lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCN(CC)[C@@H](c1ccccn1)[C@H](c1cccc(C#N)c1)N(CCOC)C[C@@H](C)CO
InChIKey: FZHKDCSMPKURMT-NYMACZPPSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5 in human atrial myocytes assessed as blockade of Ikur current
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 438.62, ALogP 4.04, HBA 6, HBD 1, PSA 72.62, QED 0.48
Compound (SMILES): CCC[C@@H]1NC[C@@H](O)[C@H](O)[C@H]1C(=O)O
InChIKey: FBBVTGIVZAYALR-YWIQKCBGSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine GUS pre-incubated for 5 to 30 mins before 4-methylumbelliferone beta-D-glucuronide substrate addition at pH 4.5
Measurement: Ki = 32230 nM (pChEMBL 4.489999771118164)
Descriptors: MW 203.24, ALogP -0.82, HBA 4, HBD 4, PSA 89.79, QED 0.48
Compound (SMILES): Cn1ncc2c(c1=O)Oc1ccccc1C1=NCCN12
InChIKey: AGQJGVWOKGSHRE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA expressed in insect cell microsomes using kynuramine as substrate preincubated with substrate for 30 mins followed by enzyme addition and measured after 20 mins by fluorescence spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 268.28, ALogP 1.15, HBA 6, HBD 0, PSA 59.72, QED 0.72
Compound (SMILES): C[C@@H]1O[C@H](CNC(=O)/C=C/c2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: NJLORPYFUUWZNP-NPLZYVICSA-N
Target: Fucose-binding lectin PA-IIL (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HYN5
Assay: Competitive inhibition of N-(fluorescein-5-yl)-N'-(alpha-L-fucopyranosyl ethylen)-thiocarbamide binding to Pseudomonas aeruginosa PA14 LecB after 8 to 22 hrs by fluorescence polarization assay
Measurement: IC50 = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 307.35, ALogP -0.31, HBA 5, HBD 4, PSA 99.02, QED 0.57
Compound (SMILES): O=C(Nc1cc2cc[nH]c2cn1)c1ccc(Cl)c(F)c1
InChIKey: VBEFQDCTDAFHBI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus infected BTI-TN-5B1-4 insect cells using p-tyramine as substrate preincubated for 15 mins and measured after 45 mins by resorufin-based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 289.7, ALogP 3.61, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): COc1ccccc1N1CCN(C[C@H]2OCCO[C@@H]2c2ccccc2)CC1
InChIKey: GWNABLDNNOYTMC-FGZHOGPDSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]Prazosin from human recombinant alpha 1B adrenergic receptor expressed in CHO cells incubated for 30 mins by radioligand competition binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 368.48, ALogP 2.97, HBA 5, HBD 0, PSA 34.17, QED 0.81
Compound (SMILES): Cc1cc([Si](C)(C)C)c2cn[nH]c2c1
InChIKey: IBILLQKQCRJSDX-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Binding affinity to recombinant ferrous state of IDO1 (unknown origin) expressed in Escherichia coli assessed as dissociation constant incubated for 30 mins by UV-Visible spectrophotometric method
Measurement: Kd = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 204.35
Compound (SMILES): CN(c1nc(-c2cccnc2)nc2ccccc12)C1CCCCC1
InChIKey: XAEHVHAYPVMIGW-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: High Throughput Screening (HTS) by Fluorescence Polarization (pH = 7.2): The enzyme in GCase enzyme activity buffer (25 μL/well) was added to a 384-well black plate. The fluorescent probe 3 (25 nL/well, 50 nM final concentration) was transferred to a 384-well black plate using a Labcyte Echo 550 Liquid Handler system. Compounds in DMSO stock solution (50 nL) were transferred to the plate. The plate was shaken at room temperature in dark for 20 min. The final concentration was 19.5 nM to 10 μM, 10 concentrations, 2 times dilution. The fluorescence polarization was measured in a Molecular Devices Analyst GT with Ex=535 nm and Em=580 nm, G Factor=1.05. To the recombinant wild type enzyme (22 μM, 95 μL, 1 equiv) in 0.1 M phosphate buffer (pH 7.2) was added 2,5-dioxopyrrolidin-1-yl 3-(2-(2-(4-(4-(2,4-dimethylpyrrolo [1,2-a]pyrimidine-8-carboxamido)phenyl)-1H-1,2,3-triazol-1-yl)ethoxy)ethoxy)propanoate (4) in DMSO (0.89 mM, 5 μL, 2 equiv) in one portion, and was vortexed for 5 sec immediately. At indicated time points, the reaction solution (2 μL) was sampled and diluted (1:3125 dilution) into the assay buffer (50 mM citric acid, 176 mM K2HPO4, and 0.01% Tween-20 at pH 5.9). After 2 h the reaction solution was dialyzed three times with 0.1 M phosphate buffer (pH 7.2). The enzyme was adjusted to the same concentration and sampled for activity. The dilution solutions were assayed with three substrates, resorufin substrate, 4-MU substrate, and natural substrate using the methods described in the examples above without adding compounds.
