lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1C#N)c1c(-c2ccccc2)c(=O)n2cc(F)ccc2c1-c1ccc(C(N)=O)cc1
InChIKey: LWKZHXOPFNEQRT-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human MDA-MB-453 cells assessed as reduction in phosphorylation of AKT at 473 measured after 1 hr by alpha screen assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 534.56, ALogP 3.87, HBA 9, HBD 4, PSA 178.21, QED 0.25
Compound (SMILES): CC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cnn4c3NCCC4)c(Cl)cn2)C1
InChIKey: HGTYXDXGMWEQPT-UONOGXRCSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant full length human N-terminal GST-fused CDK9 (1 to 372 residues)/His-tagged CyclinT1 (1 to 726 residues) expressed in baculovirus infected insect cells using FITC-X-GSRTPMY-NH2 as substrate preincubated for 10 mins followed by MgCl2 addition and measured after 90 mins in presence of 5 mM ATP by mobility shift assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 416.91, ALogP 3.05, HBA 6, HBD 3, PSA 100.94, QED 0.71
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1nnn2-c1ccc2[nH]cnc2c1
InChIKey: JRZOCQZFUMBQDO-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) assessed as reduction in L-kynurenine formation using L-tryptophan as substrate incubated for 30 mins by microplate spectrophotometry analysis
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 315.29, ALogP 1.92, HBA 6, HBD 1, PSA 93.53, QED 0.51
Compound (SMILES): Cc1noc(C)c1-c1ccc2nc(-c3cnn(CC(C)(C)O)c3)nc(N3CCOC[C@H]3c3ccccc3)c2c1
InChIKey: SUFVOUWYHJXPBW-SANMLTNESA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Competitive binding affinity to human partial length BRD4 (BD1,2) (N44 to E460 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Kd = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 524.63, ALogP 5.11, HBA 9, HBD 1, PSA 102.33, QED 0.33
Compound (SMILES): O=C(NCCCN1CCCC1)c1ccnc(-c2ccccc2N2CCN(CCc3ccc(Cl)cc3)CC2)c1
InChIKey: IULGNMCTMRCLOV-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of SMYD2 (unknown origin)
Measurement: IC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 532.13, ALogP 4.98, HBA 5, HBD 1, PSA 51.71, QED 0.37
Compound (SMILES): C=CC(=O)Nc1cccc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)[nH]c3ncnc(Nc4ccc(OC(=O)C(c5ccccc5)N5Cc6ccccc6C5=O)cc4)c23)c1
InChIKey: JCPYWYVSOPJWKF-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of C-terminal His6-tagged HER2 (703 to 1029 residues) (unknown origin) expressed in Sf9 insect cells using TK as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins in presence of XL665-labeled streptavidin by HTRF assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 794.92, ALogP 8.21, HBA 9, HBD 3, PSA 135.79, QED 0.07
Compound (SMILES): c1ccc(Cn2ccc3ccc(-c4ccncc4)cc32)cc1
InChIKey: NWFUEQMURIEBHF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor incubated for 1 hr by microbeta counting method
Measurement: Ki = 3262 nM (pChEMBL 5.489999771118164)
Descriptors: MW 284.36, ALogP 4.75, HBA 2, HBD 0, PSA 17.82, QED 0.53
Compound (SMILES): C[C@]1(O)CCC[C@@H]1n1c(=O)c(CC(F)F)cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21
InChIKey: GUFBYMCWKSZUBS-KKSFZXQISA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of non-phosphorylated CDK4/Cyclin D3 (unknown origin) assessed as reduction in production of ADP using 5-FAM-RRRFRPASPLRGPPK peptide as substrate preincubated with enzyme for 12 mins and measured after 35 mins in presence of ATP by fluorescence-based microfluidic mobility shift assay
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 485.56, ALogP 1.91, HBA 8, HBD 2, PSA 117.42, QED 0.64
Compound (SMILES): CCC(c1nc2ncc(Cl)cc2[nH]1)[C@H]1CC[C@@H](c2ccnc3ccc(F)cc32)CC1
InChIKey: DPRHXFJNOLSTFO-MVVMVCHASA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in recombinant IFN-gamma induced human HeLa cells incubated for 18 hrs by fluorescence microplate reader assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 422.94, ALogP 6.77, HBA 3, HBD 1, PSA 54.46, QED 0.39
Compound (SMILES): [O-][S+](CCNC1CCN(Cc2ccc(F)cc2)CC1)C(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: FECGZFUZXKQCAY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat striatal membranes incubated for 120 mins by microbeta scintillation counting method
Measurement: Ki = 50.6 nM (pChEMBL 7.300000190734863)
Descriptors: MW 486.6, ALogP 5.2, HBA 3, HBD 1, PSA 38.33, QED 0.42
Compound (SMILES): C[C@H](NCc1ccc(OCc2cccc(F)c2)cc1Cl)C(N)=O
InChIKey: YWKZEJQFHWOTCQ-NSHDSACASA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in Sf9 cells using p-tyramine as substrate preincubated for 15 mins followed by substrate addition for 60 mins by Luminex assay
Measurement: IC50 = 11965 nM (pChEMBL 4.920000076293945)
Descriptors: MW 336.79, ALogP 3.02, HBA 3, HBD 2, PSA 64.35, QED 0.82
