lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C(=O)N2CCCC[C@@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccn34)C2)COC1
InChIKey: SPIMYQRTHNJFOY-HXUWFJFHSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Btk Enzyme Activity Assay B: BTK enzymatic activity was determined in an IMAP-FP assay (Immobilized Metal ion Affinity-based fluorescence Polarization; Molecular Devices). Using this assay format, the potency (IC50) of each compound was determined from a 10 point (1:3 serial dilution, final compound concentration range in assay from 10 μM to 0.508 nM) titration curve using the following outlined procedure. To each well of a black Corning 384-well microplate (Corning Catalog #3575), 200 nL of compound (100 fold dilution in final assay volume of 20 μL) was dispensed, followed by the addition of 10 μL of 1× kinase buffer (10 mM Tris pH 7.2, 10 mM MgCl2, 0.01% Tween 20, 2 mM MnCl2, and 1 mM DTT) containing 0.16 ng/μL (2.1 nM) of BTK enzyme (recombinant protein from baculovirus-transfected Sf9 cells: full-length BTK, 6HIS-tag cleaved). Following a 60 minute compound & enzyme incubation, each reaction was initiated by the addition of 10 μL kinase buffer containing 100 nM Blk/Lyntide IMAP substrate peptide (5-carboxyfluorescein-EFPIYDFLPAKKK-NH2; Molecular Devices Catalog #R7188), and 10 μM ATP. The final reaction in each well of 20 μL consists of 1.05 nM hBTK, 50 nM Blk/Lyntide IMAP substrate, and 5 μM ATP. Phosphorylation reactions were allowed to proceed for 120 minutes and were immediately quenched by the addition of 40 μL IMAP detection beads resuspended in IMAP progressive binding buffer (beads were diluted 1:600 in 75% and 25% progressive binding buffer A and B, respectively; Molecular Devices). Plates were read on Packard microplate reader after 60 minutes binding equilibration using Fluorescence Polarization protocol. Specifically, fluorescence at 535 nm is measured using emission filters oriented both parallel and perpendicular to the polarized excitation filter. This allows detection of changes in Fluorescence Polarization due to binding of the phosphorylated substrate peptide to the beads. Values are calculated as percentage of the difference in readout (ΔmP) of the controls with and without hBTK enzyme. IC50 values are determined by curve fitting of the experimental results using Activity Base.
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 593.61, ALogP 4.78, HBA 8, HBD 2, PSA 127.74, QED 0.34
Compound (SMILES): C=CC(=O)N1CC(OCCn2c(=O)c(-c3c(Cl)c(OC)cc(OC)c3Cl)cc3cnc(NC)nc32)C1
InChIKey: LPQUYUMWALKVKH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 in HUVEC assessed as reduction in FGF2-induced ERK phosphorylation preincubated for 60 mins followed by FGF2 stimulation for 10 mins by AlphaScreen assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 534.4, ALogP 3.24, HBA 9, HBD 1, PSA 107.81, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(Cn2c(=O)c3ccccc3c3ccccc3c2=O)cc1
InChIKey: RGHISPUDGIWDLN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 pre-incubated for 10 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 6512.4 nM (pChEMBL 5.190000057220459)
Descriptors: MW 392.44, ALogP 2.21, HBA 5, HBD 1, PSA 99.23, QED 0.58
Compound (SMILES): Cc1cccc(S(=O)(=O)NCCCCN2CC=C(c3c(C)[nH]c4ccc(Cl)cc34)CC2)c1
InChIKey: FFITVORVMLXMEI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from human 5-HT7 receptor expressed in CHO-K1 cell membranes after 120 mins by scintillation counting
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 472.05, ALogP 5.29, HBA 3, HBD 2, PSA 65.2, QED 0.44
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCCOCCOCCNS(=O)(=O)c1cccc2c(N(C)C)cccc12
InChIKey: PEXQGECJXSNLDT-PMERELPUSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of TG2 (unknown origin) using Cbz-Glu(gamma-p-nitrophenyl ester)Gly (AL5) as substrate and measured by colorimetric assay
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 697.86, ALogP 3.1, HBA 9, HBD 4, PSA 164.4, QED 0.09
Compound (SMILES): NC(=O)c1cccc(CCN(CC[C@H](N)C(=O)O)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c1
InChIKey: LPHXYQMWXFEKNM-ARTPSBNFSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of N-terminal His6-tagged wild type human NNMT expressed in Escherichia coli NiCo21(DE3) assessed as reduction in 1-methylquinolinium level using quinoline as substrate in presence of SAM and measured every 27 seconds for 5.5 mins by fluorescence-based assay
Measurement: Ki = 912.01 nM (pChEMBL 6.039999961853027)
Descriptors: MW 514.54, ALogP -1.53, HBA 12, HBD 6, PSA 228.96, QED 0.17
Compound (SMILES): COc1cc2nc(N(C)C3CCCCC3)nc(NC3CCN(C)CC3)c2cc1OC
InChIKey: CZXPVZMKOLPPPQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of human GLP catalytic domain (951 to 1235 residues) expressed in Escherichia coli BL21 (DE3) using biotinylated H3 (1 to 25 residues) as substrate preincubated for 20 mins in presence of [3H]SAM measured after 2 hrs by scintillation proximity assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 413.57, ALogP 3.92, HBA 7, HBD 1, PSA 62.75, QED 0.77
