lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1cccc2ncn(Cc3ccccc3N3CCOCC3)c(=O)c12)c1cc(Cl)c(O)c(Cl)c1
InChIKey: WZDQFKAHFLUNMB-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 525.39, ALogP 4.55, HBA 7, HBD 2, PSA 96.69, QED 0.4
Compound (SMILES): Cc1ccc(COC(=O)N2CCCC(c3cccc(OC(C)(C)C(=O)O)c3)C2)cc1
InChIKey: BJVQXLPUPDYQOJ-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of N-terminal His6-tagged full-length recombinant beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 DE3/N-terminal FAM tagged BCL9 HD2(350 to 375 residues) (unknown origin) protein-protein interaction assessed as inhibition constant incubated for 3 hrs by competitive fluorescence polarization assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 411.5, ALogP 4.75, HBA 4, HBD 1, PSA 76.07, QED 0.74
Compound (SMILES): COc1cc(Cl)ccc1C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: KWQSQNAKUNBNRF-UHFFFAOYSA-N
Target: GPR27-V2 (CHIMERIC PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at CLuc-tagged human GPR27-V2 expressed in HEK293 cells incubated for 10 mins by beta-arrestin 2 recruitment based firefly luciferase complementation assay
Measurement: EC50 = 977.24 nM (pChEMBL 6.010000228881836)
Descriptors: MW 416.89, ALogP 4.4, HBA 4, HBD 2, PSA 84.5, QED 0.62
Compound (SMILES): Cc1cn(C2=CCC3C4CC=C5C[C@@H](NC(=O)c6ccc([N+](=O)[O-])cc6)CC[C@]5(C)C4CC[C@]23C)cn1
InChIKey: GSBQZSNXUHGJID-DDKODCSJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 500.64, ALogP 6.31, HBA 5, HBD 1, PSA 90.06, QED 0.3
Compound (SMILES): O=C(CNc1ncnc2sc3c(c12)CCCC3)NN=Cc1ccc(Cl)c(Cl)c1
InChIKey: FEPONKQKKYRXCY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of sheep COX-1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 434.35, ALogP 4.44, HBA 6, HBD 2, PSA 79.27, QED 0.46
Compound (SMILES): CC(C)c1cc(F)cc(C(C)C)c1NC(=O)N=[S+](N)([O-])c1ccccc1-c1ccccc1
InChIKey: FHPBYUUZRURESX-UHFFFAOYSA-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 reduction in IL-1beta production
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 453.58, ALogP 6.67, HBA 2, HBD 2, PSA 90.54, QED 0.42
Compound (SMILES): CC(C)(C)c1ccc(-c2nnc(SCc3cc(=O)n4c(c3C3CC3)SCC4C(=O)O)o2)cc1
InChIKey: ODEUTUCXZPLQQM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incubated for 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 483.62, ALogP 5.1, HBA 8, HBD 1, PSA 98.22, QED 0.48
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(Cl)c(C(=O)Nc4ccccc4Cl)c3)nc3c2cnn3C2CCOCC2)n[nH]1
InChIKey: CHSGWBRSHHLTRA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 (unknown origin) incubated for 1 hr by FRET assay
Measurement: IC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 592.49, ALogP 6.12, HBA 9, HBD 4, PSA 134.67, QED 0.17
Compound (SMILES): COc1nnc(NC(=O)c2cc(CO)ncc2-c2c(F)cccc2OC)s1
InChIKey: SRYLNDDPQLSFPL-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.4, ALogP 2.5, HBA 8, HBD 2, PSA 106.46, QED 0.67
Compound (SMILES): O=C(NCc1ccc(C(F)(F)F)nc1N1CCC(Cc2ccccc2)CC1)Nc1cccc2c1ccc(=O)n2CCO
InChIKey: VLGOREHEOOEDMA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin induced intracellular Ca2+ ions by fluorometric imaging plate reader analysis
Measurement: IC50 = 1.02 nM (pChEMBL 8.989999771118164)
Descriptors: MW 579.62, ALogP 5.19, HBA 6, HBD 3, PSA 99.49, QED 0.27
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(Nc2ccc(OC)nn2)cc1Nc1nccc(-c2ncc(F)cn2)c1OC
InChIKey: GVYHJFDXNZQFTO-FIBGUPNXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Displacement of fluorescein-labeled kinase tracer from His-TVMV-TYK2 JH2 (575 to 869 residues) (unknown origin) measured after 90 mins by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 478.45, ALogP 2.12, HBA 12, HBD 3, PSA 161.85, QED 0.34
Compound (SMILES): O=C(O)Cc1cccc(-c2ccc(OCc3c(-c4ccccc4OC(F)(F)F)noc3C3CC3)cc2)c1
InChIKey: ZRMZSNBNJVHMKX-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) using fluorescein-coactivator peptide incubated for 3 hrs by TR-FRET assay
Measurement: EC50 = 1574 nM (pChEMBL 5.800000190734863)
Descriptors: MW 509.48, ALogP 6.99, HBA 5, HBD 1, PSA 81.79, QED 0.26
Compound (SMILES): CCN1CCN(CCCOc2cc3nccc(Oc4c(F)cc(NC(=O)NN5C(=O)CSC5c5ccc(F)cc5F)cc4F)c3cc2OC)CC1
InChIKey: CTSDMCNSBRVZGJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) by kinome scan assay
Measurement: IC50 = 4.32 nM (pChEMBL 8.369999885559082)
Descriptors: MW 728.77, ALogP 6.31, HBA 9, HBD 2, PSA 108.5, QED 0.13
Compound (SMILES): COC(=O)/C(C#N)=C/c1cn(CC(=O)Nc2cccnc2)c2ccccc12
InChIKey: NVTNTFXWYMFPMF-NTEUORMPSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Inhibition of MCT1 transport activity in human A549 cells using 3-BP as substrate assessed as reduction in intracellular 3-BP level by measuring increase in cell viability incubated for 72 hrs by MTT assay