Compound (SMILES): Cc1cccc(S(=O)(=O)N[C@@H]2CCN(CCCc3noc4ccccc34)C2)c1
InChIKey: SYYIAXPMUWTBLV-QGZVFWFLSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from recombinant human 5HT2A receptor expressed in CHOK1 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 4.266 nM (pChEMBL 8.369999885559082)
Descriptors: MW 399.52, ALogP 3.12, HBA 5, HBD 1, PSA 75.44, QED 0.66
Compound (SMILES): O=C(NC1CC1)c1cnc2[nH]ccc2c1NC1CCN(Cc2ccccc2)CC1
InChIKey: GFKFPDJIWVGACL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr followed by anti-pSTAT1 antibody addition and measured after 30 mins by Lanthascreen TR-FRET assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 389.5, ALogP 3.53, HBA 4, HBD 3, PSA 73.05, QED 0.6
Compound (SMILES): COc1ccc(N2CCN(Cc3cc(=O)oc4cc(OCc5cccc(Cl)c5)ccc34)CC2)cc1
InChIKey: NGWJIKSRKHNZLF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 pre-incubated for 10 mins by stopped flow CO2 hydrase assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 490.99, ALogP 5.36, HBA 6, HBD 0, PSA 55.15, QED 0.33
Compound (SMILES): Nc1nc2nc(C(=O)N[C@@H](C(=O)O)c3ccccc3)cnc2c(=O)[nH]1
InChIKey: CKTFFRDVMHUKQB-SECBINFHSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of recombinant human ALR2 using D,L-glyceraldehyde and NADPH as substrate preincubated for 3 mins followed by substrate addition and measured for 3 mins by spectrophotometric analysis
Measurement: IC50 = 56600 nM (pChEMBL 4.25)
Descriptors: MW 340.3, ALogP -0.15, HBA 7, HBD 4, PSA 163.95, QED 0.51
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O
InChIKey: SZNAPOCSOVUOSQ-PRDVVYQQSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to human KEAP1 Kelch domain (322 to 609 residues) incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 1092.17
Compound (SMILES): C/C=C/C(=O)Nc1cccc(-c2cc(Nc3cnn(CCN(C)C)c3)ncn2)c1
InChIKey: JVYKWDYSMIWDLT-GQCTYLIASA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged JAK3 cytoplasmic domain (781 to 1124 residues) expressed in baculovirus expression system using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 391.48, ALogP 3.16, HBA 7, HBD 2, PSA 87.97, QED 0.57
Compound (SMILES): COc1cc(F)c2[nH]c3c(c2c1)CN(C(=O)c1cc(C(F)(F)F)[nH]n1)CC3
InChIKey: ZMYSPKYIKYPNHA-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of human CFTR F508 deletion mutant expressed in rat FRT cells coexpressing HS-YFP assessed as increase in iodide influx pre-incubated for 15 to 30 mins in presence of forskolin by fluorescent method
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 382.32, ALogP 3.26, HBA 3, HBD 2, PSA 74.01, QED 0.67
Compound (SMILES): C[C@H](NC(=O)Cn1nc2ccc(Cl)nn2c1=O)c1ccc(Cl)c(F)c1
InChIKey: RLPCGWILTPFAAK-QMMMGPOBSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 384.2, ALogP 2.21, HBA 6, HBD 1, PSA 81.29, QED 0.75
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N1C[C@@H](F)C[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: LRYNWXMKVRVIFJ-JBRKIFEHSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to human KEAP1 Kelch domain (322 to 609 residues) incubated for 60 mins by TR-FRET assay
Measurement: IC50 > 64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 1125.22
Compound (SMILES): CC(C)CCOc1nc(N2C[C@@H]3[C@H](C2)[C@H]3C(=O)O)ccc1NC(=O)NC1CCCCC1
InChIKey: TZNMRYKKAONXCA-YRWFTTLQSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate and NADPH incubated for 30 mins by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 430.55, ALogP 3.73, HBA 5, HBD 3, PSA 103.79, QED 0.58
Compound (SMILES): CCOC(=O)c1cnc2c(OC)cccc2c1-c1cnc(-c2ccccc2OC)c(OC)c1
InChIKey: OPVAGVCSHQRFGD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Negative allosteric modulation of rat mGlu7 receptor expressed in HEK cells co-expressing Galpha15 assessed as reduction in calcium mobilization incubated for 142 secs prior to glutamate addition and after 120 secs treated with L-AP4 and measured after 40 secs by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 444.49, ALogP 5.17, HBA 7, HBD 0, PSA 79.77, QED 0.36
Compound (SMILES): CN(C)c1ccc(CC(=O)N[C@@H]2CNC[C@H]2c2ccc(C(F)(F)F)cc2)cc1
InChIKey: XORRDVHOURHODX-RBUKOAKNSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of recombinant human CYP2C19 expressed in baculovirus infected insect cells using s-mephenytoin as substrate incubated for 30 mins in presence of NADPH-regenerating system by fluorescence based assay
Measurement: IC50 = 45400 nM (pChEMBL 4.340000152587891)
Descriptors: MW 391.44, ALogP 3.19, HBA 3, HBD 2, PSA 44.37, QED 0.82
Compound (SMILES): CCCCCCCC[S@+]1C[C@@H](O)[C@H](O)[C@H]1CO.[Cl-]
InChIKey: FWJLCKDOVZSZKD-RNKZVEHQSA-M
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of recombinant human maltase-glucoamylase using p-nitrophenyl-alpha-D-glucopyranoside as substrate incubated for 35 mins by microtiter plate reader analysis
