lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1cncc(-c2cnc3[nH]nc(-c4cc5cccnc5[nH]4)c3c2)c1
InChIKey: QWJGMFYJPDCQDL-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 351 nM (pChEMBL 6.460000038146973)
Descriptors: MW 312.34, ALogP 3.56, HBA 4, HBD 2, PSA 83.14, QED 0.52
Compound (SMILES): Nc1cc(-c2ccco2)nn1-c1ccc(Cl)cc1
InChIKey: WCCFYIUYTAJWFD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human OVCAR-3 cells assessed as reduction in PGE2 level incubated for 30 mins by ELISA
Measurement: IC50 = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 259.7, ALogP 3.37, HBA 4, HBD 1, PSA 56.98, QED 0.77
Compound (SMILES): C[C@@H]1OC2(CCN(CCc3ccccc3)CC2)CN(C)C1=O
InChIKey: QEHPEXFTPOUOLB-HNNXBMFYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR expressed in CHOK1 cell membranes incubated for 60 mins by liquid scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 302.42, ALogP 1.94, HBA 3, HBD 0, PSA 32.78, QED 0.86
Compound (SMILES): COc1ccc2nc3c(c(NCCCCCCCN(CC(=O)NCCc4c[nH]c5ccc(OC)cc45)C(=O)CCCC[C@@H]4CCSS4)c2c1)CCCC3
InChIKey: QZDXETQFUAMIIN-MGBGTMOVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE in human erythrocyte hemo-lyzates pre-incubated for 5 mins before addition of acetylthiocholine iodide substrate by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 760.08, ALogP 8.88, HBA 8, HBD 3, PSA 108.58, QED 0.06
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3cccc(-c4ccccc4)c3)nn(-c3nc(C(=O)O)cs3)c2CCC2CC2)cc1
InChIKey: SHIZGYSRNOWOJP-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA in human MIA PaCa-2 cells assessed as decrease in lactate production incubated for 2 hrs by lactate oxidase-coupled fluorescence based assay
Measurement: IC50 = 804 nM (pChEMBL 6.090000152587891)
Descriptors: MW 584.72, ALogP 5.94, HBA 7, HBD 2, PSA 128.17, QED 0.21
Compound (SMILES): C1=CC[C@H](c2cccnc2)NC1
InChIKey: SOPPBXUYQGUQHE-SNVBAGLBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of 3H-cytisine from Sprague-Dawley rat brain alpha4beta2 nAChR by liquid scintillation counting method
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 160.22, ALogP 1.67, HBA 2, HBD 1, PSA 24.92, QED 0.63
Compound (SMILES): Cl.O=C(NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1)c1ccccc1
InChIKey: CPLZGTDREMPQNS-NKGQWRHHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT expressed in CHO-K1 cells assessed as inhibition of [3H]-dopamine reuptake measured after 60 mins by Microscintillation counting analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 362.83, ALogP 3.19, HBA 3, HBD 2, PSA 50.36, QED 0.88
Compound (SMILES): CC[N+]1=C(/C=C/C2=C3Oc4cc(O)cc(OCCCCCCCC(=O)NO)c4C=C3CCC2)C(C)(C)c2ccccc21.[I-]
InChIKey: YFHUZJGEMYJTRN-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 expressed in baculovirus infected High5 insect cells using Boc-Lys(eacety1)-AMC as substrate incubated for 3 hrs measured after 30 mins by microplate reader based spectrophotometric analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 571.74, ALogP 7.48, HBA 5, HBD 3, PSA 91.03, QED 0.11
Compound (SMILES): C/C(=C\CC/C(C)=C/CC[C@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1)CC/C=C(\C)C(=O)O
InChIKey: CBMCFKYSTHHHCC-MOGUPZAVSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL cells assessed as reduction in LTB4, 5-H(P)ETE, 12-HETE and 15-HETE products formation using arachidonic acid as substrate preincubated for 10 mins followed by addition of substrate and measured after 10 mins by RP-HPLC method
Measurement: IC50 = 1702 nM (pChEMBL 5.769999980926514)
Descriptors: MW 454.65, ALogP 7.67, HBA 3, HBD 2, PSA 66.76, QED 0.28
Compound (SMILES): NC[C@H](NC(=O)c1ccc(-c2cc(F)c(Cl)c(F)c2)[nH]1)c1nc(CO)cs1
InChIKey: BMNRITNXOPKFLG-AWEZNQCLSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of human liver microsome CYP2C8 using paclitaxel as substrate incubated for 20 mins by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 412.85, ALogP 2.99, HBA 5, HBD 4, PSA 104.03, QED 0.47
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCc1ccc(Br)cc1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: JTUDYAHMLFFDKH-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human butyrylcholinesterase in plasma using butyrylthiocholineiodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured at 2 mins interval by Ellman's method
