lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C[C@@]2(O)NC(=S)NC2=O)c(OC)c1
InChIKey: HCADMEQVRWTPEA-LBPRGKRZSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human carbonic anhydrase 2 at +9, +10 and +11 charge states for protein to compound complex after 10 mins by nanoESI-MS method
Measurement: Kd = 50700 nM (pChEMBL 4.289999961853027)
Descriptors: MW 282.32, ALogP -0.06, HBA 5, HBD 3, PSA 79.82, QED 0.67
Compound (SMILES): COc1cc(C(C)(C)CNC=O)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: YQXBTLYMIWQFAN-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK L1196M mutant (unknown origin) using peptide as substrate measured after 30 mins by fluorescence assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 546.09, ALogP 5.14, HBA 8, HBD 3, PSA 122.31, QED 0.28
Compound (SMILES): Cc1[nH]nc(Nc2cc(N3CCN(C)CC3)nc(Nc3ccc(NC(=O)C4CC4)cc3)n2)c1C
InChIKey: RFFYBTVCHWFYSI-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60855
Assay: Inhibition of RIPK1 in mouse L929sA cells transfected with human Fas assessed as inhibition in TNF-induced necroptosis pretreated for 24 hrs followed by TNF and zVAD.fmk addition measured after 3 hrs by Hoechst 33342/propidium iodide staining-based assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 461.57, ALogP 3.4, HBA 8, HBD 4, PSA 114.1, QED 0.42
Compound (SMILES): CNC(=O)c1ccc(Nc2nc(OC3CCCC3)c3c(-c4ccc5nc(C)oc5c4)c[nH]c3n2)c(Cl)c1
InChIKey: NHAUZBMUXRGRCV-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Radioactivity Based Kinase Assay: The kinase activity is measured using a radioactivity based kinase assay, which measures the incorporation of a radioactively labeled phosphate moiety (for example, 33P labeled phosphate) into a substrate, for example, a peptide substrate. Reduced levels of radioactively labeled phosphate incorporation into the substrate indicates inhibition of kinase activity. In another embodiment, the kinase activity is measured using a time-resolved-fluorescence resonance energy transfer (TR-FRET) based kinase assay, which measures loss of fluorescence as a result of substrate phosphorylation, for example, a peptide substrate (see for example Invitrogen Z'-Lyte Assay®). Increased levels of fluorescence indicates inhibition of kinase activity. In another embodiment, the kinase activity is measured using a competitive tracer binding assay (for example, Invitrogen Lanthascreen® Eu binding assay), which measures fluorescence as a result of tracer binding (for example ATP site binding). Reduced fluorescence indicates displacement of tracer binding, which indicates inhibition of kinase activity.
Measurement: IC50 = 505 nM (pChEMBL 6.300000190734863)
Descriptors: MW 516.99, ALogP 6.15, HBA 7, HBD 3, PSA 117.96, QED 0.25
Compound (SMILES): COC(=O)C(C)Oc1ccc2c(C)cc(=O)oc2c1
InChIKey: NPTOZJLCWXEGKK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P05091
Assay: Competitive inhibition of full length recombinant human ALDH2 expressed in Escherichia coli assessed as reduction in dehydrogenase activity using propionaldehyde as substrate in presence of varying levels NAD+ by Lineweaver-Burk plot analysis
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 262.26, ALogP 2.04, HBA 5, HBD 0, PSA 65.74, QED 0.63
Compound (SMILES): CS(=O)(=O)N1CCC(C(O)c2cncnc2Nc2cccc3ccccc23)CC1
InChIKey: AVJFEJYALJENAB-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: P15539
Assay: Inhibition of mouse CYP11B2 expressed in HEK293 cells using deoxycorticosterone as substrate pretreated for 1 hr followed by substrate addition after 2 hrs by HTRF assay
Measurement: IC50 = 2737 nM (pChEMBL 5.559999942779541)
Descriptors: MW 412.52, ALogP 3.08, HBA 6, HBD 2, PSA 95.42, QED 0.67
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: XTNWQOXFVSNCOT-ZLCORKTQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in CHO cells assessed as increase in IBMX-induced cAMP accumulation after 40 mins
Measurement: EC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 984.17, ALogP -0.5, HBA 10, HBD 12, PSA 344.79, QED 0.05
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C)[C@@H](C)O
InChIKey: RUJVHCPIHUEWNU-JYGHTJCZSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin expressed in drosophila S2 cells using pyrGlu-Arg-Thr-Lys-Arg-7-amido-4-methylcoumarin as substrate after 60 mins by spectrofluorometry method
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 1015.32
Compound (SMILES): CNCc1ccc(-c2cc(F)cc(CCc3cc(C)cc(N)n3)c2)cc1
InChIKey: GVVLUDXSKQBLBI-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human neuronal NOS expressed in Escherichia coli using L-arginine as substrate assessed as reduction in NO production by measuring oxidation of oxyHb to metHb measured for 6 mins by hemoglobin- NO capture assay
