lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C/C(=C\C(=O)Nc1cc([123I])ccc1C(=O)O)c1ccc2ccccc2c1
InChIKey: WZDILOWCDASWII-VDSVHTQBSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase activity (unknown origin) in cell free system using sulforhodamine labeled primer measured after 30 mins by telomerase repeat amplification protocol assay
Measurement: IC50 = 28080 nM (pChEMBL 4.550000190734863)
Descriptors: MW 457.27, ALogP 5.18, HBA 2, HBD 2, PSA 66.4, QED 0.42
Compound (SMILES): CCc1c(-c2ccc3[nH]ncc3c2)cnc(N)c1-c1ccc(O)cc1
InChIKey: ZHYXJQQBKROZDX-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of full-length native C-terminal USP7 (unknown origin) using Ub-Rho110 as substrate after 1 hr by fluorescence assay
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 330.39, ALogP 4.14, HBA 4, HBD 3, PSA 87.82, QED 0.53
Compound (SMILES): Cc1ccccc1-c1ccnc2[nH]cc(C#N)c12
InChIKey: XKQZKTOPUJYNJD-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type recombinant human GST-tagged LRRK2 (970 to 2527 residues) expressed in baculovirus using fluorescein-LRRKtide as substrate after 2 hrs by TR-FRET assay
Measurement: IC50 = 26163 nM (pChEMBL 4.579999923706055)
Descriptors: MW 233.27, ALogP 3.41, HBA 2, HBD 1, PSA 52.47, QED 0.7
Compound (SMILES): Cc1[nH]c2cc(F)ccc2c1Sc1cccc(C(=O)O)n1
InChIKey: NIALKYBVSRSALA-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX expressed in HEK293 Flp-In cells using LPC as substrate measured every 30 sec for 90 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 302.33, ALogP 3.86, HBA 3, HBD 2, PSA 65.98, QED 0.77
Compound (SMILES): Cc1[nH]c(-c2ccccc2Oc2ccccc2)c2nc[nH]c(=O)c12
InChIKey: GBBSZTYFIKCEPZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to His-tagged BRD4 BD1-BD2 (K57 to K550 residues) (unknown origin) after 1 hr by Alexa-647-conjugated probe based TR-FRET assay
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 317.35, ALogP 4.02, HBA 3, HBD 2, PSA 70.77, QED 0.6
Compound (SMILES): COc1ccc(C2C[Se]c3ccccc3N2S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1
InChIKey: JRDBPSCAKAOXBD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 1 pretreated for 15 mins prior to testing measured for 10 to 100 secs by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 489.41
Compound (SMILES): CNC(=O)N1CCOc2ccc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)cc2C1
InChIKey: TUHCLJSJDWBGHE-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: TR FRET Binding Assay: His/Flag epitope tagged CBP was cloned, expressed, and purified to homogeneity. CBP binding and inhibition was assessed by monitoring the engagement of a biotinylated small molecule compound with the target using the TR-FRET assay technology (Perkin-Elmer). Specifically, in a 384 well ProxiPlate CBP (4 nM final) was combined with biotin-ligand (60 nM final) in 50 mM HEPES (pH 7.5), 50 mM NaCl, 1 mM TCEP, 0.01% (w/v) BSA, and 0.008% (w/v) Brij-35 either in the presence of DMSO (final 0.2% DMSO) or compound dilution series in DMSO. After 10 minutes incubation at room temperature, a mixture Eu-W1024 Anti-6×His antibody (6×His is disclosed as SEQ ID NO: 3) (Perkin Elmer AD0110) and SureLight Allophycocyanin-Streptavidin (APC-SA, Perkin Elmer CR130-100) were added to a final concentrations of 0.2 nMolar antibody and 50 nMolar APC-SA, respectively.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 467.52, ALogP 4.64, HBA 5, HBD 1, PSA 62.63, QED 0.61
Compound (SMILES): N#Cc1c[nH]c2nc(N)nc(-c3ccccc3C(N)=O)c12
InChIKey: SOZKBBGIFXSTIM-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of recombinant human N-terminal GST-tagged IKKalpha (1 to 745 residues) expressed in baculovirus expression system using biotinylated IkBalpha as substrate after 60 mins by DELFIA
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 278.28, ALogP 1.18, HBA 5, HBD 3, PSA 134.47, QED 0.65
Compound (SMILES): Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4ccc(Br)cc4)nn3)[C@H]2O)cc1
InChIKey: VXGOSWNXSUQLKA-IFLJBQAJSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Displacement of 3,3'-dideoxy-3-[4-(fluorescein-5-yl-carbonylaminomethyl)-1H-1,2,3-triazol-1-yl]-3'-(3,5-dimethoxybenzamido)-1,1'-sulfanediyl-di-beta-D-galactopyranoside from human galectin-3 expressed in Escherichia coli BL21(DE3) by competitive fluorescence polarization assay
Measurement: Kd = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 492.4, ALogP 2.79, HBA 8, HBD 3, PSA 100.63, QED 0.5
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@H](N(C)C(=O)/C=C/c4ccoc4)CC[C@@]4(O)[C@@H](C2)N(S(=O)(=O)c2ccccc2)CC[C@]314
InChIKey: TYARCINDRAOWII-LPTAOCINSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular Ca2+ release preincubated for 15 mins followed by orexin A addition by Fura 2-AM dye based fluorescence assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 576.67, ALogP 3.37, HBA 7, HBD 1, PSA 109.52, QED 0.45