Measurement: IC50 = 5010 nM (pChEMBL 5.300000190734863)
Descriptors: MW 318.42, ALogP 4.46, HBA 4, HBD 0, PSA 41.91, QED 0.71
Compound (SMILES): Nc1nc2[nH]c(CCc3ccccc3)c(Cc3cccc(Cl)c3)c(=O)n2n1
InChIKey: YQIGSJXFGJOBQR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [3H]-CCR2-RA-[R] from human CCR2 expressed in human U2OS cells incubated for 2 hrs by scintillation spectrometric method
Measurement: Ki = 52.3 nM (pChEMBL 7.28000020980835)
Descriptors: MW 379.85, ALogP 3.03, HBA 5, HBD 2, PSA 89.07, QED 0.56
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(C)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CCCN)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)cc1
InChIKey: JBLNHLFAJCIRCR-VQZZLMDUSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1709.03
Compound (SMILES): Cc1cnc2c(N)c(C(=O)NCCc3c(F)cc(N4CC5CCC(C4)N5)cc3F)sc2n1
InChIKey: MQLOUMARQGGGQC-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Biochemical Assay: Ubiquitin-Rhodamine 110 Assay for USP25 Activity: The assay was performed in a final volume of 9 μL in assay buffer containing 20 mM Tris-HCl (pH 8.0, (1M Tris-HCl, pH 8.0 solution; Corning 46-031-CM)), 3 mM BME (2-Mercaptoethanol; Sigma 63689-25ML-F), 0.03% BGG (0.22 μM filtered, Sigma, G7516-25G), and 0.01% Triton X-100 (Sigma, T9284-10L). Nanoliter quantities of 10-point, 3-fold serial dilution in DMSO was pre-dispensed into 1536 assay plates (Corning, #3724BC) for a final test concentration of 25 μM to 1.3 nM, top to lowest dose, respectively. Enzyme USP25, construct USP25-His6, (Boston Biochem E-546). Concentration and incubation times were optimized for the maximal signal-to-background while maintaining initial velocity conditions at a fixed substrate concentration. The final concentration of the enzyme in the assay was 75 μM. Final substrate (Ub-Rh110: Ubiquitin-Rhodamine 110, R&D Systems #U-555) concentration was 25 nM with [Ub-Rh110]<<Km. 3 μL of 2× enzyme was added to assay plates (pre-stamped with compound) preincubated with USP25 for 30 minutes and then 3 μL of 2×Ub-Rh110 was added to assay plates. Plates were incubated for 45 minutes at room temperature before addition of 3 μL of stop solution (final concentration of 10 mM citric acid (Sigma, 251275-500G)). Fluorescence was read on the Envision (Excitation at 485 nm and Emission at 535 nm; Perkin Elmer) or on the PheraSTAR (Excitation at 485 nm and Emission at 535 nm; BMG Labtech).
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 458.54, ALogP 2.77, HBA 7, HBD 3, PSA 96.17, QED 0.54
Compound (SMILES): CNc1nc(Nc2cnn(CCCCCCC(=O)NO)c2)ncc1Cl
InChIKey: YCNKBPYTVIXQKU-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 367.84, ALogP 2.57, HBA 8, HBD 4, PSA 116.99, QED 0.29
Compound (SMILES): NC1=NN(c2ccc(Cl)c(Cl)c2)CC1
InChIKey: CRLRIZCQVMRUTK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Displacement of Myr-GQQPGKVLGDQRRPSL(K-TAMRA)G-amide from N-terminal-truncated human c-ABL D382N mutant (46 to 534 residues) after 30 mins by fluorescence polarization binding assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 230.1, ALogP 2.48, HBA 3, HBD 1, PSA 41.62, QED 0.8
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN([C@@H]2CCCc4ccccc42)C3)n(C)c1=O
InChIKey: GEMWFQCNZGPNFF-OAHLLOKOSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells preincubated for 30 mins followed by addition of p-tyramine as substrate measured over 45 mins by Amplex Red MAO assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 365.44, ALogP 1.33, HBA 7, HBD 0, PSA 65.06, QED 0.65
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O
InChIKey: QUMQWRMVNBHXTM-LFGSTNDWSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 1750.05
Compound (SMILES): CC(C)(C)NC(=O)C(c1c(C(=O)O)[nH]c2cc(Cl)ccc12)N(C=O)Cc1ccc(OCc2ccccc2Br)cc1
InChIKey: ZYUXHGXGYZXKTO-UHFFFAOYSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Displacement of 5'FAM-LTFEHYWAQLTS from human recombinant MDMX (18 to 111 residues) expressed in Escherichia coli BL21 (DE3) cells measured after 30 mins by fluorescence polarization assay
Measurement: Ki = 5450 nM (pChEMBL 5.260000228881836)
Descriptors: MW 626.94, ALogP 6.48, HBA 4, HBD 3, PSA 111.73, QED 0.17
Compound (SMILES): Cc1ccc(S(=O)(=O)Oc2ccc(NC(=O)C3CCCCCC3)cc2)cc1
InChIKey: AAEQBPCAWGDVED-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of human NPP3 expressed in African green monkey COS7 cell membranes pre-incubated for 10 mins before pNP-TMP substrate addition and further incubated for 15 mins by colorimetric method