Compound (SMILES): O=c1[nH]c(SCc2ccc(-c3ccc(S(=O)(=O)NCCO)cc3)cc2)nc2c1CCC2
InChIKey: JRZSRMXZQHPNOV-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of full length recombinant human MMP13 expressed in mouse NSO cells using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition measured immediately by fluorescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 457.58, ALogP 2.49, HBA 6, HBD 3, PSA 112.15, QED 0.35
Compound (SMILES): Cc1c(Cl)c(=O)oc2cc(OS(=O)(=O)c3ccc(Cl)cc3)ccc12
InChIKey: XKGWJOHRJTYHPL-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: Inhibition of human IAP using CDP-star as substrate pretreated for 10 mins followed by substrate addition measured after 10 mins by spectrophotometric method
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 385.22, ALogP 4.18, HBA 5, HBD 0, PSA 73.58, QED 0.5
Compound (SMILES): C[C@H](NC(=O)c1c(CN2CCC(N3CCCCC3)CC2)c(-c2ccc(C(F)(F)F)cc2)nc2ccccc12)c1ccccc1
InChIKey: WAMNFKJSEWVGHC-VWLOTQADSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERZ8
Assay: Antagonist activity at rat TRPV4 expressed in HEK293 cells assessed as inhibition of GSK634775A-induced calcium influx preincubated for 10 mins followed by GSK634775A addition by Fura-4 dye based FLIPR assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 600.73, ALogP 7.86, HBA 4, HBD 1, PSA 48.47, QED 0.23
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(N[C@@H](CO)c4ccccc4)cnc3-c3cccc(O)c3)cc12
InChIKey: PQMJXZUWJZKZJJ-SANMLTNESA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human FGFR1 using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 66.5 nM (pChEMBL 7.179999828338623)
Descriptors: MW 436.52, ALogP 5.45, HBA 5, HBD 4, PSA 94.06, QED 0.28
Compound (SMILES): Cc1cc(S(=O)(=O)NCC(=O)NC2CCC2NC(C)C)ccc1F
InChIKey: WDUAZHPVYGVBNK-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of 3H-U69593 from human KOR expressed in HEK293 cells after 90 mins by micro beta scintillation counting analysis
Measurement: Ki = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 357.45, ALogP 1.06, HBA 4, HBD 3, PSA 87.3, QED 0.68
Compound (SMILES): CCCCCCCCCCCCCC(=O)N[C@H]1[C@@H](OP(=O)(O)O)O[C@H](CO)[C@@H](OP(=O)(O)O)[C@@H]1OC(=O)CCCCCCCCCCCCC
InChIKey: UFQANGSGZMHVKD-BNNJPYFFSA-N
Target: Lymphocyte antigen 96 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6Y9
Assay: Binding to C-terminal His6-tagged human MD2 expressed in Pichia pastoris GS115 by surface plasmon resonance assay
Measurement: Kd = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 759.85, ALogP 7.09, HBA 9, HBD 6, PSA 218.38, QED 0.02
Compound (SMILES): COc1ccc(CNc2nc(CC(N)=O)nc3ccccc23)cc1OC
InChIKey: BLBJFWLORCOHBS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using S-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 60 to 300 secs by Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 352.39, ALogP 2.29, HBA 6, HBD 2, PSA 99.36, QED 0.68
Compound (SMILES): CCS(=O)(=O)C[C@H]1C[C@@H](N(C)c2ncnc3[nH]ccc23)C1
InChIKey: QKRVRGHJGFIDQA-PHIMTYICSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 using FITC-KGGEEEEYFELVKK as substrate in presence of 1 mM ATP by mobility shift assay
Measurement: IC50 = 471 nM (pChEMBL 6.329999923706055)
Descriptors: MW 308.41, ALogP 1.61, HBA 5, HBD 1, PSA 78.95, QED 0.91
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1OCCCOc1cccc(C(=O)/C=C/c2ccccc2)c1.Cl
InChIKey: LVCZAWTWHOMUGI-UEIGIMKUSA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Rattus norvegicus
UniProt: O89049
Assay: Inhibition of recombinant rat liver thioredoxin reductase after 60 mins by DTNB reduction assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 421.5, ALogP 2.96, HBA 8, HBD 2, PSA 115.53, QED 0.37
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: YTOWLROLAIKBEN-XDJIWRSTSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55040
Assay: Agonist activity at mouse NMUR1 expressed in CHO cells assessed as induction of Ca2+ flux measured for 180 secs by Fluo 4-AM dye-based FLIPR assay
Measurement: EC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 1168.37
Compound (SMILES): Nc1ncc(-c2cn3c4c(nc3c(N3CCOCC3)n2)CCN(S(=O)(=O)C2CC2)C4)cn1
InChIKey: OSLFCACESYNQKT-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of p110delta/p85alpha (unknown origin) using PIP2 as substrate by HTRF assay
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 456.53, ALogP 0.46, HBA 10, HBD 1, PSA 131.84, QED 0.59
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4ccccn4)CC3)cc2N1
InChIKey: UNMHAMCGLXBCKS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of 5% rat cortex homogenate AChE using acetylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 380.49, ALogP 2.95, HBA 5, HBD 1, PSA 57.7, QED 0.75
Compound (SMILES): CCc1cnc(N2CCC([C@H]3C[C@H]3CCOc3ccc(CC(=O)N4CCC4)c(F)c3)CC2)nc1
InChIKey: WRYOBZALXNKUCQ-ZJSXRUAMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 466.6, ALogP 4.27, HBA 5, HBD 0, PSA 58.56, QED 0.55