Measurement: Ki = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 263.42, ALogP 1.06, HBA 3, HBD 3, PSA 60.69, QED 0.45
Compound (SMILES): Cc1cc(Cl)cc(N2C=Nc3cc(C)c(-c4cc(O)cc(F)c4)cc3C2C(=O)N(C)C[C@@H]2CCCN2)c1
InChIKey: DGZBUPNCYZBICZ-XYXHBKGXSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 521.04, ALogP 5.9, HBA 5, HBD 2, PSA 68.17, QED 0.44
Compound (SMILES): Cc1ncc([C@H](C)NC(=O)Cn2nc3cc(Cl)ccn3c2=O)cc1F
InChIKey: GGJBQRTYFZGSPU-VIFPVBQESA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 363.78, ALogP 1.87, HBA 6, HBD 1, PSA 81.29, QED 0.77
Compound (SMILES): C[C@]1(c2ccc(F)cc2)CN(C(=O)NCc2ccncc2)C[C@H]1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: SJVMHDPAJABFAS-LADGPHEKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: SPA Binding Assay: The binding of potential ligands to RORγ is measured by competition with [3H]25-hydroxycholesterol (Perkin Elmer NET674250UC) using a scintillation proximity assay (SPA) binding assay. The ligand binding domain of human RORγ (A262-S507) with an N-terminal His tag is expressed in E. coli and purified using nickel affinity chromatography. 15 μg/well RORγ (A262-S507) is incubated with test compound at varying concentrations in 3-fold serial dilution, with final concentrations ranging from 16.6 μM to 0.28 nM for 10 min at room temperature in PBS buffer (Invitrogen #14190-144) containing 0.5% fatty acid free BSA (Gemini Bio-Products, Cat. #700-107P) and 0.1% Glycerol (Sigma Cat # G5516). 10 nM of [3H] 25-hydroxycholesterol is then added, and the reaction is incubated for 10 min. 10 mg/mL of Copper-His Tag-PVT beads (Perkin Elmer cat # RPNQ0095) are added, and the mixture is incubated for 60 min. The reaction is read on a TopCount Microplate scintillation plate reader (Perkin Elmer). The competition data of the test compound over a range of concentrations was plotted as percentage inhibition of radioligand specifically bound in the absence of test compound (percent of total signal). After correcting for non-specific binding, IC50 values were determined.
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 555.49, ALogP 5.8, HBA 3, HBD 2, PSA 65.46, QED 0.39
Compound (SMILES): CCN1CCOc2cc(Nc3ncc(C(F)(F)F)c(NC4CC4)n3)cnc21
InChIKey: SNXCRQROFBPRPD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of recombinant human ULK1 (1-649) expressed in Sf9 cells using myelin basic protein as substrate by ADP-glo assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 380.37, ALogP 3.43, HBA 7, HBD 2, PSA 75.2, QED 0.82
Compound (SMILES): O=C(NO)c1ccc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIKey: REYWGPFBFQEPPD-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant full length human HDAC3 expressed in SF9 baculovirus using FAM- labelled acetylated peptide as substrate measured by Electrophoretic mobility shift assay
Measurement: IC50 = 3.13 nM (pChEMBL 8.5)
Descriptors: MW 346.21, ALogP 2.75, HBA 3, HBD 3, PSA 78.43, QED 0.26
Compound (SMILES): Cc1c(-c2ccccc2)nc2ccc(I)cc2c1C(=O)Nc1ccc(C(=O)O)cc1F
InChIKey: FHXCMTABGWGXJA-UHFFFAOYSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: In Vitro Test of Inhibition of Human FP Receptor Activity (B-1A): For the characterization of test substances in respect of FP antagonism, PGF2α-induced calcium flux in FP-expressing CHEM1 cells (Millipore, HTS093C) was used.3000 cells in 25 μl of full medium [DMEM F12, 10% FCS, 1.35 mM sodium pyruvate, 20 mM HEPES, 4 mM GlutaMAX, 2% sodium bicarbonate, 1% Pen/Strep, 1% 100× non-essential amino acids] are sown per well of a 384 multititer plate (from Greiner, TC plate, black with clear base) and incubated at 37° C./5% CO2 for 24 hours. Prior to the measurement, the medium is replaced by 30 μl of Fluo-8 AM loading buffer [calcium-free Tyrode (130 mM NaCl, 5 mM KCl, 20 mM HEPES, 1 mM MgCl2, 4.8 mM NaHCO3, pH 7.4), 2 mM CaCl2, 1× SmartBlock (from CANDOR Bioscience GmbH), 4.5 mM Probenecid, 5 μM Fluo-8 AM, 0.016% Pluronic, 0.04% Brilliant black] and incubated at 37° C./5% CO2 for 30 minutes. The test substance is prepared in DMSO in various concentrations as a dose-response curve (starting concentration 10 mM, dilution factor 3.16) and prediluted 1:50 with calcium-free Tyrode/2 mM CaCl2. 10 μl of the prediluted substance solution are added to the Fluo-8-laden cells and incubated at 37° C./5% CO2 for 10 minutes. The FP receptor is activated by adding 20 μl of 3 nM (final concentration) PGF2α in calcium-free Tyrode/2 mM CaCl2/0.04% Brilliant black, and the calcium flux is determined by measuring the fluorescence at ex. 470 nm/em. 525 nm in a fluorescence measuring instrument (FLIPR Tetra, Molecular Devices) for 120 seconds.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 526.31, ALogP 5.9, HBA 3, HBD 2, PSA 79.29, QED 0.32
