lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4ccc(NC(=O)Cc6ccccc6)cc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: FLSSYBVMHIZHOY-ZGELKJLSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOR expressed in CHO cell membranes incubated for 30 mins by liquid scintillation counting
Measurement: Ki = 21.4 nM (pChEMBL 7.670000076293945)
Descriptors: MW 590.76, ALogP 6.27, HBA 5, HBD 1, PSA 60.03, QED 0.34
Compound (SMILES): CCC1CC2CC3c4[nH]c5ccc(O)cc5c4CCN(C2)C13
InChIKey: RAUCDOKTMDOIPF-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Partial agonist activity at kappa opioid receptor (unknown origin) expressed in CHO cells by [35S]-GTPgammaS binding assay
Measurement: EC50 = 8750 nM (pChEMBL 5.059999942779541)
Descriptors: MW 296.41, ALogP 3.63, HBA 2, HBD 2, PSA 39.26, QED 0.84
Compound (SMILES): CC(=O)c1c[nH]c2ncnc(N3CCC[C@H]3c3nn4ccc(Cl)c4c(=O)n3-c3cccc(F)c3)c12
InChIKey: RYEBSTXQSOCRQB-SFHVURJKSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full length human p110beta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate measured after 80 mins by transcreener fluorescence polarization assay
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 491.91, ALogP 4.09, HBA 8, HBD 1, PSA 101.18, QED 0.38
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCCC45CCCNC5)cc3)sc2n1
InChIKey: FGHFEFCYVUDVPH-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Biochemical Assay: USP25: The assay was performed in a final volume of 9 uL in assay buffer containing 20 mM Tris-HCl (pH 8.0, (1M Tris-HC1, pH 8.0 solution; Corning 46-031-CM)), 3 mM BME (2-Mercaptoethanol; Sigma 63689-25ML-F), 0.03% BGG (0.22 uM 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 uM 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 pM. Final substrate (Ub -Rh110; Ubiquitin-Rhodamine 110, R&D Systems #U-555) concentration was 25 nM with [Ub -Rh110]Â  Km. 3 uL of 2x enzyme was added to assay plates (pre-stamped with compound) preincubated with USP25 for 30 minutes and then 3 uL of 2x Ub-Rh110 was added to assay plates. Plates were incubated for 45 minutes at room temperature before addition of 3 uL 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 449.62, ALogP 3.88, HBA 6, HBD 3, PSA 83.28, QED 0.55
Compound (SMILES): Cc1cc(N)nc2cc(-c3ccc(CN)cc3)ccc12.Cl.Cl
InChIKey: DNMFGAGUZLYUHT-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse iNOS expressed in Escherichia coli expression system assessed as reduction in NO production in presence of L-arginine measured for 30 sec by hemoglobin capture assay
Measurement: Ki = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 263.34, ALogP 3.25, HBA 3, HBD 2, PSA 64.93, QED 0.75
Compound (SMILES): O=CN(O)C[C@@H](CCc1ccccc1)C(=O)NCNC(=O)c1cccc(-c2ccccc2)n1
InChIKey: NNZSAFXEOILKQR-OAQYLSRUSA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 446.51, ALogP 2.65, HBA 5, HBD 3, PSA 111.63, QED 0.18
Compound (SMILES): CCc1cc(O)cc2c(/C=N/NC(=N)NCCc3ccc(Cl)cc3)c[nH]c12
InChIKey: NQWXHRRWWPCDAJ-BRJLIKDPSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Agonist activity at human RXFP3 expressed in CHOK1 cell membranes assessed as stimulation of [35S]-GTPgammaS binding after 3 hrs by scintillation counting method
Measurement: EC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 383.88, ALogP 3.78, HBA 3, HBD 5, PSA 96.29, QED 0.25
Compound (SMILES): NS(=O)(=O)c1ccc(OCC(O)C[Te]c2ccc3ccccc3c2)cc1
InChIKey: MACPENRSDALHET-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 183.2 nM (pChEMBL 6.739999771118164)
Descriptors: MW 485.03
Compound (SMILES): Nc1nonc1/C(=N/O)N[C@@H]1Cc2ccccc21
InChIKey: OFIMOHDSAAYGBN-MRVPVSSYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Enzyme Assay: HIS-tagged IDO1 protein was recombinantly expressed in Escherichia coli using ZYP5052 autoinduction media supplemented with 500 μM delta aminolevulinic acid for 48 hours at 16 degrees Celsius. IDO1 protein was purified using Ni2+-affinity resin and size exclusion chromatography. Purified protein was then diluted in assay buffer (50 mM Tris pH 7.0, 1% glycerol, 20 μM methylene blue, 0.05% Tween-20, 20 mM sodium ascorbate, 100 units/mL catalase to obtain a final IDO1 concentration of 40 nM. IDO1 solution (30 μM) or buffer alone (30 μM) were dispensed to wells of the assay plate using a BioRAPTR liquid dispenser (Beckman Coulter). Assay plates containing compound and IDO1 enzyme were incubated at room temperature for 30 minutes. Afterwards, 10 μL of 400 μM tryptophan in assay buffer were added to each well of the assay plate using a BioRAPTR liquid dispenser. Plates were incubated at room temperature for 60 minutes and reactions were quenched by addition of 10 μL of 0.5 M methyl isonipecotate in dimethyl sulfoxide. Plates were sealed and incubated at 37° C. for 4 hours or 50° C. for 2 h. The plates are allowed to cool and then centrifuged for 1 minute at 1000×g. The resulting fluoresence was measured in an Envision plate reader (Perkin Elmer) with a 400/25 nm excitation filter and an 510/20 nm emission filter.