Compound (SMILES): Cc1cc([C@](C)(O)C#Cc2cc3c(cc2F)OCCn2cc(C(N)=O)nc2-3)no1
InChIKey: NIKCYGIZNVHYMC-HXUWFJFHSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK in human HeLa cells assessed as decrease in antilymphotoxin-beta receptor antibody-stimulated p52 translocation from cytoplasm to nucleus after 5 hrs
Measurement: IC50 = 607 nM (pChEMBL 6.21999979019165)
Descriptors: MW 396.38, ALogP 1.74, HBA 7, HBD 2, PSA 116.4, QED 0.64
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
InChIKey: PTXZJQPNDJVLBY-GKRXLOLXSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1 receptor expressed in HEK293 cells assessed as induction of cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 = 0.0183 nM (pChEMBL 10.739999771118164)
Descriptors: MW 4217.61
Compound (SMILES): C=CC(=O)Nc1ccc(OC)c(Nc2cc(-c3[nH]c(SC)nc3-c3ccc(F)cc3)ccn2)c1
InChIKey: KCECKKYASSKRNU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR L858R/T790M/C797S mutant expressed in Sf9 insect cells in presence of ATP measured by HTRF assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 475.55, ALogP 5.88, HBA 6, HBD 3, PSA 91.93, QED 0.22
Compound (SMILES): CCCNS(=O)(=O)N[C@H]1C[C@@H](N(C)c2ncnc3[nH]ccc23)C1
InChIKey: PBCPCGWENMPQPZ-PHIMTYICSA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P29597
Assay: Inhibition of JAK1/TYK2 in human whole blood assessed as reduction in IFNalpha induced STAT3 phosphorylation preincubated for 45 mins followed by IFNalpha addition measured after 15 mins by flow cytometric analysis
Measurement: IC50 = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 338.44, ALogP 0.76, HBA 5, HBD 3, PSA 103.01, QED 0.69
Compound (SMILES): COc1cccc2c(=O)n(-c3cccc(S(N)(=O)=O)c3)c(S)nc12
InChIKey: ULHPBQGQKSWVTD-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 by stopped flow CO2 hydration assay
Measurement: Ki = 23.9 nM (pChEMBL 7.619999885559082)
Descriptors: MW 363.42, ALogP 1.33, HBA 7, HBD 2, PSA 104.28, QED 0.54
Compound (SMILES): COc1ccc2ncc(-c3cccc(C(F)(F)F)c3)n2n1
InChIKey: UIQXQUINYXMORH-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human recombinant CDK9/cyclin T expressed in insect cells using CDK7/9-tide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 293.25, ALogP 3.42, HBA 4, HBD 0, PSA 39.42, QED 0.73
Compound (SMILES): Cc1ccc2c(N[C@H]3c4ccc(F)c(O)c4[C@H](C)C[C@]3(O)C(F)(F)F)cccc2n1
InChIKey: ZMTPDHABBWHKPP-FAORDRHVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at glucocorticoid receptor in human HeLa cells assessed as induction of MMTV promoter activity by luciferase reporter gene assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 420.41, ALogP 5.34, HBA 4, HBD 3, PSA 65.38, QED 0.49
Compound (SMILES): Cc1c(C#N)ccnc1O[C@@H]1CC[C@@H](C)N(C(=O)c2ccc(Br)nc2-n2nccn2)C1
InChIKey: KBPPQZHPJZSYAJ-CZUORRHYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHOK1 cells assessed as reduction in orexin A-induced calcium flux preincubated followed by orexin A addition by FLIPR assays
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 482.34, ALogP 3.07, HBA 8, HBD 0, PSA 109.82, QED 0.53
Compound (SMILES): O=c1c2ccccc2nc2c3[nH]c4ccccc4c3ccn12
InChIKey: KLONOPPMRIDVGM-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to human KEAP1 Kelch domain by SPR direct binding assay
Measurement: Kd = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 285.31, ALogP 3.48, HBA 3, HBD 1, PSA 50.16, QED 0.44
Compound (SMILES): O=C(/C=C/c1cccnc1)c1cc2ccccc2c2ccccc12
InChIKey: JXPWZELWNJXWIG-VAWYXSNFSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human liver CYP1A2 expressed in Saccharomyces cerevisiae YY7 microsomal membranes using CEC as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 669 nM (pChEMBL 6.170000076293945)
Descriptors: MW 309.37, ALogP 5.28, HBA 2, HBD 0, PSA 29.96, QED 0.29
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(CC4CCN(c5ccc(OC(F)(F)F)cc5)C4=O)c3)nc2n(CCC)c1=O
InChIKey: NRRYCEINQLPTLE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM-241385 from human adenosine receptor A2a expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 559.55, ALogP 3.52, HBA 9, HBD 1, PSA 120.04, QED 0.34
Compound (SMILES): c1csc(SSc2nccs2)n1
InChIKey: MZIWZDMEFARRSI-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of wild-type full-length human liver FBPase expressed in Escherichia coli BL21 (DE3) using FBP as substrate by malachite green dye based assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 232.38, ALogP 3.4, HBA 6, HBD 0, PSA 25.78, QED 0.76
Compound (SMILES): COc1ccc(C(=O)N[C@H](COc2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)Cc2c[nH]c3ccccc23)cc1
InChIKey: DDPJBZMZSQSYQE-CTSWPSOHSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) using Boc-Lys (acetyl)-AMC as substrate incubated for 10 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 560.65, ALogP 5.83, HBA 5, HBD 4, PSA 118.47, QED 0.12
Compound (SMILES): COc1ccc(-c2cn3c(=O)n(-c4ccccc4)nc3c(=O)[nH]2)cc1
