
InChIKey: NZGQPDOJEZXNGX-VDLXGUITSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Binding affinity to RAD51 (unknown origin) assessed as dissociation constant by MST assay
Measurement: Kd = 9.24 nM (pChEMBL 8.029999732971191)
Descriptors: MW 645.76, ALogP -1.14, HBA 8, HBD 9, PSA 244.84, QED 0.1
Compound (SMILES): CCCCc1ccc(C(=O)NC[C@@H](N)C(=O)O)s1
InChIKey: RMRNUTDFDOSWDG-SECBINFHSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Displacement of [3H]-MDL105519 from GluN1 LBD (unknown origin) incubated for 30 mins by SPA
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 270.35, ALogP 1.23, HBA 4, HBD 3, PSA 92.42, QED 0.69
Compound (SMILES): N#Cc1ccc(Nc2ncc(-c3cccs3)c(Nc3c(F)cc(-c4ccncc4)cc3F)n2)cc1
InChIKey: GUFPZBPJLDFKTG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV-1 Reverse transcriptase incubated for 40 mins by Pico-green reagent based fluorescence analysis
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 482.52, ALogP 6.9, HBA 7, HBD 2, PSA 86.52, QED 0.27
Compound (SMILES): O=C(O)c1[nH]c2c(c1-c1cc(Cl)cc(Cl)c1)CCc1ccccc1-2
InChIKey: CBIIDNCCCFUAEQ-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of N-terminal truncated NDM1 (1 to 49N residues) (unknown origin) extracted from Escherichia coli BL21(DE3) cells using FC5 as substrate preincubated for 10 mins followed by substrate addition and measured immediately by fluorescence based analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 358.22, ALogP 5.45, HBA 1, HBD 2, PSA 53.09, QED 0.64
Compound (SMILES): CCCCCCCCCCc1cc(CCC(N)(CO)CO)on1.Cl
InChIKey: FERAGBGSFPPODH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin)
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 326.48, ALogP 2.97, HBA 5, HBD 3, PSA 92.51, QED 0.46
Compound (SMILES): Cc1cc2c(=O)[nH]c3cc(C(C)(C)O)ccc3n2c1-c1cccc(-n2c(=O)[nH]c3c(F)cccc3c2=O)c1C
InChIKey: MMMZHVOTQDSTDH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by HTRF analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 524.55, ALogP 4.42, HBA 6, HBD 3, PSA 112.36, QED 0.32
Compound (SMILES): Cc1ccccc1-c1nc(NS(=O)(=O)c2cccc(N3CCC[C@H](CC(=O)O)C3)n2)ccc1C(F)(F)F
InChIKey: ZBYCSDICTWCSON-QGZVFWFLSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of CFTR F508del mutant (unknown origin)
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 534.56, ALogP 4.96, HBA 6, HBD 2, PSA 112.49, QED 0.44
Compound (SMILES): N=S(=O)(/C=C/c1ncccc1Cl)c1ccccc1Cl
InChIKey: YUPBKRUCMPFWTL-VQHVLOKHSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of human Nrf2 expressed in human U2OS cells assessed as release of Nrf2 from Keap1 by measuring beta-galactosidase mediated substrate hydrolysis incubated for 6 hrs by chemiluminescent signal based nuclear translocation assay
Measurement: EC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 313.21, ALogP 4.46, HBA 3, HBD 1, PSA 53.81, QED 0.91
Compound (SMILES): CCN(CC)CCOc1cc2c(=O)n(CCN(C)C)c3c4cc5c(cc4ccc3c2cc1OC)OCO5
InChIKey: ZYKFGTXRHJSCRS-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant TDP1 (unknown origin) assessed as substrate cleavage using 5'-Cy5-GATCTAAAAGACTT-pY-3' DNA substrate measured after 15 mins by gel-based assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 505.62, ALogP 4.33, HBA 8, HBD 0, PSA 65.4, QED 0.3
Compound (SMILES): N#Cc1c(N)nc(N2CCCCC2)c(C#N)c1-c1cccc(-c2nn[nH]n2)c1
InChIKey: HDRLYTRNMRWNDC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Negative allosteric modulation of A2A receptor (unknown origin) expressed in CHO cells assessed as inhibition of cAMP production preincubated for 6 mins by CamBio assay
Measurement: IC50 = 6350 nM (pChEMBL 5.199999809265137)
Descriptors: MW 371.41, ALogP 2.24, HBA 8, HBD 2, PSA 144.19, QED 0.71
Compound (SMILES): CC[C@H](NC(=O)c1cc(-c2cccc(F)c2)nc2ccccc12)c1ccccc1
InChIKey: OUIWIZKSXFQWNO-QFIPXVFZSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse J774.A1 cells assessed as reduction IL-1beta release by ELISA
Measurement: IC50 = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 384.45, ALogP 5.92, HBA 2, HBD 1, PSA 41.99, QED 0.46
Compound (SMILES): C[C@](O)(CS(N)(=O)=O)c1ccc(Cl)c(-c2nnn(Cc3cc(OC(F)(F)F)ccc3F)n2)c1
InChIKey: GHANKCBMNVCMFI-KRWDZBQOSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in CHO-K1 cells preincubated for 3 mins followed by incubation under atrial fibrillation-mimicking condition at 5 Hz with -85 mV holding potential for 12 sec by automated Qpatch electrophysiological recording