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 360.37, ALogP 2.75, HBA 6, HBD 1, PSA 97.01, QED 0.43
Compound (SMILES): O=C(c1cccc2c1OCCO2)n1nc(-c2ccccn2)cc1NCc1ccc(Cl)s1
InChIKey: SCFLNBUTLQOCTK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S-2238 as chromogenic substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by absorbance based assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 452.92, ALogP 4.73, HBA 8, HBD 1, PSA 78.27, QED 0.47
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc4c(cc3OC)N(C(=O)CN3CCOCC3)CC4)nc2N1Cc1cccs1
InChIKey: KZQUEDZXRXCNKM-JOCHJYFZSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 1.34 nM (pChEMBL 8.869999885559082)
Descriptors: MW 577.71, ALogP 3.27, HBA 10, HBD 1, PSA 103.37, QED 0.43
Compound (SMILES): Cn1ncc2c(NCC3(F)CCC3)nc(NC[C@H](N)c3ccccc3)nc21
InChIKey: QLVHRWHDKMWKAI-HNNXBMFYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 369.45, ALogP 2.78, HBA 7, HBD 3, PSA 93.68, QED 0.59
Compound (SMILES): CC(C)(CO)NCc1cnc2c(N3CCc4c(-c5ccccc5)cccc43)ncnc2c1
InChIKey: CZQOYRCWBPWJJP-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 incubated for 105 mins by HTRF assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 425.54, ALogP 4.25, HBA 6, HBD 2, PSA 74.17, QED 0.48
Compound (SMILES): Nc1cccc(NC2CCC(=O)NC2=O)c1
InChIKey: HWWKOVGSUZFLBU-UHFFFAOYSA-N
Target: Zinc finger protein Aiolos (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKT9
Assay: Induction of ePL tagged Aiolos degradation in human DF15 cells incubated for 4 hrs by luminescence based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 219.24, ALogP 0.49, HBA 4, HBD 3, PSA 84.22, QED 0.5
Compound (SMILES): O=C(CCCCc1cc(C(F)(F)F)c(=O)[nH]n1)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIKey: MWKPIRPFTXCPRL-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase TIPARP (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z3E1
Assay: Displacement of biotinylated RBN011147 probe from PARP7 (unknown origin) preincubated for 1 hr followed by probe addition and measured after 1.5 hrs by electrochemiluminescent assay
Measurement: IC50 = 0.288 nM (pChEMBL 9.539999961853027)
Descriptors: MW 478.4, ALogP 2.66, HBA 6, HBD 1, PSA 95.08, QED 0.51
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCON=C(N)N)NC(=O)[C@@H](N)CCON=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: IJDVJFDIZHGCCP-AUUFLVQBSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Binding affinity to human NTSR1 transfected in HEK293 cells assessed as inhibition constant incubated for 60 mins in the presence of [Leu3H]NT(8-13) by radioligand competition binding assay
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 820.95, ALogP -2.44, HBA 12, HBD 11, PSA 367.52, QED 0.02
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)N[C@H]2CCN(c3cccc([N+](=O)[O-])n3)C2)cc1
InChIKey: UGISTPKBCRPMAL-LBPRGKRZSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 54.5 nM (pChEMBL 7.260000228881836)
Descriptors: MW 422.49, ALogP 1.2, HBA 7, HBD 3, PSA 143.49, QED 0.37
Compound (SMILES): COc1cc(-c2cncc3[nH]ccc23)cc(OC)c1OC
InChIKey: WKLUZUUEPQOAMT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (K57-E168) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by 5-FAM-labeled (+)-JQJ based FP competition assay
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 284.31, ALogP 3.26, HBA 4, HBD 1, PSA 56.37, QED 0.8
Compound (SMILES): CN1C(=O)c2cccc3c2C1=Cc1ccccc1N3Cc1cccc(C(N)=O)c1
InChIKey: DHQNYFRNSGHDGB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal his-tagged human recombinant BRD4 BD1 (44 to 460 residues) expressed in Escherichia coli using biotinylated H4K5acK8acK12acK16ac peptide as substrate pretreated for 30 mins followed by substrate addition and measured after 30 mins by Alphascreen analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 381.44, ALogP 4.02, HBA 3, HBD 1, PSA 66.64, QED 0.75
Compound (SMILES): Cc1ccc(C(=O)c2cn(Cc3cccc(Br)n3)c3ccccc3c2=O)cc1C
InChIKey: PMSNNPRTOQLSAZ-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Binding affinity to NanoLuc tagged human wild type ACKR3 expressed in HEK293G cells using furimazine as NanoLuc substrate preincubated for 1 hr in dark in presence of (R)-N-(3-(2-fluorophenyl)-2methylallyl)-3,4,5-trimethoxyN-(2-(1-methylpyrrolidin-2yl)ethyl)benzamide followed by substrate addition and measured after 5 mins by NanoBRET competition binding assay
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 447.33, ALogP 5.06, HBA 4, HBD 0, PSA 51.96, QED 0.32
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)c1cc3cc(-c4ccccc4OC)ccc3[nH]1)CC2
InChIKey: IWXPIUFLTHLEQC-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp-mediated multidrug resistance in doxorubicin-resistant human MCF7/ADR cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 incubated for 48 hrs by CCK-8 assay