Compound (SMILES): O=C(O)c1csc(-n2nc(-c3ccc(F)cc3)cc2O)n1
InChIKey: DTOIPNVKTYNDGF-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human liver LDHA using sodium pyruvate as substrate after 5 mins in presence of NAPDH and in absence of EDTA by diaphorase/resazurin based fluorescence assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 305.29, ALogP 2.54, HBA 6, HBD 2, PSA 88.24, QED 0.78
Compound (SMILES): CCC(C)(C)C(=O)N(C)Cc1ccco1
InChIKey: AZYAYOSYGNRPGG-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIP1 in human HT-29 cells assessed as reduction in TNFalpha/z-VAD-FMK-induced necrosis after 24 hrs by Cell Titer-Glo luminescent cell viability assay
Measurement: EC50 = 628 nM (pChEMBL 6.199999809265137)
Descriptors: MW 209.29, ALogP 2.67, HBA 2, HBD 0, PSA 33.45, QED 0.76
Compound (SMILES): N#Cc1ccc2scc(-c3ccc(CNCCCCNc4ccnc5ccccc45)cc3)c2c1
InChIKey: GRBKITOALRKMGW-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A light chain using P39 as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by HPLC method
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 462.62, ALogP 6.97, HBA 5, HBD 2, PSA 60.74, QED 0.23
Compound (SMILES): CN(C/C=C/c1ccc(F)cc1)Cc1cccc2cc[nH]c12.Cl
InChIKey: DBJBTQOIYKEVAT-BJILWQEISA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric method-based pigment inhibition assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 294.37, ALogP 4.45, HBA 1, HBD 1, PSA 19.03, QED 0.74
Compound (SMILES): NC(=O)c1cc(F)cc2[nH]c(C(=O)N3CCC(N)C3)nc12
InChIKey: MUUFHIOSFYMTJG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 expressed in Escherichia coli BL21(DE3) using histone as substrate measured after 1 hr in presence of biotinylated NAD+ by ELISA
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 291.29, ALogP -0.03, HBA 4, HBD 3, PSA 118.1, QED 0.72
Compound (SMILES): Cc1cc(C(=O)O)ccc1CNC(=O)c1ccc(C(C)(C)C)cc1
InChIKey: MKPFEBCKCQNGRU-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using PHOME as substrate preincubated for 30 mins followed by substrate addition measured for 30 mins by fluorescence photometric method
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 325.41, ALogP 3.92, HBA 2, HBD 2, PSA 66.4, QED 0.9
Compound (SMILES): O=C(Nc1ccc(CNC2CC2)cc1)c1n[nH]cc1Nc1ncnc2sccc12
InChIKey: NMWURSLYBLOJKP-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 using EAIYAAPFAKKK as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition measure after 120 mins by filter binding method
Measurement: IC50 = 1.05 nM (pChEMBL 8.979999542236328)
Descriptors: MW 405.49, ALogP 3.66, HBA 7, HBD 4, PSA 107.62, QED 0.37
Compound (SMILES): Cc1ccc(C)c(N(CCC(=O)O)C(=O)c2ccc3c(c2)nc(CNc2ccc(C(=N)N)cc2F)n3C)c1
InChIKey: GNAUHLNKNPMUSI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin preincubated for 10 mins followed by Ac-FVR-AMC substrate addition measured every 20s for 10 mins by fluorescence assay
Measurement: IC50 = 3.35 nM (pChEMBL 8.470000267028809)
Descriptors: MW 516.58, ALogP 4.35, HBA 6, HBD 4, PSA 137.33, QED 0.19
Compound (SMILES): O=C(NNc1ccccc1Cl)C12C3C=CC4C3C3C(C=CC31)C42
InChIKey: KQPWSKBFHUATDV-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced ethidium bromide uptake after 2 hrs by fluorescence assay
Measurement: IC50 = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 324.81, ALogP 3.26, HBA 2, HBD 2, PSA 41.13, QED 0.66
Compound (SMILES): FC(F)(F)c1c(-c2ccc(CNC3CCOCC3)c(Cl)c2)ccn2c(CC3CC3)nnc12
InChIKey: SCOBFXVAWLTPQZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Binding affinity to human metabotropic glutamate receptor 2 expressed in CHOK1 cell membranes by scintillation proximity assay
Measurement: Kd = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 464.92, ALogP 5.29, HBA 5, HBD 1, PSA 51.45, QED 0.54
Compound (SMILES): CCOc1ccc(Cc2cc([C@]34OC[C@](SC)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1
InChIKey: YDXIODVNUIXRFR-ITBHCLRTSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as decrease in uptake of [14C]AMG after 120 mins by TopCount method
Measurement: IC50 = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 452.96, ALogP 2.68, HBA 7, HBD 3, PSA 88.38, QED 0.62
Compound (SMILES): CCc1cc2c(cc1Cn1c(C(=O)O)c(Cc3cccc(C(=O)O)c3)c(=O)c3cc(OCCN)ccc31)OCO2
InChIKey: KOOUDZAGMGUBEY-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity at ETA receptor (unknown origin) expressed in HEK293T cells measured after 30 mins by CCF4-AM dye based GeneBlazer FRET assay
Measurement: IC50 = 364.5 nM (pChEMBL 6.440000057220459)
Descriptors: MW 544.56, ALogP 3.67, HBA 8, HBD 3, PSA 150.31, QED 0.27
Compound (SMILES): CC1=C(CC(=O)NCCOc2ccc3ccc(=O)oc3c2)c2cc(F)ccc2/C1=C\c1ccc([S+](C)[O-])cc1
InChIKey: NMYIRICXYKYTCN-YSMPRRRNSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 543.62, ALogP 5.58, HBA 5, HBD 1, PSA 91.6, QED 0.18