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 509.87, ALogP 2.58, HBA 8, HBD 2, PSA 133.22, QED 0.47
Compound (SMILES): Cc1ccccc1/C=C/C(=O)Nc1ccc2[nH]ccc2c1
InChIKey: WMVRLHIRZSERIU-RMKNXTFCSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using tyramine as substrate preincubated for 30 mins followed by substrate and horseradish peroxidase addition and measured after 30 mins by Amplex ultrared reagent based fluorescence microplate reader analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 276.34, ALogP 4.13, HBA 1, HBD 2, PSA 44.89, QED 0.69
Compound (SMILES): O[C@H]1CC[C@H](Nc2nc(Nc3cccc(OC(F)(F)F)c3)ncc2C2CCNCC2)CC1
InChIKey: XMBJXDQRLMKYGV-JCNLHEQBSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate incubated for 180 mins in presence of ATP by MCE assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 451.49, ALogP 4.3, HBA 7, HBD 4, PSA 91.33, QED 0.52
Compound (SMILES): CSc1ccc(CCC(N)=O)cc1Nc1nc(N2C[C@H](N)C[C@H]2CO)cc(C(F)(F)F)c1C#N
InChIKey: FGEGRBCBCOUMRI-KGLIPLIRSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of recombinant His-tagged human KHK-C using D-fructose as substrate incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 494.54, ALogP 2.75, HBA 8, HBD 4, PSA 141.29, QED 0.41
Compound (SMILES): OCCCCNC1CCCC1c1ccc(Cl)c(Cl)c1
InChIKey: YKHQPTMUJFLQQH-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET (unknown origin) expressed in Jump In T-REx HEK293 cells assessed as decrease in norepinephrine-induced cellular response preincubated for 1 hr followed by norepinephrine stimulation measured for 30 mins by TRACT assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 302.24, ALogP 3.99, HBA 2, HBD 2, PSA 32.26, QED 0.78
Compound (SMILES): O=c1cnc(-c2cc(Cl)ccc2F)cn1Cc1ccncc1
InChIKey: SETQCBKNVKADED-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant human N-terminal GST-tagged ALK5 (80 to end residues) expressed in baculovirus infected Sf9 insect cells using ALK5 peptide as substrate incubated for 2 hrs in presence of ATP by ADP-Glo assay
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 315.74, ALogP 3.15, HBA 4, HBD 0, PSA 47.78, QED 0.75
Compound (SMILES): C=CS(=O)(=O)N[C@@H]1CCCN(c2nc(N)nc(Nc3ccc(Oc4ccccc4)c(C)c3)n2)C1
InChIKey: UDOPGBQMFGJSDC-GOSISDBHSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of recombinant human BMX in the presence of ATP at Km concentration by caliper mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 481.58, ALogP 3.33, HBA 9, HBD 3, PSA 135.36, QED 0.44
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(-c4cnco4)c(-c4cnc(N5CC[C@H](O)C5)s4)n3)cc2)CC1
InChIKey: RYPPDSAQKXWFHB-IBGZPJMESA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of Wee-1 (unknown origin) using Poly-Lys Tyr as substrate incubated for 60 mins in presence of ATP by ADP-Glo Kinase assay
Measurement: IC50 = 20.9 nM (pChEMBL 7.679999828338623)
Descriptors: MW 504.62, ALogP 3.32, HBA 11, HBD 2, PSA 106.68, QED 0.41
Compound (SMILES): CN(C)c1ccc(/C=C/C(=O)c2ccc(N3CCOCC3)cc2)cc1
InChIKey: XPFFRJWZDGFTGT-LFYBBSHMSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 336.44, ALogP 3.49, HBA 4, HBD 0, PSA 32.78, QED 0.62
Compound (SMILES): O=c1cccccc1OCc1ccccc1C(F)(F)F
InChIKey: CLJSXMYYNNVWLB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA-I incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 280.25, ALogP 3.64, HBA 2, HBD 0, PSA 26.3, QED 0.86
Compound (SMILES): CCN1CCC(NC(=O)c2ccc(OCc3c(C)noc3C)c(OC)c2)CC1
InChIKey: OMYHFYBKBHLXKI-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Antagonist activity at TLR8 in HEK-Blue hTLR8 cells assessed as inhibition of TL8-506 induced NF-kappaB activation preincubated with compound for 1 hrs followed by TL8-506 addition and measured after 24 hrs by Quanti-blue reagent based SEAP reporter assay
Measurement: IC50 = 402 nM (pChEMBL 6.400000095367432)
Descriptors: MW 387.48, ALogP 3.09, HBA 6, HBD 1, PSA 76.83, QED 0.79
Compound (SMILES): Cn1c(=O)ccc2c(Nc3ccc(CP(=O)(O)O)cc3)ccnc21
InChIKey: XVEWQEFPRYMFRZ-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ECD-His-tagged human recombinant ENPP1 using 2',3'-cGAMP as substrate preincubated with enzyme for 15 mins followed by substrate addition and incubated in R1 reaction buffer for 1 hr and treated in R2 reaction buffer for 1 hr measured at pH 7.5 by luminescence based analysis
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 345.3, ALogP 2.35, HBA 5, HBD 3, PSA 104.45, QED 0.63
Compound (SMILES): CCn1nccc1-c1cc(-c2nnc(C)s2)c2cnn(-c3ccc(F)cc3)c2n1
