lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCCc1c[nH]c2ncnc(-c3ccc4c(c3)C(NC#N)CCO4)c12
InChIKey: JNDJNJAZKQTMLK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human GST-tagged JAK1 using KAIETDKEYYTVKD-NH2 as substrate in presence of ATP at Km concentration by coupled PK/LDH assay
Measurement: IC50 = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 349.39, ALogP 2.71, HBA 6, HBD 2, PSA 95.85, QED 0.54
Compound (SMILES): O=C(Nc1ccc(Sc2nc3ccccc3s2)cc1)c1cccc(Br)c1
InChIKey: WPERTTSDMZFXKA-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured rhodanese refolding after 45 mins by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 441.38, ALogP 6.46, HBA 4, HBD 1, PSA 41.99, QED 0.4
Compound (SMILES): CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cc(-c3n[nH]c(=O)o3)cnc2N2CCC(N)CC2)cn1
InChIKey: UCFIUPFZVAQTSV-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli GyrB (1 to 220 residues) expressed in Escherichia coli BL21(DE3)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 575.58, ALogP 3.7, HBA 10, HBD 4, PSA 167.95, QED 0.27
Compound (SMILES): O=C(O)c1ccc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)[C@H]2CCCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1Cl
InChIKey: PNCHRTOSQADRJV-HSZRJFAPSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: In Vitro Assay: Nuclear extract preparations and DNA-binding activity/electrophoretic mobility shift assay (EMSA) were carried out as previously described (Zhang X, et al., (2010) Biochem Pharmacol 79:1398-409; Zhang X, et al., (2012) Proc Natl Acad Sci USA 109:9623-8). The 32P-labeled oligonucleotide probes used were hSIE (high affinity sis-inducible element from the c-fos gene, m67 variant, 5′-AGCTTCATTTCCCGTAAATCCCTA) (SEQ ID NO: 1) that binds Stat1 and Stat3 and MGFe (mammary gland factor element from the bovine β-casein gene promoter, 5′-AGATTTCTAGGAATTCAA) (SEQ ID NO: 2) for Stat1 and Stat5 binding. Except where indicated, nuclear extracts were pre-incubated with compound for 30 min at room temperature prior to incubation with the radiolabeled probe for 30 min at 30° C. before subjecting to EMSA analysis. Where appropriate, bands corresponding to Stat3:DNA complexes were scanned and quantified for each concentration of compound using ImageJ and plotted as percent of control (DMSO) against concentration of compound, from which the IC50 values were derived.
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 671.08, ALogP 7.17, HBA 4, HBD 1, PSA 94.99, QED 0.16
Compound (SMILES): CC1(C)CC=C(c2cc(C(C)(C)N3CCN(C(=O)[O-])CC3)ccc2NC(=O)c2nc(C#N)c[nH]2)CC1.[Na+]
InChIKey: LECBBDQNDFHUCP-UHFFFAOYSA-M
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of c-fms in mouse bone marrow macrophages assessed as reduction in recombinant mouse CSF-1-driven cell proliferation by measuring bromodeoxyuridine incorporation incubated for 30 hrs by ELISA
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 490.61, ALogP 4.66, HBA 5, HBD 3, PSA 125.35, QED 0.56
Compound (SMILES): C[C@H](Nc1cc(N[C@H](C)C2CC2)nc(-c2cccc(C(F)(F)F)n2)n1)C1CC1
InChIKey: MEKMADZCSPFPMP-TXEJJXNPSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of DH1 R132C mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 90 mins incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 391.44, ALogP 4.98, HBA 5, HBD 2, PSA 62.73, QED 0.7
Compound (SMILES): CCCc1n[nH]c2c1C(c1ccc(F)cc1)C(C#N)=C(N)O2
InChIKey: HUELBXZTLCJZCA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of recombinant human AKR1C1 expressed in Escherichia coli BL21 cells in presence of 9,10-phenanthrenequinone and NADPH by fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 298.32, ALogP 2.72, HBA 4, HBD 2, PSA 87.72, QED 0.91
Compound (SMILES): CC(C)c1c2ncn(CC3(O)CCN(C(=O)C[C@@H](C)c4ccccc4)CC3)c(=O)c2nn1C
InChIKey: CMWVDWXFTJRJAH-GOSISDBHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Fluorescence Polarisation (FP) Homogeneous Assay: USP7 activity was monitored in a fluorescence polarisation (FP) homogeneous assay using the isopeptide ubiquitin-Lys-TAMRA substrate (U-558, Boston Biochem). Full-length USP7 was purchased from Boston Biochem (His6-USP7FL, E-519). Unless otherwise stated, all other reagents were purchased from Sigma-Aldrich. Enzymatic reactions were conducted in black flat-bottom polystyrene 384-well plates (Nunc) and 15 μL total volume. USP7 (2.5 nM, 5 μL) was incubated in assay buffer (50 mM HEPES (pH 7.2), 150 mM NaCl, 0.5 mM EDTA, 5 mM DTT, 0.05% BSA (w/v), 0.05% CHAPS) in the presence or absence of inhibitor (5 μl). Inhibitors were stored as 10 mM DMSO stocks in an inert environment (low humidity, dark, low oxygen, room temperature) using a Storage Pod System and serial dilutions were prepared in buffer just prior to the assay (from 200 to 0.1 μM, 8 dp curve). Following incubation at room temperature for 30 min, the enzymatic reactions were initiated by dispensing the Ub substrate (250 nM, 5 μL). FP was measured every 15 min over a period of 1.5 h (within the linear range of the assay) using a Synergy 4 plate reader (BioTek) exciting at 530 nm and measuring the amount of parallel and perpendicular light at 575 nm.