InChIKey: BFBWMNRNXWQASW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human adenosine receptor A3 expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting method
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 334.34, ALogP 1.85, HBA 6, HBD 1, PSA 81.39, QED 0.62
Compound (SMILES): CCCCCC[C@@]1(C)C(=O)O[C@H]1C(=O)NCCCC[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIKey: RHBCOPQZNTWDSX-SMYCIYKASA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of caspase-like activity of 20S proteasome in human red blood cells pretreated for 20 mins followed by Z-Leu-Leu-Glu-AMC substrate addition by fluorescence assay
Measurement: IC50 = 3620 nM (pChEMBL 5.440000057220459)
Descriptors: MW 637.77, ALogP 4.72, HBA 8, HBD 3, PSA 149.13, QED 0.11
Compound (SMILES): COc1cc(OC(=O)NCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)ccc1-c1ccccc1
InChIKey: KSBOWCQXLJULOX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at recombinant human CB1 receptor expressed in CHO-K1 cells assessed as increase in cAMP accumulation after 20 mins by HTRF assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 528.48, ALogP 6.36, HBA 5, HBD 1, PSA 54.04, QED 0.33
Compound (SMILES): O=C(NCc1ccccc1)c1cccc(NCc2nc(-c3ccncc3CO)n[nH]2)c1
InChIKey: QFADBQQWVFQUHB-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human PKCalpha active using MBP as substrate after 60 mins in presence of [gamma-32]ATP by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.47, ALogP 2.9, HBA 6, HBD 4, PSA 115.82, QED 0.35
Compound (SMILES): O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1ccc(C(=O)Nc2cccc3cccnc23)cc1
InChIKey: HILQRGHXDPSDBM-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKK3
Assay: Inhibition of PARP4 (unknown origin)
Measurement: IC50 = 69183.1 nM (pChEMBL 4.159999847412109)
Descriptors: MW 463.5, ALogP 4.29, HBA 5, HBD 3, PSA 116.84, QED 0.35
Compound (SMILES): CCN1CCN(Cc2ccc(/C=C3\Oc4cc(OC)c(OC)cc4C3=O)cc2O)CC1
InChIKey: VCQZLWSJINDCMX-FMCGGJTJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate measured after 15 mins by Ellman's method
Measurement: IC50 = 32100 nM (pChEMBL 4.489999771118164)
Descriptors: MW 424.5, ALogP 3.16, HBA 7, HBD 1, PSA 71.47, QED 0.71
Compound (SMILES): Cc1cc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cnc1N
InChIKey: GOJOFOPRSPSXBN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in human A2058 cells assessed as reduction in phosphorylation of S6 at ser235/236 residues after 1 hr by in-cell Western method
Measurement: IC50 = 1105 nM (pChEMBL 5.960000038146973)
Descriptors: MW 357.42, ALogP 0.5, HBA 9, HBD 1, PSA 102.52, QED 0.84
Compound (SMILES): COc1cc(CNC(=O)C#Cc2cn(Cc3ccc(S(=O)(=O)NC(C)(C)C)cc3)c(=O)[nH]c2=O)ccc1F
InChIKey: OKJQKYSMNUJIEF-UHFFFAOYSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition of MMP10 (unknown origin) assessed using (5-FAM/QX) FRET peptide as substrate by fluorescence assay
Measurement: IC50 = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 542.59, ALogP 1.48, HBA 7, HBD 3, PSA 139.36, QED 0.39
Compound (SMILES): COc1cc2ncnc(-n3nc(Nc4ccc(OC5CCCN(C)C5)cc4)nc3N)c2cc1OC
InChIKey: PCYJKTXTSLEFDF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF stimulated VEGFR2 phosphorylation at Y165 residues in HUVEC preincubated for 1 hr followed by VEGF addition measured after 5 mins by Western blot analysis
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 476.54, ALogP 3.03, HBA 11, HBD 2, PSA 125.47, QED 0.41
Compound (SMILES): COc1ccccc1N1CCN(CCCCOc2ccn3ncc(C=O)c3c2)CC1
InChIKey: NXGXODYDGLKSAM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human Dopamine D2S receptor expressed in CHO cell membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 408.5, ALogP 3.14, HBA 7, HBD 0, PSA 59.31, QED 0.4
Compound (SMILES): CC[C@H](CO)NC(=O)c1cccc(-c2cnc3ccc(N[C@@H](CC)CO)nn23)c1
InChIKey: KCXBBJNHGRCSQQ-DLBZAZTESA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human recombinant CDK9/cyclin T expressed in insect cells using CDK7/9-tide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.48, ALogP 2.08, HBA 7, HBD 4, PSA 111.78, QED 0.44
Compound (SMILES): COC1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
InChIKey: HYNBNUYQTQIHJK-UHFFFAOYSA-N
Target: Proline-rich acidic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96NZ9
Assay: Inhibition of PRAP1 (unknown origin) by HT universal chemiluminescent assay
Measurement: IC50 = 7.09 nM (pChEMBL 8.149999618530273)
Descriptors: MW 395.43, ALogP 2.9, HBA 4, HBD 1, PSA 75.29, QED 0.74
Compound (SMILES): O=c1[nH]c(-c2ccccc2)cn2c(=O)n(-c3ccccc3)nc12
InChIKey: IKFBJGHQHMCZLK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human adenosine receptor A3 expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 304.31, ALogP 1.84, HBA 5, HBD 1, PSA 72.16, QED 0.61
Compound (SMILES): Cc1c([C@@H](O)CN2CCC3(CC2)CCN(c2ccc(S(C)(=O)=O)cn2)C3)ccc2c1COC2=O
InChIKey: MNRNPWKNUOBWBG-QFIPXVFZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 485.61, ALogP 2.49, HBA 8, HBD 1, PSA 100.04, QED 0.65