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 491.36, ALogP 5.43, HBA 4, HBD 0, PSA 40.8, QED 0.36
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2cc(OC)c3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CC(C)(C)CCC.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: AADJQCRYJYCVDO-KQQHTNMISA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Selectivity interaction (GPCR panel (PDSP screen)) EUB0000348aPTSA HRH1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 532.72, ALogP 5.54, HBA 6, HBD 1, PSA 88.54, QED 0.32
Compound (SMILES): O=C(NO)c1ccc(Nc2c3ccccc3nc3ccc(OCc4ccccc4)cc23)cc1
InChIKey: QJZZSSBITISGGT-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of recombinant human C-terminal His-tagged HDAC5 (656 to 1122 residues) expressed in baculovirus infected Sf9 insect cells using fluorogenic HDAC 2A substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 435.48, ALogP 5.83, HBA 5, HBD 3, PSA 83.48, QED 0.18
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)C(C)C)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O
InChIKey: BQUNCTGYPMNBCO-XENDSNIWSA-N
Target: Relaxin-3 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU9
Assay: Agonist activity at RXFP4 (unknown origin) stably expressed in CHO cells co-transfected with pCRE assessed as inhibition of forskolin-induced cAMP accumulation measured after 6 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 6.918 nM (pChEMBL 8.15999984741211)
Descriptors: MW 4653.44
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cn2c1-c1ccccn1
InChIKey: SPBIRWBQXBXNRK-NSHDSACASA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant full length N-terminal polyHis-tagged PI3K p110delta/p85alpha (unknown origin) expressed in baculovirus infected Sf9 cells using PIP2 as substrate in presence of ATP incubated for 20 mins by Alphascreen assay
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 374.38, ALogP 2.95, HBA 8, HBD 2, PSA 117.81, QED 0.56
Compound (SMILES): C[C@H](CO)n1cnnc1-c1cccc(NC(=O)Nc2cnc3ccccc3n2)n1
InChIKey: IFMATLGUCVIVBO-GFCCVEGCSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.41, ALogP 2.48, HBA 8, HBD 3, PSA 130.74, QED 0.48
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)c2n[nH]cc2NC(=O)c2c(Cl)cccc2Cl)cc1
InChIKey: ZBKTZKKFSWSOOE-UHFFFAOYSA-N
Target: Histone deacetylase 3/NCoR1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O75376
Assay: Inhibition of human recombinant HDAC3/NCOR1 complex preincubated for 10 mins followed by addition of substrate fluor De Lys SIRT1 deacetylase measured after 30 mins by fluorescent plate reader analysis
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 523.38, ALogP 4.73, HBA 5, HBD 5, PSA 142, QED 0.22
Compound (SMILES): CNC(=O)c1cnc(Nc2ccc3c(c2)C(C)(C)OC3=O)nc1N[C@H](CO)c1ccccc1
InChIKey: BRNMCVNQMQLRHM-LJQANCHMSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVH8
Assay: Inhibition of GLK (unknown origin)
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 447.5, ALogP 3.13, HBA 8, HBD 4, PSA 125.47, QED 0.41
Compound (SMILES): Fc1cccc(-c2cncc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCC(F)(F)C7)c6)cc45)nc23)c1
InChIKey: OOYHIBJSTHZNKS-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 525.54, ALogP 6.21, HBA 5, HBD 2, PSA 86.38, QED 0.28
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3cccc(N)n3)oc12
InChIKey: QYJWXXOTBDBREU-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human CYP1A2 using 7-ethoxyresorufin as substrate after 50 mins in presence of NADP+ by EROD assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 378.38, ALogP 3.62, HBA 7, HBD 1, PSA 96.81, QED 0.54
Compound (SMILES): Cc1c(NC(=O)CC(CCC(=O)O)c2ccccc2)cc(Cl)cc1O[C@H]1CCN(C(=O)C2CCCC2)[C@@H](C)C1
InChIKey: XEONFTCEOGIOSO-JIFYIFHXSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GAL4-fused RORgammat (unknown origin) transfected in HEK293T cells assessed as inhibition of RORgammat driven transcriptional activity by dual-luciferase reporter gene assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 555.12, ALogP 6.57, HBA 4, HBD 2, PSA 95.94, QED 0.35
Compound (SMILES): Fc1ccc(-c2nnc(N3CCN(c4ccccn4)CC3)o2)cc1
InChIKey: ZXRSUUCBQJQXFN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 325.35, ALogP 2.6, HBA 6, HBD 0, PSA 58.29, QED 0.74
Compound (SMILES): CC(C)C[C@H](NS(=O)(=O)c1cccc(Cl)c1)C(=O)N[C@H](C#N)Cc1ccccc1