Measurement: IC50 = 75.8 nM (pChEMBL 7.119999885559082)
Descriptors: MW 245.24, ALogP 0.67, HBA 6, HBD 3, PSA 109.56, QED 0.31
Compound (SMILES): CCC(=O)N[C@@H](CCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: QJZDTDUMJIUCEP-NPVFWKKLSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK136 from human NPY Y1 receptor expressed in human MCF7 cells by liquid scintillation counting
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 1762.1
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)O
InChIKey: OTCJJEBMSGIKGU-OSYMYGHISA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Non-competitive mixed-type inhibition of SDS-activated human erythrocytes 20S proteasome chymotrypsin like activity using Suc-LLVY-AMC as substrate measured every 2 mins up to 60 mins by fluorescence assay
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 1707.03
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc3oc(-c4ccc(NS(=O)(=O)c5ccc(Cl)s5)cc4)nc3c2)cc1
InChIKey: PKSKSJGVGSGVRV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human PTPN2 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 576.08, ALogP 5.82, HBA 8, HBD 2, PSA 127.6, QED 0.24
Compound (SMILES): CCCS(=O)(=O)Oc1ccc(NC(=O)C2CCCCC2)cc1
InChIKey: BEDTUCIEQCFUOG-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 = 2409 nM (pChEMBL 5.619999885559082)
Descriptors: MW 325.43, ALogP 3.32, HBA 4, HBD 1, PSA 72.47, QED 0.81
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O
InChIKey: KGZULMBLZSVZNR-JHKJEGEHSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Antagonist activity at rat alpha3beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential by two electrode voltage-clamp assay
Measurement: IC50 = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 3390.84
Compound (SMILES): CN(C)CCCNc1nc(/C=C/c2ccc(S(C)(=O)=O)cc2)nc2ccc(Cl)cc12
InChIKey: KRSFGGHKQWELHV-KPKJPENVSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 D835Y (unknown origin) using TAMRA-Src-tide as substrate measured after 1 hr in presence of ATP at its Km concentration by IMAP-FP assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 444.99, ALogP 4.22, HBA 6, HBD 1, PSA 75.19, QED 0.52
Compound (SMILES): CC1CCCN(S(=O)(=O)c2cc(NC(=O)CN3C(=O)CNC3=O)ccc2Br)C1
InChIKey: ANTNWJRSPNQTEF-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of Alexa Fluor 488 labelled ligand from ATAD2 bromodomain (981 to 1121 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells after 30 mins by TR-FRET assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 473.35, ALogP 1.36, HBA 5, HBD 2, PSA 115.89, QED 0.63
Compound (SMILES): CC(C)C[C@H](NC(=O)CN1CCOCC1)C(=O)N[C@@H](C[C@H]1CC[C@H](C2CCCCC2)CC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)[C@@]1(C)CO1
InChIKey: MUNPGSOQSQLUNU-DJWYHCTHSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of catalytic activity of constitutive proteasome 20s subunit beta2 in human Raji cells incubated for 1 hr by BODIPY(FL)-LU-112 probe based competitive activity based protein profiling assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 752.01, ALogP 3.7, HBA 8, HBD 4, PSA 158.47, QED 0.17
Compound (SMILES): CC(=O)c1ccc(OCCCCN2CCc3ccccc3C2)cc1O
InChIKey: NOUDIJSWICGUNT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide incubated for 15 mins as substrate by Ellman's method
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 339.44, ALogP 3.81, HBA 4, HBD 1, PSA 49.77, QED 0.62
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccn2)cc1)C[C@H]1C[C@@H]1c1cccc(Cl)c1Cl.Cl
InChIKey: JEMQTHDWBCYAAO-BUDDBBPTSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from recombinant human D3 receptor (unknown origin) measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 510.51, ALogP 7.08, HBA 3, HBD 1, PSA 45.23, QED 0.26
Compound (SMILES): CC(Oc1cccc(Cl)c1)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: PIEDPXPDSBJFCQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A expressed in human HEK293 cells assessed as inhibitory constant incubated for 1 hr by radioligand binding assay
Measurement: Ki = 3438 nM (pChEMBL 5.460000038146973)
Descriptors: MW 348.84, ALogP 2, HBA 7, HBD 1, PSA 80.4, QED 0.9
Compound (SMILES): O=C(O)[C@H]1CCCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)C1