Compound (SMILES): O=C1C=CC(=O)c2c1ccc1c2c(=O)oc2ccccc21
InChIKey: HFHCEBAWIQEUHF-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of recombinant human GST-tagged truncated CDC25B expressed in bacterial expression system using 3-O-methylfluorescein phosphate as substrate after 2 hrs by fluorimetric analysis
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 276.25, ALogP 2.88, HBA 4, HBD 0, PSA 64.35, QED 0.47
Compound (SMILES): O=C1NC(=S)S/C1=C/c1ccc(C(=O)NCCCCCNC(=O)c2ccc(Nc3ccc([N+](=O)[O-])c4nonc34)cc2)cc1
InChIKey: FUNUQSLTFGSOOJ-XQNSMLJCSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Binding affinity to recombinant truncated N-terminal hexahistidine-tagged c-Myc (400 to 439 residues) bHLH-ZIP domain (unknown origin) expressed in Escherichia coli BL21 DE3 (pLysS) by fluorescence polarization assay
Measurement: Kd = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 631.7, ALogP 4.69, HBA 11, HBD 4, PSA 181.39, QED 0.06
Compound (SMILES): Cc1nn(-c2cncc([C@](C)(O)C(F)(F)F)c2)c2ccccc12
InChIKey: QZDITHIIKPAORB-HNNXBMFYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30099
Assay: Inhibition of rat CYP11B2-1F4 expressed in Chinese hamster V79 cells using 11-deoxycorticosterone as substrate preincubated for 1 hr followed by substrate addition measured for 3 hrs by HTRF assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 321.3, ALogP 3.5, HBA 4, HBD 1, PSA 50.94, QED 0.79
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccc(Cl)cc1)N(C(=O)c1ccc(S(N)(=O)=O)cc1)CC2
InChIKey: CGZLPKZNOXLMPP-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 486.98, ALogP 3.79, HBA 5, HBD 1, PSA 98.93, QED 0.59
Compound (SMILES): Nc1nc(-c2cccc(OCc3ccccc3)c2)cn2c(=O)n(-c3ccccc3)nc12
InChIKey: NIPHRKILHOHGBM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine receptor A1 expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting method
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 409.45, ALogP 3.71, HBA 7, HBD 1, PSA 87.44, QED 0.48
Compound (SMILES): COc1cc(/C=C/C(=O)N2CCC(Cc3ccccc3)CC2)ccc1OCCCCCCN1CCN(Cc2ccccc2)CC1
InChIKey: MFJRCRRBVAYYDT-HTXNQAPBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex homogenates using acetylthiocholine chloride as substrate measured after 15 mins by Ellman's method
Measurement: IC50 = 73200 nM (pChEMBL 4.130000114440918)
Descriptors: MW 609.86, ALogP 6.95, HBA 5, HBD 0, PSA 45.25, QED 0.14
Compound (SMILES): COc1cc(C(=O)c2cn(Cc3ccc(/C=C/C(=O)NO)cc3)c3ccccc23)cc(OC)c1OC
InChIKey: AWGYRLVKYNINOD-OUKQBFOZSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using fluorogenic substrate by fluorescence assay
Measurement: IC50 = 138.13 nM (pChEMBL 6.860000133514404)
Descriptors: MW 486.52, ALogP 4.47, HBA 7, HBD 2, PSA 99.02, QED 0.16
Compound (SMILES): Cc1nc(-c2cccc3ccccc23)sc1C(=O)N1CCc2[nH]cnc2C1
InChIKey: CGZCLJFIPQNDBL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at recombinant human 5-HT2B receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.47, ALogP 4.19, HBA 4, HBD 1, PSA 61.88, QED 0.57
Compound (SMILES): Cc1nc(N)nc(N2CCC[C@H]2c2nc3cccc(C#CCCCC(=O)N4CCCC4)c3c(=O)n2-c2ccccc2)c1C#N
InChIKey: ICRGISWWFWOAFM-NDEPHWFRSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate measured after 30 mins by HTRF assay
Measurement: IC50 = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 586.7, ALogP 4.42, HBA 9, HBD 1, PSA 134.03, QED 0.26
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCc5cccc(Cl)c5)nc(Cl)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: JVDFTJZTGYGKHA-MOROJQBDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from recombinant human adenosine A3A receptor expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting
Measurement: Ki = 0.387 nM (pChEMBL 9.40999984741211)
Descriptors: MW 492.33, ALogP 1.74, HBA 12, HBD 3, PSA 148.92, QED 0.34
Compound (SMILES): Nc1noc2c(N3CC[C@@H](NC(=O)c4ccc(-n5cnnc5)cc4Cl)C3)ccc(F)c12
InChIKey: IEDPNXDELWQVRH-LLVKDONJSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibitory Activity Assay: Inhibitory activity against factor IXa was tested using the substrate SPECTROFLUOR FIXa (american diagnostica inc.; 500 West Avenue, Stamford, Conn. 06902 USA; Pr. No. 299F) and human factor IXa (american diagnostica inc.; Pr. No. 449b). Test substances were dissolved in buffer A (50 mM α,α,α-tris(hydroxymethyl) methylamine (Tris), 100 mM NaCl, 5 mM CaCl2, 15% (v/v) ethylene glycol, pH 8.0) were mixed with factor IXa (0.1 μg/ml final concentration). The enzyme reaction was started by addition of SPECTROFLUOR FIXa (100 μM final concentration). After incubation for 60 minutes at room temperature, the reaction was stopped by the addition of 20% (v/v) acetic acid solution, and then the fluorescence value was measured (Excitation Wavelength: 355 nm, Emission Wavelength; 460 nm) in a microtiter plate reader (ARVO 1420 Multilabel Counter; PerkinElmer).The IC50 was calculated from a dilution series of the test substance with the aid of the software, Symyx Assay Explorer (Symyx Technologies, Inc.).