InChIKey: JFWUSGJMIIPDCH-ICSRJNTNSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using Phe-Arg-pNA as substrate measured after 60 mins by spectrophotometric assay
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 433.96, ALogP 3.28, HBA 4, HBD 2, PSA 99.06, QED 0.63
Compound (SMILES): O=C(Cc1ccccc1)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6ccoc6)cncc5[nH]4)c3c2)c1
InChIKey: ISOMEZJZLSHPQV-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 511.55, ALogP 6, HBA 6, HBD 3, PSA 125.38, QED 0.25
Compound (SMILES): C[C@]1(c2ccc(F)cc2)CN(C(=O)NCc2ccc3c(c2)OCO3)C[C@H]1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: IVYCDZRSZPXSIU-BKMJKUGQSA-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 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 598.52, ALogP 6.13, HBA 4, HBD 2, PSA 71.03, QED 0.35
Compound (SMILES): Cc1cc(Cl)cc(N2C=Nc3cc(C)c(-c4cc(F)cc(C(N)=O)c4)cc3C2C(=O)N(C)C[C@@H]2CCCN2)c1
InChIKey: RBNJDDGRVHZDFZ-UHFKCPIBSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Agonist activity at SST5 (unknown origin)
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 548.06, ALogP 5.29, HBA 5, HBD 2, PSA 91.03, QED 0.44
Compound (SMILES): CCNc1ncc2c(n1)N(C)CCN(c1cccc(-c3nnc(C)o3)c1)C2=O
InChIKey: UUKNXPMVCQJCPY-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]-nisoxetine from human NET expressed in HEK293 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 379.42, ALogP 2.36, HBA 8, HBD 1, PSA 100.28, QED 0.74
Compound (SMILES): CCCCC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cc(F)cc(NCCN(C)C)c6)ccnc5[nH]4)c3n2)c1
InChIKey: ZXTXBZGRRKQJRB-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 592.68, ALogP 5.87, HBA 8, HBD 4, PSA 140.4, QED 0.15
Compound (SMILES): O=C(c1cc2c(s1)CCCC2)N1CCC[C@H](c2ccnc3ncnn23)C1
InChIKey: QYJIOEJITUVZBJ-AWEZNQCLSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of 6xHis-tagged rat recombinant PDE10A2 expressed in Sf9 cells in presence of [3H]-cAMP and cAMP incubated for 60 mins by scintillation counting method
Measurement: IC50 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 367.48, ALogP 3.08, HBA 6, HBD 0, PSA 63.39, QED 0.7
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1[nH]c(-c2ccc3nn(C)cc3c2)nc1C#N
InChIKey: CSAXKBIVUGNWAI-NOZRDPDXSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 529.69, ALogP 4.65, HBA 7, HBD 2, PSA 119.7, QED 0.35
Compound (SMILES): Nc1nc(-c2ccc(NC(=O)CCNC(=O)c3ccc(S(N)(=O)=O)cc3)cc2)cn2c(=O)n(-c3ccccc3)nc12
InChIKey: FHXDIWZSFIJLNH-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-HEMADO from human A3 receptor stably expressed in CHO cell membranes by radioligand competitive binding assay
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 572.61, ALogP 1.54, HBA 10, HBD 4, PSA 196.57, QED 0.21
Compound (SMILES): COc1cc(C(=O)N/N=C/c2ccccc2OC(=O)N(C)C)ccc1O
InChIKey: FTDJFOKFNKIETA-YBFXNURJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition and measured after 4 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 357.37, ALogP 2.23, HBA 6, HBD 2, PSA 100.46, QED 0.63
Compound (SMILES): Cc1nnc(C(C)C)n1[C@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccc(NC(=O)COCC(=O)NCCCCCCCCCNC(=O)COCC(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)cc1
InChIKey: LRWWYYRQZRJLHU-KMUKYJBTSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 receptor in human MOLT4 cells transfected with Gqi5 assessed as inhibition of RANTES-induced calcium mobilization incubated for 15 mins prior to RANTES addition and measured for 120 secs by Fluo-4AM dye based fluorescence analysis
Measurement: IC50 = 543 nM (pChEMBL 6.260000228881836)
Descriptors: MW 1225.53
Compound (SMILES): CCOCC(Nc1nnc(-c2ccc(OC)cc2)o1)[C@H]1CC[C@@H](c2ccnc3ccc(C(F)(F)F)cc32)CC1
InChIKey: PSCPZDYDBPJXBM-ULZZTYQWSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma/LPS induced human whole blood assessed as tryptophan/kynurenine level measured after 18 hrs by RapidFire mass spectrometry
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 540.59, ALogP 7.1, HBA 7, HBD 1, PSA 82.3, QED 0.24
Compound (SMILES): CCNc1ncc2c(n1)N(C)CCN(c1cccc(OC(CCN(C)C)c3ccccc3)c1)C2=O
InChIKey: YMFQGYSHWSFIGC-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in HEK293 cells assessed as reduction in ASP+ uptake incubated for 20 mins before ASP+ addition and measured after 90 mins by scintillation counting method