InChIKey: LZPFNUFLUGZHSO-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) expressed in baculovirus expression system by kinase-glo luminescence assay
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 459.46, ALogP 2.29, HBA 9, HBD 1, PSA 109.5, QED 0.61
Compound (SMILES): O=C1CCCN1c1ccc(C2CCN(CCc3cnn(-c4nccc5c(=O)[nH]cnc45)c3)CC2)cc1
InChIKey: OTYMAMBJVVRSCZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin) assessed as decrease in demethylation of substrate using peptide (H3(1-21)K4-Me3-GGKBiotin) as substrate and 2OG as cosubstrate pre-incubated for 15 mins before substrate addition followed by centrifugation for 15 secs and measured after 20 mins by Alphascreen assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 483.58, ALogP 3.05, HBA 7, HBD 1, PSA 100.01, QED 0.45
Compound (SMILES): Cn1cc(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)cn1
InChIKey: XZNSLTQVQFNZRP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of bFGFR (unknown origin) incubated for 30 mins by enzyme immunoassay
Measurement: IC50 = 62150 nM (pChEMBL 4.210000038146973)
Descriptors: MW 356.41, ALogP 2.47, HBA 5, HBD 2, PSA 93.09, QED 0.73
Compound (SMILES): Cc1nc2sc(C(=O)NC[C@H](C)c3cc(F)c(N4CC5CCC(C4)N5)cc3F)c(N)c2cc1F
InChIKey: MAHWCFFCPAXVDZ-XGNXJENSSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 489.57, ALogP 4.08, HBA 6, HBD 3, PSA 83.28, QED 0.5
Compound (SMILES): COc1cc(/C=C/C(=O)OCCCCCCCCN(C)CCOC(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
InChIKey: XOVWMWDJBIAHEB-CCEZHUSRSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) in MDCK-MDR1 assessed as inhibtion of hoechst 33342 transport incubated for 30 mins by fluorescence assay
Measurement: EC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 617.74, ALogP 5.42, HBA 11, HBD 0, PSA 111.22, QED 0.1
Compound (SMILES): CCc1cc(-c2cnn(C)c2)cc(S(=O)(=O)c2cnc(CN)s2)c1.Cl
InChIKey: XAJYHKZTSFGXNC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI insect cells incubated for 1 hr by luminescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.48, ALogP 2.4, HBA 7, HBD 1, PSA 90.87, QED 0.75
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(CNC(=O)c3ccc(C(=O)NO)cc3)c2c(=O)n1-c1ccccc1
InChIKey: UDIGTKMLGJNRSL-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta assessed as reduction in PIP3 product complex formation by measuring displacement of biotin-labelled PIP3 from complex using PIP2 as substrate measured after 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 590.6, ALogP 2.43, HBA 12, HBD 6, PSA 226.96, QED 0.11
Compound (SMILES): O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(C(F)(F)F)cc2N2CC[C@H](O)C2)CC1
InChIKey: PICHAYNTYNMQDD-AWEZNQCLSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of MGLL derived from human PC3 cell lysates preincubated for 30 mins followed by JW912 addition after 30 mins by gel-based ABPP assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 523.4, ALogP 4.02, HBA 5, HBD 1, PSA 56.25, QED 0.6
Compound (SMILES): Cc1noc2ccc(Nc3n[nH]c4cccnc34)cc12
InChIKey: FLWCYUXGFBGAIM-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 15 mins followed by substrate addition and measured after 8 mins by LC-MS/MS analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 265.28, ALogP 3.15, HBA 5, HBD 2, PSA 79.63, QED 0.58
Compound (SMILES): O=c1[nH]c2ccc(-n3nnc4c(Cl)cc(-c5ccnn5Cc5ccc(Cl)cn5)cc43)cc2[nH]1
InChIKey: KFGULMUSOJKNHW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human liver microsome CYP2C9 using diclofenac as substrate incubated for 5 to 20 mins by LC-MS/MS analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 477.32, ALogP 4.2, HBA 7, HBD 2, PSA 110.07, QED 0.4
Compound (SMILES): O=C(/C=C/c1ccc(OCc2ccccc2)cc1)NCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: XDSJIKQHXRQOIP-KNTRCKAVSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate pretreated followed by substrate addition and measured after 2 mins by Ellman's method
Measurement: IC50 = 42.6 nM (pChEMBL 7.369999885559082)
Descriptors: MW 477.61, ALogP 5.93, HBA 4, HBD 2, PSA 63.25, QED 0.23
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2cccc(N(C)C)c2)o1
InChIKey: VUKPJINUBVOFGY-GOSISDBHSA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 444.53, ALogP 2.86, HBA 6, HBD 3, PSA 115.12, QED 0.14
Compound (SMILES): O=C(NCc1ncccc1F)c1csc(CCNCc2cccc3[nH]cnc23)n1