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 441.85, ALogP 2.79, HBA 8, HBD 2, PSA 115.1, QED 0.5
Compound (SMILES): O=c1[nH]c(CN2CCCC2)nc2cc(-c3cn[nH]c3)sc12
InChIKey: OFPLMRKDJFHRSH-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of recombinant human N-terminal GST-tagged ROCK1 catalytic domain (1 to 477 residues) expressed in baculovirus expression system using Biotin-STK2 as substrate pretreated for 5 mins followed by ATP addition after 2 hrs by TR-FRET assay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 301.37, ALogP 1.97, HBA 5, HBD 2, PSA 77.67, QED 0.78
Compound (SMILES): Cc1cc(N(Cc2ccc(-n3cc(CCN4CCC(O)CC4)nn3)cc2)CC(C)(C)C)nc(C)n1
InChIKey: UWIAVYPOSIEYKP-UHFFFAOYSA-N
Target: G-prodeshotein coupled receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P46093
Assay: Antagonist activity at human GPR4 expressed in human HeLa cells assessed as inhibition of pH-induced cAMP accumulation preincubated for 15 mins followed by cAMP addition measured after 60 mins by HTRF method
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 477.66, ALogP 3.73, HBA 8, HBD 1, PSA 83.2, QED 0.53
Compound (SMILES): C[C@@]1(c2cc(CNC3(C(F)(F)F)CC3)c(F)cc2F)CCSC(N)=N1
InChIKey: XKONRMXLBXCJAM-AWEZNQCLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at -80 mV holding potential after 5 mins by patch clamp assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 379.4, ALogP 3.82, HBA 4, HBD 2, PSA 50.41, QED 0.78
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H](CCl)O[C@H]1n1cnc2c(Nc3ccc(Cl)cc3F)ncnc21
InChIKey: DQQRUZXAWKTVAO-XNIJJKJLSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at recombinant human adenosine A2B receptor expressed in CHO cell membranes assessed as stimulation of adenylyl cyclase activity in presence of [alpha-31P]ATP
Measurement: EC50 = 3740 nM (pChEMBL 5.429999828338623)
Descriptors: MW 414.22, ALogP 2.22, HBA 8, HBD 3, PSA 105.32, QED 0.56
Compound (SMILES): COc1ccc2c(c1)CCN2c1nc(C)nc2c(Cc3ccccc3)c[nH]c12.Cl
InChIKey: PJTABVADAQGTMI-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFR-beta in human SF539 cells assessed as reduction in PDGF-BB induced phosphorylation preincubated for 60 mins followed by PDGF-BB addition measured after 10 mins by ELISA method
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 370.46, ALogP 4.56, HBA 4, HBD 1, PSA 54.04, QED 0.57
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3cc(N4CCN(C)CC4)cc([N+](=O)[O-])c3)c2)[nH]1
InChIKey: SICPCCQPWGKEBF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-fused EGFR cytoplasmic domain (669 to 1210 residues) expressed in baculovirus using TK-substrate-biotin preincubated for 30 mins followed by substrate addition measured after 25 mins by HTFR assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 519.61, ALogP 5.4, HBA 8, HBD 2, PSA 103.22, QED 0.19
Compound (SMILES): Cc1cc(/C=C2\SC(=O)NC2=O)c(C)n1-c1ccc(-c2ccc(/C=C3\SC(=O)NC3=O)cc2)cc1
InChIKey: KGQXZQCTOLKXIS-HDSGJDLKSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of recombinant human MCF7 cells derived His-tagged GAC (L123 to S598 residues) expressed in Escherichia coli C41(DE3)pLysS using glutamine as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by glutamate dehydrogenase coupled enzyme assay
Measurement: IC50 = 381 nM (pChEMBL 6.420000076293945)
Descriptors: MW 501.59, ALogP 5.41, HBA 7, HBD 2, PSA 97.27, QED 0.46
Compound (SMILES): O=C(O)CCCc1cc2cc(C(F)(F)F)ccc2n1S(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIKey: GTCGOWXPZOMCOM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human GAL4-fused PPARgamma LBD expressed in African green monkey COS7 cells co-expressing 5Gal4 pGL3 TK Luc after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 573 nM (pChEMBL 6.239999771118164)
Descriptors: MW 495.4, ALogP 5.2, HBA 5, HBD 1, PSA 85.6, QED 0.46
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)C(=O)OCCCn3ccnc3)cc1OC2(C)C
InChIKey: WJRVVIKOSPKUCK-WOJBJXKFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55,940 from mouse CB2 receptor expressed in HEK293 cells by scintillation counting method
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 438.57, ALogP 5.11, HBA 6, HBD 1, PSA 73.58, QED 0.39
Compound (SMILES): C[C@@H](O)[C@H](N[C@H]1CCc2cc(C#Cc3ccc(CN4CCOCC4)cc3)ccc21)C(=O)NO
InChIKey: KMKTZMSHPRWKSW-YWWLGCSWSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of LpxC in Pseudomonas aeruginosa isolate 847
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 449.55, ALogP 1.75, HBA 6, HBD 4, PSA 94.06, QED 0.31
Compound (SMILES): NC(=O)n1cc(NC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(C(F)(F)F)n2)c2ccccc21
InChIKey: FSZPBEJXPLYQPF-LYRGGWFBSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin) using diclofenac as substrate