Compound (SMILES): N#Cc1cc(NS(=O)(=O)c2ccc(C(=O)O)cc2)ccc1Oc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: DJDKMQCYTRHYFU-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human recombinant GST-tagged Lp-PLA2 (47 to 429 residues) expressed in Escherichia coli Rosetta(DE3) pLysS using 2-thio-PAF as substrate preincubated for 30 min followed by substrate addition measured every minute for 10 mins by DNTB reagent based assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 496.85, ALogP 5.52, HBA 5, HBD 2, PSA 116.49, QED 0.46
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@]1(C)CCCCCCCCCCCC[C@](C)(NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)COCCOCCNC(=S)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(=O)O)C(=O)N1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(N)=O
InChIKey: FPKFPEWBSTVPTO-HPDOIVNTSA-N
Target: 14-3-3 protein zeta/delta (SINGLE PROTEIN), Homo sapiens
UniProt: P63104
Assay: Binding affinity to 14-3-3zeta (1 to 230 residues) (unknown origin) after 1 hr using FITC labeled compound by fluorescence polarization assay
Measurement: Kd = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 1846.09
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)C(c1ccccc1)N(C)C(=O)N2
InChIKey: BNBIFSSTJDGSSB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of GST-tagged BRD4 (unknown origin) using biotinylated acetyl-histone H4 peptide as substrate after 30 mins by AlphaScreen assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 333.39, ALogP 4.53, HBA 3, HBD 1, PSA 58.37, QED 0.75
Compound (SMILES): CC[C@@H]1CN(C)[C@H]2Cc3c([nH]c4ccccc34)/C(=N/N)C[C@H]1[C@@H]2C(=O)OC
InChIKey: YFEXYCDUKXFAKG-QIGCFUMMSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human ABCB1 expressed in mouse L5178Y cells assessed as reduction in cell growth after 24 hrs by MTT assay
Measurement: IC50 = 48700 nM (pChEMBL 4.309999942779541)
Descriptors: MW 368.48, ALogP 2.52, HBA 5, HBD 2, PSA 83.71, QED 0.48
Compound (SMILES): CN1CCC23c4cc(O)ccc4CC1C21CCC2C3[C@@H](CN2C(=O)c2ccccc2)O1
InChIKey: SFNHWRUBLKGHQX-NMBNTWCXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain without cerebellum membrane
Measurement: Ki = 0.383 nM (pChEMBL 9.420000076293945)
Descriptors: MW 416.52, ALogP 2.96, HBA 4, HBD 1, PSA 53.01, QED 0.78
Compound (SMILES): COc1cccc(Nc2cc(-c3ccncc3)nc3c2C(=O)NCC3)c1
InChIKey: IQEPGIPLJGRQOD-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human PDE4B1 using [3H]-cAMP as substrate preincubated for 15 mins followed substrate addition measured after 60 mins by scintillation proximity assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 346.39, ALogP 3.18, HBA 5, HBD 2, PSA 76.14, QED 0.76
Compound (SMILES): Cc1c(-c2ccc(O)cc2Cl)c(=O)oc2cc(O)ccc12
InChIKey: YZNFYTDMPQKGSS-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha (unknown origin) expressed in HEK293T cells assessed as inhibition of estradiol-induced response after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 1238 nM (pChEMBL 5.909999847412109)
Descriptors: MW 302.71, ALogP 3.83, HBA 4, HBD 2, PSA 70.67, QED 0.67
Compound (SMILES): CC(=O)N1c2ccc(-c3cnn([C@H]4CCNC[C@H]4F)c3)c(OCC3CCC3)c2CC[C@H]1C
InChIKey: PUNQSGXCJKWUHV-OAEOJWKDSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-epitope tagged BRD4 bromodomain 2 (333 to 460 residues) (unknown origin) using biotinylated histone H4 as substrate after 1 hr by AlphaScreen assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 440.56, ALogP 4.29, HBA 5, HBD 1, PSA 59.39, QED 0.75
Compound (SMILES): C[C@@H](C(=O)NCc1ccc(C(C)(C)C)cc1SC1CCCCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: LNKIEIVHJWRGAM-GOSISDBHSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin induced calcium influx pretreated for 6 mins followed by capsaicin addition by Fluo-4/Pluronic F127 probe based FLIPR method
Measurement: Ki = 89.2 nM (pChEMBL 7.050000190734863)
Descriptors: MW 520.74, ALogP 6.34, HBA 4, HBD 2, PSA 75.27, QED 0.43
Compound (SMILES): CCCCSc1nc(C(C)(C)C)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: WQHNLQOZXKSCNG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin induced calcium influx pretreated for 6 mins followed by capsaicin addition by Fluo-4/Pluronic F127 probe based FLIPR method
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 495.69, ALogP 5.2, HBA 5, HBD 2, PSA 88.16, QED 0.35
Compound (SMILES): O=C(Nc1ccccc1)c1cccc(NCc2nc(-c3ccncc3)n[nH]2)c1
InChIKey: ZHDPMPLGMKQADI-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of recombinant human N-terminal GST-tagged GRK2 expressed in baculovirus expression system using ulight topo2alpha as substrate preincubated for 60 mins followed by substrate addition measured after 10 mins by Lance TR-FRET assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 370.42, ALogP 3.73, HBA 5, HBD 3, PSA 95.59, QED 0.48
Compound (SMILES): CCCC[S+]([O-])c1sc2nc(-c3nccs3)cc(-c3cnc(C4CC4)n3C)c2c1N