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 387.5, ALogP 4.67, HBA 4, HBD 1, PSA 72.47, QED 0.6
Compound (SMILES): Cc1cc(CO)c(O)c2c1C[C@@H](C)OC2=O
InChIKey: YQJFXGMWJVQQTE-SSDOTTSWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB using kynuramine as substrate incubated for 10 mins by UPLC-ESI-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 222.24, ALogP 1.29, HBA 4, HBD 2, PSA 66.76, QED 0.7
Compound (SMILES): CC(C)N1CCN(c2ccc(/C(=C(/CCCO)c3ccccc3)c3cccc(O)c3)cc2)CC1.Cl.Cl
InChIKey: VREKGOHYUPVQSX-NFOZGECASA-N
Target: Steroid hormone receptor ERR2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95718
Assay: Binding affinity to ERRbeta (unknown origin) using fluorescein-conjugated coactivator PGC-1alpha incubated for 1 hr by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.63, ALogP 5.65, HBA 4, HBD 2, PSA 46.94, QED 0.43
Compound (SMILES): C[C@@H]1O[C@H](CNS(=O)(=O)c2ccc(/C=C\c3ccccc3)s2)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: ZNLRDBRCEWBOIA-ZTZIKFLBSA-N
Target: Fucose-binding lectin PA-IIL (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HYN5
Assay: Inhibition of N-(fluorescein-5-yl)-N'-(alpha-L-fucopyranosyl ethylen)thiocarbamide binding to Pseudomonas aeruginosa PA14 LecB incubated for 22 to 24 hrs by fluorescence polarization assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 425.53, ALogP 1.07, HBA 7, HBD 4, PSA 116.09, QED 0.55
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)N)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: XYWRQGXTNVPXDN-FLAUDIHOSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human calcitonin receptor expressed in BHK570 cells assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.029 nM (pChEMBL 10.539999961853027)
Descriptors: MW 3675.25
Compound (SMILES): CN1CCC[C@@H]1COc1cc(COc2ccccc2)on1.Cl
InChIKey: MERLLHGAVCETSP-BTQNPOSSSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from rat brain sigma2 receptor by PDSP assay
Measurement: Ki = 411 nM (pChEMBL 6.389999866485596)
Descriptors: MW 288.35, ALogP 2.73, HBA 5, HBD 0, PSA 47.73, QED 0.82
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)[C@@H](C)CNC3=O)cc(C)c1Cl
InChIKey: QEURJQLBXNSJGE-KRWDZBQOSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bim peptide binding to His6-tagged MBP-fused Mcl-1 (unknown origin) by fluorescence polarization assay
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 539.51, ALogP 6.9, HBA 5, HBD 1, PSA 61.08, QED 0.27
Compound (SMILES): CCc1sc2ncnc(N[C@H](Cc3ccccc3)C(=O)O)c2c1-c1ccc(OCCN2CCN(C)CC2)c(Cl)c1C
InChIKey: IYVGNFZJSMBRMP-HSZRJFAPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 594.18, ALogP 5.62, HBA 8, HBD 2, PSA 90.82, QED 0.23
Compound (SMILES): CC(C)(C)Cc1cnc(CCc2ccc(-c3cccc(F)c3C(=O)O)cc2)n1CCC(=O)O
InChIKey: SUZUAOYIRQLNOG-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS3 expressed in CHOK1 cells measured after 1 hrs by IP-One HTRF assay
Measurement: EC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 452.53, ALogP 5.24, HBA 4, HBD 2, PSA 92.42, QED 0.46
Compound (SMILES): COc1ccccc1N1CCN(CCN2CCc3ncsc3CC2)CC1
InChIKey: MKGANIZVJZGXEI-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in dihydrofolate reductase deficient CHO-K1 cell membrane incubated for 2 hrs by MicroBeta Trilux scintillation counting method
Measurement: Ki = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 372.54, ALogP 2.37, HBA 6, HBD 0, PSA 31.84, QED 0.8
Compound (SMILES): Cc1c(C#N)cccc1[C@@H]1CN2CCN(C(=O)Cc3ccc(-n4cnnn4)cc3)C[C@H]2CO1
InChIKey: VRAKMPVBHWYNGD-GMAHTHKFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 443.51, ALogP 1.67, HBA 8, HBD 0, PSA 100.17, QED 0.6
Compound (SMILES): Cc1ccc(-n2nc(C(=O)N3C[C@@H](C)N[C@@H](C)C3)nc2-c2ccc3c(c2)N(C2CCCC2)[C@H](C)C(=O)N3C)cc1
InChIKey: RCVYHIHRLZXFNV-BHIFYINESA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of 5-FITC labelled (+)-JQ1 from His6-tagged human BRD4 bromodomain 1 expressed in Escherichia coli BL21(DE3) )-codon plus-RIL cells incubated for 4 hrs in dark condition by fluorescence anisotropy binding assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 541.7, ALogP 4.18, HBA 7, HBD 1, PSA 86.6, QED 0.53
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(C(=N)N)c(Cl)c2)c1O.O=CO