Measurement: IC50 = 3254 nM (pChEMBL 5.489999771118164)
Descriptors: MW 442.52, ALogP 5.06, HBA 4, HBD 1, PSA 63.79, QED 0.47
Compound (SMILES): COCCn1cc(C(=O)NC[C@@]2(O)CCCC(F)(F)C2)c2c(Cl)cccc21
InChIKey: MFTWCPAPYQQCLJ-GOSISDBHSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Pore Permeation Assay: Agonist-induced pore formation was determined by measuring cellular uptake of YO PRO fluorescence dye in HEK293 transfected with human P2X7 receptor. A HEK293 cell over expressing human P2X7 was harvested using HQTase reagent to detach the cells from T75 cm flask. The harvested cells are centrifuged @1200 rpm for 5 min at room temperature. The viability of cells was determined by Trypan blue dye and the cells are plated @10,000 cell/well in 50 ul volume in a 384W BD Poly lysine coated plate and incubated overnight at 37 C. After overnight incubation, the culture medium was replaced with 35 ul/well assay buffer (5 mM KCl, 0.1 mM CaCl2, 5 mM Glucose, 10 mM HEPES buffer pH7.4 containing 125 mM NaCl. The serial dilution of compounds was performed using Bravo liquid handling instrument and the compounds were added using Bravo to the cell assay plate starting at 2.5 uM with three dilutions for 10 points. The positive control inhibitor compound was added to column 23. The plate was shaken slowly on a plate shaker for 10 seconds. The cells were incubated with the compound for 20 minutes at room temperature. After the incubation period, YO PRO dye (1 uM) along with BzATP (10 uM) were added to cells at 10 ul/well. The plate was centrifuged at 1000 rpm for 5 seconds and incubated at room temperature for 30 minutes. The uptake of YO PRO dye into the cells was measured using Envision Fluorescence plate reader instrument (Perkin Elmer).
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 400.85, ALogP 3.61, HBA 4, HBD 2, PSA 63.49, QED 0.78
Compound (SMILES): CSc1ccc(C(N)=O)cc1-c1ccc(F)c(O)c1
InChIKey: OATQYPJALMQHOQ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human VCaP cells expressing GRE-2-TATA-Luc co-expressing firefly luciferase incubated for 24 hrs in presence of DHT by luciferase reporter gene assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 277.32, ALogP 3.02, HBA 3, HBD 2, PSA 63.32, QED 0.85
Compound (SMILES): O=C(O)[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)c2nc(CCc3cccc(Oc4ccccc4)c3)cn21
InChIKey: FCQUVPLCJSCNPK-ZGXWSNOMSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of recombinant human HPSE1 using biotinylated heparan sulfate-Eu cryptate as substrate pre-incubated for 10 mins followed by substrate addition and measured after 60 mins by fluorescence based HTRF assay
Measurement: IC50 = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 410.43, ALogP 1.86, HBA 7, HBD 4, PSA 125.04, QED 0.49
Compound (SMILES): CCCCCCNc1ccccc1C(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: UWXYSTZAARGWQA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in HEK293 cell membrane assessed as inhibition constant incubated for 90 mins by radioligand competition binding assay
Measurement: Ki = 485.2 nM (pChEMBL 6.309999942779541)
Descriptors: MW 354.54, ALogP 5.38, HBA 2, HBD 2, PSA 41.13, QED 0.62
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2c(C)cc(C3=CCCC3)cc2C)[C@H]1NC(C)=O
InChIKey: CIASYMQYYMEUJN-OYUWMTPXSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/PuertoRico/8/1934 (H1N1) neuraminidase using 2(4-methylurnbellifery1)-a-u-acetyl neuraminic acid sodium salt hydrate (4-MUNANA) as Fluorogenic substrate preincubated for 10 mins followed by substrate addition by fluorescence based microplate reader analysis
Measurement: IC50 = 4980 nM (pChEMBL 5.300000190734863)
Descriptors: MW 468.64, ALogP 4.82, HBA 4, HBD 3, PSA 87.66, QED 0.46
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COC(Cc2ccccc2)(C(=O)O)C(=O)O)[C@@H](O)[C@@H]1F
InChIKey: AQBBPTRNEDUTLL-DDFXLWFNSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of recombinant human CD73
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 495.85, ALogP 0.83, HBA 10, HBD 4, PSA 182.91, QED 0.26
Compound (SMILES): CC(C)(C)OC(=O)NCC1(O)CN(CCC(=O)c2ccc3c(c2)OCCO3)C1
InChIKey: AGZPOIKGGVLYTJ-UHFFFAOYSA-N
Target: G/T mismatch-specific thymine DNA glycosylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13569
Assay: Inhibition of TDG (unknown origin) mismatch repair activity using double-stranded DNA probe T1-T2 as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 392.45, ALogP 1.6, HBA 7, HBD 2, PSA 97.33, QED 0.71
Compound (SMILES): C[C@@H](CC(=O)O)c1ccc(OCc2cc(F)c3c(-c4cc(Cl)c(O)c(Cl)c4)nn(C4CCCC4)c3c2)cc1