InChIKey: XMCYZEQLTBIZDS-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of PDE11A4 (unknown origin) using cAMP as substrate
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 405.46, ALogP 4.27, HBA 8, HBD 0, PSA 74.31, QED 0.45
Compound (SMILES): COc1cccc2c1N(C[C@H]1CCCN1C)CC2
InChIKey: MIGZFXOEZCLYFF-CYBMUJFWSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-Hydroxy-DPAT from human 5-HT-1A receptor incubated for 90 mins by microbeta2 microplate counter based radioligand binding assay
Measurement: IC50 = 211.41 nM (pChEMBL 6.670000076293945)
Descriptors: MW 246.35, ALogP 2.15, HBA 3, HBD 0, PSA 15.71, QED 0.81
Compound (SMILES): O=C(NO)c1ccc(CN2CN(c3ccccc3)C3(CCN(C(=O)c4cccnc4)CC3)C2=O)cc1
InChIKey: PYGBKVMUDQGWPV-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged human full length recombinant HDAC6 (1 to 1215 residues) expressed in Sf9 insect cells using Fluor-de-Lys green as substrate preincubated with compound for 60 mins followed by substrate addition and measured after 25 mins by multilabel plate reader analysis
Measurement: IC50 = 27.7 nM (pChEMBL 7.559999942779541)
Descriptors: MW 485.54, ALogP 2.68, HBA 6, HBD 2, PSA 106.08, QED 0.43
Compound (SMILES): O=C1CN(C(=O)Cc2cc(I)c(Oc3ccc(O)cc3)c(I)c2)CCN1
InChIKey: XLHLBBIWLNSNFQ-UHFFFAOYSA-N
Target: Proliferating cell nuclear antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P12004
Assay: Inhibition of N-terminal 6His-tagged recombinant PCNA (unknown origin) extracted from Escherichia coli BL21 (DE3) by fluorescence based analysis
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 578.14, ALogP 2.89, HBA 4, HBD 2, PSA 78.87, QED 0.55
Compound (SMILES): C=CCc1c(C)nc(-c2ccccc2)nc1N(C)c1ccc(C(=O)O)cc1F
InChIKey: FJHYIWKMKYXTQL-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2/Retinoic acid receptor RXR-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P43354
Assay: Activation of Nurr1-RXRalpha (unknown origin) heterodimer transfected in HEK293 cells co-transfected with pcDNA3 incubated for 16 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 377.42, ALogP 4.79, HBA 4, HBD 1, PSA 66.32, QED 0.63
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCCN(C4CCCCC4)CC3)nc2cc1OCCCN1CCCCC1
InChIKey: OYPALBAZXUWBBS-UHFFFAOYSA-N
Target: Chromodomain-helicase-DNA-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14646
Assay: Antagonist activity at N-terminal His-tagged human CHD1 (268 to 443 resideus) extracted from Escherichia coli Rosetta2 BL21(DE3)pLys using H3K4me2 biotinylated bait peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 621.91, ALogP 6.02, HBA 9, HBD 1, PSA 69.23, QED 0.3
Compound (SMILES): CCN(CC)c1ccc2cc(C(=O)NCCC[Se]C#N)c(=O)oc2c1
InChIKey: HFRNZNJSFMZOAA-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of NDM-1 (unknown origin) using nitrocefin as substrate by colorimetric assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 406.34
Compound (SMILES): CCOc1ccc2c(c1)CCN(C[C@@H](O)CNC(=O)c1ccnc(NC3CCC3)c1)C2
InChIKey: PKOWVIKPZYHSMQ-NRFANRHFSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of MTA by fluorescence anisotropy peptide displacement assay
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 424.55, ALogP 2.59, HBA 6, HBD 3, PSA 86.72, QED 0.57
Compound (SMILES): Nc1c(OCc2ccc(Br)cc2)ccc2c(C(F)(F)F)cc(=O)oc12
InChIKey: NFISJPRYYJDJPW-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at DHT-induced Androgen receptor in human LNCaP cells transfected with ARR2PB-eGFP incubated for 3 days
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 414.18, ALogP 4.74, HBA 4, HBD 1, PSA 65.46, QED 0.5
Compound (SMILES): O=C([C@@H]1CCNC[C@H]1c1ccccc1)N1CCC(O)(Cn2cnc3ccccc3c2=O)CC1
InChIKey: IAKXMEQQBWHCLH-IRLDBZIGSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of N-terminal double his-tagged catalytic domain human USP7 (208 to 560 residues) expressed in Escherichia coli BL21 (DE3) pLysS cells incubated for 30 mins followed by substrate addition by FLINT assay
Measurement: Ki = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 446.55, ALogP 2.14, HBA 6, HBD 2, PSA 87.46, QED 0.64
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCCN2Cc2ccc3nc(C)oc3c2)c1
InChIKey: ATHNNHFRBNSXFT-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R by FLIPR assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 402.46, ALogP 3.29, HBA 7, HBD 0, PSA 80.29, QED 0.52
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N[C@@H](Cc1ccccc1)Cn1c[n+](Cc2ccc(Br)cc2)c2ccccc21.[Br-]