Compound (SMILES): COC(=O)c1ccc2c(c1)nc1n2[C@@H](CNC(=O)Nc2ccccc2)COC1
InChIKey: HWBBEQVVVDVNLO-HNNXBMFYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3beta using phosphorylated polypeptide as substrate incubated for 30 mins in presence of ATP by kinase-glo luminescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 380.4, ALogP 2.72, HBA 6, HBD 2, PSA 94.48, QED 0.68
Compound (SMILES): CN(C)C(=O)c1cnc(Nc2cnc(C#N)cn2)cc1NCC1CCNCC1
InChIKey: QPWHMDATXFXAQF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) using 5-FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH peptide as substrate incubated for 1 hr in presence of ATP by caliper microfluidic assay
Measurement: IC50 = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 380.46, ALogP 1.6, HBA 8, HBD 3, PSA 118.86, QED 0.69
Compound (SMILES): N=C(N)Nc1cc(NC(=O)CCCN)cc(C(=O)NCC(=O)NC[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)c1
InChIKey: MGRPJUCLIBBWKX-VXKWHMMOSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Cell adhesion assay to Hamster Ovary: The blockade of integrin alpha 5 beta 1 provides a novel target for the treatment of asthma. As shown in FIGS. 1A and 1B, delivery of ATN-161, a low affinity yet specific inhibitor of alpha5beta1, reduces the magnitude of airway narrowing in vivo in mice sensitized and challenged with ovalbumin, a widely used model of allergic asthma. In the same model, it was found that mice with a specific deletion of this integrin in smooth muscle also have reduced airway narrowing. The intracellular actin-myosin cross-bridging pathway serves as a useful target. Modulating the interactions of the cell and the extracellular matrix impairs the ability of the smooth muscle to transmit tension effectively. The blockade of integrin alpha 5 beta 1 was tested in vitro with human cell lines as well as in vivo with a mouse model of airway hyperresponsiveness. Novel compounds as described herein, and identified in Table 1, have been synthesized and tested in vitro for their ability to inhibit cell adhesion mediated by alphavbeta1 (adhesion of Chinese Hamster Ovary cells transfected with human alphav to the latency associated peptide of transforming growth factor beta, a response that is entirely dependent on binding of alphavbeta1 to LAP).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 659.73, ALogP -1.06, HBA 9, HBD 9, PSA 279, QED 0.08
Compound (SMILES): CCCCC(=O)N(Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccc(OC)cc1
InChIKey: AWPPQWDESVAOOV-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC1
Assay: Agonist activity at human BLT2 isoform 2 expressed in CHO-K1 cells over-expressing GNA14 assessed as stimulation of IP-1 accumulation incubated for 90 mins by IP-one assay
Measurement: EC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 417.51, ALogP 5.78, HBA 3, HBD 1, PSA 66.84, QED 0.48
Compound (SMILES): COc1cc2ncnc(Nc3ccc(NC(=O)c4ccccc4I)cc3)c2cc1OC
InChIKey: ZVMRBZMYVRDDQU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) by caliper mobility shift assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 526.33, ALogP 5.25, HBA 6, HBD 2, PSA 85.37, QED 0.33
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)[C@@H](C)CC)C(C)C)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC
InChIKey: NWXOYTTXJSLUBW-XNGNZPCXSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity to NK1R (unknown origin) expressed in HEK293 cells assessed as reduction in cell viability incubated for 96 hrs by MTT assay
Measurement: EC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 2301.2
Compound (SMILES): CCC(=O)c1cc(-c2ccc(Cl)cc2)c(-c2ccc(S(N)(=O)=O)cc2)[nH]1
InChIKey: XUVCSTUKSTXKMJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at recombinant human nAChRalpha7 expressed in HEK293 Flip-In cells co-expressing RIC3 assessed as increase in intra cellular calcium level after 10 mins by fluorescence relative to control
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 388.88, ALogP 4.24, HBA 3, HBD 2, PSA 93.02, QED 0.64
Compound (SMILES): O=C(NCCCN1CCCC1)c1cccc(-c2ccccc2N2CCN(CCc3ccc(Cl)cc3)CC2)c1
InChIKey: MPKOLPSKPQEKGE-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of SMYD2 (unknown origin)
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 531.14, ALogP 5.59, HBA 4, HBD 1, PSA 38.82, QED 0.35
Compound (SMILES): C[C@H](NC(=O)Cn1nc2ccc(C3CC3)nn2c1=O)c1ccc(OC(F)(F)F)cc1
InChIKey: QTDYLRSZFBXMCI-NSHDSACASA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 421.38, ALogP 2.54, HBA 7, HBD 1, PSA 90.52, QED 0.66
Compound (SMILES): CC(=O)N(Cc1ccc(OC(C)C)cc1)c1cc(C)cc(C)c1
InChIKey: XVLJDTCWHZWQRG-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]PK11195 from human TSPO A147T mutant expressed in HEK293 cells after 90 mins by scintillation counting method