InChIKey: FTFHPMBWHJUCNZ-INIZCTEOSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Antagonist activity at human CMKLR1 expressed in CHO-K1 cells co-expressing Galpha-16 assessed as change in intracellular calcium concentration incubated for 30 mins in presence of chemerin-9 by FLIPR calcium 5 assay
Measurement: IC50 = 19.05 nM (pChEMBL 7.71999979019165)
Descriptors: MW 557.45, ALogP 8.13, HBA 5, HBD 2, PSA 84.58, QED 0.23
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)NCc4ccccc4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: JMGRZCLAYLWSKV-RQXXJAGISA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 449.47, ALogP 0.35, HBA 10, HBD 4, PSA 153.34, QED 0.34
Compound (SMILES): COc1ccc2c3c(oc2c1)CN(CCCC(=O)NO)CC3
InChIKey: YUQDNCUSPMHZPU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using fluorogenic Boc-Lys (aetyl)-AMC as substrate preincubated for 10 mins followed by substrate addition measured after 2 hrs by measuring fluorescence intensity using multimode microplate reader
Measurement: IC50 = 690.3 nM (pChEMBL 6.159999847412109)
Descriptors: MW 304.35, ALogP 2.09, HBA 5, HBD 2, PSA 74.94, QED 0.65
Compound (SMILES): COCCCNC(=O)Cn1cc(C(=O)C(F)(F)F)c2cc(Br)ccc21
InChIKey: HCDHTGFAQXSQOM-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human BXPC-3 cells assessed as reduction in IFNgamma induced kynurenine level incubated for 48 hrs by LC-MS analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 421.21, ALogP 3.3, HBA 4, HBD 1, PSA 60.33, QED 0.55
Compound (SMILES): C=CC(=O)N1CCC(c2cc3c(Oc4ccc(NC(=O)NC5CC5)c(Cl)c4)ccnc3cc2OC(C)C)CC1
InChIKey: JXOHDBOVTROMPX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) incubated for 10 mins followed by substrate addition measured after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 17.02 nM (pChEMBL 7.769999980926514)
Descriptors: MW 549.07, ALogP 6.64, HBA 5, HBD 2, PSA 92.79, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc(-c3cccc4ccccc34)cc2)cc1
InChIKey: DXYSXKJWZKQHHF-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA XII (30 to 291 residues) expressed in escherichia coli BL21 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 500.9 nM (pChEMBL 6.300000190734863)
Descriptors: MW 359.45, ALogP 4.82, HBA 2, HBD 1, PSA 60.16, QED 0.57
Compound (SMILES): N#Cc1ccc(OCCc2ccc[n+]([O-])c2)cc1
InChIKey: JCBVFHYDYIAEDQ-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO-K1 cells assessed as inhibition of forskolin induced cAMP production pretreated with forskolin for 30 mins followed by compound addition and measured after 18 to 24 hrs by DiscoverX HitHunter cAMP assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 240.26, ALogP 1.81, HBA 3, HBD 0, PSA 59.96, QED 0.6
Compound (SMILES): CC1(NCc2ccc3nc(CNC(=O)c4cc(=O)n5ccccc5n4)cn3c2)CCCC1
InChIKey: VWRDLNABUMPUIA-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 28.5 nM (pChEMBL 7.539999961853027)
Descriptors: MW 430.51, ALogP 2.69, HBA 7, HBD 2, PSA 92.8, QED 0.49
Compound (SMILES): CCCC(C)CSc1nc(N[C@H](C)CO)c2nn[nH]c2n1
InChIKey: TYBJTQUCEZHOQV-YGPZHTELSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 in human CD4 cells by fluorescence based calcium mobilization assay
Measurement: IC50 = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 310.43, ALogP 2.07, HBA 7, HBD 3, PSA 99.61, QED 0.51
Compound (SMILES): Clc1ccc2c(c1)OC1(C=C2)CCNC1
InChIKey: PILSJNABPSNZFN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Partial agonist activity at human 5-HT2CR expressed in human Flp-In-T-REx-293 cells assessed as increase in calcium flux incubated for 60 mins followed by incubation for 30 mins in dark by Flou-4 dye based FLIPR assay
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 221.69, ALogP 2.48, HBA 2, HBD 1, PSA 21.26, QED 0.73
Compound (SMILES): Cn1ncc2cc(/C=C3\N=C(NC4CCCCCC4)NC3=O)ccc21
InChIKey: PPQSZAVBAJMLRF-WJDWOHSUSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.43, ALogP 2.71, HBA 5, HBD 2, PSA 71.31, QED 0.65
Compound (SMILES): COc1ccccc1CNC(=O)Cn1c(CCC(=O)O)nc2c(C)cccc2c1=O
InChIKey: UTNXJWPMGYMSMQ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Binding affinity to N-terminal His-tagged HDAC6 UBD (1109 to 1213 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 10 mins using N-terminal FITC-labeled LRLRGG as substrate by fluorescence polarization assay
Measurement: Kd = 320 nM (pChEMBL 6.5)
Descriptors: MW 409.44, ALogP 2.05, HBA 6, HBD 2, PSA 110.52, QED 0.59
Compound (SMILES): Cc1cc(OCc2nnc(SC3C=CCCC3)n2-c2cccnc2)ccc1C#CCN
InChIKey: FDIRLYNFIQISHN-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 (unknown origin) ATPase activity by Biomol Green Reagent based microplate reader analysis
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 431.57, ALogP 4.06, HBA 7, HBD 1, PSA 78.85, QED 0.47
Compound (SMILES): O=C(Nc1cccc2ncn(Cc3cccnc3OC(F)(F)F)c(=O)c12)c1cc(Cl)c(O)c(Cl)c1