Measurement: IC50 = 625 nM (pChEMBL 6.199999809265137)
Descriptors: MW 451.57, ALogP 2.8, HBA 7, HBD 1, PSA 93.25, QED 0.62
Compound (SMILES): CNc1ncc(C(=O)OCc2cccc(C)c2)c2nc(-c3ccco3)nn12
InChIKey: DBMSSTATMGSYKN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cell membranes after 3 hrs by micro beta scintillation counting method
Measurement: Ki = 79.7 nM (pChEMBL 7.099999904632568)
Descriptors: MW 363.38, ALogP 3.09, HBA 8, HBD 1, PSA 94.55, QED 0.54
Compound (SMILES): Cc1cc(O)ccc1-c1c[se]cc1-c1ccc(OCCN2CCCC2)cc1C
InChIKey: XLDRAVHUWZLTID-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at ERbeta (unknown origin) expressed in HEK293T cells assessed as inhibition of 17beta-estradiol stimulated transcriptional activity after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 440.45
Compound (SMILES): Cc1cc(-c2ccc3c(c2)CC[C@H]3N2CC3(CCN(C(=O)NCc4ccc(-c5cnccn5)c(Cl)c4Cl)CC3)C2)ncn1
InChIKey: MBLCFWPQWRBQJH-GDLZYMKVSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at recombinant human GHSR1a expressed in HEK293 cells assessed as induction of intracellular calcium release after 15 mins by FLIPR assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 614.58, ALogP 6.51, HBA 6, HBD 1, PSA 87.14, QED 0.28
Compound (SMILES): O=C(O)c1ccc(-n2cc(CSc3nc4ccccc4c(=O)n3-c3ccc(Br)cc3)nn2)cc1
InChIKey: XZSFYXSOXKNBOD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX2 assessed as reduction in PGF2alpha production using arachidonic acid as substrate by colorimetric method
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 534.4, ALogP 4.72, HBA 8, HBD 1, PSA 102.9, QED 0.25
Compound (SMILES): COc1nc(-c2ccnc(NC(=O)C3CC3)c2)sc1C(=O)NCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: PAFLSTUCWRQLGI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate incubated for 20 mins followed by substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 542.67, ALogP 4.83, HBA 8, HBD 3, PSA 118.13, QED 0.26
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(C(C)(C)C(=O)Nc3cc(Cl)ccn3)cc2)cc1
InChIKey: RRFLKMHAGGWGSE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Transrepression of recombinant mouse GAL4-DBD fused RORgammat LBD expressed in HEK293 cells after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 500.02, ALogP 4.63, HBA 5, HBD 2, PSA 105.23, QED 0.47
Compound (SMILES): COc1cc(OC)c2c(=O)c(-c3ccc(OC)c(OCc4ccccc4)c3)coc2c1
InChIKey: VNYBXAZEXRJNFZ-UHFFFAOYSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: Inhibition of Gli1 transcriptional activity in mouse embroyonic fibroblasts after 24 hrs by renilla luciferase reporter gene assay
Measurement: IC50 = 17120 nM (pChEMBL 4.769999980926514)
Descriptors: MW 418.45, ALogP 5.06, HBA 6, HBD 0, PSA 67.13, QED 0.42
Compound (SMILES): CC[C@H](C)[C@H](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](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)N)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N(C)[C@@H](CCC(N)=O)CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O
InChIKey: KTTUUMJLDQDFDT-DJTNOKEGSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY(1 to 36 residues) from human Y2R expressed in CHO cell membranes after 2 hrs by scintillation proximity assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 4241.83
Compound (SMILES): C=C1C(=O)N[C@@H](C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H]([C@H](OC(=O)[C@@H](NC(C)=O)[C@H](O)C(C)C)C(C)C)C(=O)N(C)[C@@H]([C@@H](C)OC)C(=O)O[C@H](C)[C@H](NC(C)=O)C(=O)O[C@H](CC(C)C)C(=O)N1C
InChIKey: POBANDZYCJPILV-FDJMTJPNSA-N
Target: Guanine nucleotide-binding protein G(o) subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P59215
Assay: Inhibition of recombinant rat Gi coupled mGlu2 receptor expressed in CHO cells assessed as suppression of L-glutamate-induced decrease in cAMP level pretreated for 1 hr followed by L-glutamate/forskolin addition and measured after 30 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 926.07, ALogP -0.85, HBA 15, HBD 5, PSA 285.69, QED 0.09
Compound (SMILES): Cc1ccc(C)c(NC(=O)Nc2cc(S(N)(=O)=O)ccc2O)c1