Measurement: IC50 = 1862 nM (pChEMBL 5.730000019073486)
Descriptors: MW 474.61, ALogP 4.08, HBA 7, HBD 1, PSA 73.83, QED 0.5
Compound (SMILES): O=C(NCCC1CCN(Cc2ccccc2)CC1)c1coc2ccc(Br)cc2c1=O
InChIKey: YQIZRHGSFXSOAV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using p-tyramine as substrate preincubated with enzyme for 15 mins followed incubation with substrate for 20 mins by Amplex red reagent based fluorescence based analysis
Measurement: IC50 = 26130 nM (pChEMBL 4.579999923706055)
Descriptors: MW 469.38, ALogP 4.59, HBA 4, HBD 1, PSA 62.55, QED 0.57
Compound (SMILES): Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(N6CCCCC6)ccnc5[nH]4)c3c2)c1
InChIKey: OYGJHVHCFDSDHV-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 409.5, ALogP 4.74, HBA 5, HBD 3, PSA 99.51, QED 0.4
Compound (SMILES): C[C@H]1CN(CC[C@H]2CC[C@H](N3C(=O)[C@H]4CCCC[C@H]4C3=O)CC2)CCc2ccc(Cl)cc21
InChIKey: DGWVDYZYSAQNNO-IZVJSRMBSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone from recombinant human D2L receptor expressed in CHO cells
Measurement: Ki = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 457.06, ALogP 5.43, HBA 3, HBD 0, PSA 40.62, QED 0.57
Compound (SMILES): COc1cc(F)c([C@@H]2CNC(=O)[C@H]2NC(=O)Nc2ccc(F)c(F)c2)c(F)c1
InChIKey: UHZNFPNDZKAXNZ-QFYYESIMSA-N
Target: Formyl peptide receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: O88536
Assay: Agonist activity at mouse FPR2 expressed in HEK 293 cells co-expressing Galpha15 measured every 1.5 sec for 80 sec by Fluo-4 NW staining based scanning fluorometric method
Measurement: EC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 397.33, ALogP 2.66, HBA 3, HBD 3, PSA 79.46, QED 0.69
Compound (SMILES): COC(C)C(=O)NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1.Cl
InChIKey: SNYNZFHYYCINCD-WJIDIBMQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT expressed in CHO-K1 cells assessed as inhibition of [3H]-dopamine reuptake measured after 60 mins by Microscintillation counting analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 344.81, ALogP 1.91, HBA 4, HBD 2, PSA 59.59, QED 0.86
Compound (SMILES): CCCCCC/C=C1\C=C(C(F)(F)F)c2cc3c(cc21)OCO3
InChIKey: ITCGUJMFPBLPLY-KPKJPENVSA-N
Target: Thioredoxin domain-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBS9
Assay: Inhibition of TXNDC5 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 324.34, ALogP 5.73, HBA 2, HBD 0, PSA 18.46, QED 0.64
Compound (SMILES): O=C(CN1CCCc2ccccc21)N1CCCCC1
InChIKey: VKRDIKBVKXTNDO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from muscarinic M2 receptor (unknown origin) expressed in CHO-K1 cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 258.36, ALogP 2.45, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): CCN(C)C(=O)Oc1ccc(-c2cc(=O)c3c(O)cc(OC(=O)N(C)CC)cc3o2)cc1
InChIKey: HVXLNJOMSHCFDF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes AChE using acetylthiocholine iodide as substrate measured after 15 mins by Ellman's method
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 440.45, ALogP 4.07, HBA 7, HBD 1, PSA 109.52, QED 0.64
Compound (SMILES): CC(C)C(NC1=NS(=O)(=O)c2ccccc21)C(=O)NC[C@@H](NC(=O)CC1(NC(=O)[C@H](CC(C)(C)C)n2cc(CC3CCCCC3)nn2)CCCCC1)C(=O)NC(CCCCNC(=O)CCCC[C@@H]1SCC2NC(=O)NC21)C(N)=O
InChIKey: HPNRQAFBKPLAFQ-DVDPHLMMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Binding affinity to N-terminal GST-tagged recombinant human PTP1B (1 to 321 residues) expressed in Escherichia coli assessed as dissociation constant and measured for 120 sec by biolayer interferometry
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 1136.5
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)CN(CCCCCCCCNc3c4c(nc5ccccc35)CCCC4)C(=O)CCCC[C@@H]3CCSS3)c2c1
InChIKey: MXODBKYHGKYPJW-MGBGTMOVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE in human erythrocyte hemo-lyzates pre-incubated for 5 mins before addition of acetylthiocholine iodide substrate by Ellman's method
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 744.08, ALogP 9.26, HBA 7, HBD 3, PSA 99.35, QED 0.06
Compound (SMILES): COc1ccc2nc3c(c(NCCCCCCCCN(CC(=O)NCCc4c[nH]c5ccc(OC)cc45)C(=O)/C=C/c4ccc(O)c(OC)c4)c2c1)CCCC3