InChIKey: VMESCFXCOVWUMB-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Binding affinity to C-terminal FLAG-tagged human ferroportin expressed in Pichia pastoris assessed as reduction in inhibition of binding of TMR-hepcidin to Fpn incubated for 90 mins by fluorescence polarization assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 410.48, ALogP 2.82, HBA 6, HBD 3, PSA 95.59, QED 0.39
Compound (SMILES): CC(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: CJDDQXAFRANGRP-SUMWPZCCSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Mus musculus
UniProt: P06869
Assay: Binding affinity to mouse uPA by SPR assay
Measurement: Kd = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 1229.41
Compound (SMILES): Cc1nc2sc3c(NCC4CC4)nn(C)c3c2c(C)c1Cl
InChIKey: MEKMMZISKWWYPV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of Gqi5-fused human M4 AChR assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 320.85, ALogP 4.28, HBA 5, HBD 1, PSA 42.74, QED 0.78
Compound (SMILES): C=CC(=O)N1CC(NC(=O)Cn2cc(C(=O)N(C)Cc3ccccc3)c3cc(Br)ccc32)C1
InChIKey: AVLGQWHCPAUISH-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Coupled Nucleotide Exchange Assay (20 hours): Purified GDP-bound KRAS protein (aa 1-169), containing both G12C and C118A amino acid substitutions and an N-terminal His-tag, was pre-incubated in assay buffer (25 mM HEPES pH 7.4, 10 mM MgCl2, and 0.01% Triton X-100) with a compound dose-response titration for 20 hours. Following compound pre-incubation, purified SOS protein (aa 564-1049) and GTP (Roche 10106399001) were added to the assay wells and incubated for an additional 30 min (for 5 min compound pre-incubation) or 1 hour (for 2 hour compound pre-incubation). To determine the extent of inhibition of SOS-mediated nucleotide exchange, purified GST-tagged cRAF (aa 1-149), nickel chelate AlphaLISA acceptor beads (PerkinElmer AL108R), and AlphaScreen glutathione donor beads (PerkinElmer 6765302) were added to the assay wells and incubated for 10 minutes. The assay plates were then read on a PerkinElmer EnVision Multilabel Reader, using AlphaScreen® technology, and data were analyzed using a 4-parameter logistic model to calculate IC50 values.
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 509.4, ALogP 3.19, HBA 4, HBD 1, PSA 74.65, QED 0.5
Compound (SMILES): CCCCN(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)c1nc2cc(CC(=O)OC)ccc2o1
InChIKey: ONDKMHVLMLPZCK-UHFFFAOYSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Agonist activity at chemR23 expressed in human CAL1 cells assessed as increase in intracellular calcium ion concentration
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 496.57, ALogP 5.2, HBA 8, HBD 1, PSA 110.03, QED 0.26
Compound (SMILES): CC(=O)NC1=NN(c2ccc(Cl)c(Cl)c2)[C@H](C)C1
InChIKey: AIMHJXGSTIXRJW-SSDOTTSWSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Induction of human c-ABL phosphorylation at Y245/Y412 residues in bacmam-induced HEK-MSR2 cell lysates by in-cell Western blot analysis
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 286.16, ALogP 3.04, HBA 3, HBD 1, PSA 44.7, QED 0.86
Compound (SMILES): O[C@H]1[C@H](n2cnc3c(NC(C4CCC4)C4CCC4)nc(Cl)nc32)[C@H]2C[C@@]2(CCl)[C@H]1O
InChIKey: BEQHYAAIFYRXLC-MXKWNSRKSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5-N-methyluronamide from human A3A adenosine receptor expressed in CHO cell membranes after 60 mins by scintillation proximity assay
Measurement: Ki = 3820 nM (pChEMBL 5.420000076293945)
Descriptors: MW 452.39, ALogP 3.38, HBA 7, HBD 3, PSA 96.09, QED 0.46
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: FCDAJLCDHWZLKC-ASNOGBRRSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity at human CCK1R expressed in human 1321N1 cells assessed as IP1 accumulation after 1 hr by HTRF assay
Measurement: EC50 = 0.9772 nM (pChEMBL 9.010000228881836)
Descriptors: MW 1839.09
Compound (SMILES): C[C@@H]1CN(c2ccc(C(=O)N[C@@H]3CCN(C#N)C3)cc2F)C[C@H](C)O1
InChIKey: KIKXBSPVKMTGPW-VNHYZAJKSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Fluorescence Intensity 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 would 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 0.001 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 Ubiquitin-Rhodamine 110 (U-555; Boston Biochem) at a final concentration of 100 nM. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 487 nm; λ Emission 535 nm.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 346.41, ALogP 1.72, HBA 5, HBD 1, PSA 68.6, QED 0.84