InChIKey: YEOTUYNVDLKPLU-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 525.27, ALogP 5, HBA 7, HBD 2, PSA 106.34, QED 0.38
Compound (SMILES): CC1(N)CCN(c2ccc(Sc3cccc(Cl)c3Cl)n3nccc23)CC1
InChIKey: AZOJRGUHVBTZIR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of recombinant full length 6His-tagged SHP2 (2 to 527 residues) (unknown origin) expressed in Escherichia coli using DiFMUP as substrate incubated for 15 mins by microplate reader analysis
Measurement: IC50 = 3694 nM (pChEMBL 5.429999828338623)
Descriptors: MW 407.37, ALogP 5.11, HBA 5, HBD 1, PSA 46.56, QED 0.66
Compound (SMILES): CC(=O)N1CCc2cc(Nc3ncc(C(F)(F)F)c(N[C@H]4CC[C@@H](N)CC4)n3)ccc2C1
InChIKey: AZUGZDWCCRNTDK-CALCHBBNSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 D835Y mutant (unknown origin) using peptide substrate TK-S and ATP as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 448.49, ALogP 3.83, HBA 6, HBD 3, PSA 96.17, QED 0.66
Compound (SMILES): Cn1ncc(C(=O)N[C@@H](CC(N)=O)c2cccc(Cl)c2)c1-c1ccccc1
InChIKey: BBNULTMJJLTEBP-KRWDZBQOSA-N
Target: DDB1- and CUL4-associated factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4B6
Assay: Binding affinity to biotinylated human DCAF1 (1038 to 1400 residues) expressed in baculovirus infected in Sf9 insect cells assessed as dissociation constant measured for 60 secs by SPR analysis
Measurement: Kd > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 382.85, ALogP 3.09, HBA 4, HBD 2, PSA 90.01, QED 0.69
Compound (SMILES): COc1nc(O[C@@H]2CCc3c(-c4ccc5c(c4)OCCO5)cccc32)c(Cl)cc1CN1CC(O)C1
InChIKey: HNZXCKQUOLRYEN-HSZRJFAPSA-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 incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 19.6 nM (pChEMBL 7.710000038146973)
Descriptors: MW 494.98, ALogP 4.42, HBA 7, HBD 1, PSA 73.28, QED 0.54
Compound (SMILES): Cn1c(=O)c2c(nc(NCCO)n2Cc2ccc(F)c(C(F)(F)F)c2)n(C)c1=O
InChIKey: JRELYNIGKWYOJL-UHFFFAOYSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of PCSK9 transcriptional activity in human HepG2 cells stably expressing luciferase reporter plasmid containing PCSK9 promoter assessed as decrease in luciferase activity incubated for 24 hrs by Luciferase assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 415.35, ALogP 1.04, HBA 8, HBD 2, PSA 94.08, QED 0.61
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2ccsc2)n2c(nc3cc(Cl)ccc32)N1
InChIKey: ZMGJCJAHOVYGIH-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2BAR expressed in HEK293 cell membrane assessed as inhibition constant incubated for 30 mins by competitive binding assay
Measurement: Ki = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 387.89, ALogP 4.99, HBA 6, HBD 1, PSA 56.15, QED 0.64
Compound (SMILES): C[C@H](c1ccccc1)n1nnc2cnc3ccc(-c4ccc(C(F)(F)F)nc4)cc3c21
InChIKey: IMKITFGWLVCDGA-CQSZACIVSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM (unknown origin) using GST-cMyc-p53 as substrate incubated for 30 mins in presence of Mg/ATP mix by HTRF-based analysis
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 419.41, ALogP 5.67, HBA 5, HBD 0, PSA 56.49, QED 0.38
Compound (SMILES): C=CCCC(=O)N1CCC(CNC(=O)c2cccc(COCCC3CCN(c4nnc(NC(=O)Cc5ccccc5)s4)CC3)c2)CC1
InChIKey: DXTVSRUZEBMBOO-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GLS1 (unknown origin)
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 658.87, ALogP 5.48, HBA 8, HBD 2, PSA 116.76, QED 0.16
Compound (SMILES): COc1cc2c(Cc3ccc4c(c3)CCN4S(N)(=O)=O)nn(C)c(=O)c2cc1OC
InChIKey: HWWUJTXMBFGUFI-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of recombinant human ENPP1 using cGAMP as substrate assessed as inhibition of cGAMP hydrolysis preincubated for 5 to 10 mins followed by substrate addition and measured after 90 mins by AMP-Glo reagent based luminescence plate reader analysis
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 430.49, ALogP 1.11, HBA 7, HBD 1, PSA 116.75, QED 0.65
Compound (SMILES): CC(C)[C@H](NC(=O)Cn1ncc2sccc2c1=O)c1ccc(C(F)(F)F)cc1
InChIKey: YALOWSVPGALMHC-KRWDZBQOSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 transfected in CHO-K1 cells assessed as increase in calcium mobilization by FLIPR analysis
Measurement: EC50 = 77.7 nM (pChEMBL 7.110000133514404)
Descriptors: MW 409.43, ALogP 3.99, HBA 5, HBD 1, PSA 63.99, QED 0.69
Compound (SMILES): NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)NCc2ccc(/N=N/c3ccc(C(=O)NCC(N)=O)cc3)cc2)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: URMFZBUGRWCFIJ-PBMMLTOBSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1a receptor transfected in HEK293 cells by FRET assay
Measurement: EC50 > 10 nM (pChEMBL 8)
Descriptors: MW 1068.21