Measurement: Ki = 3147 nM (pChEMBL 5.5)
Descriptors: MW 311.43, ALogP 4.64, HBA 2, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): COc1nc(-c2csc(Nc3c4c(nn3CCF)CCCC4)n2)ccc1-n1cnc(C)c1
InChIKey: JEIIPIFVEMKMLA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as inhibition of amyloid beta (35 to 42 residues) formation incubated for overnight by ELISA
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 453.55, ALogP 4.5, HBA 9, HBD 1, PSA 82.68, QED 0.44
Compound (SMILES): CC(C)N1CCC(c2ccc(/C(=C(/CCCO)c3ccccc3)c3ccc(O)cc3)cc2)CC1.Cl
InChIKey: WKVWXDMJXHFGCP-FJISBNMDSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Binding affinity to ERRgamma (unknown origin) by TR-FRET assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 455.64, ALogP 6.71, HBA 3, HBD 2, PSA 43.7, QED 0.37
Compound (SMILES): O=C(NO)c1ccc(CCCN2CC(CN[C@H]3C[C@@H]3c3ccccc3)C2)cc1
InChIKey: AWLSYOBVZBVGNU-YADHBBJMSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 379.5, ALogP 2.82, HBA 4, HBD 3, PSA 64.6, QED 0.46
Compound (SMILES): NC(=O)c1ccc(NC(c2ccccc2)c2oc(CO)cc(=O)c2O)cc1
InChIKey: QYJPTMRUOMYRMM-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15561
Assay: Inhibition of CPM binding to N-terminal His6-tagged human TEAD4 (217 to 434 residues) expressed in Escherichia coli BL21-CodonPlus (DE3)-RIPL cells preincubated for 10 mins followed by CPM addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 366.37, ALogP 2.14, HBA 6, HBD 4, PSA 125.79, QED 0.53
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)NCCS(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: XGIJNCDMAVBREM-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 measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 435.9 nM (pChEMBL 6.360000133514404)
Descriptors: MW 454.57, ALogP 2.19, HBA 5, HBD 4, PSA 147.46, QED 0.51
Compound (SMILES): CCCCN[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCC1CCCN(Cc2ccccc2)CC1
InChIKey: GZBQVFPQSQFJCG-PEFOLFAWSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholineiodide as substrate measured for 5 mins by Ellman's method
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 474.69, ALogP 5.28, HBA 3, HBD 3, PSA 60.16, QED 0.31
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2OC)C(=O)N[C@@H](CC(C)C)C(=O)c2ccco2)cc1
InChIKey: DDZNEDUWIAQXIW-CHQNGUEUSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome beta5 subunit using Suc-LLVY-Glo as substrate incubated for 2 hrs followed by substrate addition and measured for 10 mins by bioluminescent assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 639.75, ALogP 4.78, HBA 7, HBD 3, PSA 135.97, QED 0.15
Compound (SMILES): Cn1c(-c2csc(N/N=C\c3ccc([N+](=O)[O-])o3)n2)nc2ccccc21
InChIKey: PYGHOKICNXHRRH-IUXPMGMMSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using ATF-2 as substrate after 1 hr by radiometric based ELISA
Measurement: IC50 = 71.67 nM (pChEMBL 7.139999866485596)
Descriptors: MW 368.38, ALogP 3.64, HBA 9, HBD 1, PSA 111.38, QED 0.33
Compound (SMILES): Cc1ccc([C@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@@H]23)cc1
InChIKey: NGLBNMFWIPUNJF-YPAWHYETSA-N
Target: Adenylate cyclase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08462
Assay: Agonist activity at recombinant human AC2 expressed in HEK293 cells assessed as increase in cAMP level measured after 30 mins by LANCE Ultra cAMP Detection kit method
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 471.9, ALogP 4.34, HBA 5, HBD 0, PSA 80.75, QED 0.41
Compound (SMILES): CCN(CC)C(=O)CN1Cc2cnn(C)c2Nc2ccccc21
InChIKey: VCJCMRWXPNJNQF-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]-PK11195 from TSPO A147T mutant (unknown origin) expressed in human HEK293T cells assessed as inhibitory constant incubated for 90 mins by microbeta scintillation counting method
Measurement: Ki = 2256.6 nM (pChEMBL 5.650000095367432)
Descriptors: MW 313.41, ALogP 2.35, HBA 5, HBD 1, PSA 53.4, QED 0.94
Compound (SMILES): O=c1c2ccc(Nc3n[nH]c4cccnc34)cc2ccn1C1CCCC1
InChIKey: RKNRBITZGXKSLX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulator activity at human mGlu4 receptor/Gqi5 in presence of EC20 glutamate by calcium mobilization assay
Measurement: EC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 345.41, ALogP 4.13, HBA 5, HBD 2, PSA 75.6, QED 0.59
Compound (SMILES): CCOc1ccc2cc(-c3nn(C(C)(C)CO)c(N)c3C(N)=O)ccc2c1
InChIKey: JYWZVQMIKLAPNX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by thallium flux assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 368.44, ALogP 2.51, HBA 6, HBD 3, PSA 116.39, QED 0.62
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@@H]1CSCC(=O)NCCCCNC(=O)CSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)CC)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C