InChIKey: COFQTFCMPLJXDQ-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibition of recombinant human N-terminal his-tagged KLK1 (19 to 262 residues) expressed in baculovirus infected sf9 insect cells using R110 labelled GSK3162232A as substrate measured every 30 secs intervals for 5 mins by Rhodamine110 dye-based fluorescence assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 319.75, ALogP 2.59, HBA 4, HBD 4, PSA 108.43, QED 0.51
Compound (SMILES): Cc1ccc2nc(CSc3nnc(NC(=O)Nc4cccc(C)c4C)s3)cc(=O)n2c1
InChIKey: LXDDVLXCLMFJMU-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of His-tagged recombinant human ATP-activated TRKA kinase domain (441 to 796 residues) expressed in baculovirus expression system preincubated with enzyme/ATP mixture for 20 mins followed by TK substrate-biotin addition followed by further incubation for 15 mins in presence of ATP by HTRF assay
Measurement: IC50 = 59.1 nM (pChEMBL 7.230000019073486)
Descriptors: MW 452.57, ALogP 4.41, HBA 8, HBD 2, PSA 101.28, QED 0.34
Compound (SMILES): Cc1ccc2[nH]c3c(c2c1)CNCCC3
InChIKey: AGYKCDXZESDFNO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine as substrate preincubated for 20 mins followed by substrate addition and measured upto 5 mins by Ellman's method
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 200.28, ALogP 2.51, HBA 1, HBD 2, PSA 27.82, QED 0.67
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccccc2)o1)[C@@H](CC)N(C=O)OC(=O)C(C)(C)C
InChIKey: NIWQGPFLQLKRNR-FGZHOGPDSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 513.64, ALogP 4.69, HBA 6, HBD 2, PSA 117.95, QED 0.16
Compound (SMILES): CN(C)c1ccc(C(=O)N(CCCCCC(=O)Nc2cc(F)ccc2N)CC(=O)NCc2ccccc2)cc1
InChIKey: ATAYIUXFFSKHFW-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human full length C-terminal FLAG-tagged HDAC2 expressed in baculovirus infected Sf9 insect cells using Boc-Lys(epsilon-acetyl)-AMC as substrate incubated for 90 mins by fluorescence assay
Measurement: IC50 = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 533.65, ALogP 4.43, HBA 5, HBD 3, PSA 107.77, QED 0.22
Compound (SMILES): O=c1c(-c2ccccc2Cl)c2ccccn2c(=O)n1CCCCN1CCCC(c2c[nH]c3ccc(F)cc23)C1
InChIKey: LYIBNTTXTPQFOH-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 CHO cell membranes measured after 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 545.06, ALogP 6.06, HBA 5, HBD 1, PSA 62.51, QED 0.25
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)NCCN1CCN(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: ZLAXGRCKZJJOJF-FLJNZOMCSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 receptor expressed in CHO-K9 cells after 3 hrs by microbeta2 scintillation counting method
Measurement: Ki = 0.07943 nM (pChEMBL 10.100000381469727)
Descriptors: MW 852.09, ALogP 3.6, HBA 10, HBD 6, PSA 192.68, QED 0.09
Compound (SMILES): O=C(CCCN1[C@@H]2CC[C@H]1CC(O)(c1ccc(Cl)cc1)C2)c1ccc(F)cc1
InChIKey: CXQUOFVDYCOSEZ-TYABSZSSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of PPHT-red from SNAP-tagged human D2LR expressed in CHOK1 cell membranes by TR-FRET assay
Measurement: Ki = 0.05248 nM (pChEMBL 10.279999732971191)
Descriptors: MW 401.91, ALogP 4.96, HBA 3, HBD 1, PSA 40.54, QED 0.7
Compound (SMILES): Cn1cc(Cn2c(=O)c3cc(S(=O)(=O)NC4(C(F)(F)F)CC4)ccc3n(Cc3ccn(C)n3)c2=O)cn1
InChIKey: PHMBUKPLTWFJTD-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: Inhibition of recombinant full-length human C-terminal His6-tagged PARG (1 to 976 residues) expressed in Escherichia coli BL21 (DE3) cells using 6HIS-TEV-PARylated-PARP1 (2 to 1014 residues) as substrate measured after 10 mins by HTRF assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 537.52, ALogP 1.1, HBA 10, HBD 1, PSA 125.81, QED 0.38
Compound (SMILES): Cl.NOC(c1ccccc1)c1ccccc1Br
InChIKey: DRBUKXMGMFEVHA-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells using L-tryptophan as substrate after 20 hrs
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 278.15, ALogP 3.43, HBA 2, HBD 1, PSA 35.25, QED 0.87
Compound (SMILES): COCCN(CCOC)c1cc(N2CCN([C@@H]3CCN(C#N)C3)S2(=O)=O)ccn1
InChIKey: HHWARYHKRMMZCA-QGZVFWFLSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series to be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mMbeta-mercaptoethanol) to the equivalent of 0.05 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of 50 nM of TAMRA labelled peptide linked to ubiquitin via an iso-peptide bond as fluorescence polarisation substrate. Reactions were read immediately after addition of substrate and following a 2 hr incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 540 nm; λ Emission 590 nm.