Measurement: Ki = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 349.45, ALogP 4.28, HBA 3, HBD 2, PSA 50.94, QED 0.7
Compound (SMILES): COc1cccc(C2CN(c3nc(-c4ccncc4)cc(=O)n3C)CCN2)c1.Cl
InChIKey: RZKVPHYNGOJBII-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human CYP1A2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 377.45, ALogP 2, HBA 7, HBD 1, PSA 72.28, QED 0.75
Compound (SMILES): COC(=O)N1CCN(C(=O)Cc2ccc(F)c(Cl)c2)[C@@H]2[C@@H](N3CC[C@H](O)C3)CCC[C@@H]21
InChIKey: XYUJCLASLNMYPP-LDBRAYGESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from mu-type opioid receptor in guinea pig brain membranes after 120 mins by solid scintillation counting
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 453.94, ALogP 2.29, HBA 5, HBD 1, PSA 73.32, QED 0.76
Compound (SMILES): CCOC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c2nc3nc(-c4cccs4)cc(-c4ccc(F)cc4)c3c(=O)n12
InChIKey: XMDVIFRHQPMKOK-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human membrane-associated carbonic anhydrase 4 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 3960 nM (pChEMBL 5.400000095367432)
Descriptors: MW 590.62, ALogP 3.79, HBA 11, HBD 1, PSA 151.54, QED 0.29
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)NC(CC1CCCCC1)C(=O)NC(CC1CCCCC1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@H](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)NC(CC1CCCCC1)C(N)=O)[C@@H](C)O
InChIKey: DQKKRUOGBSPTET-YIMQJUGWSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human Y2R expressed in CHO cell membranes assessed as [35S]GTPgammaS binding after 120 mins by liquid scintillation method
Measurement: EC50 = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 1895.34
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2C(=O)O)nc2ccsc12
InChIKey: BSWNDEYADIPZAM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase K103N mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 827 nM (pChEMBL 6.079999923706055)
Descriptors: MW 592.7, ALogP 4.01, HBA 10, HBD 3, PSA 171.53, QED 0.27
Compound (SMILES): CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2[C@H]2CCOC2)C1
InChIKey: FLTYKXCCCAPRLV-IBGZPJMESA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Displacement of biotinylated histone H3K14 peptide ligand from human recombinant His-tagged CBP measured after 10 mins by TR-FRET assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 496.56, ALogP 4.17, HBA 7, HBD 0, PSA 68.42, QED 0.54
Compound (SMILES): C[C@@H](NCc1cc([C@]2(C)CCSC(N)=N2)c(F)cc1F)C(F)(F)F
InChIKey: STUTWXRFWQRASH-CLAHSXSESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human H4 cells expressing wild type APP695 assessed as reduction in soluble APPbeta level after 18 hrs by ELISA
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 367.39, ALogP 3.67, HBA 4, HBD 2, PSA 50.41, QED 0.8
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCC(NCc3ccc(O)cc3)CC2)nc2ccsc12
InChIKey: BPJIALFVYJUWEX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase K103N mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 499.64, ALogP 6.19, HBA 8, HBD 3, PSA 103.09, QED 0.28
Compound (SMILES): COc1cc(OCc2cccc(-c3ccccc3)c2C)cc(OC)c1CN[C@@H](CO)C(C)C
InChIKey: MWIRGLMFWXSACP-SANMLTNESA-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 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 449.59, ALogP 5.36, HBA 5, HBD 2, PSA 59.95, QED 0.41
Compound (SMILES): COc1ccccc1-n1nc2c(N)nc(-c3ccccc3)cn2c1=O
InChIKey: YISRNQZWXGMCBQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine receptor A2A expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 333.35, ALogP 2.14, HBA 7, HBD 1, PSA 87.44, QED 0.62
Compound (SMILES): Cc1ccc(C(=O)NCC2c3ccccc3CCN2CCCl)cc1
InChIKey: MYZICIOFVNMBGU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in HEK293 cells assessed as inhibition of forskolin-induced adenylyl cyclase-mediated cAMP accumulation after 30 mins by HTRF assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 342.87, ALogP 3.56, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): O=C(c1csc(-c2ccccc2Cl)n1)N1CCOCC1
InChIKey: BLMQCZWYDUHWRH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at recombinant human 5-HT2A receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 308.79, ALogP 2.94, HBA 4, HBD 0, PSA 42.43, QED 0.86
Compound (SMILES): Cc1cc(OCc2ccccc2SC(F)(F)F)ccc1CCC(=O)O
InChIKey: YGUAMWNBQGXDCP-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in human U2OS cells co-expressing Galpha16 assessed as calcium mobilization by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 1544 nM (pChEMBL 5.809999942779541)
Descriptors: MW 370.39, ALogP 5.2, HBA 3, HBD 1, PSA 46.53, QED 0.68