Compound (SMILES): Oc1ccc2c(c1)CCCC(c1ccc(OC(F)(F)F)cc1)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1
InChIKey: CUVIEOMIPZIETH-MHZLTWQESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Estrogen Receptor Coactivator Assay: It is a competition assay, where binding of a test compound to a complex comprised of (i) His6-ERα298-554 protein representing ERα ligand-binding domain, (ii) Tb-labeled His6 antibody, (iii) a fluorescein-labeled PGC1α coactivator peptide (EAEEPSLLKKLLLAPANTQ), and (iv) estradiol, results in a decrease of the TR-FRET signal due to dissociation of the coactivator peptide. His6-ERα298-554 proteins were expressed as WT or D538G or Y537S mutants in E. coli and purified by affinity chromatography. The assay works in a homogeneous mix-and-read format. In a typical experiment, a 4 μL mixture of 0.5 nM His6-ERα298-554, 0.5 nM Tb-labeled His6 antibody, 250 nM PGC1a peptide, and 3 nM estradiol in 100 mM potassium phosphate, pH 7.4, 0.01% Tween-20, 0.02% NaN3, 5 mM DTT, was added to 40 nL test compound in DMSO and incubated overnight at room temperature. The TR-FRET 520:495 nm emission ratio was calculated and used to determine the IC50 value from a dose response curve fit to the 4-parameter logistic equation. The antagonist activity with respect to estrogen receptors in this test is given by the concentration which inhibits 50% of the estrogen receptor activity (or IC50) in nM.
Measurement: IC50 = 1295 nM (pChEMBL 5.889999866485596)
Descriptors: MW 541.59, ALogP 7.4, HBA 4, HBD 1, PSA 41.93, QED 0.3
Compound (SMILES): CC(=O)N1CCN(c2ccc(CN3C[C@H](C)OC[C@H](c4ccccc4)S3(=O)=O)c(F)c2)CC1
InChIKey: KKPFRRKOLHWVLL-MHECFPHRSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Inverse agonist activity at GAL4-fused human RORa expressed in HEK293 cells assessed as activation of basal transcriptional activity by dual-glo luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 475.59, ALogP 2.79, HBA 5, HBD 0, PSA 70.16, QED 0.68
Compound (SMILES): Cc1cccc(C#CC=C2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)n1
InChIKey: RYONOLMMZJYWEO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Displacement of [3H]MPEP from rat mGlu1 receptor expressed in CHO-TREx cell membranes after 30 mins by liquid scintillation spectrometric analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 431.36, ALogP 3.92, HBA 3, HBD 0, PSA 50.27, QED 0.68
Compound (SMILES): C/C(=N\NC(=O)c1nc(N)n(-c2ccc(S(N)(=O)=O)cc2)n1)c1ccccc1
InChIKey: DPLMSZXNZDXGHI-SRZZPIQSSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase-12 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 23.8 nM (pChEMBL 7.619999885559082)
Descriptors: MW 399.44, ALogP 0.65, HBA 8, HBD 3, PSA 158.35, QED 0.42
Compound (SMILES): O=C1c2ccccc2Nc2ccc(F)cc2N1Cc1ccccc1
InChIKey: NKFCUHMOEKHJLB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) expressed in mouse Ba/F3 cells assessed as reduction in cell growth incubated for 72 hrs in presence of 1 ug/ml Cetuximab by celltiter-glo luminescent cell viability assay
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 318.35, ALogP 4.73, HBA 2, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(CS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N(C)[C@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: SONXBYYPVLEZOJ-ZOEGOAMBSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Agonist activity at human CCK2R expressed in human 1321N1 cells assessed as IP1 accumulation after 1 hr by HTRF assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1821.12
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)/C(Cl)=N/Nc2ccc(F)cc2)cc1
InChIKey: AJLMUGVHFFKXAC-MOSHPQCFSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase 7 incubated for 6 hrs prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 46.6 nM (pChEMBL 7.329999923706055)
Descriptors: MW 370.79, ALogP 2.08, HBA 5, HBD 3, PSA 113.65, QED 0.55
Compound (SMILES): NCc1ccc(S(=O)(=O)Cc2ccccc2)s1
InChIKey: RQFDYTYGIXKANU-UHFFFAOYSA-N
Target: Protein-lysine 6-oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P45845
Assay: LOX Enzyme Activity Assay : LOX enzyme was obtained from pig skin by the method of Shackleton et al 1990.