InChIKey: HPDZXQZAOYMUDC-RCCKNPSSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE in human erythrocyte hemo-lyzates pre-incubated for 5 mins before addition of acetylthiocholine iodide substrate by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 761.96, ALogP 7.98, HBA 8, HBD 4, PSA 138.04, QED 0.05
Compound (SMILES): CC(C)NC(=O)c1n[nH]c2ccc(-c3cncc(NC4CCNCC4)n3)cc12
InChIKey: KXAQGXXEXJQJID-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 379.47, ALogP 2.32, HBA 6, HBD 4, PSA 107.62, QED 0.54
Compound (SMILES): C[C@@H](c1cc(OCC(F)F)ccn1)n1cnc2c(N)nc(Cl)nc21
InChIKey: MMMUNMQNRGXDNZ-ZETCQYMHSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2A (518-919 residues) (unknown origin) expressed in Escherichia coli BL21 using [3H]-cAMP substrate incubated for 15 mins by liquid scintillation counting method
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 354.75, ALogP 2.71, HBA 7, HBD 1, PSA 91.74, QED 0.71
Compound (SMILES): Nc1nc(-c2ccccn2)nn1C(=O)c1ccccc1[N+](=O)[O-]
InChIKey: FVLOLXLQZQVQOB-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human coagulation factor XIIA using Boc-Gln-Gly-Arg-AMC as fluorogenic substrate measured at 1 min interval for 1 hr by fluorometric assay
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 310.27, ALogP 1.52, HBA 8, HBD 1, PSA 129.83, QED 0.57
Compound (SMILES): O=C(/C=C/c1cccc(C(F)(F)F)c1)Nc1ccc2oc(=O)ccc2c1
InChIKey: XSYJOQHFALEUSV-XBXARRHUSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 assessed as inhibition constant preincubated with enzyme for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 359.3, ALogP 4.46, HBA 3, HBD 1, PSA 59.31, QED 0.55
Compound (SMILES): CC[C@H](NC(=O)Cn1nc2cccnn2c1=O)c1ccc(Cl)c(F)c1
InChIKey: YGSAUELSXAPTDN-ZDUSSCGKSA-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 induction of beta-arrestin 2 recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 >= 100 nM (pChEMBL 7)
Descriptors: MW 363.78, ALogP 1.95, HBA 6, HBD 1, PSA 81.29, QED 0.75
Compound (SMILES): Cc1cc([C@H](C)NC(=O)Cn2nc3ccccn3c2=O)ccc1Cl
InChIKey: XLRCIDXRRJDJRQ-LBPRGKRZSA-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 induction of beta-arrestin 2 recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 344.8, ALogP 2.34, HBA 5, HBD 1, PSA 68.4, QED 0.79
Compound (SMILES): CN1C(=O)[C@H](F)C[C@H]1C(=O)N1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: PDJZLHFYLDTXLV-OOICKAIWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: General RORgamma 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). 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 rt 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. The IC50 value is defined as the concentration of test compound needed to reduce [3H] 25-hydroxycholesterol specific binding by 50% and is calculated using the four parameter logistic equation to fit the normalized data.
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 642.54, ALogP 4.9, HBA 4, HBD 0, PSA 74.76, QED 0.35
Compound (SMILES): NS(=O)(=O)c1ccc(-n2c(SCC(=O)Nc3ccccc3)nc3ccc(I)cc3c2=O)cc1
InChIKey: XEXPQNNBUUWDDJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 292.1 nM (pChEMBL 6.53000020980835)
Descriptors: MW 592.44, ALogP 3.37, HBA 7, HBD 2, PSA 124.15, QED 0.2
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1[nH]c(C)c2c1CCCCC2=O
InChIKey: DDHSJBNVVYBOFE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Binding affinity to human partial length BRD9 (R130 to V259 residues) by bromoKdELECT Discover assay
Measurement: Kd = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 461.54, ALogP 2.51, HBA 6, HBD 2, PSA 117.8, QED 0.66
Compound (SMILES): CC(C)Oc1ccc(NC(=O)c2n[nH]c3ccc(-c4cncc(CN5CCCCC5)c4)cc23)cn1
InChIKey: QWXGMMPJHDIFKI-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 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 470.58, ALogP 5.05, HBA 6, HBD 2, PSA 96.03, QED 0.39
Compound (SMILES): CC(C)N1CCC(Oc2cc(C(=O)Nc3cc4cc(-c5cnn6c5CCNC6)ccc4cn3)ccn2)CC1
InChIKey: LGVCVMQMWOAEJC-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 511.63, ALogP 4.1, HBA 8, HBD 2, PSA 97.2, QED 0.4
Compound (SMILES): CC(C)C[C@@H](NS(=O)(=O)c1cccc(-c2ccccc2)c1)C(=O)NC1(C#N)CC1
InChIKey: TXNDJCXNKMIHRP-HXUWFJFHSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using Phe-Arg-pNA as substrate measured after 60 mins by spectrophotometric assay
Measurement: Ki = 844 nM (pChEMBL 6.070000171661377)
Descriptors: MW 411.53, ALogP 3.22, HBA 4, HBD 2, PSA 99.06, QED 0.7