InChIKey: CLFZOSJHLFNVCB-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of recombinant human C-terminal 6xHis-tagged 15-PGDH expressed in Escherichia coli using PGE2 as substrate after 15 mins in presence of NAD(+) by fluorescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 457.65, ALogP 5.19, HBA 8, HBD 1, PSA 92.68, QED 0.39
Compound (SMILES): Cc1noc(C)c1-c1ccnc(N(Cc2ccc(C(=O)NO)cc2)c2cnccn2)c1
InChIKey: LSTYSAYLYXLIGS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal His-tag and C-terminal FLAG-tagged full length human HDAC1 expressed in baculovirus expression system using AMC-labeled RHKKAc as substrate by fluorescence method
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 416.44, ALogP 3.6, HBA 8, HBD 2, PSA 117.27, QED 0.36
Compound (SMILES): O=S(=O)(NC1CCCc2c1[nH]c1ccccc21)c1ccc(F)cc1
InChIKey: HBNNGZXIFUUAMQ-UHFFFAOYSA-N
Target: Retinoblastoma-associated protein (SINGLE PROTEIN), Homo sapiens
UniProt: P06400
Assay: Inhibition of retinoblastoma protein phosphorylation in human MDA-MB-231 cells after 16 hrs by Hoechst 33342 staining based fluorescence assay
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 344.41, ALogP 3.66, HBA 2, HBD 2, PSA 61.96, QED 0.76
Compound (SMILES): Cl.NCC1OB(O)c2c(OCC(F)F)ccc(Cl)c21
InChIKey: JWHLDDMNHLVZDR-UHFFFAOYSA-N
Target: Leucine--tRNA ligase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WFV1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv N-terminal 6His-tagged LeuRS expressed in Escherichia coli BL21(DE3) assessed as L-[14C]leucine incorporation in to Escherichia coli tRNA after 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 277.46
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)Nc4ccccc4)ccc3n2CCC(C)C)cc1
InChIKey: UYOHDNVAVCHIJW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using BTC iodide as substrate preincubated for 4.5 mins followed by substrate addition measured after 2.5 mins by Ellman's method
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 441.58, ALogP 6.32, HBA 4, HBD 1, PSA 56.15, QED 0.33
Compound (SMILES): COc1ccccc1OCCNCC1COC(c2ccccc2)(c2ccccc2)CO1
InChIKey: DSZAPUPSEUYRJU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from recombinant human 5HT1A receptor expressed in human HeLa cell membranes after 30 mins by liquid scintillation counting method
Measurement: Ki = 7.586 nM (pChEMBL 8.119999885559082)
Descriptors: MW 419.52, ALogP 4.02, HBA 5, HBD 1, PSA 48.95, QED 0.53
Compound (SMILES): CC(C)C[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)c1cc(Cl)ccc1OCc1ccccc1
InChIKey: ZYQSUKWJMFEFFA-MYKRZTLLSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of 26S proteasome beta 5 subunit in human U266 cells using Suc-LLVY-aminoluciferin as substrate after 1 hr by Proteosome-Glo luminescence assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 586.17, ALogP 5.32, HBA 5, HBD 3, PSA 113.6, QED 0.23
Compound (SMILES): O=C1Cc2cc(Nc3cc(OC4CCOCC4)c([N+](=O)[O-])cc3Cl)ccc2N1
InChIKey: HYVGIYUMYNDTLT-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of human BCL6 BTP domain by ELISA assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 403.82, ALogP 4.04, HBA 6, HBD 2, PSA 102.73, QED 0.58
Compound (SMILES): CCOC(=O)c1cn2nc(-c3cccnc3)nc2nc1C
InChIKey: CQVVDSBYEFHGLH-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of human dCTPase 1
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 283.29, ALogP 1.67, HBA 7, HBD 0, PSA 82.27, QED 0.68
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCNC(=O)Cn1nc(N)c2cc(-c3c(-c4ccccc4)nn4ccccc34)nnc21)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C
InChIKey: XIZZZPFSFAWNTB-KHUZNQCCSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of phosphorylated ERK2 (unknown origin) using myelin basic protein as substrate after 2 hrs in presence of ATP by ADP-glo assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 4130.9
Compound (SMILES): COC(=O)[C@@H]1C[C@H](CC(C)C)N(C(=O)c2ccccn2)[C@@]12C(=O)Nc1ccccc12
InChIKey: RIPZTBUHRWUHNC-WSZRMNBISA-N
Target: U5 small nuclear ribonucleoprotein 200 kDa helicase (SINGLE PROTEIN), Homo sapiens
UniProt: O75643
Assay: Inhibition of full length recombinant human N-terminal His-tagged BRR2 RNA dependent ATPase activity expressed in baculovirus infected Sf9 cells using single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 407.47, ALogP 2.98, HBA 5, HBD 1, PSA 88.6, QED 0.79
Compound (SMILES): C[C@]12CCC(=O)O[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)N(Cc3ccccc3)Cc3ccccc3)CC[C@@H]12
InChIKey: MIJLYDFONVWVPH-HWDYUDNHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Displacement of fluormone-AL Green from recombinant rat His-tagged/GST-fused androgen receptor LBD expressed in baculovirus expression system measured after 1.5 hrs by fluorescence polarization assay
Measurement: IC50 = 16840 nM (pChEMBL 4.769999980926514)
Descriptors: MW 499.7, ALogP 6.78, HBA 3, HBD 0, PSA 46.61, QED 0.43
Compound (SMILES): CC(C)Cc1ccc(N2CCc3cc(O)ccc3C2(C)c2ccc(/C=C/C(=O)O)cc2)cc1