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 267.37, ALogP 2.18, HBA 4, HBD 1, PSA 60.16, QED 0.92
Compound (SMILES): COc1ccccc1-c1cc(CN2C(=O)c3ccccc3S2(=O)=O)on1
InChIKey: OOAQTGMDIZUXLL-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 370.39, ALogP 2.69, HBA 6, HBD 0, PSA 89.71, QED 0.7
Compound (SMILES): CN1C(=O)NS(=O)(=O)c2ccccc21
InChIKey: RQCMUVKZNMGOOY-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase 7 incubated for 1 hr prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 7507 nM (pChEMBL 5.119999885559082)
Descriptors: MW 212.23, ALogP 0.53, HBA 3, HBD 1, PSA 66.48, QED 0.68
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(C)(C)C(=O)O)cc2)o1)[C@@H](CC)N(O)C=O
InChIKey: CSOOXMLPHMLROL-NHCUHLMSSA-N
Target: Tolloid-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L7
Assay: Inhibition of C-terminal Avi-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged recombinant human TLL2 (26 to 1015 amino acids) expressed in CHOE1A cells incubated for 60 mins with promyostatin peptide substrate by FRET based assay
Measurement: IC50 < 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 515.61, ALogP 3.94, HBA 6, HBD 4, PSA 149.18, QED 0.09
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)c1
InChIKey: DGOVBHLIYNOJOQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 C-terminal bromodomain 2 (unknown origin) expressed in Escherichia coli Bl21(DE3) by alpha-screen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 442.54, ALogP 5.43, HBA 6, HBD 2, PSA 67.66, QED 0.43
Compound (SMILES): COc1ncc(-c2cc3c(c(NC(=O)CC4CCOCC4)c2)COC3)cc1NS(C)(=O)=O
InChIKey: LXXXCAGCXBZYMJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p120gamma expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of biotin-PIP3 by HTRF assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 461.54, ALogP 2.91, HBA 7, HBD 2, PSA 115.85, QED 0.65
Compound (SMILES): Cc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)c2[nH]c(C(=O)NC3(C)CC3(F)F)cc12
InChIKey: QFCYAHVJEFQNHG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: TR-FRET Assay: Compound dilution series were prepared in DMSO via an approximately 3-fold serial dilution. Compound dilutions were added directly into white, low-volume assay plates (Perkin Elmer Proxiplate 384 Plus#6008280) using a Labcyte Echo in conjunction with Labcyte Access and Thermo Multidrop CombinL robotics. Compounds were then suspended in eight microliters (μL) of assay buffer (20 mM Sodium Phosphate, pH 6.0, 50 mM NaCl, 1 mM Ethylenediaminetetraacetic acid disodium salt dihydrate, 0.01% Triton X-100, 1 mM DL-Dithiothreitol) containing His-tagged bromodomain, Europium-conjugated anti-His antibody (Invitrogen PV5596) and Alexa-647-conjugated probe.The final concentration of 1× assay mixture contained 2% DMSO, 12 nM His tagged BRD4 (BDI_K57-E168) and 100 nM probe or 4 nM His tagged BRD4 (BDII_E352-M457) and 30 nM probe, and 1 nM Europium-conjugated anti-His-tag antibody, and compound concentrations in the range of: 49.02 μM-0.61 nM or 0.98 μM-0.15 nM.After a one-hour equilibration at room temperature, TR-FRET ratios were determined using an Envision multilabel plate reader (Ex 340, Em 495/520).