InChIKey: FZFCTTVBTQBZER-YCBFMBTMSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) incubated for 60 mins by luminescence based ADP-Glo kinase assay
Measurement: IC50 = 338.25 nM (pChEMBL 6.46999979019165)
Descriptors: MW 676.48, ALogP 8.21, HBA 2, HBD 2, PSA 49.94, QED 0.13
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCCCNC(=O)O[C@@H]2C[C@H](C)C=C3C=C[C@@H](C)[C@@H](CC[C@@H](O)C[C@@H](C)CC(=O)O)[C@@H]32)C(C)(C)C)cc1
InChIKey: WXZKVNCGUOMMGQ-HGTMJBOISA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of HMG-CoA Reductase (unknown origin)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 976.34, ALogP 8.88, HBA 10, HBD 6, PSA 207.49, QED 0.05
Compound (SMILES): COc1ccccc1[C@H](Cn1c(=O)n([C@H]2C[C@@H](C(=O)O)C2)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1
InChIKey: ZRAGAYUABZPLPT-SVMVAKDDSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of recombinant human ACC1 using acetyl-Co A as substrate incubated for 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 581.65, ALogP 4.17, HBA 11, HBD 1, PSA 135.02, QED 0.31
Compound (SMILES): CSCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)/C=C/c1ccccc1
InChIKey: PULONUWTGIPXDA-VCVRMXLYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate incubated for 1.5 hrs by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.52, ALogP 2.67, HBA 4, HBD 2, PSA 75.27, QED 0.46
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccco1)C(=O)N[C@H](C=O)Cc1ccccc1
InChIKey: ULEOUHXZKICGOR-IRXDYDNUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate incubated for 1.5 hrs by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.42, ALogP 2.35, HBA 4, HBD 2, PSA 88.41, QED 0.68
Compound (SMILES): Cc1csc(NC(=O)c2cc(OC3CCCC3)c3sccc3n2)n1
InChIKey: JZIDPEUOLPFWIJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 expressed in HEK293-A assessed as inhibition of glutamate induced-calcium mobilization preincubated with compound for 140 secs followed by treated with glutamate EC20 for 125 sec and treated with glutamate EC80 for 90 sec by Fluo-4 AM dye based fluorescence assay relative to glutamate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.48, ALogP 4.63, HBA 6, HBD 1, PSA 64.11, QED 0.74
Compound (SMILES): COc1cccc(N2NC(=O)C(=Cc3cc(Br)cc([N+](=O)[O-])c3)C2=O)c1
InChIKey: VRFYPGFLSZODIQ-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of recombinant hexahistidine-tagged ALKBH5 (66 to 292 residues) (unknown origin) extracted from Escherichia coli BL21 (DE3) using (5'FAM-d(CAT)r(GGm6ACA)d(TATGT)-3'BHQ1) as substrate preincubated with compound followed by substrate addition and measured after 1 hrs by MazF RNA endonuclease digestion based microplate reader analysis
Measurement: IC50 = 5608 nM (pChEMBL 5.25)
Descriptors: MW 418.2, ALogP 2.83, HBA 5, HBD 1, PSA 101.78, QED 0.36
Compound (SMILES): C=CC(=O)N1CCc2c(nc(OC)nc2N2CC[C@@H](Nc3ncc(Cl)c(OC)n3)C2)C1
InChIKey: HTYUAUPLELMKSB-GFCCVEGCSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/Cyclin K (unknown origin) using pS7-CTD peptide and ATP as substrate incubated for 120 mins by ADP-Glo reagent based luminescence analysis
Measurement: IC50 = 157.1 nM (pChEMBL 6.800000190734863)
Descriptors: MW 445.91, ALogP 1.7, HBA 9, HBD 1, PSA 105.6, QED 0.66
Compound (SMILES): CC(Cc1nsc(NC(=O)c2cc(-c3cccc(C(F)(F)F)c3)oc2C)n1)=C(F)F
InChIKey: NCBKJBNGVNPTOI-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at Androgen receptor in human LNCaP cells transfected with ARR2PB-eGFP incubated for 3 days by synergy H1 microplate reader analysis
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 443.4, ALogP 6.09, HBA 5, HBD 1, PSA 68.02, QED 0.48
Compound (SMILES): O=C(c1cccc2ccccc12)N1CCN(c2ccc(Cl)cc2)CC1
InChIKey: FBTADYQSLZTDBP-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL overexpressing HEK293T cell membrane using 4-NPA as substrate preincubated for 30 mins followed by substrate addition and measured every 1 min for 30 mins by absorption based analysis
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 350.85, ALogP 4.46, HBA 2, HBD 0, PSA 23.55, QED 0.68
Compound (SMILES): CS(=O)(=O)c1cccc(NC(=O)c2cc(C(F)(F)F)cnc2Oc2ccc(F)cc2F)c1
InChIKey: VPPDWCNUUYXXNY-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of Nav1.8 (unknown origin) over expressed in HEK cells assessed as reduction in deltamethrin-stimulated channel activation by FLIPR assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 472.39, ALogP 4.83, HBA 5, HBD 1, PSA 85.36, QED 0.54