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(/N=N/c3ccccc3)cc2)C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: MXEHDKLYMJUVMQ-RIXUEBMYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human Oxytocin receptor transfected in HEK293 cells incubated for 1 hr by IP-one HTRF assay
Measurement: EC50 = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 1161.38
Compound (SMILES): c1cc2c(NC3CCCC3)c(-c3cn[nH]c3)cnc2[nH]1
InChIKey: NZPWRQGUZSMYLV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 622 nM (pChEMBL 6.210000038146973)
Descriptors: MW 267.34, ALogP 3.31, HBA 3, HBD 3, PSA 69.39, QED 0.68
Compound (SMILES): CCOc1cccc(-c2cccc(COc3cc(OC)c(CNCCNC(C)=O)c(OC)c3)c2C)c1
InChIKey: HUDCMLVCJUTNQL-UHFFFAOYSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Homogenous Time-Resolved Fluorescence (HTRF) Binding Assay: All binding studies were performed in an HTRF assay buffer consisting of dPBS supplemented with 0.1% (withv) bovine serum albumin and 0.05% (v/v) Tween-20. For the PD-1-Ig/PD-L1-His binding assay, inhibitors were pre-incubated with PD-L1-His (10 nM final) for 15 m in 4 μl of assay buffer, followed by addition of PD-1-Ig (20 nM final) in 1 μl of assay buffer and further incubation for 15 m. PD-L1 from either human, cyno, or mouse were used. HTRF detection was achieved using europium crypate-labeled anti-Ig (1 nM final) and allophycocyanin (APC) labeled anti-His (20 nM final). Antibodies were diluted in HTRF detection buffer and 5 μl was dispensed on top of binding reaction. The reaction mixture was allowed to equilibrate for 30 minutes and signal (665 nm/620 nm ratio) was obtained using an EnVision fluorometer. Additional binding assays were established between PD-1-Ig/PD-L2-His (20 & 5 nM, respectively), CD80-His/PD-L1-Ig (100 & 10 nM, respectively) and CD80-His/CTLA4-Ig (10 & 5 nM, respectively). Competition studies between biotinylated SEQ ID NO:71 and human PD-L1-His were performed as follows. Inhibitors were pre-incubated with PD-L1-His (10 nM final) for 60 m in 4 μl of assay buffer followed by addition of biotinylated SEQ ID NO:71 (0.5 nM final) in 1 μl of assay buffer. Binding was allowed to equilibrate for 30 m followed by addition of europium crypated labeled Strepatavidin (2.5 pM final) and APC-labeled anti-His (20 nM final) in 5 μl of HTRF buffer. The reaction was allowed to equilibrate for 30 m and signal (665 nm/620 nm ratio) was obtained using an EnVision fluorometer.
Measurement: IC50 = 555 nM (pChEMBL 6.260000228881836)
Descriptors: MW 492.62, ALogP 4.88, HBA 6, HBD 2, PSA 78.05, QED 0.33
Compound (SMILES): Fc1cccc(Cn2cc(Cn3ccnn3)c3ccccc32)c1
InChIKey: LJTXLHDFMZJUEV-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 306.9 nM (pChEMBL 6.510000228881836)
Descriptors: MW 306.34, ALogP 3.47, HBA 4, HBD 0, PSA 35.64, QED 0.58
Compound (SMILES): CC(C)c1cc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(F)c(F)c2)ccc1-c1c(Cl)cnn1C.Cl
InChIKey: HYEQSBAYCJFQGU-ZXPGKYBVSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin)
Measurement: IC50 = 69.3 nM (pChEMBL 7.159999847412109)
Descriptors: MW 472.97, ALogP 5.02, HBA 4, HBD 2, PSA 58.95, QED 0.55
Compound (SMILES): C=CC(=O)Nc1cc(/C=C/C2CCC(F)(F)CC2)c(C#N)cn1
InChIKey: NPEKVECPUVWNMA-ONEGZZNKSA-N
Target: Transcriptional enhancer factor TEF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28347
Assay: Inhibition of His-tagged TEAD1 (unknown origin) preincubated for 30 mins followed by biotinylated lipid pocket addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 317.34, ALogP 3.92, HBA 3, HBD 1, PSA 65.78, QED 0.86
Compound (SMILES): COc1ccc(OC)c2c1sc1nnc(NC(=O)C(C)(C)C)n12
InChIKey: FRXHBPVWNMPQAK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of N-terminal MBP tagged/C-terminal PARP2 (unknown origin) expressed in Escherichia coli in presence of NAD+
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 334.4, ALogP 2.95, HBA 7, HBD 1, PSA 77.75, QED 0.8
Compound (SMILES): CC(=O)NCCC(C(=O)NCc1ccc(Cl)cc1)N(C)CCOCCN1c2ccccc2Sc2ccccc21
InChIKey: HBTVFDCJXRLIMO-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 transfected in HEK293 cells assessed as reduction in [3H]-GABA uptake preincubated for 25 mins followed by [3H]-GABA addition and measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 19054.61 nM (pChEMBL 4.71999979019165)
Descriptors: MW 567.16, ALogP 5.1, HBA 6, HBD 2, PSA 73.91, QED 0.28
Compound (SMILES): COc1ccc(N(CC(F)(F)F)S(=O)(=O)C2CC3OC2C(c2ccc(OCCCCCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)cc2)=C3c2ccc(O)cc2)cc1
InChIKey: NSCYBCMYNNIXSU-CJKKCUOASA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) assessed as inhibition constant incubated for 2 hrs by fluorescence polarization assay
Measurement: Ki = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 1074.25
Compound (SMILES): CC(C)c1nn(Cc2nnc(-c3ccncc3Cl)o2)c(=O)c2cc3sc(Cl)cc3n12