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 553.58, ALogP 5.84, HBA 5, HBD 3, PSA 96.35, QED 0.28
Compound (SMILES): N#Cc1cccc(CSc2nc(N)c(C#N)c(-c3ccco3)c2C#N)c1
InChIKey: IYIVPBBGRWZCSP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human A2AR expressed in CHO cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 357.4, ALogP 3.83, HBA 7, HBD 1, PSA 123.42, QED 0.7
Compound (SMILES): COC(=O)c1cccc(CSc2nc(N)c(C#N)c(-c3cccnc3)c2C#N)c1
InChIKey: GHVFGCICMKNGRJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1AR expressed in CHO cell membranes measured after 90 mins by scintillation counting method
Measurement: Ki = 1.18 nM (pChEMBL 8.930000305175781)
Descriptors: MW 401.45, ALogP 3.55, HBA 8, HBD 1, PSA 125.68, QED 0.51
Compound (SMILES): COc1ccc2c(c1)c(-c1[nH]c(NC(C)=O)nc1C)cn2S(=O)(=O)c1cccc(F)c1
InChIKey: FSYOAGJDQOUMRH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells measured after 1 hr by liquid scintillation counter method
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 442.47, ALogP 3.68, HBA 6, HBD 2, PSA 106.08, QED 0.49
Compound (SMILES): COC(=O)N1CCN([C@H]2CC[C@H](Nc3nc(Nc4cnn(C)c4)nc4ccc(C)nc34)CC2)CC1
InChIKey: SZOZZBOATVCCRZ-UAPYVXQJSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in IL1-stimulated human KARPAS-299 cells assessed as fluorescence intensity
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 479.59, ALogP 2.92, HBA 10, HBD 2, PSA 113.33, QED 0.57
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)C1CCC(c2ccccc2)O1)[C@@H](CC)N(O)C=O
InChIKey: QWJSNJDBDYZPHJ-HJLBWTBNSA-N
Target: Tolloid-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L7
Assay: Inhibition of C-terminal Avi-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged recombinant human TLL2 (26 to 1015 amino acids) expressed in CHOE1A cells incubated for 60 mins with promyostatin peptide substrate by FRET based assay
Measurement: IC50 < 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 433.55, ALogP 2.92, HBA 5, HBD 3, PSA 107.97, QED 0.15
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(OCCOCCn3cc(CN(Cc4ccccc4)Cc4cn(CCOCCOc5ccc6c(=O)cc(-c7ccccc7)oc6c5)nn4)nn3)ccc12
InChIKey: HECRCWLTEPGUQM-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp (unknown origin) expressed in human LCC6MDR cells assessed as reversal of paclitaxel resistance after 5 days by MTS/PMS assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 885.98, ALogP 7.81, HBA 15, HBD 0, PSA 162, QED 0.06
Compound (SMILES): O=C(NCc1ncccc1Cl)c1csc(CCNCc2nc3ccccc3[nH]2)n1
InChIKey: QWRABIBEWZGTNK-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHI9
Assay: Inhibition of ferroportin in mouse J774 cells assessed as reduction in binding of hepcidin to ferroportin pre-incubated for 15 mins before TMR-hepcidin addition and further incubated for 2 hrs by fluorescence based hepcidin internalization assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 426.93, ALogP 3.33, HBA 6, HBD 3, PSA 95.59, QED 0.38
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(NS(=O)(=O)C2CCCC2)c2cn[nH]c2c1
InChIKey: WTFWXXWVUZPMIY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human Gst-tagged JAK1 (850 to 1154 residues) expressed in baculovirus using biotin-synthetic peptide as substrate after 40 mins by HTRF assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 403.48, ALogP 4.32, HBA 4, HBD 3, PSA 95.08, QED 0.59
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCN(S(C)(=O)=O)c2ccc(Cc3ccccc3)cc21.O=C(O)C(F)(F)F
InChIKey: MFXUORIZUYWLGB-ZDGKEXRSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu opioid receptor expressed in rat C6 cell membranes assessed as stimulation of [35S]GTPgammaS binding measured after 1 hr
Measurement: EC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 507.66, ALogP 3.5, HBA 5, HBD 3, PSA 112.73, QED 0.45
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2ccc(C(=O)NCP(=O)(O)O)c(OCC)c2)n1)[C@@H](CC)N(O)C=O.O=CO
InChIKey: NIDHBFWNQJBJMO-OSMGBBKRSA-N
Target: Tolloid-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L7
Assay: Inhibition of C-terminal Avi-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged recombinant human TLL2 (26 to 1015 amino acids) expressed in CHOE1A cells incubated for 60 mins with promyostatin peptide substrate by FRET based assay
Measurement: IC50 < 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 621.63, ALogP 2.64, HBA 8, HBD 6, PSA 207.49, QED 0.04
Compound (SMILES): CC(C)(C)C(=O)N1N=CC[C@H]1c1ccccc1
InChIKey: NJQVSLWJBLPTMD-LBPRGKRZSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60855
Assay: Inhibition of (14-(2-{[3-({2-{[4-(cyanomethyl)phenyl]amino}-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-4-pyrimidinyl}amino)propyl]amino}-2-oxoethyl)-16,16,18,18-tetramethyl-6,7,7a,8a,9,10,16,18-octahydrobenzo[2''3'']indolizino[8'',7'':5',6']pyrano[3',2':3,4]pyrido-[1,2-a]indol-5-ium-2-sulfonate binding to mouse RIP1 (1 to 378) expressed in baculovirus expression system preincubated for 10 mins followed by fluorescently labeled ATP-competitive ligand addition and measured after 20 mins by fluorescence polarization assay
Measurement: IC50 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 230.31, ALogP 2.99, HBA 2, HBD 0, PSA 32.67, QED 0.73
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc4c(c3)C[C@@H](C(=O)O)C4)sc2n1