InChIKey: ITJAYNQSUKWUOO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 assessed as enzyme inhibitor complex formation preincubated for 15 mins and measured for 10 to 100 secs by phenol red dye based stopped-flow CO2 hydrase assay
Measurement: Ki = 94.3 nM (pChEMBL 7.03000020980835)
Descriptors: MW 335.39, ALogP 2.3, HBA 4, HBD 4, PSA 121.52, QED 0.64
Compound (SMILES): Nc1cc(C(F)F)c(-c2nc(N3C4CCCC3COC4)nc(N3C4CCCC3COC4)n2)cn1
InChIKey: MVHJFBBVKPZFHT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Binding affinity to recombinant N-terminal His6-tagged P110alpha catalytic domain (unknown origin) after 1 hr by TR-FRET displacement assay
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 473.53, ALogP 2.97, HBA 9, HBD 1, PSA 102.52, QED 0.72
Compound (SMILES): CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cnc3cccnc3c2)cn1
InChIKey: SRVWHEXKDAHRBA-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli GyrB (1 to 220 residues) expressed in Escherichia coli BL21(DE3)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 444.44, ALogP 4.98, HBA 6, HBD 2, PSA 92.69, QED 0.46
Compound (SMILES): CCc1n[nH]c2c1C(c1cc(OC)c(O)c([N+](=O)[O-])c1)C(C#N)=C(N)O2
InChIKey: YXOIAAQBNRPQMF-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant human AKR1C3 expressed in Escherichia coli BL21 cells in presence of 9,10-phenanthrenequinone and NADPH by fluorescence assay
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 357.33, ALogP 1.81, HBA 8, HBD 3, PSA 160.32, QED 0.55
Compound (SMILES): C=CC(=O)N[C@H]1CCN(c2ccc(C(N)=O)c(Nc3ccc(N4CCOCC4)nc3)n2)C1
InChIKey: FVWYITFOHJABLV-INIZCTEOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 437.5, ALogP 1.04, HBA 8, HBD 3, PSA 125.71, QED 0.55
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OCC(=O)NCCCn3ccnc3)cc2)n(CCC)c1=O
InChIKey: XXNWWMBNKXNSHZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatal membranes
Measurement: Ki = 637 nM (pChEMBL 6.199999809265137)
Descriptors: MW 576.7, ALogP 2.41, HBA 11, HBD 1, PSA 121.21, QED 0.23
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)Nc2nc3c(s2)CC(N2C(=O)c4ccccc4C2=O)CC3)c1
InChIKey: IHHDZONZHZYWGH-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of recombinant full length human His-tagged CK2alpha1 expressed in baculovirus expression system using ser/thr-11 peptide as substrate measured after 1 hr by Z'-Lyte assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 490.54, ALogP 4.12, HBA 7, HBD 2, PSA 117.7, QED 0.41
Compound (SMILES): CSc1ncc2c(n1)Nc1n[nH]c(C)c1N=C2c1ccccc1C
InChIKey: ZVFOBWUNGPKXSL-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using STK S2 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 610.5 nM (pChEMBL 6.210000038146973)
Descriptors: MW 336.42, ALogP 3.76, HBA 6, HBD 2, PSA 78.85, QED 0.43
Compound (SMILES): Cn1c(=O)n(Cc2cccnc2)c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc21
InChIKey: KGZBGKGINUVPDU-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: PARG Assay: PARG In vitro assays were conducted in a total volume of 15 ul in a standard 384 well format. 5 ul of Human Full Length PARG (Produced internally by Astra Zeneca), used at a final reaction concentration of 80 pM, was added to 5 ul of Ribosylated PARP substrate (also produced internally by Astra Zeneca) at final reaction concentration of 4.5 nM in assay buffer (50 mM Tris pH7.4, 0.1 mg/ml BSA, 3 mM EDTA, 0.4 mM EGTA, 1 mM DTT, 0.01% Tween 20, 50 mM KCl). The reaction was incubated at room temperature for 10 minutes and then 5 ul detection reagent was added. Detection Reagent consists of 42 nM MAb Anti-6HIS XL665 (CisBio: 61HISXLB) and 2.25 nM Streptavidin Europium Cryptate (CisBio: 610SAKLB), both at 3× working stock concentrations (final concentrations of 14 nM and 0.75 nM respectively), in a detection buffer of 50 mM Tris pH7.4, BSA at 0.1 mg/ml and KF at 100 mM. Following incubation at room temperature for 60 minutes in the dark, TR-FRET signal was measured at Ex 340 and Em 665 and Em 620. A ratio was calculated as Em665/EM620×104 for each well and used to calculate percent inhibition for test compounds.