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 424.53, ALogP 0.1, HBA 8, HBD 0, PSA 102.24, QED 0.51
Compound (SMILES): Cc1c(N2CCN(C)CC2)ccc2c3c(c(=O)oc12)CN(C(=O)c1ccc(NS(C)(=O)=O)cc1)CC3
InChIKey: GMSDHGSEWWVTBL-UHFFFAOYSA-N
Target: C-1-tetrahydrofolate synthase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P11586
Assay: Inhibition of recombinant MTHFD1 (unknown origin) using THF as substrate incubated for 30 mins in presence of NAD
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 510.62, ALogP 2.42, HBA 7, HBD 1, PSA 103.17, QED 0.54
Compound (SMILES): O=C(NCc1cc(F)cc(F)c1)[C@@]1(O)CCN(c2cnc3[nH]ccc3c2)C1=O
InChIKey: DCPZWZZBXOFMHX-IBGZPJMESA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in HUVEC assessed as reduction in viability incubated for 3 days by CyQUANT Direct Cell proliferation assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 386.36, ALogP 1.63, HBA 4, HBD 3, PSA 98.32, QED 0.59
Compound (SMILES): O=C(COc1ccc2c(=O)ccoc2c1)Nc1cccc(NC(=O)c2ccc(Br)cc2)c1
InChIKey: HYWHOYJDSZOFOJ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant human ROCK2 (11 to 552 residues) using KEAKEKRQEQIAKR as substrate incubated for 40 mins in presence of [gamma-33P]ATP and 10 uM ATP by radiometric scintillation counting analysis
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 493.31, ALogP 4.83, HBA 5, HBD 2, PSA 97.64, QED 0.4
Compound (SMILES): COc1nc(N[C@@H](C)c2cc3cc(Cl)ccc3[nH]c2=O)ncc1C#N
InChIKey: QAFWVLDKBWIXLX-VIFPVBQESA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human Myc-DDK-tagged IDH1 R132C mutant assessed as reduction in NADPH consumption pre-incubated for 15 mins followed by alpha-ketoglutarate substrate and NADPH addition after 45 mins by diaphorase and resazurin dye based assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 355.79, ALogP 3.02, HBA 6, HBD 2, PSA 103.69, QED 0.75
Compound (SMILES): CCn1c(CCc2ccc(NC(=O)Nc3ccc(C)c(C)c3)cc2)nc2ccccc21
InChIKey: MSVNNSQRXCDAHI-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of human full length TRKB expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 412.54, ALogP 6.1, HBA 3, HBD 2, PSA 58.95, QED 0.4
Compound (SMILES): Cc1cc(NC(=O)Cn2nnc(-c3ccccc3)n2)n(C2CCOCC2)n1
InChIKey: MOQBNJBKOJUUJU-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of human GIRK1/4 expressed in HEK293 cells co-expressing rat mGlu8 by thallium flux assay
Measurement: EC50 = 2037 nM (pChEMBL 5.690000057220459)
Descriptors: MW 367.41, ALogP 1.84, HBA 8, HBD 1, PSA 99.75, QED 0.74
Compound (SMILES): CCCCc1nc(Cl)c(CNC(=O)C(CS)Cc2ccc(-c3ccccc3)cc2)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: DCFHIJUMSSXYCJ-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of NEP (unknown origin) preincubated for 10 mins followed by fluorogenic substrate addition and measured after 20 mins by fluorescence assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 652.26, ALogP 8.36, HBA 5, HBD 3, PSA 84.22, QED 0.11
Compound (SMILES): C#CCOc1ccc(-c2cc(-c3ccc(OCC#C)cc3)nc(C)n2)cc1
InChIKey: RHLDQPCLYHGQIF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAO-B expressed in baculovirus infected BTI-TN-5B1-4 cells assessed as reduction in production of H202 using p-tyramine as substrate incubated for 30 mins followed by substrate addition by horse radish peroxidase/Amplex red reagent based fluorescence assay
Measurement: IC50 = 7830 nM (pChEMBL 5.110000133514404)
Descriptors: MW 354.41, ALogP 4.14, HBA 4, HBD 0, PSA 44.24, QED 0.62
Compound (SMILES): COc1ccc(-n2c(-c3ccc(C#N)c(F)c3)nc(C(=O)N[C@@H]3CCCNC3)c2C)cc1F
InChIKey: GRPRTGZMLPXPGO-QGZVFWFLSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 in human THP1 cells assessed as induction of CD11b expression after 4 days by LIVE/DEAD violet staining based FACS analysis
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 451.48, ALogP 3.49, HBA 6, HBD 2, PSA 91.97, QED 0.62
Compound (SMILES): CN(CCN(C)c1nnc(NC(=O)Cc2ccccc2)s1)c1nnc(NC(=O)Cc2ccccc2)s1
InChIKey: QDQIIMWFLSYGRJ-UHFFFAOYSA-N
Target: Glutaminase liver isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UI32
Assay: Inhibition of GLS2 (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 522.66, ALogP 3.32, HBA 10, HBD 2, PSA 116.24, QED 0.31
Compound (SMILES): N#Cc1c(/N=C/c2ccc(Cl)cc2)c(C(=O)Nc2ccc(Br)cc2)n2c1CCC2
InChIKey: ZEIPMXOYYDKCBK-LGJNPRDNSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 using arachidonic acid as substrate incubated for 2 mins by ELISA method
Measurement: IC50 = 7530 nM (pChEMBL 5.119999885559082)
Descriptors: MW 467.75, ALogP 5.72, HBA 4, HBD 1, PSA 70.18, QED 0.5
Compound (SMILES): CN1CCN(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](/C=C/c2ncccn2)CCc2ccccc2)CC1
InChIKey: LRYRPRADEHZOOS-OFIGOYSMSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain assessed as rate constant for enzyme-inhibitor-substrate complex using Cbz-Phe-Arg-AMC as substrate measured up to 40 mins by fluorescence assay