Compound (SMILES): C[C@@H](OCc1ccccc1)[C@@H](C#N)NC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: UTUPIYLIWLYEQC-YYSPBGNDSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 552.07, ALogP 5.96, HBA 4, HBD 2, PSA 91.22, QED 0.24
Compound (SMILES): CCNC(=O)N1CCc2cc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)c(OC)cc2C1
InChIKey: BKHPDBWZFWUODJ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibitory Activity Against Anaplastic Lymphoma Kinase (ALK): A proliferation inhibitory activity against the ALK of the compound represented by Chemical Formula 1 according to the present invention at an enzyme level, the following experiment was performed.In order to measure the inhibitory activity against the ALK, the compounds (2 μl) prepared in Examples 1 to 106 were added to Greiner 96 well round bottom plates, respectively, and the ALK enzyme (1 μl) and biotin-adhered peptide substrate (2 μl) were mixed for 15 minutes, and then, the plates were cultured. An ATP solution (5 μl) was added thereto, and then, a kinase reaction was performed at room temperature for 30 minutes. Streptavidin-adhered XL 665 (5 μl) and europium (Eu3+)-adhered anti-phosphotyrosine antibody (5 μl) dissolved in ethylenediaminetetraacetic acid solution was added to the reaction solution to stop the reaction, and cultured for 1 hour, and analyzed by using homogeneous time-resolved fluorescence (HTRF, Cisbio) The compounds were read in a wavelength range of 615/665 nm using a Wallac Envision 2103 instrument. The IC50 of each of the test compounds subjected to the above experiment was implemented using prism (version 5.01, GraphPad) software.Accordingly, IC50 of each of the compounds that reduce an ALK enzyme activity and a cell activity of L1196M (a non-small cell lung cancer cell including an ALK enzyme) to 50% was calculated, and as a result, it was found that all of the compounds prepared in Examples 1 to 106 according to the present invention had IC50 values of 0.01 μM or less.
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 559.09, ALogP 4.9, HBA 8, HBD 3, PSA 125.55, QED 0.36
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cnc(N)s2)nc2c1C[C@@H]1COCCN21
InChIKey: DZIVLAHVAHIFES-GHMZBOCLSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to recombinant N-terminal GST-fused mTOR (1360 to 2549 residues) (unknown origin) by TR-FRET assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 374.47, ALogP 1.17, HBA 9, HBD 1, PSA 89.63, QED 0.84
Compound (SMILES): C[C@@H](Nc1ccn2ncc(NC(=O)N3CCCC(CO)C3)c2n1)c1cc(F)ccc1F
InChIKey: LTWSDRXXRPCLNY-KWCCSABGSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of Trk-A (unknown origin)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 430.46, ALogP 3.42, HBA 6, HBD 3, PSA 94.79, QED 0.58
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)CN(Cc2ccccc2)C1=O
InChIKey: NYCVECHDUDQVRT-NETOACFBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse MC4R assessed as antagonist potency by alphascreen cAMP assay
Measurement: Kd > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 977.14, ALogP -0.92, HBA 10, HBD 9, PSA 311.42, QED 0.06
Compound (SMILES): CCC1(N)CN(c2cncc(-c3ccc4[nH]nc(C)c4c3)n2)C1
InChIKey: XPGYPCLKHIMYPQ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 308.39, ALogP 2.26, HBA 5, HBD 2, PSA 83.72, QED 0.78
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1NC(=O)c1[nH]c(C)c2c1CCCCC2=O
InChIKey: AFNYOROEWXANDC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Binding affinity to human partial length BRD9 (R130 to V259 residues) by bromoKdELECT Discover assay
Measurement: Kd = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 474.58, ALogP 2.43, HBA 6, HBD 2, PSA 111.81, QED 0.64
Compound (SMILES): C[C@H](NC(=O)Cn1nc2ccccn2c1=O)c1ccc(C(F)(F)F)cc1
InChIKey: IULRPZWWLAZNKF-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 induction of beta-arrestin 2 recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 364.33, ALogP 2.39, HBA 5, HBD 1, PSA 68.4, QED 0.77
Compound (SMILES): C[C@H](NC(=O)Cn1nc2ccccn2c1=O)c1ccc(F)cc1
InChIKey: SPKIBTHWMHFALZ-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 induction of beta-arrestin 2 recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 >= 100 nM (pChEMBL 7)
Descriptors: MW 314.32, ALogP 1.51, HBA 5, HBD 1, PSA 68.4, QED 0.79
Compound (SMILES): Cl.NC[C@@H]1C[C@H]1c1c(OCCF)ccc2occc12