InChIKey: BHUYYHXJLOFCRR-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome in PMA-differentiated human THP-1 cells assessed as inhibition of LPS/nigericin-induced IL-1 beta secretion pretreated with LPS for 3 hrs followed by incubation with compound for 40 mins and later stimulated with nigericin for 35 mins by ELISA
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 461.33, ALogP 4.63, HBA 9, HBD 0, PSA 91.11, QED 0.39
Compound (SMILES): CC(C)Nc1ccc(NS(=O)(=O)c2cccs2)c(Nc2ccc3[nH]nnc3c2)n1
InChIKey: LYDUWVGYJGIYQA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal GST-tagged/C-terminal 6His-tagged BRD4 BD1 (47 to 170 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using SGRGK(Ac)GGK(Ac)GLGK(Ac) GGAK(Ac)RHRK-biotinylated peptide as substrate incubated for 60 mins by alpha screen assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 429.53, ALogP 3.78, HBA 8, HBD 4, PSA 124.69, QED 0.35
Compound (SMILES): COc1cccc(Sc2c[nH]c3c(=O)[nH]cnc23)c1OCP(=O)([O-])[O-].[Na+].[Na+]
InChIKey: DJJLFNSEPFGNCN-UHFFFAOYSA-L
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human recombinant PNP expressed in Escherichia coli incubated for 10 mins
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 383.32, ALogP 1.93, HBA 6, HBD 4, PSA 137.53, QED 0.47
Compound (SMILES): Cc1cc2n3c(c[nH]c(=O)c13)CN(C(=O)c1cccnc1)c1ccc(CS(C)(=O)=O)cc1-2
InChIKey: HDFVNILLNCLFHR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal 6His-tagged BRD4 BD2 (351 to 457 residues) expressed in Escherichia coli BL21-CodonPlus (DE3) cells using biotinylated H4 peptide as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by AlphaScreen assay
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 448.5, ALogP 2.7, HBA 6, HBD 1, PSA 104.61, QED 0.52
Compound (SMILES): Cn1ccc2cc(CNC(=O)N3CC(COc4ccc(F)cc4F)C3)ccc21
InChIKey: XVZVTOPKPDPMDQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulator activity at human alpha7 nAChR expressed in Flp-In HEK293 cells assessed as increase in calcium influx incubated for 10 mins by fluorescence based analysis
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 385.41, ALogP 3.68, HBA 3, HBD 1, PSA 46.5, QED 0.73
Compound (SMILES): O=C(CCN1CCN(c2ncccn2)CC1)c1ccc2c(c1)OCCO2
InChIKey: ALRIPVKNLSIXFL-UHFFFAOYSA-N
Target: G/T mismatch-specific thymine DNA glycosylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13569
Assay: Inhibition of TDG (unknown origin) mismatch repair activity using double-stranded DNA probe T1-T2 as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 354.41, ALogP 1.64, HBA 7, HBD 0, PSA 67.79, QED 0.76
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2ccc(P(C)(C)=O)cc2OC)s1
InChIKey: JHSPIBBGEZKSDL-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 432.44, ALogP 3.43, HBA 8, HBD 1, PSA 103.3, QED 0.6
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC1=O
InChIKey: AOEUKRCATAVQCY-RFZXAHSLSA-N
Target: IL17-RE-IL-17C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8NFR9
Assay: Inhibition of IL-17C/IL-17RE interaction (unknown origin) incubated for 1.5 hrs by ELISA method
Measurement: IC50 = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 1869.1
Compound (SMILES): CC1=C[C@H]2CN(C(=O)N2OS(=O)(=O)[O-])[C@@H]1C(N)=O.[Na+]
InChIKey: WHHNOICWPZIYKI-GEMLJDPKSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P24735
Assay: Inhibition of Pseudomonas aeruginosa AmpC
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 277.26, ALogP -1.36, HBA 5, HBD 2, PSA 130.24, QED 0.48
Compound (SMILES): CC(=O)N/C(N)=N/C(=N/S(=O)(=O)N1CCC(C(F)(F)F)CC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: PVPISSZACAGNMN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP55490 from CB1 receptor in mouse brain plasma membrane by radioligand displacement analysis
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 598.05, ALogP 3.47, HBA 4, HBD 2, PSA 132.82, QED 0.41
Compound (SMILES): CC(C)C1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)CC1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: OTBLKUNUYXJVQW-CKMZVEJHSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 expressed in HEK-Blue hTLR2 cells as SEAP expression incubated for 16 hrs by SEAP-based plate reader analysis
Measurement: EC50 = 702 nM (pChEMBL 6.150000095367432)
Descriptors: MW 791.99, ALogP 5.74, HBA 5, HBD 3, PSA 127.92, QED 0.17
Compound (SMILES): O=C(Nc1cccc(Oc2cccnc2)c1)c1cn(-c2ccccc2)nc1-c1ccccc1
InChIKey: YNDMHNDHOBUBIW-UHFFFAOYSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P62509
Assay: Inverse agonist activity at Gal4-tagged mouse ERR-gamma LBD transfected in HEK293T cells co-expressing FR-luc assessed as inhibition of transcriptional activity incubated for 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 432.48, ALogP 5.98, HBA 5, HBD 1, PSA 69.04, QED 0.36