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 512.66, ALogP 3.18, HBA 5, HBD 2, PSA 90.46, QED 0.44
Compound (SMILES): O=C(Nc1ccc2[nH]c(=O)oc2c1)C(=O)N1CCN(c2ccc(Cl)cc2)CC1
InChIKey: RKQPOJCTQMJIGR-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Mus musculus
UniProt: Q01097
Assay: Antagonist activity at mouse NR2B receptor expressed in HEK293 cells co-expressing NR1 subunit assessed as reduction in glutamic acid/glycine-induced calcium ion influx by fluorescence based assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 400.82, ALogP 2.06, HBA 5, HBD 2, PSA 98.65, QED 0.64
Compound (SMILES): O=C(Nc1cc(-c2[nH]c(CO)nc2-c2ccc(F)cc2)ccn1)C1CC1
InChIKey: KWAVLFMTWZNHCQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38alpha MAPK (unknown origin) by ADP-Glo assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 352.37, ALogP 3.12, HBA 4, HBD 3, PSA 90.9, QED 0.66
Compound (SMILES): CC(=O)/C(=C\c1ccc(F)cc1Cl)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: XOFJOGPCIQVDEZ-OVCLIPMQSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 6 hrs prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 396.83, ALogP 2.74, HBA 4, HBD 2, PSA 106.33, QED 0.46
Compound (SMILES): CCOc1ccc(-c2ccc(CCCc3nn(-c4ccccc4F)c(=O)n3-c3ccc(C(F)(F)F)cc3)cc2)cc1CC(=O)O
InChIKey: JUIMPRHBFTZNNF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Antagonist activity at recombinant human PPARalpha assessed as inhibition of GW7647-induced receptor activation after overnight incubation by cell-based luciferase reporter gene assay
Measurement: IC50 = 725 nM (pChEMBL 6.139999866485596)
Descriptors: MW 619.62, ALogP 7.05, HBA 6, HBD 1, PSA 86.35, QED 0.16
Compound (SMILES): Cl.OC1CCN=C2c3ccn([C@@H]4O[C@H]([C@H](O)c5ccc(Cl)cc5)[C@@H](O)[C@H]4O)c3N=CN21
InChIKey: TWDSCFQNOKWYNM-XPURXKFLSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in human Granta-519 assessed as reduction in sDMA production incubated for 3 days by Western blotting analysis
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 432.86, ALogP 0.94, HBA 9, HBD 4, PSA 123.04, QED 0.57
Compound (SMILES): CCCCCCC(C)(C)c1cc(OC)c2c(c1)OC(C)(C)c1cnn(CC)c1-2
InChIKey: ANGRMAMXIHZAMM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 159.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 384.56, ALogP 6.45, HBA 4, HBD 0, PSA 36.28, QED 0.49
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: HOOJEMWJHIPLBJ-PGWHAXKSSA-N
Target: BTB/POZ domain-containing protein KCTD12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96CX2
Assay: Displacement of TAMRA-AAG-SLQLPILHHAYLPSIGGV from recombinant human 6X His-tagged KCTD12 T1 domain (27 to 131 residues) expressed in Escherichia coli BL21 DE3 cells by fluorescence polarization assay
Measurement: Ki = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 2029.33
Compound (SMILES): O=C(O)CC[C@H](NC(=O)[C@H](Cc1nn[nH]n1)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)c1cc2cc(Cl)ccc2[nH]1)C(=O)Nc1ccc(OC(F)(F)F)cc1
InChIKey: OQIIPRFMLCIWTR-QMOZSOIISA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Inhibition of C-terminal fluorescein-labeled human cadherin (819 to 873 residues) binding to wild-type C-terminal His6-tagged beta-catenin (138 to 781 residues) expressed in Escherichia coli BL21 DE3 measured after 2.5 hrs by fluorescence polarization assay
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 820.19, ALogP 4.44, HBA 9, HBD 7, PSA 233.18, QED 0.07
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCCOc1ccc3cc(-c4ccccc4)c(=O)oc3c1)CC2
InChIKey: GOCUBCJXKMNDTJ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 (unknown origin) expressed in MDCK cells assessed as reduction in calcein-AM efflux preincubated for 30 mins followed by calcein-AM addition measured after 30 mins by spectrofluorimetric method
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 485.58, ALogP 5.69, HBA 6, HBD 0, PSA 61.14, QED 0.22
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(C)=O)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)C(C)C)C(C)C)[C@@H](C)O
InChIKey: XVWKKRSCYIEPRG-WWPCIRQWSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 > 207 nM (pChEMBL 6.684000015258789)
Descriptors: MW 2995.67
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1SC1CCCCC1
InChIKey: WZHPNNQXMINMAU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 404.99, ALogP 3.94, HBA 4, HBD 2, PSA 89.26, QED 0.67
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NC2CCCCC2)c(SCc2ccccc2)cc1Cl
InChIKey: ZUCBUUIASYMKCB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 439, ALogP 4.34, HBA 4, HBD 2, PSA 89.26, QED 0.66
Compound (SMILES): CC(=O)N1N=C(c2cccc(OS(N)(=O)=O)c2)CC1c1cccc2ccccc12
InChIKey: QIICHUPZBOEEBI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibitory constant incubated for 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 215.7 nM (pChEMBL 6.670000076293945)
Descriptors: MW 409.47, ALogP 3.12, HBA 5, HBD 1, PSA 102.06, QED 0.72
Compound (SMILES): O=c1c2ccccc2nnn1Cc1ccc[n+](Cc2ccccc2[N+](=O)[O-])c1