Measurement: IC50 = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 400.46, ALogP 0.97, HBA 7, HBD 1, PSA 103.06, QED 0.69
Compound (SMILES): O=C(O)c1ccnc(-c2cn(Cc3cccc(C(F)(F)F)c3)cn2)c1
InChIKey: JQYLYLCPLZVGGQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHM5
Assay: Inhibition of recombinant human C-terminal FLAG-tagged FBXL10 (1 to 650 residues) expressed in baculovirus infected sf9 cells using H3K36me2-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by AlphaScreen assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 347.3, ALogP 3.71, HBA 4, HBD 1, PSA 68.01, QED 0.78
Compound (SMILES): Oc1ccc2c(c1)CCC(NCCCc1ccccc1)CC2
InChIKey: HBCVCQYHRQPYKF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain cortex membranes incubated for 120 mins measured for 5 mins by scintillation counting method
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 295.43, ALogP 3.86, HBA 2, HBD 2, PSA 32.26, QED 0.65
Compound (SMILES): O=C(O)c1ccnc(-c2cn(C3CCc4ccc(F)cc43)cn2)c1
InChIKey: IHQFUQDEYXBGQR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG tagged JARID1B (2 to 751 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 323.33, ALogP 3.32, HBA 4, HBD 1, PSA 68.01, QED 0.8
Compound (SMILES): N#Cc1cc(F)cc(Nc2nc(NC3CC(F)(F)C3)nc(-c3nc(C(F)(F)F)cs3)n2)c1
InChIKey: MHTOHBOHQAYWJP-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of DH1 R132H mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 60 mins incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 471.39, ALogP 4.98, HBA 8, HBD 2, PSA 99.41, QED 0.51
Compound (SMILES): CC(COC(C)C)Nc1nc(N[C@H](C)C2CC2)nc(-c2cccc(C(F)(F)F)n2)n1
InChIKey: HNZFJEZPGBZOCO-ZGTCLIOFSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132C mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 424.47, ALogP 4.39, HBA 7, HBD 2, PSA 84.85, QED 0.62
Compound (SMILES): CC(C)CNC(=N)NCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ZLCMQCYLTQKZJA-ZZTWKDBPSA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Antagonist activity at human QRFPR expressed in CHO cells co-expressing Galpha16 assessed as inhibition of 26RFa-induced Ca2+ mobilization preincubated for 15 mins followed by agonist addition measured after 3 mins by Fluo-4 AM-based scanning fluorometery
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 858.01, ALogP -2.15, HBA 10, HBD 12, PSA 311.85, QED 0.03
Compound (SMILES): O=C(O)c1ccnc(-c2cn(CC3CCCN3)cn2)c1
InChIKey: JFCPDRJTGNEZRS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG tagged JARID1B (2 to 751 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 272.31, ALogP 1.4, HBA 5, HBD 2, PSA 80.04, QED 0.88
Compound (SMILES): c1ccc(Cn2cnc(-c3cc4[nH]nnc4cn3)c2)cc1
InChIKey: HXVYFHLWSBBJSM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K7
Assay: Inhibition of recombinant human C-terminal FLAG-tagged FBXL11 expressed in baculovirus infected Sf9 cells using H3K36me2-biotin labelled peptide as substrate measured after 1 hr by AlphaScreen assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 276.3, ALogP 2.26, HBA 5, HBD 1, PSA 72.28, QED 0.62
Compound (SMILES): C[C@@H]1CC[C@@H]2[C@]34OO[C@](C)(CC[C@@H]13)O[C@H]4O[C@]2(C)C(=O)N1CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CCOCC4)c([N+](=O)[O-])c3)c(Oc3cnc4[nH]ccc4c3)c2)CC1
InChIKey: OBSGQVFMMKXSCV-LBINBWGTSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of FAM-labelled Bax binding to Bcl2 (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 916.02, ALogP 5.87, HBA 15, HBD 3, PSA 226.02, QED 0.09
Compound (SMILES): O=C(O)c1ccc(N(Cc2ccc3ccccc3c2)S(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIKey: NSQFINFAOGRDMM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LO expressed in Escherichia coli BL21 (DE3) using arachidonic acid as substrate preincubated for 10 mins followed by CaCl2 and substrate addition measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 493.58, ALogP 6.6, HBA 3, HBD 1, PSA 74.68, QED 0.28
Compound (SMILES): C[C@H](Nc1nc(N[C@H](C)C2CC2)nc(-c2cccc(C(F)(F)F)n2)n1)C1CC1
InChIKey: KRSKURCJOGAEOS-PHIMTYICSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of DH1 R132C mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 90 mins incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 392.43, ALogP 4.37, HBA 6, HBD 2, PSA 75.62, QED 0.73
Compound (SMILES): Nc1cc(C(F)F)c(-c2nc(N3C4CCC3COC4)nc(N3C4CCC3COC4)n2)cn1
InChIKey: UGDKPWVVBKHRDK-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human A2058 cells assessed as reduction in ribosomal protein S6 phosphorylation at Ser235/236 residues incubated for 1 hr by Western blot analysis
Measurement: IC50 = 85.2 nM (pChEMBL 7.070000171661377)
Descriptors: MW 445.47, ALogP 2.19, HBA 9, HBD 1, PSA 102.52, QED 0.76
Compound (SMILES): O=c1cc(-c2ccc(OCCOCCn3cc(COCCOc4ccc5c(=O)cc(-c6ccccc6)oc5c4)nn3)cc2)oc2ccccc12