InChIKey: MXWREMSMKFOBAL-OVCLIPMQSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha in human MCF7 cells assessed as inhibition of estrogen-induced transcription preincubated overnight followed by estrogen addition measured after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 441.57, ALogP 6.01, HBA 3, HBD 2, PSA 60.77, QED 0.46
Compound (SMILES): O=C(O)c1csc(-n2nc(-c3ccncc3)cc2O)n1
InChIKey: FKLJAYQXDLQYDO-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human liver LDHA using sodium pyruvate as substrate after 5 mins in presence of NAPDH and in absence of EDTA by diaphorase/resazurin based fluorescence assay
Measurement: IC50 = 669 nM (pChEMBL 6.170000076293945)
Descriptors: MW 288.29, ALogP 1.79, HBA 7, HBD 2, PSA 101.13, QED 0.76
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(Oc2ccn3c(-c4ccc(C(N)=O)c(OCc5ccccc5C(F)(F)F)c4)cnc3c2)CC1
InChIKey: MZAFMVBPADGUMH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of N-terminal His6-tagged full-length recombinant human NEK2 expressed in baculovirus infected sf21 cells using biotin labelled-STK-3 substrate measured after 60 mins by HTRF assay
Measurement: IC50 = 1037 nM (pChEMBL 5.980000019073486)
Descriptors: MW 610.63, ALogP 6.48, HBA 7, HBD 1, PSA 108.39, QED 0.26
Compound (SMILES): COc1cc(C(=O)NC(c2nc(C(=O)Nc3ccccc3C(=O)c3ccccc3)cs2)C(C)C)cc(OC)c1OC
InChIKey: VUSXKXGCZNKQFS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 8230 nM (pChEMBL 5.079999923706055)
Descriptors: MW 573.67, ALogP 5.78, HBA 8, HBD 2, PSA 115.85, QED 0.22
Compound (SMILES): O=C1COc2ccc(CNC(=O)c3nc4sc(C5CCCCC5)cc4c(=O)[nH]3)cc2N1
InChIKey: VSLVJIBOSDQNRC-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human recombinant MMP-8 catalytic domain (99 to 269 residues) expressed in Escherichia coli using fluorogenic Mca-KPLGL-Dpa-AR-NH2 as substrate by fluorescence spectrophotometric analysis
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 438.51, ALogP 3.29, HBA 6, HBD 3, PSA 113.18, QED 0.58
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H]1CSSC(C)(C)[C@@H](C(=O)O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: YDVQMUVDNHBIMG-XPOKGGDFSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of anti-CXCR4 PE antibody clone 12G5 binding to CXCR4 in human CCRF-CEM cells preincubated for 30 mins followed by anti-CXCR4 PE antibody clone 12G5 addition measured after 30 mins by flow cytometric method
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 960.16, ALogP -2.59, HBA 13, HBD 15, PSA 393.48, QED 0.03
Compound (SMILES): C/C(N)=N\C(=N/S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: GZPQTZIUWCQXCF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP55940 from mouse brain CB1R expressed in CHOK1 cell membranes
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 514.44, ALogP 4.92, HBA 3, HBD 1, PSA 100.48, QED 0.39
Compound (SMILES): NCCCSc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccccc3)c2)[nH]1
InChIKey: PUWGDNPKCVGFJN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-fused EGFR L858R mutant (669 to 1210 residues) expressed in baculovirus using TK-substrate-biotin preincubated for 30 mins followed by substrate addition measured after 15 mins by HTFR assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 419.53, ALogP 5.46, HBA 5, HBD 3, PSA 79.62, QED 0.26
Compound (SMILES): COc1cccc(N2CCN(c3nc4c(c(=O)[nH]3)CCCC4)CC2)c1
InChIKey: SGEGLEFCEAUJJJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of recombinant human N-terminal TEV cleavage site-fused/FLAG-poly his-tagged TNKS SAM-PARP domain (1024 to 1327 residues) expressed in Escherichia coli assessed as reduction in auto-PARylation preincubated for 10 mins followed by biotinylated-NAD+ addition and measured after 45 mins by ELISA
Measurement: IC50 = 39.4 nM (pChEMBL 7.409999847412109)
Descriptors: MW 340.43, ALogP 1.98, HBA 5, HBD 1, PSA 61.46, QED 0.93
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@]1(C)CCCCCCCCCCCC[C@](C)(NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)COCCOCCNC(=S)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N1)C(=O)N[C@@H](CC(C(=O)O)C(=O)O)C(=O)N[C@@H](CO)C(N)=O
InChIKey: WYEWDRKGKJAGNQ-IPKVYDJZSA-N
Target: 14-3-3 protein zeta/delta (SINGLE PROTEIN), Homo sapiens
UniProt: P63104
Assay: Binding affinity to 14-3-3zeta (1 to 230 residues) (unknown origin) after 1 hr using FITC labeled compound by fluorescence polarization assay
Measurement: Kd = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 1875.08
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1-c1cccnc1)c1cccc(-c2ncccc2C(F)(F)F)c1
InChIKey: BGEXEHUFMGIZSJ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of slow inactivated human NaV1.7 expressed in HEK293 cells at -20 mV holding potential after 5 mins by IonWorks electrophysiology method
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 487.4, ALogP 7.1, HBA 3, HBD 1, PSA 54.88, QED 0.31
Compound (SMILES): C=CCn1cc(C(=O)N(C)C2CCN(c3cc(OC)ncn3)CC2)c2cc[nH]c2c1=O