Compound (SMILES): Cn1c(-c2ccc3c(c2O)CC3)nnc(N[C@@H]2CCCN(CCO)C2)c1=O
InChIKey: FKXGTCHEAXRALX-CYBMUJFWSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human THP-1 cells assessed as inhibition of nigericin-induced pyroptosis measured after 24 hrs by resazurin staining based analysis
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 371.44, ALogP 0.52, HBA 8, HBD 3, PSA 103.51, QED 0.7
Compound (SMILES): Cn1cc(-c2cnc(N)c(C(=O)N[C@H]3CCC[C@@H]3OCc3ccc(-c4ccc5c(c4)CC[C@H]5N4CCN(CCO)CC4)cc3)c2)cn1
InChIKey: HCSBCYBDUWUOCM-XFQWPLCWSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of N-terminal GST-fused recombinant human MerTk cytoplasmic domain (528 to end residues) expressed in baculovirus expression system using biotin-labeled TK and ATP as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 635.81, ALogP 4.2, HBA 9, HBD 3, PSA 121.77, QED 0.24
Compound (SMILES): Nc1c(Cl)cc(C(=O)NC2CCN(CCC(=O)NCCOCCOCCNC(=O)CCC(=O)NCCOCCOCCNC(=O)CCN3CCC(NC(=O)c4cc(Cl)c(N)c5c4OCC5)CC3)CC2)c2c1CCO2
InChIKey: USDOBNLOIZUHBJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at full-length human 5-HT4R stably expressed in HEK293 cells assessed as increase in intracellular cAMP level incubated for 30 mins under dark condition by reporter gene assay
Measurement: EC50 = 4.71 nM (pChEMBL 8.329999923706055)
Descriptors: MW 1078.11
Compound (SMILES): CC(=O)NCCNCc1cccc(-c2nc3ccc(-c4ccc(F)c(Cl)c4)c(C)c3[nH]2)c1
InChIKey: MSGMPUWFCCQVKO-UHFFFAOYSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Inhibition of human VISTA assessed as dissociation constant by Surface plasmon resonance (SPR) analysis
Measurement: Kd = 948 nM (pChEMBL 6.019999980926514)
Descriptors: MW 450.95, ALogP 5.22, HBA 3, HBD 3, PSA 69.81, QED 0.34
Compound (SMILES): CC(C)C[C@H](NC(=O)C1CCOCC1)C(=O)N[C@H](C=O)Cc1ccccc1
InChIKey: ZKZHJKNXJDDJND-OALUTQOASA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate incubated for 1.5 hrs by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.48, ALogP 1.87, HBA 4, HBD 2, PSA 84.5, QED 0.65
Compound (SMILES): O=C(NCc1cccnc1)c1cnc(COCc2ccc(F)c(F)c2)cn1
InChIKey: DFRXRGBPBSNHGP-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Negative allosteric modulation of human GluN1/GluN2A expressed in T-REx-CHO-K1 cells by fluorometric calcium mobilization assay
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 370.36, ALogP 2.8, HBA 5, HBD 1, PSA 77, QED 0.69
Compound (SMILES): O=c1[nH]c(N2CCC3(CC2)CC(O)C3)nc2cc(OCC3CC3)cc(F)c12
InChIKey: YGFAIPYQBLOYLU-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Inhibition of PARP14 (unknown origin) incubated for 1 hr by ELISA
Measurement: IC50 = 4.99 nM (pChEMBL 8.300000190734863)
Descriptors: MW 373.43, ALogP 2.59, HBA 5, HBD 2, PSA 78.45, QED 0.86
Compound (SMILES): CC(C)(CN1CCCCCCc2ccccc2-c2nc(ccc2C(F)(F)F)NS(=O)(=O)c2cccc1n2)C(=O)O
InChIKey: WBGXCUUYZVPJQY-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of CFTR F508del mutant (unknown origin)
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 576.64, ALogP 6, HBA 6, HBD 2, PSA 112.49, QED 0.39
Compound (SMILES): CCOC(=O)Cn1c2ccccc2c(=O)c2cc(OC)c(C)c(C)c21
InChIKey: NXQSLMLMMIJMTL-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Binding affinity to His-tagged STING (unknown origin) incubated for 3 hrs by HTRF assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 339.39, ALogP 3.34, HBA 5, HBD 0, PSA 57.53, QED 0.54
Compound (SMILES): CC1=CCC2CC1C(c1ccccc1)NC2(C)C
InChIKey: LPTMXATZYIPGPK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in HEK293 cells assessed inhibition of epibatidine-induced calcium flux preincubated for 10 mins followed by epibatidine addition by FLIPR Calcium-6 assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 241.38, ALogP 4.08, HBA 1, HBD 1, PSA 12.03, QED 0.73
Compound (SMILES): Nc1c(Cl)cc(C(=O)NC2CCN(CCC(=O)NCCOCCOCCNC(=O)Nc3ccc(NC(=O)NCCOCCOCCNC(=O)CCN4CCC(NC(=O)c5cc(Cl)c(N)c6c5OCC6)CC4)cc3)CC2)c2c1CCO2
InChIKey: CHZDEKIVAKJTMK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at full-length human 5-HT4R stably expressed in HEK293 cells assessed as increase in intracellular cAMP level incubated for 30 mins under dark condition by reporter gene assay
Measurement: EC50 = 10.47 nM (pChEMBL 7.980000019073486)
Descriptors: MW 1156.18
Compound (SMILES): Cc1nc(NC(=O)CN)sc1-c1cnc(Cl)c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1.Cl