InChIKey: SVUNHZVMHHJPDD-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) transfected in HEK293/R2 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 302.5 nM (pChEMBL 6.519999980926514)
Descriptors: MW 671.71, ALogP 6.52, HBA 11, HBD 0, PSA 128.05, QED 0.11
Compound (SMILES): CCC[C@H](C)Nc1ncc2c(-c3ccc(CN4C5CCC4CC5)cc3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: WBAXZSZODFIDGK-AAPCFVOKSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) using 5'-FAM-KKKKEEIYFFF-CONH2 as substrate after 180 mins by MCE assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 487.69, ALogP 6.3, HBA 6, HBD 2, PSA 66.21, QED 0.39
Compound (SMILES): Cc1ccc2sc(N)c(Nc3ccc(F)c(Cl)c3)c2c1
InChIKey: PVJGAGMNDHYOFR-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 15 mins by UV-vis HPLC analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 306.79, ALogP 5.33, HBA 3, HBD 2, PSA 38.05, QED 0.67
Compound (SMILES): Cn1cnc(-c2cc(C(=O)O)ccn2)c1-c1ccc(Cl)c(Cl)c1
InChIKey: ARTQZTMWQJINSR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG tagged JARID1B (2 to 751 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 348.19, ALogP 4.15, HBA 4, HBD 1, PSA 68.01, QED 0.77
Compound (SMILES): COc1c(Br)cc(Br)cc1C(=O)Nc1ccccc1
InChIKey: SGACKAZOWSNGKS-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured rhodanese refolding after 45 mins by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 385.06, ALogP 4.47, HBA 2, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): Nc1ccc[nH]c1=O
InChIKey: VTSFNCCQCOEPKF-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of full length N-terminal His-tagged Aurora A (unknown origin) using fluorescence-labeled FL-Peptide 21 as substrate after 60 mins in presence of ATP by fluorescence assay based Cheng-Prusoff equation analysis
Measurement: Ki = 361000 nM (pChEMBL 3.440000057220459)
Descriptors: MW 110.12, ALogP -0.04, HBA 2, HBD 2, PSA 58.88, QED 0.49
Compound (SMILES): Cc1cnc(-c2ccc(S(N)(=O)=O)cc2)[se]1
InChIKey: XRDKKZGKJMUPRS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 301.23
Compound (SMILES): CCC1(C)CC(=O)N(CCCCN2CCN(c3cccc4sccc34)CC2)C(=O)C1
InChIKey: MCWADYMQWQHSRA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at 5-HT1A receptor (unknown origin) after 60 mins by Ultra lance cAMP assay
Measurement: EC50 = 1.24 nM (pChEMBL 8.90999984741211)
Descriptors: MW 427.61, ALogP 4.37, HBA 5, HBD 0, PSA 43.86, QED 0.49
Compound (SMILES): CC[C@H](Nc1nc(N[C@H](CC)C(F)(F)F)nc(-c2cccc(Cl)n2)n1)C(F)(F)F
InChIKey: SDUBFPITPDQUSW-AOOOYVTPSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of DH1 R132H mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 60 mins incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 442.8, ALogP 5.09, HBA 6, HBD 2, PSA 75.62, QED 0.46
Compound (SMILES): Cc1cc(C)cc(-c2nn3c(=O)cc(C(F)(F)F)nc3s2)c1
InChIKey: SAMQPRCHWIOBHB-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: Inhibition of human IAP expressed in COS7 cells preincubated for 5 to 7 mins followed by CDP-star substrate addition measured after 15 to 20 mins by luminescence assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 325.32, ALogP 3.45, HBA 5, HBD 0, PSA 47.26, QED 0.69
Compound (SMILES): Fc1ccc2c(c1)CCCC2Cn1cnc(-c2cc(-c3nn[nH]c3C(F)(F)F)ccn2)c1
InChIKey: FWZGUENIXIAOCS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG-tagged JARID1B (2 to 751 residues) expressed in baculovirus infected Sf9 cells using H3K4me3-biotin labelled peptide as substrate measured after 30 mins by Lance TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 442.42, ALogP 5.01, HBA 5, HBD 1, PSA 72.28, QED 0.45
Compound (SMILES): FC1(F)CCC(Nc2nc(NC3CC(c4ccccc4)C3)nc(-c3cccc(C(F)(F)F)n3)n2)C1
InChIKey: FNNAHAWBMDYWEW-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of DH1 R132H mutant in human TS603 cells assessed as reduction in 2-HG formation incubated for 48 hrs by LC-MS method
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 490.48, ALogP 5.91, HBA 6, HBD 2, PSA 75.62, QED 0.42
Compound (SMILES): COc1ccc2oc(C(=O)OCC3CCN(Cc4ccccc4)CC3)cc(=O)c2c1
InChIKey: RRMUDFYHNZUTFN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition and measured for 5 mins by Ellman's method
Measurement: IC50 = 7490 nM (pChEMBL 5.130000114440918)
Descriptors: MW 407.47, ALogP 3.87, HBA 6, HBD 0, PSA 68.98, QED 0.58
Compound (SMILES): CN1C(=N)N[C@@]2(c3cc(-c4ccc(F)c(C#N)c4)cs3)CN(c3ncc(F)cn3)C[C@H]2C1=O
InChIKey: RJJQIYMTQCGTNB-AOMKIAJQSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 expressed in HEK293 cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 465.49, ALogP 2.68, HBA 7, HBD 2, PSA 109, QED 0.62
Compound (SMILES): O=C(Nc1ccc(-c2cc3c(Nc4ccc(Oc5cccc(C(F)(F)F)c5)c(Cl)c4)ncnc3s2)cc1)NC1CC1
InChIKey: LWORINFAHRPALE-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of recombinant human N-terminal GST-tagged HER2 (679 to 1255 residues) expressed in baculovirus infected Sf9 cells using Poly-(Glu, Tyr) as substrate measured after 45 minutes by Kinase-Glo luminescent assay