Compound (SMILES): COc1ccc2[nH]c(C(O)c3ccc(Cl)cc3)c(CCNC(C)=O)c2c1
InChIKey: GJSXGOXHHLBYQX-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human melatonin MT1 receptor stably expressed in HEK293 cell membrane assessed as inhibition constant incubated for 120 mins by rapid filtration based competition binding assay
Measurement: Ki = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 372.85, ALogP 3.59, HBA 3, HBD 3, PSA 74.35, QED 0.62
Compound (SMILES): COc1cc2oc3c(c2cc1F)CCN([C@@H](Cc1ccccc1)C(=O)Nc1ccc(C(=O)NO)cc1)C3
InChIKey: QQJQVZANYFVJOH-QHCPKHFHSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using fluorogenic Boc-Lys (aetyl)-AMC as substrate preincubated for 10 mins followed by substrate addition measured after 2 hrs by measuring fluorescence intensity using multimode microplate reader
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 503.53, ALogP 4.31, HBA 6, HBD 3, PSA 104.04, QED 0.26
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(NC(=O)C(Cc2ccccc2)c2ccccc2)cn1
InChIKey: FUOLFAHJLGZFME-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using fluorogenic p53 (379-382 residues) (RHKK(Ac)AMC) as substrate
Measurement: IC50 = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 436.52, ALogP 4.88, HBA 4, HBD 3, PSA 97.11, QED 0.36
Compound (SMILES): C#CCCC(=O)Nc1nnc(CCCCc2ccc(NC(=O)Cc3cccc(OC(=O)CCC#C)c3)nn2)s1
InChIKey: GXFRRYCWOQHISO-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GLS1 (unknown origin) preincubated for 10 mins followed by glutamine addition measured after 60 mins
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 544.64, ALogP 3.75, HBA 9, HBD 2, PSA 136.06, QED 0.14
Compound (SMILES): N#Cc1ccc(-c2cncc(C(=O)OCCF)c2)cc1Cl
InChIKey: KDENYTHBTKQYOZ-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 stably transfected in mouse Y-1 cells using deoxycortisol or deoxycorticosterone as substrate incubated for 48 hrs by radioimmuno assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 304.71, ALogP 3.4, HBA 4, HBD 0, PSA 62.98, QED 0.81
Compound (SMILES): CC1CNC(c2ccc3nc(CNC(=O)c4cc(=O)n5ccccc5n4)cn3c2)CO1
InChIKey: WDNGSFSWDZJKMO-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 3440 nM (pChEMBL 5.460000038146973)
Descriptors: MW 418.46, ALogP 1.32, HBA 8, HBD 2, PSA 102.03, QED 0.52
Compound (SMILES): CS(=O)(=O)NC12CC3CC(CC(NC4=N/C(=C\c5ccc6ncsc6c5)C(=O)N4)(C3)C1)C2
InChIKey: QXFBTYPBHYOEMX-ZWSORDCHSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 5807 nM (pChEMBL 5.239999771118164)
Descriptors: MW 471.61, ALogP 2.35, HBA 7, HBD 3, PSA 112.55, QED 0.59
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2ccn(C)c(=O)c2)s1
InChIKey: ZEZCDLCKNWICEP-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 357.4, ALogP 1.87, HBA 8, HBD 1, PSA 99, QED 0.77
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCNC[C@H](O)COc1ccc2ccc(=O)oc2c1
InChIKey: HYRFPAVOHDBWCI-INIZCTEOSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Antagonist activity at human beta1-adrenergic receptor expressed in CHO-K1 cells co-expressing CRE-SPAP reporter gene assessed as inhibition of fenoterol-induced CRE-SPAP production by measuring rightward shift of the fenoterol concentration response curve measured after 5 hrs incubation
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 422.44, ALogP 1.81, HBA 7, HBD 2, PSA 109.08, QED 0.31
Compound (SMILES): CN(CCCC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1)c1cc(C(F)(F)F)c(=O)[nH]n1
InChIKey: GLXGAYXLKHGWNS-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase TIPARP (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z3E1
Assay: Displacement of biotinylated RBN011147 probe from PARP7 (unknown origin) preincubated for 1 hr followed by probe addition and measured after 1.5 hrs by electrochemiluminescent assay
Measurement: IC50 = 0.233 nM (pChEMBL 9.630000114440918)
Descriptors: MW 493.41, ALogP 2.16, HBA 7, HBD 1, PSA 98.32, QED 0.62
Compound (SMILES): CS(=O)(=O)c1cccc(-c2cnc3[nH]nc(-c4cc(F)cc(NC(=O)Nc5ccccc5Cl)c4)c3c2)c1
InChIKey: UHKDWHNPSQDPQX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Displacement of kinase tracer 236 from human recombinant PLK4 incubated for 60 mins by LanthScreen Eu kinase binding assay
Measurement: IC50 = 3915 nM (pChEMBL 5.409999847412109)
Descriptors: MW 535.99, ALogP 6.13, HBA 5, HBD 3, PSA 116.84, QED 0.25
Compound (SMILES): N#Cc1ccc2cc1CCCOc1ccccc1[C@@H](CO)Nc1nc(ncc1-c1cn[nH]c1)N2
InChIKey: YLSQLVQFHGCNHV-JOCHJYFZSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) using MBP protein as substrate in presence of ATP preincubated for 15 mins followed by substrate addition and measured after 90 mins by ADP-Glo assay
Measurement: IC50 = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 453.51, ALogP 3.95, HBA 8, HBD 4, PSA 131.77, QED 0.36