Compound (SMILES): O=C(c1ccc(-c2cccc(Cl)c2O)s1)c1c(F)ccc(O)c1F
InChIKey: SYXSVGRCUZXSLS-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal 17beta-HSD2 using [2,4,6,7-3H]-E2 as substrate after 20 mins in presence of NAD+ by RP-HPLC method
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 366.77, ALogP 4.99, HBA 4, HBD 2, PSA 57.53, QED 0.64
Compound (SMILES): Cn1nc(-c2cnc(N)c(-n3nnc4ccccc43)n2)nc1C1(c2ccccc2)CC1
InChIKey: XOIZTLBSABIUDC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human His6-tagged PI3Kgamma (144 to 1102 residues) using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 409.46, ALogP 2.67, HBA 9, HBD 1, PSA 113.22, QED 0.49
Compound (SMILES): O=C(C1CCN(c2cc(Oc3ccccc3)ncn2)CC1)N1CCc2ccccc2C1
InChIKey: WXDANDZEXSJAMJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at recombinant human M4 receptor expressed in CHO cells co-expressing Gqi5 by calcium mobilization assay
Measurement: IC50 = 616.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 414.51, ALogP 4.07, HBA 5, HBD 0, PSA 58.56, QED 0.64
Compound (SMILES): Cn1ncc2cc(C(=O)Nc3ccc(F)c(Cl)c3)ccc21
InChIKey: ISZVIYGCASWHFG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA expressed in baculovirus-infected BTI insect cells using p-tyramine as substrate measured for 45 mins in presence of MAOB inhibitor selegiline by continuous fluorescence-based method
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 303.72, ALogP 3.62, HBA 3, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): CC1(C)OCCN(c2cccc(-c3cc(C(F)(F)F)c4c(N)ncnn34)c2)C1=O
InChIKey: DMOQMBXMCNQCAD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) after 60 mins using fluorescein-labeled kinase tracer by HTRF assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 405.38, ALogP 3.14, HBA 6, HBD 1, PSA 85.75, QED 0.71
Compound (SMILES): C[C@H](C(=O)NO)N1CCNc2cc(OCc3cc(Cl)cc(Cl)c3)ccc2S1
InChIKey: GJTGLTLYZVNCQU-LLVKDONJSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE in human PBMC assessed as inhibition of LPS-stimulated TNFalpha production
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 428.34, ALogP 4.2, HBA 6, HBD 3, PSA 73.83, QED 0.38
Compound (SMILES): CNS(=O)(=O)c1cccc(Nc2cc(Nc3ccc(Cl)cn3)ncn2)c1
InChIKey: IRQFZJPZSCQTJK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 390.86, ALogP 2.92, HBA 7, HBD 3, PSA 108.9, QED 0.59
Compound (SMILES): CCCCCn1c(=O)n(CC(=O)NC2CCCCC2)c(=O)c2c(OC)cccc21
InChIKey: OFEOJBPEUUXVJV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2 receptor (unknown origin) expressed in CHO cells co-expressing G-alpha16 incubated for 24 hrs by fluo-4 AM dye based whole-cell calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.51, ALogP 2.81, HBA 6, HBD 1, PSA 82.33, QED 0.69
Compound (SMILES): C[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=N)N)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: DSHUNBRMEHGMBF-CCKFTAQKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from delta-opioid receptor in Wistar rat brain membrane after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 497.56, ALogP -1.38, HBA 6, HBD 8, PSA 212.52, QED 0.13
Compound (SMILES): CC(=O)Nc1ccc(CNc2cccc(Oc3ccc(S(C)(=O)=O)cc3-c3cn(C)c(=O)c4cncn34)c2)cc1
InChIKey: AYWNRGNYMALBNW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD2 (333 to 460 residues) (unknown origin) using histone H4 peptide as substrate preincubated for 15 mins followed by addition of substrate measured after 60 mins by AlphaScreen assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 557.63, ALogP 4.47, HBA 9, HBD 2, PSA 123.8, QED 0.29
Compound (SMILES): N=C1NC[C@H](CO)N1CCc1ccc(Cl)c(Cl)c1
InChIKey: BZQVZMJABVBOEK-SECBINFHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK cell membranes after 2 hrs
Measurement: Ki = 1045 nM (pChEMBL 5.980000019073486)
Descriptors: MW 288.18, ALogP 1.74, HBA 2, HBD 3, PSA 59.35, QED 0.79
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)C4CC4)cc3)nc(N3CCCCC3)n2)n[nH]1
InChIKey: KDKOAASLSAXLGH-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60855
Assay: Inhibition of RIPK1 in mouse L929sA cells transfected with human Fas assessed as inhibition in TNF-induced necroptosis pretreated for 24 hrs followed by TNF and zVAD.fmk addition measured after 3 hrs by Hoechst 33342/propidium iodide staining-based assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 450.57, ALogP 4.14, HBA 8, HBD 3, PSA 111.72, QED 0.49
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3n[nH]cc3Nc3ncnc4ccsc34)cc2)CC1
InChIKey: NPLHHQHEODJUBY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK4/Cyclin D1 using RB protein as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition measure after 120 mins by filter binding method