InChIKey: FUWIYYHIIAMPHJ-ONBWKZNBSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Activation of human GPR10 overexpressed in CHO-K1 cells assessed as increase in beta arrestin recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 2376.8
Compound (SMILES): CCNCc1cncc(-c2cc3c(-c4cc5c(-c6cccnc6)cncc5[nH]4)n[nH]c3cn2)c1
InChIKey: BBUVQPQPZZXCLA-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 446.52, ALogP 4.73, HBA 6, HBD 3, PSA 108.06, QED 0.34
Compound (SMILES): Cc1cc(/C=C2\SC(=O)NC2=O)c(C)n1-c1ccc(OC(F)(F)F)cc1
InChIKey: WWNGYYCACVDNRN-ZSOIEALJSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR-LBD transfected in human HEK293T cells co-expressing pFR-Luc/pRL incubated for 14 to 16 hrs by hybrid reporter gene assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 382.36, ALogP 4.32, HBA 5, HBD 1, PSA 60.33, QED 0.8
Compound (SMILES): CCCCCCCCCCCCCCCc1cc(O)cc(OC)c1O
InChIKey: QZXGOVNFJRDIFO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as reduction in PGE2 level using 10 uM arachidonic acid as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 20 mins by ELISA
Measurement: IC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 350.54, ALogP 6.74, HBA 3, HBD 2, PSA 49.69, QED 0.27
Compound (SMILES): CC(C)(O)C(=O)N[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)nc3CC[C@@H]12
InChIKey: AMFWGZXIWGMBRF-REDKUUPNSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human Gal4-fused RORgammat expressed in human Jurkat cells luciferase reporter gene assay
Measurement: EC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 600.53, ALogP 4.79, HBA 5, HBD 2, PSA 96.36, QED 0.38
Compound (SMILES): Cl.O=C(Cc1ccc(Cl)c(Cl)c1)N1CCCC[C@H]1CN1CCCC1
InChIKey: NGVLSOWJSUUYDE-RSAXXLAASA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: PDSP Secondary Binding target: DRD4 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 2029.79 nM (pChEMBL 5.690000057220459)
Descriptors: MW 355.31, ALogP 4.01, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): Cc1c(N2CCCC2)nc2ccc(Br)cc2c1C(=O)NC[C@@H](CCC(=O)O)c1ccccc1Cl
InChIKey: YQOLEILXOBUDMU-QGZVFWFLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incubated for 10 mins in presence of NADPH generating system by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 544.88, ALogP 5.94, HBA 4, HBD 2, PSA 82.53, QED 0.37
Compound (SMILES): CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O)[C@H](O)C(=O)NCCC(=O)NCCS
InChIKey: KDTSHFARGAKYJN-FRSQKNERSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant Aurora A (unknown origin) using myelin basic protein as substrate incubated for 30 mins in presence or absence of DTT by [gamma-33P]-ATP based radioactive filter binding assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 687.56, ALogP -1.78, HBA 17, HBD 9, PSA 300.03, QED 0.07
Compound (SMILES): N#Cc1ccc2c(=O)nc(N3CCN(CC4CCCCC4)CC3)sc2n1
InChIKey: ASAZKTOQPZIBAX-UHFFFAOYSA-N
Target: Decaprenylphosphoryl-beta-D-ribose oxidase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WJF1
Assay: Inhibition of Mycobacterium tuberculosis DprE1 expressed in Escherichia coli BL21 (DE3) cells assessed as formation of resorufin using FPR as substrate by Amplex Red hydrogen/peroxidase coupled assay
Measurement: IC50 = 7720 nM (pChEMBL 5.110000133514404)
Descriptors: MW 369.49, ALogP 2.63, HBA 7, HBD 0, PSA 73.12, QED 0.83
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CN2CCN(c3ncccn3)CC2)cc1
InChIKey: VAFHHCSJIKYKHM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 by stopped-flow CO2 hydration assay
Measurement: Ki = 139.6 nM (pChEMBL 6.860000133514404)
Descriptors: MW 390.47, ALogP -0.44, HBA 7, HBD 2, PSA 121.52, QED 0.69
Compound (SMILES): CCn1nc(C)c2ccc(-c3ccc(C(/C=C4\OC(=O)NC4=O)(CC)CC)c(=O)[nH]3)cc21
InChIKey: QCOMAWPTCWCPBV-MOSHPQCFSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]-PGE2 from human EP3 expressed in Chem-1 cell membranes incubated for 2 hrs by TopCount scintillation plate reader analysis
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 434.5, ALogP 3.93, HBA 6, HBD 2, PSA 106.08, QED 0.57
Compound (SMILES): COC(=O)c1ccc(N2CCC(O)(Cn3cnc4c(-c5ccc(CNC(=O)OC(C)(C)C)cc5)n(C)nc4c3=O)CC2)c(Cl)c1
InChIKey: KESVJGHNRWVBMM-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of recombinant human N-terminal His6-tagged full length USP7 expressed in baculovirus infected Sf21 cells using monoubiquitinated ubiquitin-rhodamine as substrate incubated for 30 mins followed by Ub-Rho addition and measured after 2 hrs by spectrophotometry
Measurement: IC50 = 208.8 nM (pChEMBL 6.679999828338623)
Descriptors: MW 637.14, ALogP 4.29, HBA 11, HBD 2, PSA 140.81, QED 0.28
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C(C)(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: NLOPJQKBRDOXGW-VRBLGLBQSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: O88319