InChIKey: KFKVTFVKKCAABS-HNNXBMFYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Biochemical Assay: USP25: The assay was performed in a final volume of 9 uL in assay buffer containing 20 mM Tris-HCl (pH 8.0, (1M Tris-HC1, pH 8.0 solution; Corning 46-031-CM)), 3 mM BME (2-Mercaptoethanol; Sigma 63689-25ML-F), 0.03% BGG (0.22 uM 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 uM 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 pM. Final substrate (Ub -Rh110; Ubiquitin-Rhodamine 110, R&D Systems #U-555) concentration was 25 nM with [Ub -Rh110]Â  Km. 3 uL of 2x enzyme was added to assay plates (pre-stamped with compound) preincubated with USP25 for 30 minutes and then 3 uL of 2x Ub-Rh110 was added to assay plates. Plates were incubated for 45 minutes at room temperature before addition of 3 uL 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 395.48, ALogP 2.96, HBA 5, HBD 3, PSA 105.31, QED 0.62
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cccc(-c2c(-c3ccccc3)oc3ncnc(N[C@H](CO)c4ccccc4)c23)c1
InChIKey: NQAMTZUVRFRJCZ-VMMYIZNOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged human EGFR kinase domain I858R/T790M mutant (696 to 1022 residues) using EGFR L858R/T790M substrate peptide incubated for 120 mins by kinase-Glo plus luminescent kinase assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 533.63, ALogP 5.76, HBA 7, HBD 3, PSA 103.52, QED 0.2
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN3Cc2ccc(Cl)c(Cl)c2)n(C)c1=O
InChIKey: CAUKFPPYVDDRQR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB11 from recombinant human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 380.24, ALogP 1.76, HBA 7, HBD 0, PSA 65.06, QED 0.68
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)NCP(=O)(O)O)c(OCC)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccccc1
InChIKey: GPLSUJIVKJGVGZ-XNMGPUDCSA-N
Target: Tolloid-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L7
Assay: Inhibition of C-terminal Avi-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged recombinant human TLL2 (26 to 1015 amino acids) expressed in CHOE1A cells incubated for 60 mins with promyostatin peptide substrate by FRET based assay
Measurement: IC50 < 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 714.71, ALogP 4.22, HBA 9, HBD 5, PSA 213.81, QED 0.04
Compound (SMILES): CC(C)[C@@H]1NC(=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)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CC(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(=O)N2
InChIKey: UDMJZFWTHJHTRH-IKTQXJCUSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta2/beta3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12391
Assay: Antagonist activity at rat alpha6alpha3beta2beta3 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential by two electrode voltage-clamp assay
Measurement: IC50 = 82.5 nM (pChEMBL 7.079999923706055)
Descriptors: MW 1609.82
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC(n3cc(CNC(=O)CCCCCN)c4ccccc43)CC2)CC1
InChIKey: ZUGCJUUUBNUVGL-GUOBSTCESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOP expressed in CHO cell membrane incubated for 60 mins by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 466.71, ALogP 5.63, HBA 4, HBD 2, PSA 63.29, QED 0.45
Compound (SMILES): COc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccc(C(=O)O)cc2)C3=O)c(C(=O)O)c1
InChIKey: QHHYWNMPTHJEOT-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA12 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 460.4, ALogP 3.14, HBA 6, HBD 3, PSA 150.31, QED 0.47
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](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](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: SGNMWLPVJYQXSL-PIWUVVQVSA-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 presence of 10% FBS by CRE luciferase reporter gene assay
Measurement: EC50 = 0.035 nM (pChEMBL 10.460000038146973)
Descriptors: MW 3696.22
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC(=O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccccc1N
InChIKey: XQXXMXKIOLVKCL-DURWQBQJSA-N
Target: Tolloid-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L7
Assay: Inhibition of C-terminal Avi-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged recombinant human TLL2 (26 to 1015 amino acids) expressed in CHOE1A cells incubated for 60 mins with promyostatin peptide substrate by FRET based assay
Measurement: IC50 < 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 781.77, ALogP 2.66, HBA 12, HBD 7, PSA 294.2, QED 0.02
Compound (SMILES): O=S(=O)(Nc1ccc2oc(-c3ccccc3)nc2c1)c1cccc(C(F)(F)F)c1
InChIKey: UCIXGTJJXBODLR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of human PTPN5 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 418.4, ALogP 5.31, HBA 4, HBD 1, PSA 72.2, QED 0.49
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3Cc2c(F)cccc2Cl)n(C)c1=O
InChIKey: KUGUNHHHNWFJTM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB11 from recombinant human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 377.81, ALogP 1.64, HBA 7, HBD 0, PSA 65.06, QED 0.68
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)/C(Cl)=N/Nc2ccc(Br)cc2)cc1
InChIKey: JYVZUYYLYBNOMS-MOSHPQCFSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase 7 incubated for 6 hrs prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 1034.1 nM (pChEMBL 5.989999771118164)
Descriptors: MW 431.7, ALogP 2.7, HBA 5, HBD 3, PSA 113.65, QED 0.5