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 448.56, ALogP 3.16, HBA 8, HBD 3, PSA 102.07, QED 0.42
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: FJGHRYWGHDHAQK-GHRODQMOSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Antagonist activity at rat alpha6/alpha3beta4 nACHR expressed in xenopous laevis oocyte assessed as inhibition of ACh induced channel current after 5 mins at -70 mV holding potential by two electrode voltage clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1429.7
Compound (SMILES): CN1C[C@@H](Nc2cnn(C)c(=O)c2Cl)C[C@@H](c2ccccc2)C1
InChIKey: ZJYJXUJUQQPMJB-KGLIPLIRSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of GSK3103956A from human BRD4 (1 to 477 residues) BD1 Y390A mutant incubated for 30 mins in dark by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 332.84, ALogP 2.33, HBA 5, HBD 1, PSA 50.16, QED 0.94
Compound (SMILES): COc1ccc(N(C)C(=O)c2ccc(O)cc2O)cc1
InChIKey: KNKGXDUKUWVGRE-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of fluorescein-labelled VER160364 from HSP90A (unknown origin) after 90 mins by fluorescence polarization assay
Measurement: Ki = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 273.29, ALogP 2.38, HBA 4, HBD 2, PSA 70, QED 0.9
Compound (SMILES): O=C(O)CCc1cc(F)c(OCc2c(-c3ccc(Cl)cc3)noc2C(F)(F)F)c(F)c1
InChIKey: CLSHJWFHBRVKPA-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 expressed in CHO-K1 cells assessed as increase in intracellular calcium flux by DiscoveRx PathHunter beta-arrestin assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 461.77, ALogP 5.89, HBA 4, HBD 1, PSA 72.56, QED 0.44
Compound (SMILES): CNCc1cc(C#N)cc(CCc2ccc3c(C)cc(N)nc3c2)c1.Cl.Cl
InChIKey: DODHQYYAUVVCHB-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of recombinant human full-length nNOS expressed in Escherichia coli BL21(DE3) assessed as reduction in nitric oxide production using L-arginine as substrate measured for 5 mins in presence of calmodulin/10 uM H4B by hemoglobin capture assay
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 330.44, ALogP 3.5, HBA 4, HBD 2, PSA 74.73, QED 0.75
Compound (SMILES): CNC(C)C(=O)c1ccc(C(F)(F)F)cc1
InChIKey: QLAWAIJPXNKWGH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Activity at DAT (unknown origin) assessed as release of [3H]DA
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 231.22, ALogP 2.5, HBA 2, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): Cc1cc(=O)n(C)c2ccc(NS(=O)(=O)c3ccc(C#N)cc3)cc12
InChIKey: WUCKMZXHDIJUHE-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of human BRPF1 (627 to 740 residues) expressed in Escherichia coli BL21 after 1 hr by BROMOscan assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 353.4, ALogP 2.52, HBA 5, HBD 1, PSA 91.96, QED 0.78
Compound (SMILES): OC(c1cccnc1-c1ccccc1Cl)C(c1cccnc1)c1cccnc1
InChIKey: XSJFHFJEAPYHDH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-MK499 from human ERG IKr channel expressed in HEK293 cell membranes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 387.87, ALogP 5.06, HBA 4, HBD 1, PSA 58.9, QED 0.52
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C
InChIKey: OAGVGSHSICHXNR-OUZQGACWSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin expressed in drosophila S2 cells using pyrGlu-Arg-Thr-Lys-Arg-7-amido-4-methylcoumarin as substrate after 60 mins by spectrofluorometry method
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 1042.34
Compound (SMILES): CC(=O)Nc1nc(NCc2ccccc2)c2ccccc2n1
InChIKey: WVVLINPPZXEPNK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using S-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 60 to 300 secs by Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 292.34, ALogP 3.2, HBA 4, HBD 2, PSA 66.91, QED 0.77
Compound (SMILES): CCc1nc2ccc(C3CCN(CC(=O)N4CC(O)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
InChIKey: USTXXAKVNIABFI-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of glycosylated human ATX using FS-3 as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 573.7, ALogP 4.18, HBA 9, HBD 1, PSA 101, QED 0.35
Compound (SMILES): Fc1ccc(-c2n[nH]c3cc(C(F)(F)F)ccc23)cc1F
InChIKey: MKOVVWJQLPYAMT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Inhibition of full length rat TRPA1 at a holding potential of 15 mV measured after 1 min by PatchXpress electrophysiology assay
Measurement: IC50 = 329 nM (pChEMBL 6.480000019073486)
Descriptors: MW 298.21, ALogP 4.53, HBA 1, HBD 1, PSA 28.68, QED 0.66
Compound (SMILES): O=C(/C=C/c1cccc(Br)c1)c1ccc[nH]1