InChIKey: JMBNFFBZCFTGQK-QLSWKGBWSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5-HT2B receptor expressed in human Flp-In-293 cells assessed as induction of calcium flux incubated for 1 hr by Fluo-4 direct dye based FLIPR assay
Measurement: EC50 = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 249.28, ALogP 2.84, HBA 3, HBD 1, PSA 48.39, QED 0.89
Compound (SMILES): O=S(=O)(N[C@H]1CCN(CCCc2noc3ccccc23)C1)c1cc2ccc(F)cc2s1
InChIKey: XZFPTXVCUYVBAT-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from recombinant human 5HT7 receptor expressed in CHOK1 cell membranes measured after 120 mins by microbeta counting method
Measurement: Ki = 93.33 nM (pChEMBL 7.03000020980835)
Descriptors: MW 459.57, ALogP 4.17, HBA 6, HBD 1, PSA 75.44, QED 0.45
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(S)O[C@H]3[C@@H](O)[C@H](n4cnc5c(O)ncnc54)O[C@@H]3COP(=O)(S)O[C@H]2[C@H]1O
InChIKey: OFDZKVGFWMKZAM-ZILBRCNQSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of STING in human THP-1-Dual cells assessed as induction of type I IFNs by measuring stimulation of NF-kappaB pathway incubated for 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 691.54, ALogP 0.36, HBA 20, HBD 6, PSA 263.43, QED 0.12
Compound (SMILES): Cc1cc(Nc2nc(Nc3ccccc3S(=O)(=O)C(C)C)c3cc[nH]c3n2)c(OC(C)C)cc1C1CCN(C)CC1
InChIKey: SAHMNRNXZPYQHB-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 576.77, ALogP 6.53, HBA 8, HBD 3, PSA 112.24, QED 0.21
Compound (SMILES): CC(C)CC(=O)Nc1cncc(-c2cnc3[nH]nc(-c4cc5c(-c6ccncc6)cccc5[nH]4)c3c2)c1
InChIKey: HUEFCZQBCLCHHX-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 9914 nM (pChEMBL 5)
Descriptors: MW 487.57, ALogP 6.21, HBA 5, HBD 3, PSA 112.24, QED 0.26
Compound (SMILES): COc1ccc(CCNS(=O)(=O)c2cc3c(cc2C)OCO3)cc1OC
InChIKey: FVXKJSPNIMXFFQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q08493
Assay: Inhibition of human recombinant PDE4C using FAM-cAMP as substrate measured after 1 hr by IMAP TR-FRET assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 379.43, ALogP 2.26, HBA 6, HBD 1, PSA 83.09, QED 0.79
Compound (SMILES): C[C@]1(c2ccc(F)cc2)CN(C(=O)C2CCN(C(=O)C(N)=O)CC2)C[C@H]1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: CHCJZXNIBIVOCD-SQJMNOBHSA-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 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 603.54, ALogP 3.75, HBA 4, HBD 2, PSA 103.94, QED 0.41
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2n1-c1cccc(F)c1
InChIKey: KHJSOUVMRXCDCS-NSHDSACASA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant full length N-terminal polyHis-tagged PI3K p110delta/p85alpha (unknown origin) expressed in baculovirus infected Sf9 cells using PIP2 as substrate in presence of ATP incubated for 20 mins by Alphascreen assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 391.39, ALogP 3.72, HBA 7, HBD 2, PSA 105.44, QED 0.55
Compound (SMILES): CSc1ccc(Cc2nc(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)cs2)cc1
InChIKey: ZMQPTBIGGCCUBB-ZDUSSCGKSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of PREP (unknown origin) using AMC substrate by fluorometric assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 436.51, ALogP 2.95, HBA 6, HBD 1, PSA 86.09, QED 0.7
Compound (SMILES): C=CC(=O)Nc1ncnc2c1c(-c1ccccc1)nn2C(C)(C)C
InChIKey: MAVSQZRQGSMPPT-UHFFFAOYSA-N
Target: 26S proteasome regulatory subunit 6B (SINGLE PROTEIN), Homo sapiens
UniProt: P43686
Assay: Inhibition of human 19s Rpt3 ATPase activity measured after 60 mins by biomol green reagent based assay
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 321.38, ALogP 3.37, HBA 5, HBD 1, PSA 72.7, QED 0.75
Compound (SMILES): NS(=O)(=O)c1cccc(-c2nnc(-c3ccccc3)o2)c1
InChIKey: VHMMWTUEPSERRB-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 by stopped flow CO2 hydrase assay
Measurement: Ki = 108.2 nM (pChEMBL 6.96999979019165)
Descriptors: MW 301.33, ALogP 2.05, HBA 5, HBD 1, PSA 99.08, QED 0.8
Compound (SMILES): CN(C)C(=O)Cn1c(=O)n(C)c2ncc(-c3ccc(C(F)(F)F)s3)cc21