InChIKey: CBUXCNMZBKLESE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE pre-incubated for 5 mins before butyrylthiocholine iodide substrate addition and measured after 15 mins by Ellman's method
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 374.38, ALogP 2.08, HBA 6, HBD 0, PSA 94.8, QED 0.3
Compound (SMILES): Cc1cc(-c2cnc3ccn(CC(=O)N(C)C)c3c2)ccc1Cl
InChIKey: KQDCJFVXGJPAGK-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]-1-(azetidin-1-yl)-2-(6-(4-fluoro-3-methylphenyl)-1H-pyrrolo[3,2-b]pyridin-1-yl)ethanone from rat adult cortex GluN2B receptor measured after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 327.82, ALogP 3.75, HBA 3, HBD 0, PSA 38.13, QED 0.73
Compound (SMILES): CC(=O)NCCN(Cc1cccc(F)c1)C(=O)c1nn(C)c2c1COc1ccc(Br)cc1-2
InChIKey: XEKGISSNNSOVTC-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR transfected in human HEK293T cells o-expressing pGL3/hBSEP/luc incubated for 24 hrs by Steady-Glo reagent based luciferase reporter gene assay
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 501.36, ALogP 3.66, HBA 5, HBD 1, PSA 76.46, QED 0.56
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)OCC(C)(C)COc2cc(-c4[nH]c([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)nc4Cl)ccc2-3)[nH]1)C(C)C
InChIKey: NZQKFVABVPFHEZ-VOIOCNMVSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 2a infected in human Huh7.5/J6/JFH1/EMCVIRES/hRlucNeo cells assessed as inhibition of replicon levels incubated for 72 hrs by luciferase reporter gene assay
Measurement: IC50 = 0.671 nM (pChEMBL 9.170000076293945)
Descriptors: MW 873.45, ALogP 7.67, HBA 10, HBD 4, PSA 193.1, QED 0.12
Compound (SMILES): C=CCn1c(SCc2ccccn2)nc2c([nH]c3ccccc32)c1=O
InChIKey: CXDFGCDSDWYBPS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1AR expressed in CHO cells incubated for 50 mins by radioligand binding assay
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 348.43, ALogP 3.75, HBA 5, HBD 1, PSA 63.57, QED 0.34
Compound (SMILES): O=C(Nc1cccc(NC(=O)c2ccccc2Br)c1)c1ccco1
InChIKey: FWNHNUDMJPPIIO-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Negative allosteric modulation of PAR1 in human EAhy926 cells assessed as reduction in TFLLRN-NH2-induced intracellular calcium mobilization incubated for 15 mins followed by TFLLRN-NH2 addition by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 385.22, ALogP 4.55, HBA 3, HBD 2, PSA 71.34, QED 0.69
Compound (SMILES): COC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)c1cc2cc([N+](=O)[O-])ccc2[nH]1
InChIKey: QFOGNXBVUMVUOM-GNKBHMEESA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Inhibition of C-terminal fluorescein-labeled human TCF4 (7 to 51 residues) binding to wild-type C-terminal His6-tagged beta-catenin (138 to 781 residues) expressed in Escherichia coli BL21 DE3 measured after 2.5 hrs by fluorescence polarization assay
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 661.62, ALogP 2.05, HBA 9, HBD 6, PSA 247.13, QED 0.06
Compound (SMILES): COc1cc2oc(-c3ccc(NCCNc4c5c(nc6cc(Cl)ccc46)CCCC5)cc3)cc(=O)c2c(OC)c1OC
InChIKey: CHMUJRNDDRQZFR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma butyrylcholinesterase using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins by Ellman's method
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 586.09, ALogP 7.09, HBA 8, HBD 2, PSA 94.85, QED 0.18
Compound (SMILES): O=C(c1cccc(-c2ccccc2)c1)c1cc(=O)n(O)c(=O)[nH]1
InChIKey: INPNKRIYCWWUQZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase polymerase using deoxynucleotide triphosphates and 18 nucleotide DNA primer annealed to 100 nucleotide DNA template after 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 308.29, ALogP 1.67, HBA 5, HBD 2, PSA 92.16, QED 0.57
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)CC1CCSS1
InChIKey: JQVCQRHMQDKKRO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Kinase assay: KINOMEscan is based on a competition binding assay that quantitatively measures the ability of a compound to compete with an immobilized, active-site directed ligand. The assay is performed by combining three components: DNA-tagged kinase; immobilized ligand; and a test compound. The ability of the test compound to compete with the immobilized ligand is measured via quantitative PCR of the DNA tag.For most assays, kinase-tagged T7 phage strains were prepared in an E. coli host derived from the BL21 strain. E. coli were grown to log-phase and infected with T7 phage and incubated with shaking at 32° C. until lysis. The lysates were centrifuged and filtered to remove cell debris. The remaining kinases were produced in HEK-293 cells and subsequently tagged with DNA for qPCR detection. Streptavidin-coated magnetic beads were treated with biotinylated small molecule ligands for 30 minutes at room temperature to generate affinity resins for kinase assays. The liganded beads were blocked with excess biotin and washed with blocking buffer (SeaBlock (Pierce), 1% BSA, 0.05% Tween 20, 1 mM DTT) to remove unbound ligand and to reduce nonspecific binding. Binding reactions were assembled by combining kinases, liganded affinity beads, and test compounds in 1× binding buffer (20% SeaBlock, 0.17×PBS, 0.05% Tween 20, 6 mM DTT). All reactions were performed in polystyrene 96-well plates in a final volume of 0.135 ml. The assay plates were incubated at room temperature with shaking for 1 hour and the affinity beads were washed with wash buffer (1×PBS, 0.05% Tween 20). The beads were then re-suspended in elution buffer (1×PBS, 0.05% Tween 20, 0.5 M non-biotinylated affinity ligand) and incubated at room temperature with shaking for 30 minutes. The kinase concentration in the eluates was measured by qPCR.