InChIKey: LCYMZLZXIPGGPA-VOTSOKGWSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human CYP1B1 bound to yeast microsomal membrane using 7-ethoxyresorufin as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 276.13, ALogP 3.67, HBA 1, HBD 1, PSA 32.86, QED 0.67
Compound (SMILES): C=CC(=O)N1CCCC(OCCn2c(=O)c(-c3c(Cl)c(OC)cc(OC)c3Cl)cc3cnc(NC)nc32)C1
InChIKey: DIVGFMHEBBBJGH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 in HUVEC assessed as reduction in FGF2-induced ERK phosphorylation preincubated for 60 mins followed by FGF2 stimulation for 10 mins by AlphaScreen assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 562.45, ALogP 4.02, HBA 9, HBD 1, PSA 107.81, QED 0.39
Compound (SMILES): O=C1C[C@H](c2c[nH]c3ccc(F)cc23)C(=O)N1
InChIKey: MXKLDYKORJEOPR-MRVPVSSYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Assay for IDO1 Enzymatic Activity Determination: To measure enzymatic activity of human IDO1, the reaction mixture contained (final concentrations) potassium phosphate buffer (50 mM, pH 6.5), ascorbic acid (10 mM), methylene blue (5 μM) and human recombinant IDO1 enzyme (prepared as described in Rohrig et al. J Med Chem, 2012, 55, 5270-5290; final concentration 5 μg/mL) without or with the IDO1 inhibitory compounds provided herein at the indicated concentrations (total volume 112.5 μL). The reaction was initiated by the addition of 37.5 μL of L-Trp (final concentration 100 μM) at room temperature. The reaction was conducted at room temperature during 15 minutes and stopped by the addition of 30 μL of 30% (w/v) trichloroacetic acid.To convert N-formylkynurenine into kynurenine, the reaction mixture was incubated at 65° C. for 30 min. Then 120 μL of 2.5% (w/v) 4-(dimethylamino)-benzaldehyde in acetic acid were added and the mixture incubated for 5 min at room temperature. Kynurenine concentrations were determined by measuring the absorbance at 480 nm. A standard curve was made with pure kynurenine. The IDO1 activity was measured as described above using ten serial concentrations of the IDO1 inhibitory compounds provided herein. Data were fitted using the Prism software (GraphPad Software, Inc.).
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 232.21, ALogP 1.44, HBA 2, HBD 2, PSA 61.96, QED 0.73
Compound (SMILES): CC(C)(C)C[C@@H]1NC(=O)CN(CCCc2ccc(F)cc2F)C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2cscn2)NC(=O)[C@H](CC(C)(C)C)NC(=O)[C@@H](Cc2ccccc2)NC1=O
InChIKey: PSRISGPGJYHMPY-HSVGTTOUSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]-CXCL12 from human CXCR7 expressed in CHOK1 cell membranes after 2 hrs by scintillation counting method
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 864.07, ALogP 4.48, HBA 8, HBD 4, PSA 169.91, QED 0.23
Compound (SMILES): O=C(O)c1cc(F)c2nc(N3C4CCC3CC(OCc3c(-c5ccccc5C(F)(F)F)noc3C3CC3)C4)sc2c1
InChIKey: MCRHQPZNLHALQI-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in HEK293T cells assessed as BSEP promoter driven cellular transcriptional activity after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 587.6, ALogP 7.4, HBA 7, HBD 1, PSA 88.69, QED 0.23
Compound (SMILES): O=C(O)c1cccc(CSc2nc(-c3ccccc3)cc(=O)[nH]2)c1
InChIKey: VWIWBLGYPPBMNB-UHFFFAOYSA-N
Target: 2-amino-3-carboxymuconate-6-semialdehyde decarboxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDX5
Assay: Inhibition of human recombinant ACMSD1 expressed in Escherichia coli BL21 (DE3) cells assessed as reduction in conversion of 3-OH-anthranilic acid into ACMS by spectrophotometry
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 338.39, ALogP 3.43, HBA 4, HBD 2, PSA 83.05, QED 0.55
Compound (SMILES): NC(=O)c1sc(Oc2ccccn2)c2c1CCc1cnsc1-2
InChIKey: VVABWBULVNCYQT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 in human SW620 cells assessed as decrease in STAT1 phosphorylation at Ser727 after 2 hrs by Western blot method
Measurement: EC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 329.41, ALogP 3.26, HBA 6, HBD 1, PSA 78.1, QED 0.8
Compound (SMILES): Cc1cc(CS(=O)(=O)c2ccccc2)cc(OCc2ccc(CN3C[C@@H](O)[C@H](O)C3)cc2)c1
InChIKey: AVMNWMSCOPMWAG-CLJLJLNGSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human C-terminal His6-tagged SPHK1 expressed in fall armyworm sf9 cells assessed as reduction in ADP formation using sphingosine as substrate preincubated for 15 mins followed by substrate addition after 1 hr by transcreener-based fluorescence polarization assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 467.59, ALogP 3.09, HBA 6, HBD 2, PSA 87.07, QED 0.53
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)cc2)cc1)C(=O)O
InChIKey: GPMDDUDPGNYEJM-JOCHJYFZSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of full length recombinant human MMP13 expressed in mouse NSO cells using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition measured immediately by fluorescence assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 513.64, ALogP 3.61, HBA 6, HBD 3, PSA 129.22, QED 0.29