Measurement: IC50 = 37100 nM (pChEMBL 4.429999828338623)
Descriptors: MW 596.03, ALogP 8.85, HBA 6, HBD 3, PSA 88.17, QED 0.17
Compound (SMILES): Nc1oc2c(F)nccc2c1Nc1ccc(F)c(C(F)(F)F)c1
InChIKey: XTACCCUQCYYMSH-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 15 mins by UV-vis HPLC analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 329.23, ALogP 4.45, HBA 4, HBD 2, PSA 64.08, QED 0.54
Compound (SMILES): N#Cc1ccc(Nc2c(N)oc3cnccc23)cc1
InChIKey: JFVFFHFEVGGPRC-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO2 expressed in CHOK1 cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 2 hrs by LC/MS/MS analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 250.26, ALogP 3.03, HBA 5, HBD 2, PSA 87.87, QED 0.73
Compound (SMILES): CC(C)(C)c1cc(C(=O)CNCC2CCN(Cc3ccccc3)CC2)cc(C(C)(C)C)c1O
InChIKey: BAJOYHCPUXVMBH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine chloride as substrate incubated for 5 mins followed by substrate addition measured after 180 secs by Ellman's method
Measurement: IC50 = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 450.67, ALogP 5.67, HBA 4, HBD 2, PSA 52.57, QED 0.53
Compound (SMILES): COc1cccc(N2CCN(CCCOc3cc(C)cc4oc(=O)cc(C)c34)CC2)c1
InChIKey: PYELULZIYOSYPX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor expressed in CHOK1 cell membranes after 60 mins by microbeta scintillation counting method
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 422.53, ALogP 4.01, HBA 6, HBD 0, PSA 55.15, QED 0.42
Compound (SMILES): CC(=O)Nc1ccc(-c2ccc(C(=O)c3cc(F)c(F)c(O)c3F)s2)cc1
InChIKey: LSADLVAUCGWXQD-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta-HSD1 using [3H]-E1 as substrate after 10 mins in presence of NADPH by radio-flow detector based analysis
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 391.37, ALogP 4.73, HBA 4, HBD 2, PSA 66.4, QED 0.5
Compound (SMILES): CC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3Cl)nc3ccc(N(C(F)F)S(C)(=O)=O)cn23)CC1
InChIKey: KNKOVYGHFHGUGP-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11168
Assay: Inhibition of human GluT2 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 546.43, ALogP 3.96, HBA 6, HBD 0, PSA 78.23, QED 0.44
Compound (SMILES): O=C(Nc1ccc(Cl)cc1Cl)Nc1ncnc2c1cnn2CCN1CCCCC1
InChIKey: NMBXBYQFOCWSDR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Binding Assay: Brain membrane preparation and binding assays for the σ1-receptor were performed as described (DeHaven-Hudkins, D. L., L. C. Fleissner, and F. Y. Ford-Rice, 1992, Characterization of the binding of [3H]-(+)-pentazocine to 6 recognition sites in guinea pig brain, Eur. J. Pharmacol. 227, 371-378) with some modifications. Guinea pig brains were homogenized in 10 vols. (w/v) of Tris-HCl 50 mM 0.32 M sucrose, pH 7.4, with a Kinematica Polytron PT 3000 at 15000 r.p.m. for 30 s. The homogenate was centrifuged at 1000 g for 10 min at 4° C. and the supernatants collected and centrifuged again at 48000 g for 15 min at 4° C. The pellet was resuspended in 10 volumes of Tris-HCl buffer (50 mM, pH 7.4), incubated at 37° C. for 30 min, and centrifuged at 48000 g for 20 min at 4° C. Following this, the pellet was resuspended in fresh Tris-HCl buffer (50 mM, pH 7.4) and stored on ice until use.The radioligand used was [3H]-(+)-pentazocine at 5.0 nM and the final volume was 200 μl. The incubation was initiated with the addition of 100 μA of membrane at a final tissue concentration of approximately 5 mg tissue net weight/mL and the incubation time was 150 m. at 37° C. After incubation, the membranes were collected onto pretreated glass fiber filterplate (MultiScreen-FC, Millipore), with polyethylenimine 0.1%. The filters were washed two times with 200 μA of washing buffer (50 mM Tris CI, pH=7.4) and then 25 μl of Ecoscint H liquid scintillation cocktail were added. Microplates were allowed to set for several hours and then quantified by liquid scintillation spectrophotometry (1450 Microbeta, Wallac).
Measurement: Ki = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 434.33, ALogP 4.26, HBA 6, HBD 2, PSA 87.97, QED 0.63
Compound (SMILES): O=c1[nH]c(SCc2cccc(I)c2)nc2ccccc12
InChIKey: JTKQMUZFSKBUEA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Competitive inhibition of recombinant human MAO-B using kynuramine as substrate after 20 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 394.24, ALogP 3.82, HBA 3, HBD 1, PSA 45.75, QED 0.42
Compound (SMILES): Cc1cc(NC(=O)Nc2ccnc(Cl)c2)sn1
InChIKey: NDQQADPIFMTIRW-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of recombinant His10-tagged ZZ-HCV3C-BRM ATPase-SnAC (636 to 1331 residues) (unknown origin) expressed in insect sf9 cells preincubated for 5 mins followed by pCMV-dR8.91 plasmid and ATP addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 268.73, ALogP 3.14, HBA 4, HBD 2, PSA 66.91, QED 0.82