Assay: Displacement of [3H]-neurotensin from NTS1 in mouse brain membrane incubated for 30 mins by liquid scintillation counter analysis
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 794.01, ALogP 0.62, HBA 8, HBD 10, PSA 269.52, QED 0.08
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CC2CCCCC2)s1
InChIKey: JUBREXAVHBVMRO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 24.5 nM (pChEMBL 7.610000133514404)
Descriptors: MW 304.4, ALogP 1.09, HBA 6, HBD 2, PSA 115.04, QED 0.81
Compound (SMILES): COc1ccc(-c2ccc(C(=O)O)c(CO)c2)n2nc(C3(C(=O)OCC(C)C)CC3)nc12
InChIKey: CZZHZWDQSHKCEM-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D catalytic domain using cAMP and FAM-conjugated cAMP by IMAP FRET progressive binding assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 439.47, ALogP 2.83, HBA 8, HBD 2, PSA 123.25, QED 0.51
Compound (SMILES): CC1(C)C2CCC1(C)C(NC(=O)NCCCCCCCCNC(=O)NC1CC3CCC1(C)C3(C)C)C2
InChIKey: UENJHTQCKKPDBR-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by kinetic fluorescent assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 502.79, ALogP 6.36, HBA 2, HBD 4, PSA 82.26, QED 0.25
Compound (SMILES): Cc1c(N2CCC3(CC2)Oc2ccccc2[C@H]3N)nc(C)n(-c2cccc(Cl)c2Cl)c1=O
InChIKey: STUGKYOHXIBHOS-OAQYLSRUSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Antagonist activity at SHP2 in human KYSE520 cells assessed as inhibition of ERK1/2 phosphorylation incubated for 2 hrs
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 471.39, ALogP 4.59, HBA 6, HBD 1, PSA 73.38, QED 0.59
Compound (SMILES): O=C(Nc1ccnc(N2CCC(F)(F)CC2)c1)c1ccc(NS(=O)(=O)CCO)cc1N1CCC2(CC1)CC2
InChIKey: APYGLDGMCNWDQE-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant human His-tagged KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and measured after 15 mins by ADP-Glo kinase assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 549.64, ALogP 3.68, HBA 7, HBD 3, PSA 114.87, QED 0.46
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCN(Cc2cccc(OC)c2)[C@@H](C)C1
InChIKey: JUDOWCMPQBMECF-DOTOQJQBSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr followed by anti-pSTAT1 antibody addition and measured after 30 mins by Lanthascreen TR-FRET assay
Measurement: IC50 = 3.36 nM (pChEMBL 8.470000267028809)
Descriptors: MW 407.52, ALogP 3.4, HBA 5, HBD 3, PSA 82.28, QED 0.58
Compound (SMILES): CCCCSc1nc2c(N)ncnc2n1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: VFLYSLPYKLFYSL-QYVSTXNMSA-N
Target: Ectonucleoside triphosphate diphosphohydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49961
Assay: Inhibition of human CD39 using ATP as substrate preincubated for 3 mins followed by substrate addition and measured after 10 to 15 mins by Dixon and Cornish-Bowden plot analysis
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 435.4, ALogP 0.03, HBA 11, HBD 5, PSA 186.07, QED 0.21
Compound (SMILES): S=C(SSC(=S)N1CC2CCCCC2C1)N1CC2CCCCC2C1
InChIKey: LXRNULBCRQKWPN-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.7, ALogP 5.18, HBA 4, HBD 0, PSA 6.48, QED 0.41
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N2Cc3ccc(O)cc3C[C@H]2C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)(C)C)C1=O
InChIKey: VZDNJIOWZQXYGZ-ZJSCUCBRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from recombinant human mu opioid receptor expressed in CHO cell membrane incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 6.24 nM (pChEMBL 8.210000038146973)
Descriptors: MW 1350.68
Compound (SMILES): CCCC(=O)Nc1cncc(-c2cnc3[nH]nc(-c4nc5c(-c6ccoc6)cccc5[nH]4)c3c2)c1
InChIKey: FUSMKINTRGCKDU-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 463.5, ALogP 5.56, HBA 6, HBD 3, PSA 125.38, QED 0.3
Compound (SMILES): CCC(=O)c1cc(-c2ccc(OC)cc2)n(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIKey: VJJJJFSRCOMZBA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at recombinant human nAChRalpha7 expressed in HEK293 Flip-In cells co-expressing RIC3 assessed as increase in intra cellular calcium level after 10 mins by fluorescence relative to control
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 398.48, ALogP 3.7, HBA 5, HBD 1, PSA 91.39, QED 0.64
Compound (SMILES): CN1c2ccccc2C2(C)CCCC3Cc4cc(Br)cc(Br)c4OC312
InChIKey: BMTBJRZRBVEJRD-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of His-tagged human ERalpha pre-incubated for 15 mins before fluorescent ligand addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 463.21, ALogP 6.05, HBA 2, HBD 0, PSA 12.47, QED 0.47
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: PKKXZBPZCIGSEB-IYWYXTGQSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant soluble human furin using pyroGlu-Arg-Thr-Lys-Arg-methyl-coumaryl-7-amide as substrate measured after 1 hr