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCC23CCCN2CCC3)cc1F
InChIKey: XFWKBJBSEOZBRA-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 inactivated state form expressed in HEK293 cells at -60 mV holding potential by by automated patch clamp electrophysiology assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 430.96, ALogP 3.78, HBA 6, HBD 2, PSA 74.33, QED 0.73
Compound (SMILES): Cc1nnc2n1[C@H]1CCN(Cc3cc4nc(-c5cccc6[nH]ccc56)nc(N5CCOCC5)c4s3)C[C@@H]1CC2
InChIKey: ZRNOFVLNBAYQHX-DFBJGRDBSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins in presence of ATP by HTRF method
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 540.7, ALogP 4.59, HBA 9, HBD 1, PSA 87.99, QED 0.36
Compound (SMILES): O=C(Oc1ccc([N+](=O)[O-])cc1)N1C[C@@H]2[C@H](C1)[C@H]2c1ccn(-c2ccc(F)cc2)n1
InChIKey: IELLBVHKMZEJKJ-RUYXUALKSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of recombinant human FAAH using fluorogenic arachidonoyl-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by fluorescence based assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 408.39, ALogP 3.76, HBA 6, HBD 0, PSA 90.5, QED 0.48
Compound (SMILES): COc1ccc(CNc2nc(N)nc3[nH]c4ccc(O)cc4c23)cc1OC
InChIKey: QQXOSHNOICWNIG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using poly(Glu,Tyr)4:1 as substrate in presence of [gamma-33P]-ATP after 60 mins by scintillation counting analysis
Measurement: Ki = 11070 nM (pChEMBL 4.960000038146973)
Descriptors: MW 365.39, ALogP 3.03, HBA 7, HBD 4, PSA 118.31, QED 0.43
Compound (SMILES): CC(c1ccccc1)N1CCC(N(C)C(=O)c2cn(C)c(=O)c3[nH]ccc23)CC1
InChIKey: YSPRKABKBRUYOT-UHFFFAOYSA-N
Target: Chromatin remodeling regulator CECR2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXF3
Assay: Inhibition of recombinant human N-terminal His6-FLAG-tagged CECR2 expressed in Rosetta2 (DE3) pLysS cells after 60 mins by TR-FRET assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 392.5, ALogP 3.16, HBA 4, HBD 1, PSA 61.34, QED 0.74
Compound (SMILES): COc1cc2c(OC[C@H]3NC(=O)[C@H](C)[C@H]3C)nccc2cc1C(N)=O
InChIKey: LJNLHXYPMKVXJQ-GPCCPHFNSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human PBMC assessed as reduction in R848-stimulated TNF alpha production after 3 hrs
Measurement: IC50 = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 343.38, ALogP 1.49, HBA 5, HBD 2, PSA 103.54, QED 0.86
Compound (SMILES): CCn1c(C(=O)NCC(=O)O)ccc1C(CC)(CC)c1ccc(C#CC(O)(CC)CC)c(C)c1
InChIKey: NWKNLBFKJNNSPQ-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at VDR in human HL60 cells assessed as induction of cell differentiation by measuring increase in NBT positive cells by Wright staining based microscopic method
Measurement: EC50 = 9.36 nM (pChEMBL 8.029999732971191)
Descriptors: MW 466.62, ALogP 4.64, HBA 4, HBD 3, PSA 91.56, QED 0.45
Compound (SMILES): Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN4CCN(CCN5CCOCC5)CC4)c3)c(=O)n12
InChIKey: GYCJIBKTQHKMIU-QHCPKHFHSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human His6-tagged PI3K p110alpha/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 >= 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 613.79, ALogP 3.2, HBA 12, HBD 2, PSA 128.05, QED 0.29
Compound (SMILES): O=S(=O)(c1ccccc1Cl)N1CCN(c2ccc(N3CCCCC3)nn2)CC1
InChIKey: GALPMNRASSAHEH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at human recombinant muscarinic M4 receptor expressed in CHO cells co-transfected with Gqi5 in presence of EC80 acetylcholine by calcium mobilization assay
Measurement: IC50 = 5370.32 nM (pChEMBL 5.269999980926514)
Descriptors: MW 421.95, ALogP 2.63, HBA 6, HBD 0, PSA 69.64, QED 0.76
Compound (SMILES): OCCc1nc(-c2ccc(F)cc2)c(-c2ccnc3[nH]c(-c4ccccc4)cc23)[nH]1
InChIKey: FOBRPXRJBHDKKT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR L858R mutant cytoplasmic domain expressed in baculovirus expression system preincubated for 20 mins followed by addition of [33P]-ATP measured after 2 hrs by filter-binding method
Measurement: IC50 < 0.3 nM (pChEMBL 9.52299976348877)
Descriptors: MW 398.44, ALogP 4.96, HBA 3, HBD 3, PSA 77.59, QED 0.39
Compound (SMILES): O=C(NO)c1ccc(F)c(NCc2ccccc2)c1
InChIKey: PLLUTBVOQHGCEM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human full length C-terminal FLAG-tagged HDAC1 expressed in fall armyworm Sf9 cells using fluorogenic ZMAL as substrate after 90 mins by fluorimetric analysis
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 260.27, ALogP 2.56, HBA 3, HBD 3, PSA 61.36, QED 0.58
Compound (SMILES): CC1COCCN1Cc1ccc(NC(=O)/C=C/c2cnccc2-c2cnn(C)c2)cc1