Compound (SMILES): Clc1ccccc1[C@]1(Cn2ccnc2)OC[C@@H](OCc2ccc(N3CCOCC3)cc2)CO1
InChIKey: MOERNEWHDHHREB-RZFKFIIISA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of recombinant CYP17 (unknown origin) expressed in human AD293 cells assessed as reduction in [3H]-acetic acid level preincubated for 60 mins followed by [21-3H]17alpha-hydroxyl-Pregnenolone substrate addition measured after 4 hrs by TopCount method
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 469.97, ALogP 3.86, HBA 7, HBD 0, PSA 57.98, QED 0.52
Compound (SMILES): CCOC(=O)C(CC)n1c(=O)c2cc(OC)c(OC)cc2c2cnc3[nH]ccc3c21
InChIKey: GKSIIYKLDPQIAR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) preincubated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter-binding method
Measurement: IC50 = 27.5 nM (pChEMBL 7.559999942779541)
Descriptors: MW 409.44, ALogP 3.56, HBA 7, HBD 1, PSA 95.44, QED 0.39
Compound (SMILES): Oc1ccc(C2=NN(c3ccc(Cl)cc3)C(c3ccc(Cl)cc3)C2)cc1
InChIKey: GNAAZOKKHBASEJ-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of recombinant GST-fused PKCzeta Val297Leu mutant (unknown origin) expressed in HEK293 cells using myelin basic protein as substrate measured after 40 mins in presence of [gamma32P]ATP by phosphorimaging analysis
Measurement: IC50 = 20800 nM (pChEMBL 4.679999828338623)
Descriptors: MW 383.28, ALogP 6.05, HBA 3, HBD 1, PSA 35.83, QED 0.6
Compound (SMILES): CO[C@H]1[C@H](O[C@H]([C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](NCCCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)N[C@H](C(=O)O)C(C)C)[C@@H]2CCNC(=N)N2)[C@@H](O)C(C)C)C(=O)O)O[C@H](CN)[C@H]1O
InChIKey: GOFOFDWFFIGTML-IZAYEQDHSA-N
Target: Phospho-N-acetylmuramoyl-pentapeptide-transferase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1R8
Assay: Inhibition of Staphylococcus aureus MraY expressed in Escherichia coli membrane using Park's nucleotide as substrate pretreated for 30 mins followed by substrate addition measured up to 2 mins by fluorescence assay
Measurement: IC50 = 0.0157 nM (pChEMBL 10.800000190734863)
Descriptors: MW 945.98, ALogP -6.69, HBA 19, HBD 16, PSA 432.59, QED 0.05
Compound (SMILES): N#Cc1ccccc1-c1ccc2nc(-c3ccc(Cl)cc3)c(CN3CCOCC3)n2c1
InChIKey: OCPDERLKIGTUNG-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11168
Assay: Inhibition of human GluT2 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 428.92, ALogP 5.03, HBA 5, HBD 0, PSA 53.56, QED 0.46
Compound (SMILES): CN(CC(=O)NCCOCCOCCCOCCN1CCN(c2ccc(-c3c(Cl)ccc4nc(NC(=N)N)ncc34)cc2)CC1)CC(=O)NCCOCCOCCOCCN1CCN(c2ccc(-c3nc(NC(=N)N)nc4ccc(Cl)cc34)cc2)CC1
InChIKey: NIJMINSPTCRULW-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26433
Assay: Inhibition of rat NHE3 expressed in OK cells assessed as reduction in Na+ dependent H+ antiport in presence of NHE1 inhibitor EIPA by BCECF-AM dye based fluorescence assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 1239.33
Compound (SMILES): CCCc1nc2c(s1)-c1ccc([C@H]3CC[C@](N)(COP(=O)(O)O)C3)cc1CC2
InChIKey: PLXOCOKEHGXAGH-MGPUTAFESA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human EDG3-Ga15-bla expressed in HEK293T cells after 45 mins by [35S]GTPgammaS binding assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 422.49, ALogP 3.94, HBA 5, HBD 3, PSA 105.67, QED 0.61
Compound (SMILES): O=C(O)c1ccnc(-n2nc(Cc3cccc(Cl)c3)cc2O)c1
InChIKey: PGGZJPSKNCZXFH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of recombinant human N-terminal GST-tagged JMJD2C (2 to 372 residues) expressed in baculovirus infected sf9 cells using H3K9me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 329.74, ALogP 2.92, HBA 5, HBD 2, PSA 88.24, QED 0.77
Compound (SMILES): Cc1cccc(N2CCN(CCC(=O)c3cc4c5c(c3)CCC(=O)N5CCC4)CC2)c1C
InChIKey: RZMKVGLUNCALDS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-spiperone from dopamine D2 receptor in rat striatum homogenates after 30 mins by liquid scintillation counting
Measurement: Ki = 1852.9 nM (pChEMBL 5.730000019073486)
Descriptors: MW 431.58, ALogP 3.92, HBA 4, HBD 0, PSA 43.86, QED 0.67
Compound (SMILES): N=C1N[C@H]2[C@H](CN3C(=O)CCC3=O)NC(=N)N3C[C@H](NC(=O)c4cccc(C(F)(F)F)c4)C(O)(O)[C@]23N1
InChIKey: KNGVCVURGYFVEP-UPDUFCCMSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells by whole cell patch clamp electrophysiology recording
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 524.46, ALogP -1.95, HBA 7, HBD 8, PSA 193.97, QED 0.16
Compound (SMILES): O=c1cc(-c2ccc(OCCCc3cn(CCOCCOc4ccc5c(=O)cc(-c6ccccc6)oc5c4)nn3)cc2)oc2cc(F)ccc12
InChIKey: YGWJMGQTQWNJDQ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) transfected in HEK293/R2 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 673.7, ALogP 7.07, HBA 10, HBD 0, PSA 118.82, QED 0.11
Compound (SMILES): O=C(NCCC1CCN(Cc2ccccc2)CC1)c1cc(=O)c2ccccc2o1