InChIKey: JGXXEVMAVQEWKP-UHFFFAOYSA-N
Target: Transcription initiation factor TFIID subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21675
Assay: Inhibition of recombinant human N-terminal His6-FLAG-tagged TAF1 bromodomain 2 (unknown origin) expressed in Rosetta2 (DE3) pLysS cells after 60 mins by TR-FRET assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 422.49, ALogP 2.06, HBA 7, HBD 1, PSA 96.35, QED 0.61
Compound (SMILES): CC(=O)Nc1ccc(-c2cn(C[C@@H](O)[C@@H](O)[C@@H]3OC(C(=O)O)=C[C@H](O)[C@H]3NC(C)=O)nn2)cc1
InChIKey: VSZSVCUULZGSNI-APQLOABGSA-N
Target: Sialidase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3R4
Assay: Inhibition of human N-terminal MBP-fused NEU2 expressed in Escherichia coli using 4MU-NANA as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 475.46, ALogP -1.14, HBA 10, HBD 6, PSA 196.13, QED 0.27
Compound (SMILES): C=CCn1cc(C(=O)N(C)C2CCN(c3cc(C)nc(C)n3)CC2)c2cc[nH]c2c1=O
InChIKey: ZUJUYVUIMNYPGC-UHFFFAOYSA-N
Target: Transcription initiation factor TFIID subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21675
Assay: Inhibition of recombinant human N-terminal His6-FLAG-tagged TAF1 bromodomain 2 (unknown origin) expressed in Rosetta2 (DE3) pLysS cells after 60 mins by TR-FRET assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 420.52, ALogP 2.66, HBA 6, HBD 1, PSA 87.12, QED 0.64
Compound (SMILES): Clc1cc(-c2ccnc(N3CCNCC3)c2)cc(Cl)c1OCc1ccncc1
InChIKey: IXEPGIHSDYZJPI-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 using [3H]-myristoyl-coA/biotinylated CAP5.5 as substrate after 15 mins by scintillation/luminescence counting method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 415.32, ALogP 4.44, HBA 5, HBD 1, PSA 50.28, QED 0.67
Compound (SMILES): C=C[C@H]1CN(CC#N)C(=O)[C@@H]2CCC[C@H]1N2S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: NCWOEJSVXLPZOU-VUCTXSBTSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Displacement of 5-(3-(4-(((5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-5-vinyl-3,10-diazabicyclo[4.3.1]decan-3-yl)methyl)-1H-1,2,3-triazol-1-yl)propylcarbamoyl)-2-(6-(dimethylamino)-3-(dimethyliminio)-3,10-dihydroanthracen-9-yl)benzoate from human FKBP12 after 30 mins by fluorescence polarization assay
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 428.34, ALogP 3.07, HBA 4, HBD 0, PSA 81.48, QED 0.55
Compound (SMILES): CN(CC(N)=O)Cc1cccc(-c2cnc(N3CCCCC3)nc2)c1.Cl.Cl
InChIKey: QXZDMRFBYWVZGH-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human VAP-1 expressed in CHO cells using 14C-benzylamine as substrate preincubated for 20 mins followed by substrate addition measured after 1 hr by scintillation spectrometric analysis
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 339.44, ALogP 2.05, HBA 5, HBD 1, PSA 75.35, QED 0.87
Compound (SMILES): O=C1CC(c2c[nH]c3cc(Br)ccc23)C(=O)N1
InChIKey: VFSRIXMFESUYQM-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO-1 using L-Trp as substrate after 15 mins by PDMAB-based assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 293.12, ALogP 2.06, HBA 2, HBD 2, PSA 61.96, QED 0.79
Compound (SMILES): N#Cc1ccc(-c2cccc3ncnn23)o1
InChIKey: CSPLEYVGAULEKB-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: Inhibition of full length HIF-PHD1 (unknown origin) expressed in baculovirus infected sf9 cells using DLDLEMLAPYIPMDDDFQL/2-Oxoglutarate as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by UPLC-MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 210.2, ALogP 1.86, HBA 5, HBD 0, PSA 67.12, QED 0.61
Compound (SMILES): O=C1c2cc(F)ccc2N(CC2CC2)C(c2ccccc2F)N1C1CCN(CCCn2ccnc2-c2ccccc2)CC1
InChIKey: WKPRZDBKJBZRJV-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Inhibition of atrovastatin-PEG3-FITC binding to PDEdelta (unknown origin) incubated for 60 mins by fluorescence anisotropy assay
Measurement: Kd = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 581.71, ALogP 6.75, HBA 5, HBD 0, PSA 44.61, QED 0.22
Compound (SMILES): N[C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2Oc2cc([N+](=O)[O-])ccc2-4)C1
InChIKey: MDXFAQWIWGBZRL-VIFPVBQESA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase-2alpha assessed as reduction in enzyme-mediated decatenation using kinetoplast DNA as substrate after 15 mins by ethidium bromide staining based agarose gel electrophoresis method
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 426.36, ALogP 2.38, HBA 8, HBD 2, PSA 140.93, QED 0.38
Compound (SMILES): CNC(=O)c1ccc(Oc2sc(C(N)=O)c3c2-c2sncc2CC3)cn1
InChIKey: NZIVBHCIRGQSRI-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BWU1
Assay: Inhibition of kinase tracer-236 binding to GST-tagged CDK19/CyclinC (unknown origin) after 60 mins by TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 386.46, ALogP 2.62, HBA 7, HBD 2, PSA 107.2, QED 0.72
Compound (SMILES): Cc1nnc2c(Nc3cccc(CNC(=O)OC(C)(C)C)c3)nc3ccccc3n12
InChIKey: NFTRFNNSPNFGQJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1-BD2 (unknown origin) using tetraacetylated histone peptide as substrate after 2 hrs by alphascreen assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 404.47, ALogP 4.35, HBA 7, HBD 2, PSA 93.44, QED 0.53
Compound (SMILES): COc1cc(Cc2nn3c([C@@H](CCC(O)c4ccccc4)[C@@H](C)O)nc(C)c3c(=O)[nH]2)ccc1O
InChIKey: OICHSHZGILJOPS-UGNHXKFCSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human PDE2A1 using 3',5'-[3H]cGMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 9.26 nM (pChEMBL 8.029999732971191)
Descriptors: MW 478.55, ALogP 3.01, HBA 8, HBD 4, PSA 132.97, QED 0.29
Compound (SMILES): CCOC(=O)C1=C(CN2CCOCC2)NC(c2nccs2)=NC1c1ccc(F)cc1Cl
InChIKey: YOHXZWZAWHDFEX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells at -80 mV holding potential by manual-patch-clamp electrophysiology assay
Measurement: IC50 = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 464.95, ALogP 3.18, HBA 8, HBD 1, PSA 76.05, QED 0.66
Compound (SMILES): C#CCN(CCCCCN1C(=O)c2ccccc2C1=O)Cc1ccccc1
InChIKey: XDFOXZATXBTBSQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 360.46, ALogP 3.59, HBA 3, HBD 0, PSA 40.62, QED 0.39
Compound (SMILES): O=C(CC1(c2ccc(C(F)(F)F)cc2)C2CC3CC1CC(C2)C3O)N1CC(O)C1
InChIKey: RYHCZRMMIZDQLN-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human microsomes using [3H]cortisone as substrate preincubated for 10 mins followed by substrate addition measured after 4 hrs by SPA
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 409.45, ALogP 2.96, HBA 3, HBD 2, PSA 60.77, QED 0.81
Compound (SMILES): CCC(=O)N1CC[C@H](N2C(=O)N(c3cc(OC)ccc3F)Cc3cnc(Nc4ccc(N5CCC(N(C)C)CC5)c(C)c4)nc32)C1
InChIKey: HCHMHAYLMSMRRJ-SANMLTNESA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus using tyr4 peptide as substrate after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 630.77, ALogP 5.16, HBA 8, HBD 1, PSA 97.38, QED 0.36
Compound (SMILES): O=S(=O)(c1cccc2ncccc12)N1CCC(CCN2CCN(c3cccc(Cl)c3)CC2)CC1
InChIKey: LVRYFOYDXSSYJJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-Raclopride from human dopamine D2L receptor expressed in HEK293 cell membranes after 1 hr by microbeta liquid scintillation counting analysis
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 499.08, ALogP 4.5, HBA 5, HBD 0, PSA 56.75, QED 0.5
Compound (SMILES): N#Cc1ccc(-c2cccc3ncnn23)c(Cl)c1
InChIKey: RTUWOCQLXWOWRJ-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: Inhibition of full length HIF-PHD1 (unknown origin) expressed in baculovirus infected sf9 cells using DLDLEMLAPYIPMDDDFQL/2-Oxoglutarate as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by UPLC-MS analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 254.68, ALogP 2.92, HBA 4, HBD 0, PSA 53.98, QED 0.67
Compound (SMILES): CC1=CCCN(c2nc3c(Cn4nc(C(=O)O)cc4C)cc(Cl)cc3s2)C1
InChIKey: UAXANUPFKSSNSO-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70597
Assay: Antagonist activity at rat EP1 receptor expressed in African green monkey COS1 cells assessed as inhibition of prostaglandin-E2-induced increase in intracellular calcium level preincubated for 60 secs followed by prostaglandin-E2 addition measured for 60 secs by Fluo 4-AM dye based fluorescence assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 402.91, ALogP 4.36, HBA 6, HBD 1, PSA 71.25, QED 0.66
Compound (SMILES): Cc1cc2oc(=O)n(CCC(=O)O)c2cc1Cl.NC(CO)(CO)CO
InChIKey: AASVNKPGCOVTCE-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of full length human KMO expressed in HEK293 cells using kynurenine as substrate measured after 20 hrs by LC-MS/MS analysis
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 255.66, ALogP 2.03, HBA 4, HBD 1, PSA 72.44, QED 0.91
Compound (SMILES): CCc1cc(-c2noc(-c3cc(-c4ccccc4)n(CC)n3)n2)c(C)[nH]c1=O
InChIKey: MLXBVNSNQRXSON-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cell membranes after 45 mins by [35S] GTPgammaS binding based scintillation counting analysis
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 375.43, ALogP 3.85, HBA 6, HBD 1, PSA 89.6, QED 0.57
Compound (SMILES): O=C(CS)NCCCCNc1c(Cl)cc(Cl)c2cccnc12
InChIKey: ADHBBMWJPPYKJI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using RHKKAc as substrate by fluorescence assay
Measurement: IC50 = 6880 nM (pChEMBL 5.159999847412109)
Descriptors: MW 358.29, ALogP 3.78, HBA 4, HBD 3, PSA 54.02, QED 0.52
Compound (SMILES): CC1=CCC[C@H]1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)[C@H]2C[C@H](N3CCCC3)C2)c1O
InChIKey: WBYPYLOMGPXCEJ-BFYDXBDKSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at TEV protease cleavage site linked GAL4-VP16-fused recombinant human CXCR2 expressed in cells assessed as inhibition of TEV protease tagged human CXCL1-stimulated beta-arrestin recruitment by CCF4-AM-fluorescence based FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 453.99, ALogP 3.68, HBA 5, HBD 3, PSA 98.74, QED 0.47