InChIKey: BSOKQZFUZVLTAW-VMPITWQZSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 in human SW480 cells assessed as reduction in IFN-gamma induced STAT1 phosphorylation at Ser727 residues preincubated for 2 hrs followed by IFN-gamma addition measured after 1 hr by In-cell western assay
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 417.51, ALogP 3.35, HBA 6, HBD 1, PSA 72.28, QED 0.62
Compound (SMILES): CCNc1nc(NCCc2ccccc2)c2ccccc2n1
InChIKey: KIBDZBXFNYGLIL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using S-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 60 to 300 secs by Ellman's method
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 292.39, ALogP 3.72, HBA 4, HBD 2, PSA 49.84, QED 0.73
Compound (SMILES): O=C1COC(c2ccc(/C=C/c3cccc(Cl)c3)cc2)=NN1
InChIKey: BHBCCGKLOVGWRQ-SNAWJCMRSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells assessed as reduction in H2O2 production using p-tyramine as substrate pretreated for 30 mins followed by substrate addition after 30 mins by Amplex red reagent based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 312.76, ALogP 3.32, HBA 3, HBD 1, PSA 50.69, QED 0.88
Compound (SMILES): CCC(=O)NC[C@@H]1CCc2ccccc2[C@H]1c1ccccc1
InChIKey: FWZQGGROPIVBIZ-PXNSSMCTSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]-Iodomelatonin from human MT2 receptor expressed in CHO cell membranes after 120 mins by filter binding method
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 293.41, ALogP 3.91, HBA 1, HBD 1, PSA 29.1, QED 0.91
Compound (SMILES): CC(=O)N1C[C@@H](C)N(c2cccc(-c3cc(-c4ccnn4C4CCOCC4)c4c(N)ncnn34)c2)[C@@H](C)C1
InChIKey: JHCGWQGKIHGVDU-KDURUIRLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in BCR-stimulated human B cells assessed as suppression of CD86 expression after 18 hrs by FACS analysis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 514.63, ALogP 3.64, HBA 9, HBD 1, PSA 106.81, QED 0.44
Compound (SMILES): N#Cc1cnn2c(Nc3ccc4c(c3)CCC(=O)N4)cc(N3CCC[C@H]3CC(=O)O)nc12
InChIKey: HZSGYGFOUDGOKL-INIZCTEOSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Binding affinity to N-terminal His6-tagged human BCL6 BTB domain C8Q/C67R/C84N mutant expressed in Escherichia coli BL21 (DE3) by surface plasmon resonance spectrometry
Measurement: Kd = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 431.46, ALogP 2.67, HBA 8, HBD 3, PSA 135.65, QED 0.56
Compound (SMILES): CN(C)CCCC1(c2cccc3ccccc23)OCc2cc(C#N)ccc21
InChIKey: AAWULYVNLMFIDB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT uptake by SERT primary site (S1) (unknown origin) expressed in African green monkey COS1 cells after 10 mins by TopCount scintillation counting method
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 356.47, ALogP 4.83, HBA 3, HBD 0, PSA 36.26, QED 0.66
Compound (SMILES): O=C1/C(=C/c2ccc(C(F)(F)F)cc2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: HEFNTFYNXDZMMG-PMDSDZCYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in CHO cell membranes by microbeta scintillation counting analysis
Measurement: Ki = 83.9 nM (pChEMBL 7.079999923706055)
Descriptors: MW 497.51, ALogP 4.24, HBA 5, HBD 2, PSA 70, QED 0.62
Compound (SMILES): O=C(COc1cc2[nH]c(C(=O)N[C@H](CO)c3ccc(C(=O)O)cc3)cc2cc1Cl)NCCO
InChIKey: XGDHHSGGMJZWOE-GOSISDBHSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of PHGDH (unknown origin) by FLINT method
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 475.89, ALogP 1.47, HBA 6, HBD 6, PSA 160.98, QED 0.26
Compound (SMILES): COc1cc2c(OC[C@@H]3CCC(=O)N3)ccnc2cc1C(N)=O
InChIKey: IUEIQDIJUPIDTQ-VIFPVBQESA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of N-terminal His6-tagged human full length IRAK4 preincubated for 20 mins followed by biotinylated-AGAGRDKYKTLRQIR substrate addition in presence of ATP measured after 60 mins by DELFIA method
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 315.33, ALogP 1, HBA 5, HBD 2, PSA 103.54, QED 0.86
Compound (SMILES): O=C(Nc1ccccc1[N+](=O)[O-])c1ccc(Cl)cc1
InChIKey: QRNARETZUBLMFL-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of PHGDH in human SiHa cells assessed as reduction in cell viability in serine repleted medium after 5 days by presto blue assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 276.68, ALogP 3.5, HBA 3, HBD 1, PSA 72.24, QED 0.69
Compound (SMILES): CCCCC1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCCN3C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc3ccccc3)NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N2
InChIKey: STRDHBVHNPBKSI-TUWKVOSSSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using Suc(OMe)-AAPV-pNA as substrate after 30 mins
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 1488.8