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 472.43, ALogP 3.62, HBA 5, HBD 3, PSA 122.35, QED 0.54
Compound (SMILES): O=C(OCc1ccccc1)N1CC[C@@H]2C[C@@H]1c1cc(N3CCN(C4CCCCC4)CC3)ccc12
InChIKey: NPAHFAYATIIHCN-QDPGVEIFSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Receptor Binding Assays: Receptor binding assays were performed by the Psychoactive Drug Screening Program (PDSP) at Chapel Hill, N.C. The assay protocol book can be accessed free of charge at: website pdsp.med.unc.edu/PDSP %20Protocols %20II %202013-03-28.pdf, which is incorporated by reference in it's entirety for all purposes. Briefly, Sig1Rs and Sig2Rs were sourced from homogenates of Guinea pig brains and rat livers, respectively. Assessment of Sig1R binding affinity was determined via competition binding assays with the radioligand [3H]-(+)-pentazocine. Sig2R binding affinity was determined through competition binding assays using the radioligand [3H]-ditolylguanidine in the presence of (+)-pentazocine to block Sig1R binding sites. For primary binding results, non-specific binding in the presence of 10 mM is set as 100% inhibition; total binding in the absence of haloperidol is set to 0% inhibition. The radioactivity in the presence of the test compound is calculated with the following equation and expressed as a percent inhibition: % inhibition=(sample CPM non-specific CPM)/Total CPM−non-specific CPM)×100. The normalization process is carried out in Prism or Excel. To determine secondary binding results, CPM/well are pooled and fitted to a three parameter logistic function for competition binding in Prism v 5.0 to determine IC50 values, which are converted to Ki according to the Cheng-Prusoff equation.
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 459.63, ALogP 5.71, HBA 4, HBD 0, PSA 36.02, QED 0.59
Compound (SMILES): C=CC(=O)Nc1cc(Nc2n[nH]c3cc(-c4cn(C)c5ccccc45)ccc23)c(OC)cc1N(C)CCN(C)C
InChIKey: FOYVLGNZQPYXSS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type human N-terminal GST-tagged EGFR cytoplasmic domain (669 to 1210 end amino acid residues) expressed in baculovirus expression system using TK peptide substrate preincubated with enzyme for 30 mins followed by substrate addition measured after 25 mins by HTRF assay
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 537.67, ALogP 5.6, HBA 7, HBD 3, PSA 90.45, QED 0.2
Compound (SMILES): C=CC(=O)Nc1cc(-n2c(=O)ccc3cnc4ccc(-c5cnn(C)c5)cc4c32)ccc1C
InChIKey: VUDJPBPVCUEFHU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Inhibition of recombinant full length His-tagged human BLK expressed in baculovirus expression system using poly (4:1 Glu, Tyr) as substrate preincubated for 1 hr followed by substrate addition measured after 1 hr by ADP-glo assay
Measurement: IC50 = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 435.49, ALogP 4.37, HBA 6, HBD 1, PSA 81.81, QED 0.34
Compound (SMILES): CCN(C)C(=O)Oc1cc(OC(=O)N(C)CC)cc(C(O)CNC(C)(C)CC)c1.Cl
InChIKey: OXLMGEHERDARNL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate preincubated for 60 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 409.53, ALogP 3.4, HBA 6, HBD 2, PSA 91.34, QED 0.65
Compound (SMILES): CCc1nc2ccc(C3CCN(S(C)(=O)=O)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2F)cs1
InChIKey: IATAMRTZRQRCPO-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Biochemical Assay: TABLE VI: (UniProtKB/SwissProt Sequence ref Q13822) biochemical assay using the fluorogenic autotaxin substrate FS-3 as substrate. FS-3 is a doubly labeled analog of LPC wherein the fluorophore is quenched through intramolecular energy transfer. Without hENPP2, the emission of the probe is quenched. If the substrate is hydrolyzed by hENPP2, the emission of the probe is not quenched anymore resulting in a fluorescence increase. Inhibition of hENPP2 by compounds will result in a decrease of the signal.10 μL of a dilution series of compound, starting from 20 μM highest concentration, 1/5 dilution, is added to the wells. hENPP2 is used at a final concentration of 0.4 μg/mL or 0.64 μg/mL (it will be appreciated by the skilled person that the potency read out is independent of the enzyme concentration). The enzyme is diluted in 50 mM Tris-HCl pH 8.0, 250 mM NaCl, 5 mM KCl, 1 mM MgCl2, 1 mM CaCl2, 0.1% fatty acid free BSA in a total volume of 20 μL. Enzyme mixture is added to compounds and the resulting mixture is incubated for 30 min at room temperature under shaking. The reaction is started by the addition of 20 μL of 0.75 μM FS-3 diluted in the same buffer as described above and the mixture is incubated at 30° C. for 30 min. Fluorescence is read on the Envision (Excitation 485 nm, emission 520 nM).