Compound (SMILES): S=C(Nc1ccccc1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: FRDCQHMUNAXNJF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant N-terminal GST-tagged EGFR (668 to 1210 residues) expressed in baculovirus infected Sf9 insect cells using KHKKLAEGSAYEEV as substrate after 30 mins in presence of gamma-[32P]ATP by densitometry
Measurement: IC50 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 450.37, ALogP 5.94, HBA 4, HBD 3, PSA 61.87, QED 0.33
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(CC#Cc4cccc(OC(F)(F)F)c4)c3)nc2n(CCC)c1=O
InChIKey: GGTHYPITPRRLLH-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-MRS-1754 from human adenosine A2B receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 500.48, ALogP 3.52, HBA 8, HBD 1, PSA 99.73, QED 0.39
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(O)c3c(C)cccc32)cc1
InChIKey: OAILZIXLSBGBEW-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H] (Arg8)-vasopressin from human vasopressin V2 receptor expressed in CHOK1 cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 414.51, ALogP 5.03, HBA 3, HBD 2, PSA 69.64, QED 0.63
Compound (SMILES): COC(=O)[C@H]1[C@](C)([C@@H](CCO)C(=O)OC)CC[C@H]2C(=O)O[C@H](c3ccoc3)C[C@]12C
InChIKey: PXSKYKYOGRCJTR-YGQHUFLISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa-type opioid receptor expressed in CHO-K1 cells assessed as forskolin-induced cAMP accumulation after 30 mins in presence of forskolin by luminescence-based HitHunter cAMP assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.47, ALogP 2.65, HBA 8, HBD 1, PSA 112.27, QED 0.55
Compound (SMILES): CC(c1c(F)cc2ncc(-c3cnn(C)c3)cc2c1F)n1nnc2ncc(-c3ccncc3)nc21
InChIKey: JNQFWVJJQCBOFV-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using TK substrate-biotin peptide as substrate preincubated for 5 to 10 mins followed by ATP addition measured after 30 mins by HTRF assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 469.46, ALogP 4.12, HBA 9, HBD 0, PSA 100.09, QED 0.38
Compound (SMILES): Nc1cc(Nc2cc(Cl)c3n(c2=O)C2(CCCCC2)NC3=O)ncn1
InChIKey: XCYFTLJVXBVKHG-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of full length GST-tagged recombinant human MNK1 expressed in insect cells using Ac-TATKSGSTTKNR-NH2 as substrate preincubated for 5 mins followed by ATP addition measured after 40 mins by ADP-Glo assay
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 360.81, ALogP 1.98, HBA 7, HBD 3, PSA 114.93, QED 0.75
Compound (SMILES): CCC(C)(C)C(=O)N(C)Cc1cc(F)ccc1F
InChIKey: ODORQPJVMIEQPN-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIP1 in human HT-29 cells assessed as reduction in TNFalpha/z-VAD-FMK-induced necrosis after 24 hrs by Cell Titer-Glo luminescent cell viability assay
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 255.31, ALogP 3.36, HBA 1, HBD 0, PSA 20.31, QED 0.81
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCCC2CCCCN2)cc1F
InChIKey: FZJRGTLSZSRPGF-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human Nav1.7 expressed in HEK293 cells assessed as reduction in peak inward current at -60 mV holding potential measured after 600 secs by IonWorks Barracuda patch-clamp assay
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 418.95, ALogP 3.68, HBA 6, HBD 3, PSA 83.12, QED 0.64
Compound (SMILES): O=C(CCCOc1ccccc1C(=O)Nc1ncnc2[nH]cnc12)NO
InChIKey: UGORVKFJJNGIEH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant human N-terminal His-tagged BRD4 bromodomain 1 (49 to 170 residues) expressed in Escherichia coli using biotinylated peptide containing acetylated lysine as substrate pretreated for 15 mins followed by substrate addition after 1 hr by TR-FRET assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 356.34, ALogP 1.27, HBA 7, HBD 4, PSA 142.12, QED 0.28
Compound (SMILES): CC(C(=O)NCc1ccc(C(C)(C)C)nc1OC1CCCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: HQPHZZAVACECMN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin induced calcium influx pretreated for 6 mins followed by capsaicin addition by Fluo-4/Pluronic F127 probe based FLIPR method
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 491.63, ALogP 4.63, HBA 5, HBD 2, PSA 97.39, QED 0.56
Compound (SMILES): O=Cc1cccc(-c2cnc3ccc(Cl)nn23)c1
InChIKey: WLUFZZMAAGDSJH-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 257.68, ALogP 2.86, HBA 4, HBD 0, PSA 47.26, QED 0.66
Compound (SMILES): FC(F)(F)c1ccc2[nH]c(-c3ccc(N4CCC5(CC4)OC(Cc4cc(Cl)cc(Cl)c4)c4ccccc45)nc3)nc2c1
InChIKey: SAIFQQGWXMMOMC-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in yeast membrane fraction assessed as inhibition of triglyceride formation using diolein/oleoyl-CoA as substrate measured after 1 hr by 7-diethylamino-3-(4'-maleimidylphenyl)-4-methylcoumarin based fluorescence analysis
Measurement: IC50 = 8704 nM (pChEMBL 5.059999942779541)
Descriptors: MW 609.48, ALogP 8.76, HBA 4, HBD 1, PSA 54.04, QED 0.22