InChIKey: VTZJKFKNWRSSPL-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of human recombinant VPS34 by TR-FRET assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 494.04, ALogP 4.16, HBA 7, HBD 3, PSA 127.07, QED 0.44
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(Nc2ccc(N3CCS(=O)(=O)CC3)c(C#N)c2)ncc1-c1cccnc1
InChIKey: YVNBFMZPRBYOLU-HWKANZROSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase assessed as reduction in biotin-dUTP incorporation in cDNA preincubated with compound for 1 hr in presence of biotin-labeled dNTPs by ELISA
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 577.67, ALogP 5.33, HBA 10, HBD 1, PSA 144.89, QED 0.29
Compound (SMILES): CN(C)C1CCC(F)(c2nc3c(c(=O)n(CCCO)c(=O)n3C)n2Cc2ccc(Cl)cc2)CC1
InChIKey: NOHPNQSEGGLROQ-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of human TRPC5 expressed in HEK293 cells assessed as reduction in englerin A stimulated Ca2+ influx by FLIPR assay
Measurement: IC50 = 1686 nM (pChEMBL 5.769999980926514)
Descriptors: MW 492, ALogP 2.65, HBA 8, HBD 1, PSA 85.29, QED 0.55
Compound (SMILES): CC(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(N)=O)[C@@H](C)O
InChIKey: KUPKJLDMJOQKBH-VWLPIEPWSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) pre-incubated for 20 min followed by 32P-ATP addition and measured after 2 hrs
Measurement: IC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 1059.28
Compound (SMILES): C[C@@](Oc1ccc(-c2cc3ccccc3c3ccccc23)cc1)(C(=O)O)c1ccccc1
InChIKey: UHISJHCLEDXJJL-LJAQVGFWSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Partial agonist activity at human PPARalpha transiently transfected in HepG2 cells assessed as transactivation incubated for 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 418.49, ALogP 7.04, HBA 2, HBD 1, PSA 46.53, QED 0.31
Compound (SMILES): Cc1ccc(NC2=C(c3ccccc3)C(=O)N(Cc3ccccc3)C2=O)cc1
InChIKey: UTMXKNNSIZCCTO-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at GST-tagged LXRalpha LBD (unknown origin) measured after 6 hrs in presence of fluorescein-TRAP220/DRIP-2 by TR-FRET assay
Measurement: EC50 = 825 nM (pChEMBL 6.079999923706055)
Descriptors: MW 368.44, ALogP 4.39, HBA 3, HBD 1, PSA 49.41, QED 0.68
Compound (SMILES): O=c1cccccc1S
InChIKey: DNBQDZRBEGFUEA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of wild-type human CA-II using p-nitrophenylacetate as substrate preincubated for 15 mins followed by substrate addition measured for 20 mins by absorbance based assay
Measurement: Ki = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 138.19, ALogP 1.34, HBA 2, HBD 1, PSA 17.07, QED 0.54
Compound (SMILES): CC(=O)N1CCC(COc2cc(F)c3c(=O)[nH]c(N4CC5(CCN(C(=O)C6CC6)CC5)C4)nc3c2)CC1
InChIKey: LQJJPKUJXOCAOG-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Inhibition of PARP14 (unknown origin) incubated for 1 hr by ELISA
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 511.6, ALogP 2.54, HBA 6, HBD 1, PSA 98.84, QED 0.66
Compound (SMILES): O=C(c1ccccc1)c1cc(C(=O)N2CCCCC2)cc2cccn12
InChIKey: NJFJLRMRDZBYGD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O94759
Assay: Inhibition of TRPM2 channel (unknown origin) in doxycycline-inducible human HEK-293T cells assessed as inhibition of ADPR activated current by measuring inhibition rate at +80 mV to -80 mV at 1 uM by whole-cell patch clamp electrophysiology relative to control
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 332.4, ALogP 3.8, HBA 3, HBD 0, PSA 41.79, QED 0.68
Compound (SMILES): C#CCCCOc1c(CN2CCN(Cc3ccccc3)CC2)cc(-c2cc(=O)c3ccccc3o2)cc1OC
InChIKey: XCQXJBIRRORJNV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant AChE (unknown origin) preincubated for 30 mins followed by substrate addition by DTNB reagent based Ellman's method
Measurement: IC50 = 5810 nM (pChEMBL 5.239999771118164)
Descriptors: MW 522.65, ALogP 5.58, HBA 6, HBD 0, PSA 55.15, QED 0.2
Compound (SMILES): C=C1C(=O)OCC1C(O)c1cn(S(=O)(=O)c2ccc(Br)cc2)c2ccc(Cl)cc12
InChIKey: MRMNOLVPHGLLAI-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) extracted from Escherichia coli BL21 (DE3) using H3K4me2 peptide as substrate in presence of FAC by Amplex Red assay
Measurement: IC50 = 1154 nM (pChEMBL 5.940000057220459)
Descriptors: MW 496.77, ALogP 4.06, HBA 6, HBD 1, PSA 85.6, QED 0.43
Compound (SMILES): CCCCCCCCCc1cc(OCc2ccccc2)cc(=O)[nH]1
InChIKey: MBKVFBURCRJHGR-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in HTLA cells co-expressing GPR84-tango plasmid assessed as beta-arrestin recruitment incubated for 30 mins by PRESTO-Tango assay