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 531.65, ALogP 5.21, HBA 7, HBD 0, PSA 70.81, QED 0.34
Compound (SMILES): CCN1CCN(c2ccc(Nc3ncc(F)c(-c4sc(NC5CCCC5)nc4C)n3)nc2)CC1
InChIKey: UVEBMCRIHHZDFG-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of CDK6/cyclin D3 (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 482.63, ALogP 4.68, HBA 9, HBD 2, PSA 82.1, QED 0.5
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1Cl)c1nc2cccc(F)c2c(=O)n1-c1cc[nH]n1
InChIKey: BJUKZWFZIWUDAU-ZETCQYMHSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of human full length PI3K p110delta/p85 alpha using PIP2/ATP as substrate after 30 mins by TR-FRET assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 415.82, ALogP 2.03, HBA 9, HBD 4, PSA 153.42, QED 0.39
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(CC(=O)OCCCCC#N)cc1OC2(C)C
InChIKey: PILCYBQINBJYBH-QZTJIDSGSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55,940 from mouse CB2 receptor expressed in HEK293 cells by scintillation counting method
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 383.49, ALogP 4.78, HBA 5, HBD 1, PSA 79.55, QED 0.43
Compound (SMILES): COc1ccc(C2C(C#N)=C(NC(=O)CN3CCN(c4ccccc4)CC3)Oc3c2c(=O)oc2ccccc32)cc1
InChIKey: FNSAEVBFZGDWQS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Mixed-type inhibition of electric eel AChE using varying levels of acetylthiocholine iodide as substrate measured for 2 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 3190 nM (pChEMBL 5.5)
Descriptors: MW 548.6, ALogP 4, HBA 8, HBD 1, PSA 108.04, QED 0.36
Compound (SMILES): C=CC(=O)Nc1cc(Nc2n[nH]c3cc(-c4ccc(N(C)C)cc4)ccc23)c(OC)cc1N(C)CCN(C)C
InChIKey: CGTKMBSZFMJTQF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type human N-terminal GST-tagged EGFR cytoplasmic domain (669 to 1210 end amino acid residues) expressed in baculovirus expression system using TK peptide substrate preincubated with enzyme for 30 mins followed by substrate addition measured after 25 mins by HTRF assay
Measurement: IC50 = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 527.67, ALogP 5.17, HBA 7, HBD 3, PSA 88.76, QED 0.23
Compound (SMILES): CNC(=O)[C@H](NC(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)c(F)c2)o1)C(C)C
InChIKey: NWCGLZSPRJCLHZ-OAQYLSRUSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of recombinant human MMP1 expressed in mouse NSO cells using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition measured immediately by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 498.58, ALogP 3.45, HBA 6, HBD 3, PSA 117.09, QED 0.32
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)O
InChIKey: DDYAPMZTJAYBOF-ZMYDTDHYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1 receptor expressed in HEK293 cells assessed as cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 0.0209 nM (pChEMBL 10.680000305175781)
Descriptors: MW 4449.91
Compound (SMILES): COc1cccc(Nc2ncnc3cc(NC(=O)CCCCCCC(=O)NO)sc23)c1
InChIKey: BEGWNCVXBUTKTB-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length recombinant human GST fused His6-tagged HDAC6 expressed in baculovirus infected High5 cells using Boc-Lys(epsilon-acetyl)-AMC as substrate measured after 3 hrs
Measurement: IC50 = 20.9 nM (pChEMBL 7.679999828338623)
Descriptors: MW 443.53, ALogP 4.23, HBA 8, HBD 4, PSA 125.47, QED 0.2
Compound (SMILES): COc1nc2ccc(C(O)(c3ccc(Cl)cc3)c3cncn3C)cc2c(Cl)c1Cc1ccc(F)cc1
InChIKey: VLBSENDSSOCMKF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GAL4 DBD-fused human RORgammat expressed in HEK293T cells assessed as inhibition of transcriptional activity after 24 hrs by Dual-glo luciferase reporter gene assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 522.41, ALogP 6.3, HBA 5, HBD 1, PSA 60.17, QED 0.28
Compound (SMILES): Nc1n[nH]c(N2CCN(C(=O)COc3ccc(Br)cc3)CC2)n1
InChIKey: RDNDKGXDUZBRES-UHFFFAOYSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZP6
Assay: Inhibition of human recombinant full length C-terminal His-tagged acidic mammalian chitinase expressed in CHO-K1 cells using 4-methylumbelliferyl-beta-D-N,N'-diacetylchitobioside hydrate as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 12250 nM (pChEMBL 4.909999847412109)
Descriptors: MW 381.23, ALogP 0.88, HBA 6, HBD 2, PSA 100.37, QED 0.82
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCN(c3noc4cc(F)ccc34)CC1)CCCC2O
InChIKey: NAYOORQZOBSVOI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at 5-HT2A receptor (unknown origin) after 10 mins by calcium 5 dye based FLIPR assay
Measurement: IC50 = 2.87 nM (pChEMBL 8.539999961853027)
Descriptors: MW 427.48, ALogP 2.02, HBA 8, HBD 1, PSA 87.63, QED 0.68
Compound (SMILES): N[C@@H](COP(=O)(O)OCCCOC(=O)CCc1ccccc1OCc1cccc(Oc2ccc(-c3ccc(-c4ccccc4)cc3)cc2)c1)C(=O)O
InChIKey: SFUWCHBGSJJQIG-QNGWXLTQSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPC5
Assay: Agonist activity at human GPR34 expressed in HEK293 cells co-transfected with AP-TGFalpha/chimeric Galphaq/i1 assessed as induction of AP-TGFalpha release after 1 hr
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 725.73, ALogP 7.8, HBA 9, HBD 3, PSA 163.84, QED 0.04
Compound (SMILES): COCCN1C(=O)c2cc(-c3nc(Nc4ccnn4C)ncc3C)cn2C[C@@H]1C
InChIKey: MLMCYOUMLZXVEE-AWEZNQCLSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 in human A375 cells harboring BRAF V600E mutant assessed as decrease in phosphorylated ERK2 levels
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 395.47, ALogP 2.22, HBA 8, HBD 1, PSA 90.1, QED 0.69