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 503.02, ALogP 6.52, HBA 7, HBD 2, PSA 87.04, QED 0.36
Compound (SMILES): O=C(O)CC(Nc1ccc(OCCc2ccc3c(n2)NCCC3)nc1)c1ccc(Cl)cc1
InChIKey: VWIHZZGCZDFACI-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of recombinant human integrin alphaV (31 to 992 residues) beta3 (27 to 718 residues) expressed in CHO cells preincubated for 15 mins followed by Cy3B-RGD probe addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 452.94, ALogP 4.74, HBA 6, HBD 3, PSA 96.37, QED 0.43
Compound (SMILES): CCc1ccc(C(=O)N2CCN(CCOc3ccc(OC)cc3)CC2)cc1
InChIKey: JPOKVZABMSIDPD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2R expressed in CHOK1 cells assessed as inhibition of dopamine-induced beta-arrestin recruitment measured after 120 mins by beta-galactosidase based PathHunter assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 368.48, ALogP 3.09, HBA 4, HBD 0, PSA 42.01, QED 0.75
Compound (SMILES): CC(C)N1CCN(C(c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c2ccccn2)CC1
InChIKey: SLKWFYPRHXUEKS-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of N-terminal 6-His-tagged IDH1 R132C mutant (unknown origin) expressed in Escherichia coli BL21 cells using alpha-KG as substrate in presence of NADPH incubated for 40 mins by fluorescence assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 423.65, ALogP 5.5, HBA 4, HBD 1, PSA 39.6, QED 0.7
Compound (SMILES): Cc1c(C)c2ccc(OCC3CCN(C)CC3)cc2oc1=O.Cl
InChIKey: RQUAIDZZEUKRHE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in microsomes of baculovirus-infected insect cell using kynuramine as substrate preincubated for 20 mins followed by protein addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 301.39, ALogP 3.13, HBA 4, HBD 0, PSA 42.68, QED 0.82
Compound (SMILES): N=C(N)NCCC[C@H](N)CNC(=O)NCCCC[C@H](N)C(=O)N[C@H](CCN)C(=O)N1CC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: SEKJOGXOZSQZRN-KNJMJIDISA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Inhibition of biotinylated human VEGF-A165 binding to recombinant human NRP1 receptor after 2 hrs by chemiluminescence analysis relative to control
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 670.82, ALogP -4.36, HBA 10, HBD 14, PSA 358.8, QED 0.03
Compound (SMILES): Clc1cccc(-c2nc(N3CCCCC3)c3nc[nH]c3n2)c1
InChIKey: VLLIHTNLJIYAEM-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2B receptor expressed in HEK-293-A2B cells incubated for 30 mins by scintillation counting method based radioligand competitive binding assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 313.79, ALogP 3.66, HBA 4, HBD 1, PSA 57.7, QED 0.78
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](Cc2cccs2)NC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)CCCSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](CCCNC(=N)N)C(=O)NC2CC2)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: MUJJALQVNDXTIQ-PFAGHSOOSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: In Vitro V2 Receptor Assay: Agonist activity of compounds on the human V2 receptor (h V2R) was determined in a transcriptional reporter gene assay by transiently transfecting an h V2 receptor expression DNA into HEK-293 (human embryonic kidney 293 cell line) cells in concert with a reporter DNA containing intracellular calcium responsive promoter elements regulating expression of firefly luciferase. See Boss, V., Talpade, D. J., Murphy, T. J. J. Biol. Chem. 1996, May 3; 271(18), 10429-10432 for further guidance on this assay. Cells were exposed to serial dilutions of compounds diluted 10-fold per dose for 5 h, followed by lysis of cells, determination of luciferase activity, and determination of compound efficacies and EC50 values through non-linear regression. Desmopressin (dDAVP) was used as an internal control in each experiment.
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 1029.69
Compound (SMILES): Cc1nc(-c2cc(NC(=O)CC(=O)O)ccc2NC(=O)c2cc(Br)c(Br)[nH]2)no1
InChIKey: VQYUKJQPDIGREC-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase using relaxed pNO1 plasmid DNA as substrate incubated for 30 mins by fluorescence assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 527.13, ALogP 3.56, HBA 6, HBD 4, PSA 150.21, QED 0.36