Measurement: EC50 = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 327.47, ALogP 5.25, HBA 2, HBD 1, PSA 42.09, QED 0.57
Compound (SMILES): COC(=O)c1ccc(/C=C/c2n[nH]c3cc(-c4cc(OC)cc(OC)c4)ccc23)cc1
InChIKey: BMHASHHGWXKONM-IZZDOVSWSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 using KKKSPGEYVNIEFG as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by scintillation counter analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 414.46, ALogP 5.2, HBA 5, HBD 1, PSA 73.44, QED 0.44
Compound (SMILES): COc1ccc2c(C(=O)c3cc(OC)c(OC)c(OO)c3)cn(S(=O)(=O)c3cccc(/C=C/CC(=O)NO)c3)c2c1
InChIKey: YUOSNLIBMULYRT-FNORWQNLSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 582.59, ALogP 3.9, HBA 11, HBD 3, PSA 162.62, QED 0.1
Compound (SMILES): Cn1ncc(CC(=O)N(C2CCCC2)[C@@H](C(=O)NC23CC(C)(C2)C3)c2ccccc2)c1N1CCCCC1
InChIKey: VNVNCDTZKWFBAV-YTJKGUGLSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2 receptor expressed in HEK293 cells assessed as IP-1 accumulation incubated for 5.5 hrs by HTRF IP-one Gq detection assay
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 503.69, ALogP 4.52, HBA 5, HBD 1, PSA 70.47, QED 0.57
Compound (SMILES): Cc1cc2c(cc1C(=O)/C(Br)=C\c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: XVVBVBVCMXXDPT-FYJGNVAPSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Agonist activity at Gal4-fused full length human RARalpha LBD transfected in HEK293T cells co-transfected with pG5luc reporter and Renilla-luc assessed as transactivation incubated for 12 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 419.1 nM (pChEMBL 6.380000114440918)
Descriptors: MW 455.39, ALogP 6.66, HBA 2, HBD 1, PSA 54.37, QED 0.41
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCC[C@@H]2CO)cc1)Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1
InChIKey: OITILHDVPLSCCZ-RUZDIDTESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 1 hr in presence of ATP by ADP-glo luminescence assay
Measurement: IC50 = 5.78 nM (pChEMBL 8.239999771118164)
Descriptors: MW 588.67, ALogP 2.45, HBA 10, HBD 3, PSA 145.28, QED 0.38
Compound (SMILES): Cc1c(-c2ccc(C(=O)O)cc2)ccc2nc(-c3cccc(CNCCO)c3)[nH]c12
InChIKey: HJVAYAQZSORRMA-UHFFFAOYSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Inhibition of human VISTA assessed as dissociation constant by Surface plasmon resonance (SPR) analysis
Measurement: Kd = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 401.47, ALogP 3.99, HBA 4, HBD 4, PSA 98.24, QED 0.35
Compound (SMILES): CCOc1cc(F)c2c(=O)[nH]c(NCC3CCOCC3)nc2c1
InChIKey: JYMSTYKPFXPBGF-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Inhibition of PARP14 (unknown origin) incubated for 1 hr by ELISA
Measurement: IC50 = 9.18 nM (pChEMBL 8.039999961853027)
Descriptors: MW 321.35, ALogP 2.3, HBA 5, HBD 2, PSA 76.24, QED 0.88
Compound (SMILES): O=c1[nH]c(NCC2CCN(Cc3ccccn3)CC2)nc2cc(OCC3CC3)cc(F)c12
InChIKey: FTRARHYRGBAMBT-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Inhibition of PARP14 (unknown origin) incubated for 1 hr by ELISA
Measurement: IC50 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 437.52, ALogP 3.57, HBA 6, HBD 2, PSA 83.14, QED 0.56
Compound (SMILES): Cc1ccc2nc(N3CC(c4cnc(Nc5cnn(C)c5)c(C(N)=O)n4)C3)oc2c1
InChIKey: CBTVIJHTCBQIPA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of N-terminal GST-fused recombinant human MER (528 to 999 residues) extracted from baculovirus expression system preincubated for 30 mins followed by substrate/ATP addition measured after 60 mins by HTRF analysis
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 404.43, ALogP 2.11, HBA 9, HBD 2, PSA 127.99, QED 0.52
Compound (SMILES): Cc1csc(NC(=O)c2cc(O[C@@H]3CCOC3)c3ccncc3n2)n1
InChIKey: MORXINPOAUORAL-LLVKDONJSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 expressed in HEK293-A assessed as inhibition of glutamate induced-calcium mobilization preincubated with compound for 140 secs followed by treated with glutamate EC20 for 125 sec and treated with glutamate EC80 for 90 sec by Fluo-4 AM dye based fluorescence assay relative to glutamate
Measurement: IC50 = 2041.74 nM (pChEMBL 5.690000057220459)
Descriptors: MW 356.41, ALogP 2.81, HBA 7, HBD 1, PSA 86.23, QED 0.77
Compound (SMILES): COc1cc2ncc3c4c2c(oc2ccccc2n4c(=O)n3C)c1-c1cnn(C)c1
InChIKey: IWIYXFFYFSYNOH-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM (unknown origin)
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 399.41, ALogP 3.49, HBA 8, HBD 0, PSA 79.49, QED 0.45