InChIKey: ADKJHJNFROJLTD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 6 mins followed by substrate addition and measured for 180 secs by Ellman's method
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 390.48, ALogP 3.83, HBA 4, HBD 1, PSA 62.55, QED 0.69
Compound (SMILES): c1nc(N[C@H]2CC[C@H](N3CCOCC3)CC2)c2c(C3CCOCC3)ccn2n1
InChIKey: XSAXTTCUKKONOS-IYARVYRRSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human KARPAS299 cells assessed as reduction in IL-1 stimulated IRAK4 phosphorylation at Thr345/Ser346 residues preincubated for 1 hr followed by IL-1 stimulation for 10 mins by flow cytometry analysis
Measurement: IC50 = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 385.51, ALogP 2.68, HBA 7, HBD 1, PSA 63.92, QED 0.87
Compound (SMILES): O=C(Nc1ncnc2c1cnn2CCN1CCCCCC1)NC1CC1
InChIKey: RAQHEQUMRQUTAY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma 1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting method
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 343.44, ALogP 1.99, HBA 6, HBD 2, PSA 87.97, QED 0.87
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)[C@@H](c1ccccc1)N1CCN(C(=O)c2cc(F)cc(F)c2)CC1
InChIKey: LLSHGZAEPXGDRS-HSZRJFAPSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 expressed in HEK293 cells at -50 mV holding potential after 3 to 5 mins by PatchXpress 7000A electrophysiology method
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 503.47, ALogP 5.12, HBA 3, HBD 1, PSA 52.65, QED 0.49
Compound (SMILES): CCN1CCC(c2ccc(Nc3ncc(F)c(-c4ccc5c(c4)C4(CCCC4)C(C)=N5)n3)nc2)CC1
InChIKey: SGWSLLDTSFNPEK-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of CDK6/Cyclin-D3 (unknown origin) using histoneH1 as substrate after 90 mins by ADP-Glo assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 484.62, ALogP 6.54, HBA 6, HBD 1, PSA 66.3, QED 0.45
Compound (SMILES): O=C1c2ccccc2C(=O)c2cc(S(=O)(=O)NC3CC3)ccc21
InChIKey: IAAXICRLUBVQIL-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: Inhibition of PARG in human HeLa cells assessed as induction of MMS-induced PAR chains preincubated for 1 hr followed by MMS addition and measured after 1 hr by Alexofluor 488-conjugated secondary antibody and Hoechst 33342 staining based assay
Measurement: EC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 327.36, ALogP 1.9, HBA 4, HBD 1, PSA 80.31, QED 0.8
Compound (SMILES): CCCCCC(=O)NC[C@@H](O)[C@@H](O)[C@@H]1OC(C(=O)O)=C[C@H](O)[C@H]1NC(=O)CC
InChIKey: FAXFXNNZIOBUQN-NHNREYNESA-N
Target: Sialidase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3R4
Assay: Inhibition of N-terminal MBP-fused human NEU2 expressed in Escherichia coli using 4MU-NANA as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 402.44, ALogP -0.97, HBA 7, HBD 6, PSA 165.42, QED 0.24
Compound (SMILES): CCOc1cc(/C=C2\SC(=S)N(c3ccccc3)C2=O)cc([N+](=O)[O-])c1O
InChIKey: LTLFPXYAISHPAS-GDNBJRDFSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 group M subtype B reverse transcriptase p66 A502F mutant RNase H activity using 18-nucleotide 3'-fluorescein-labeled RNA/5'-dabsyl-labeled DNA hybrid as substrate after 1 hr by fluorescence assay
Measurement: IC50 = 26350 nM (pChEMBL 4.579999923706055)
Descriptors: MW 402.45, ALogP 4.1, HBA 7, HBD 1, PSA 92.91, QED 0.35
Compound (SMILES): O=C(O)c1ccc(N2CC3(CCN(Cc4cc(Cl)c(OC(F)(F)F)c(Cl)c4)CC3)OC2=O)cc1
InChIKey: WRNVWMRDFYSOBJ-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Antagonist activity at human SSR5 expressed in CHOK1 cells assessed as inhibition of forskolin-induced cAMP accumulation preincubated for 15 mins followed by forskolin addition measured after 1 hr by LANCE assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 519.3, ALogP 5.58, HBA 5, HBD 1, PSA 79.31, QED 0.56
Compound (SMILES): C#CCn1ccc2ccc(OC(=O)N(CC)CC)cc21
InChIKey: JRQMMDMQIHYKOY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB using kynuramine as substrate preincubated for 10 mins followed by substrate addition at 10 secs intervals measured after 20 mins by fluorescence assay
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 270.33, ALogP 3.12, HBA 3, HBD 0, PSA 34.47, QED 0.8
Compound (SMILES): O=C1CCc2cc(CCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc3c2N1CCC3
InChIKey: JMNANONYFXPEKD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from serotonin 5-HT1A receptor in rat brain cortex homogenates incubated for 30 mins by liquid scintillation counting
Measurement: Ki = 193.9 nM (pChEMBL 6.710000038146973)
Descriptors: MW 472.46, ALogP 5.36, HBA 3, HBD 0, PSA 26.79, QED 0.53
Compound (SMILES): Fc1cccc(F)c1-c1cn2c(CN3CCOCC3)c(-c3ccc(Cl)cc3)nc2cn1
InChIKey: WSTMZWSHSKEFPY-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11168
Assay: Inhibition of human GluT2 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 440.88, ALogP 4.83, HBA 5, HBD 0, PSA 42.66, QED 0.46