Compound (SMILES): CC(C)N1CCC(N(C)C(=O)c2cn(C)c(=O)c3[nH]ccc23)CC1
InChIKey: UCWKWRGXGSXQND-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant human N-terminal His6-FLAG-tagged BRD4 bromodomain 1 expressed in Rosetta2 (DE3) pLysS cells after 60 mins by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 330.43, ALogP 1.81, HBA 4, HBD 1, PSA 61.34, QED 0.93
Compound (SMILES): c1ccc(C[C@@H]2CNCCCN2Cc2ccccc2)cc1
InChIKey: PHVFLVIHPOWZAL-LJQANCHMSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-DTG from sigma2 receptor in rat liver membranes after 120 mins by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 280.42, ALogP 3.09, HBA 2, HBD 1, PSA 15.27, QED 0.93
Compound (SMILES): COc1ccc2cccc(CCC(=O)NCCF)c2n1
InChIKey: OOGPDGNESZQOOC-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in HEK or CHO cell membranes after 120 mins
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 276.31, ALogP 2.26, HBA 3, HBD 1, PSA 51.22, QED 0.88
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](CCC(=O)NCCCOCCOCCOCCCNC(=O)COCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC(C)(Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)NC(CCCC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)NC)C(=O)N[C@@H](CC(N)=O)C(=O)O)C(=O)O)CC1
InChIKey: LSYQZQURNCICEV-DEJRTDMUSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BZ39
Assay: Agonist activity at mouse NMUR2 expressed in CHO cells assessed as increase in intracellular calcium influx after 180 secs by Fluo 4-AM dye based FLIPR assay
Measurement: EC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 1931.44
Compound (SMILES): c1coc(-c2nnc(Cc3nc4ccccc4[nH]3)o2)c1
InChIKey: KKBZFKFELQABBZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF induced EGFR phosphorylation in human KB cells preincubated for 90 mins followed by EGF addition for 5 mins by sandwich ELISA method
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 266.26, ALogP 2.8, HBA 5, HBD 1, PSA 80.74, QED 0.62
Compound (SMILES): CC(C(=O)O)N(OCc1ccccc1Cl)C(=O)c1ccccc1
InChIKey: VCRUXZRXARGGIY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Sprague-Dawley rat kidney ALR1 using sodium D-glucuronate as substrate by spectrophotometric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 333.77, ALogP 3.39, HBA 3, HBD 1, PSA 66.84, QED 0.82
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)Cc1cccc(O)c1)c1ccccc1
InChIKey: FYIWCUFRBHMEBW-SBUREZEXSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P14672
Assay: Inhibition of human GLUT4 expressed in CHO cells assessed as reduction in glucose uptake
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 420.48, ALogP 3.68, HBA 3, HBD 3, PSA 78.43, QED 0.52
Compound (SMILES): CS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(OCCCNC(C)(C)CO)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: APXKNAXMBOAREU-PUHDZGQXSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human HA-tagged SGLT1 expressed in HEK293 cells assessed as decrease in [14C]-AMG uptake measured after 1 to 2 hrs by scintillation counting method
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 505.68, ALogP 2.56, HBA 8, HBD 5, PSA 111.41, QED 0.3
Compound (SMILES): CC[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(F)c2c(=O)n1-c1ccc(O)cc1
InChIKey: ZJHXCPWCSKNJTI-HNNXBMFYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human PI3K p110beta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2/ATP as substrate after 30 mins by TR-FRET assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 431.43, ALogP 3.46, HBA 8, HBD 3, PSA 121.61, QED 0.39
Compound (SMILES): O=C(O)CCc1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: LJPFVFTWPCXJNK-UHFFFAOYSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13131
Assay: Activation of CaMKK2-phosphorylated AMPK1 alpha1/beta1/gamma1 (unknown origin) using fluorescein-labeled SAMS peptide as substrate pretreated for 30 mins in presence of AMP followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: EC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 259.09, ALogP 2.89, HBA 2, HBD 2, PSA 65.98, QED 0.89
Compound (SMILES): CCNCc1cc([C@]2(C)CCSC(N)=N2)c(F)cc1F
InChIKey: PKEKOGWSIXFEBA-AWEZNQCLSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D (unknown origin) by cell free assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 299.39, ALogP 2.74, HBA 4, HBD 2, PSA 50.41, QED 0.9
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: IJGDTUJEUFQZLH-VNPODFCCSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human V1a receptor expressed in CHO cells assessed as calcium mobilization measured after 30 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 950.11, ALogP -3.57, HBA 14, HBD 11, PSA 373.51, QED 0.08