Compound (SMILES): CC(=O)Nc1cccc(-n2cc(NC(=O)Nc3cccc4ccccc34)cn2)c1
InChIKey: OCVLWMQAYCEEJZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ATF2 as substrate incubated for 60 mins by PamQuinase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 385.43, ALogP 4.63, HBA 4, HBD 3, PSA 88.05, QED 0.48
Compound (SMILES): COc1nc(-c2cccc(-c3ccccc3)c2C)ccc1CNc1ccc(CC(=O)Nc2ccccc2N)cc1
InChIKey: HQIMPTHZVUGSBO-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 528.66, ALogP 7.11, HBA 5, HBD 3, PSA 89.27, QED 0.18
Compound (SMILES): Cc1cc(C)c2cc(C(=O)NCc3ccc(NS(C)(=O)=O)cc3)[nH]c2c1
InChIKey: SBXBCWAQEDVYIM-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: Inhibition of Trypanosoma cruzi CYP51
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.46, ALogP 3.09, HBA 3, HBD 3, PSA 91.06, QED 0.64
Compound (SMILES): CCCCCNNC(=O)c1ccc(CN(CC(=O)NCc2ccccc2)C(=O)c2ccc(N(C)C)cc2)cc1
InChIKey: ZBCFZPLXMRZCKM-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged full length recombinant human HDAC6 (1 to 1215 end residues) expressed in sf9 cells using ZMAL (Z-Lys(Ac)-AMC as fluorogenic substrate preincubated with compound for 60 mins followed by substrate addition and measured after 90 mins by fluorescence based microplate reader analysis
Measurement: IC50 > 3330 nM (pChEMBL 5.478000164031982)
Descriptors: MW 529.69, ALogP 4.14, HBA 5, HBD 3, PSA 93.78, QED 0.22
Compound (SMILES): C[C@H](C(=O)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C(C)(C)C(=O)C(C#N)=C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: KKFHFCSOZNBWPN-ILIWSFMVSA-N
Target: Interferon regulatory factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15306
Assay: Inhibition of IRF4 (unknown origin) incubated for 1 hr by fluorescence polarization assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 395.54, ALogP 5.16, HBA 3, HBD 1, PSA 78.16, QED 0.66
Compound (SMILES): Cc1cc(-c2c(C)noc2C)cc(Cl)c1Nc1ccsc1C(=O)O
InChIKey: IRSHUEQMEAGAIK-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of N-terminal truncated FTO demethylation (unknown origin) using 5'-ATTGCCATTCTCGATAGG(dm6A)TCCGGTCAAACCTAGACGAA-3' ssDNA template incubated for 2 hrs by PAGE-based assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 362.84, ALogP 5.42, HBA 5, HBD 2, PSA 75.36, QED 0.65
Compound (SMILES): N#CC(C#N)=Cc1cc2cc(-c3ccc(C(=O)O)cc3)ccc2[nH]c1=O
InChIKey: AEJBDQGNGSKVQG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2-PTP domain (unknown origin)
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 341.33, ALogP 3.32, HBA 4, HBD 2, PSA 117.74, QED 0.71
Compound (SMILES): CCOC(=O)[C@@H](CCC(=O)NCCCNCCCCNCCCN)NC(=O)[C@@H](NC(=O)CNC(=O)/C=C/c1ccc(O)c(OC)c1)C(C)C
InChIKey: ACGRLJAKMJJUQS-WAOLSKJASA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Agonist activity at human NOD2 expressed in HEK-Blue hNOD1 incubated for 18 hrs
Measurement: EC50 = 8636 nM (pChEMBL 5.059999942779541)
Descriptors: MW 691.87, ALogP 0.31, HBA 11, HBD 8, PSA 222.24, QED 0.04
Compound (SMILES): CC(C)Oc1ccn2c(-c3cccc(N[C@H]4CNCC[C@@H]4F)n3)cnc2c1
InChIKey: RDBXDKAXTSZQAP-RDJZCZTQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by manual patch-clamp assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 369.44, ALogP 3.3, HBA 6, HBD 2, PSA 63.48, QED 0.72
Compound (SMILES): O[C@H]1CC[C@@H](N[C@H]2CCC[C@@H]2c2ccc(Cl)c(Cl)c2)CC1
InChIKey: HXDMWUWMEMYULD-OEUWWYETSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET (unknown origin) expressed in Jump In T-REx HEK293 cells assessed as decrease in norepinephrine-induced cellular response preincubated for 1 hr followed by norepinephrine stimulation measured for 30 mins by TRACT assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 328.28, ALogP 4.52, HBA 2, HBD 2, PSA 32.26, QED 0.85
Compound (SMILES): CN(C)C1CCN(Cc2ccc(-c3cn([C@H]4CC[C@H](O)CC4)c4nc(Nc5cc(C(F)(F)F)cc(C(F)(F)F)c5)ncc34)cc2)CC1
InChIKey: QIJKVSCXHKFKGC-QVYRIUEQSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin) by microcapillary electrophoresis (MCE) assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 660.71, ALogP 7.88, HBA 7, HBD 2, PSA 69.45, QED 0.2
Compound (SMILES): COc1cc2c(=O)c3cc(Cl)cc(CC(=O)O)c3[nH]c2c(C)c1C
InChIKey: DIVNNDUHKVIPRE-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Binding affinity to His-tagged STING (unknown origin) incubated for 3 hrs by HTRF assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 345.78, ALogP 3.59, HBA 3, HBD 2, PSA 79.39, QED 0.71