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 1353.66
Compound (SMILES): O=C(c1ccc(Cl)cc1)C1CCN(C(=O)c2cccc(Cl)c2)CC1
InChIKey: LHAHRBGMFVYTSP-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-NPA substrate incubated for 30 mins
Measurement: IC50 = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 362.26, ALogP 4.73, HBA 2, HBD 0, PSA 37.38, QED 0.74
Compound (SMILES): COC(=O)c1ccc(N2CCC(O)(Cn3cnc4c(-c5ccc(CNC(C)=O)cc5)n(C)nc4c3=O)CC2)c(Cl)c1
InChIKey: NNTOMZHHYIXMMU-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of recombinant human N-terminal His6-tagged full length USP7 expressed in baculovirus infected Sf21 cells using monoubiquitinated ubiquitin-rhodamine as substrate incubated for 30 mins followed by Ub-Rho addition and measured after 2 hrs by spectrophotometry
Measurement: IC50 = 121.3 nM (pChEMBL 6.920000076293945)
Descriptors: MW 579.06, ALogP 2.9, HBA 10, HBD 2, PSA 131.58, QED 0.32
Compound (SMILES): CC(=O)CC1CC(=O)N(c2ccccc2)C1=O
InChIKey: LJRLQDDMPCSSFL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of sheep COX1 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by UV-visible spectrophotometric method
Measurement: IC50 = 33310 nM (pChEMBL 4.480000019073486)
Descriptors: MW 231.25, ALogP 1.55, HBA 3, HBD 0, PSA 54.45, QED 0.74
Compound (SMILES): O=C(O)/C=C/c1ccc(O)c(O)c1SCCC(S)CCCCC(=O)O
InChIKey: IJUBYDNOLYHHJW-SOFGYWHQSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase in human HBL cell extract using L-DOPA as substrate measured every 10 mins for 1 hr by MBTH based spectrophotometric method
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 386.49, ALogP 3.62, HBA 6, HBD 5, PSA 115.06, QED 0.13
Compound (SMILES): Cc1cccc(-c2noc(C(C)NC(=O)c3cc(C4CC4)nn3C)n2)c1
InChIKey: CLINQEGUIZAEPS-UHFFFAOYSA-N
Target: Potassium channel subfamily T member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5JUK3
Assay: Inhibition of recombinant wild type human KNa1.1 expressed in human HEK-TREX cells at -80 mV holding potential by automated patch clamp assay
Measurement: IC50 = 1876 nM (pChEMBL 5.730000019073486)
Descriptors: MW 351.41, ALogP 3.15, HBA 6, HBD 1, PSA 85.84, QED 0.76
Compound (SMILES): CCN1CCN(CCS(=O)(=O)c2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)c(OC)c2)CC1
InChIKey: GPAQVHTXRUBATF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of ROS1 (unknown origin) using peptide substrate incubated for 60 mins in presence of ATP by HTRF assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 637.23, ALogP 4.22, HBA 11, HBD 2, PSA 133.83, QED 0.3
Compound (SMILES): COc1cc(OC)c(Cl)c(COc2cnc(Nc3c(C)cccc3NC#N)nc2)c1Cl
InChIKey: TYZARYXVJAAWDV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of recombinant human His-tagged FGFR4 (781 to 1338 residues) cytoplasmic domain expressed in baculovirus expression system using Tyr 04 peptide as substrate incubated for 1 hr in presence of ATP by Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.32, ALogP 5.32, HBA 8, HBD 2, PSA 101.32, QED 0.34
Compound (SMILES): COc1ccnc(NC(=O)[C@@H](C)c2ccc3cc(OC)ccc3c2)c1
InChIKey: PPQYJGPCPBEZGA-ZDUSSCGKSA-N
Target: Serine/threonine-protein kinase RIO2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BVS4
Assay: Displacement of tracer K5 from N-terminal nanoluciferase-tagged RIOK2 (unknown origin) expressed in HEK293 cells measured after 2 hrs by NanoBRET assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 336.39, ALogP 3.99, HBA 4, HBD 1, PSA 60.45, QED 0.77
Compound (SMILES): C=CC(=O)Nc1ccc(-c2ccc(C(C)C(=O)Nc3cc(C4CC4)[nH]n3)cc2)cc1
InChIKey: TYKQKTWRESGLLK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14004
Assay: Inhibition of kinase tracer 236 binding to CDK13 (unknown origin) by FRET based Lantha screen Eu kinase binding assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 400.48, ALogP 4.82, HBA 3, HBD 3, PSA 86.88, QED 0.5
Compound (SMILES): FC(F)(F)c1ccc(-c2ccc3ncc(Cl)n3c2)c(Oc2nn3ccnc3c3ccsc23)c1
InChIKey: COFFZKGTNZMSDJ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Agonist activity at Rev-Erb alpha (unknown origin) by FRET assay
Measurement: EC50 = 5510 nM (pChEMBL 5.260000228881836)
Descriptors: MW 485.88, ALogP 6.72, HBA 7, HBD 0, PSA 56.72, QED 0.28
Compound (SMILES): CC(C)c1noc(-c2cnc(Nc3ccc4c(c3)C(C)(C)OC4=O)nc2N[C@H](CO)c2ccccc2)n1
InChIKey: VQYASORGHMGXQV-OAQYLSRUSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of recombinant human N-terminal GST-tagged HPK1 (1 to 346 residues) expressed in baculovirus infected Sf9 cells using NH2-fluorescein-RFARKGSLRQKNV-COOH as substrate incubated for 3 hrs in presence of ATP by by capillary electrophoresis method
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 500.56, ALogP 4.94, HBA 10, HBD 3, PSA 135.29, QED 0.29