InChIKey: LZDMVQGCGHJVOI-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Standard cell-based calcium flux assay: NMDA receptors are ion channels that are highly permeable to Ca2+ ions, rendering it possible to monitor NMDA receptor function using cell-based calcium flux assay. In this assay, co-agonists glutamate and glycine are added to cells heterologously expressing human GluN1/GluN2B NMDA receptors to initiate cellular Ca2+ influx. The time course of the changes in intracellular calcium is measured using a fluorescent dye and a FLIPR (Fluorometric Imaging Plate Reader) device.Twenty four hours before measurements, the expression of the NMDA receptors in the stable cell line is induced with Tet-On inducible system in the presence of a non-selective NMDA receptor blocker. On the day of the experiment, cell culture media is carefully washed and the cells are loaded with Calcium 5 Dye Kit (Molecular Devices) in dye loading buffer containing 137 mM NaCl, 4 mM KCl, 2 mM CaCl2, 0.5 mM MgCl2 (standard assay) or 1.5 mM MgCl2 (HTS assay), 10 mM HEPES and 5 mM D-glucose; pH 7.4. After 1 h incubation at the room temperature, the dye is washed away with the assay buffer (137 mM NaCl (standard assay) or 150 mM (HTS assay), 4 mM KCl (standard assay) or 3 mM (HTS assay), 2 mM CaCl2, 0.01 mM EDTA, 10 mM HEPES and 5 mM D-glucose; pH 7.4) In the FLIPR TETRA reader, various concentrations of the test compounds are added to the cells for 5 min while fluorescence is monitored to detect potential agonist activity. Next, co-agonists, glutamate and glycine are added for another 5 minutes. The concentration of glutamate corresponding to EC40 (standard assay) is used to maximize the assay's signal window and ability to detect NMDA receptor antagonists and negative allosteric modulators. A saturating concentration (10 μM) of glycine is also present in the assay. A non-selective NMDA receptor antagonist, (+)MK-801 is used as a positive control for antagonist activity. The fluorescent signal in the presence of test compounds is quantified and normalized to the signal defined by the appropriate control wells.
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 384.38, ALogP 2.57, HBA 6, HBD 0, PSA 60.13, QED 0.7
Compound (SMILES): Cn1cc(Nc2cc(-c3cccc(NC(=O)CNC(=O)CC#N)c3)ncn2)cn1
InChIKey: TZWDIXOVJWDFDR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human GST-tagged JAK1 cytoplasmic domain (866 to 1154 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 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 390.41, ALogP 1.59, HBA 8, HBD 3, PSA 137.62, QED 0.56
Compound (SMILES): CC(C)Nc1cncc(-c2cnc3[nH]nc(-c4cc5c(N6CCCCC6)nccc5[nH]4)c3c2)c1
InChIKey: VYYFBEQYSRAGGH-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 1277 nM (pChEMBL 5.889999866485596)
Descriptors: MW 452.57, ALogP 5.37, HBA 6, HBD 3, PSA 98.41, QED 0.33
Compound (SMILES): CC(C)CN(C[C@H](O)[C@@H](N)c1ccccc1)S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: YZSHYKDKXBISOU-OALUTQOASA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D (1 to 412 residues) expressed in baculovirus infected insect cells using R-C(PT14)-KPILFFRLGWR-OH as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 431.39, ALogP 3.7, HBA 4, HBD 2, PSA 83.63, QED 0.67
Compound (SMILES): COCCC(=O)NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1.Cl
InChIKey: WKAYSVROGDFFJK-MIRNQTQTSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT expressed in CHO-K1 cells assessed as inhibition of [3H]-dopamine reuptake measured after 60 mins by Microscintillation counting analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 344.81, ALogP 1.91, HBA 4, HBD 2, PSA 59.59, QED 0.83
Compound (SMILES): Cc1ccc(-n2c(C3CCCCC3)nc3c(c(=O)c4ccccc4n3C)c2=O)cc1
InChIKey: AYWKCNXUVSVHMI-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Positive allosteric modulator activity at human dopamine D1 receptor expressed in HEK293 cells assessed as potentiation of dopamine-induced cAMP accumulation by measuring dopamine EC50 at 50 uM measured after 30 mins by HitHunter assay (Rvb = 214 nM)
Measurement: EC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 399.49, ALogP 4.59, HBA 5, HBD 0, PSA 56.89, QED 0.46
Compound (SMILES): COc1cc(N2CCC(OCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)c3ccc(-c4scnc4C)cc3)C(C)(C)C)CC2)ccc1NC(=O)c1cccc(-c2ccn[nH]2)n1
InChIKey: MHRNVFQJUUXQIG-VIFUUBRESA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Displacement of 5-FAM-labelled DEALA-HypYIPMDDDFQLRSF peptide from VHL (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 1071 nM (pChEMBL 5.96999979019165)
Descriptors: MW 878.07, ALogP 5.52, HBA 12, HBD 5, PSA 204, QED 0.09