lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1O[C@@H]1CCOC1
InChIKey: WRUDTZAASVCWAT-QDLOVBKTSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by mobility shift assay
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 485.95, ALogP 4.39, HBA 7, HBD 2, PSA 88.61, QED 0.46
Compound (SMILES): C=CC(=O)NCc1ccc(C(C)C(=O)Nc2cc(C3CC3)[nH]n2)cc1
InChIKey: TWXVAVWRCUJVMO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin) assessed as reduction in ATP-dependent phosphorylation of ULight-myelin basic protein substrate peptide incubated for 60 mins by LANCE TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.41, ALogP 2.83, HBA 3, HBD 3, PSA 86.88, QED 0.68
Compound (SMILES): c1cc(-c2ccnc3[nH]c(-c4n[nH]c5ccc(-c6cncc(OCCN7CCCC7)c6)nc45)cc23)ccn1
InChIKey: UETZXNLAFJMSGX-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 502.58, ALogP 5.1, HBA 7, HBD 2, PSA 108.5, QED 0.31
Compound (SMILES): COc1ccc2cnnc(CCNC(C)=O)c2c1
InChIKey: LEVHDUNLNSSKET-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Agonist activity at human MT1 expressed in CHO cell membrane incubated for 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 245.28, ALogP 1.32, HBA 4, HBD 1, PSA 64.11, QED 0.88
Compound (SMILES): CCCCC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cc(F)cc(NCCN(C)C)c6)cncc5[nH]4)c3n2)c1
InChIKey: KDKSOZDVEGSDHP-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 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 592.68, ALogP 5.87, HBA 8, HBD 4, PSA 140.4, QED 0.15
Compound (SMILES): C[C@H](c1cc(F)ccc1F)N(C)c1ccn2ncc(NC(=O)N(C)CCN(C)C)c2n1
InChIKey: XOMSZJJKZWBVAH-CQSZACIVSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of Trk-A (unknown origin)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 431.49, ALogP 3.23, HBA 6, HBD 1, PSA 69.01, QED 0.62
Compound (SMILES): Cc1cn(-c2ccnc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(=O)C(C)(C)C)c6)nc45)nc23)cn1
InChIKey: BXCACNFRSMHJOQ-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 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 492.55, ALogP 4.44, HBA 8, HBD 3, PSA 142.95, QED 0.33
Compound (SMILES): C=CS(=O)(=O)N[C@H]1COC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c(=O)n(C)c2n1
InChIKey: IZXXKUVQQOCKPB-KGLIPLIRSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of recombinant human wild type N-His tagged FGFR4 (460-802) using Y10-Sox as substrate in presence of 250 uM ATP by Omnia kinase method
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 556.43, ALogP 2.56, HBA 10, HBD 2, PSA 133.67, QED 0.43
Compound (SMILES): CC(C)Oc1ccc2occc2c1[C@H]1C[C@@H]1CN.Cl
InChIKey: HAIVDRAVZBKQDP-IYJPBCIQSA-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 = 173.78 nM (pChEMBL 6.760000228881836)
Descriptors: MW 245.32, ALogP 3.28, HBA 3, HBD 1, PSA 48.39, QED 0.9
Compound (SMILES): CC(C)n1cnnc1-c1cccc(NC(=O)Nc2ncc3[nH]cnc3n2)n1
InChIKey: UBSRPCYTKJDJKN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 (unknown origin)
Measurement: IC50 = 1207 nM (pChEMBL 5.920000076293945)
Descriptors: MW 364.37, ALogP 2.23, HBA 8, HBD 3, PSA 139.19, QED 0.5
Compound (SMILES): CC1OC2(CCN(CCc3ccccc3)CC2)CN(C(C)C)C1=O
InChIKey: UXMYQZAEDKKWCL-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHOK1 cells assessed as stimulation of cAMP accumulation incubated for 45 mins by HTRF assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 330.47, ALogP 2.72, HBA 3, HBD 0, PSA 32.78, QED 0.85
Compound (SMILES): Cc1ccc(S(=O)(=O)Cc2nc(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)cs2)cc1
InChIKey: IBTPVUMVMUNDFX-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 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 468.51, ALogP 1.92, HBA 7, HBD 1, PSA 120.23, QED 0.69
Compound (SMILES): CN1CCN(c2ccc3ccn(S(=O)(=O)c4ccccc4)c3c2)CC1
InChIKey: ZZRPBEZGINGVMX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-Raclopride from dopamine D2 receptor (unknown origin) incubated for 1 hr by microbeta counting method
Measurement: Ki = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 355.46, ALogP 2.63, HBA 5, HBD 0, PSA 45.55, QED 0.72
Compound (SMILES): Cl.N[C@]1(C(=O)O)[C@@H]2[C@@H](C(=O)O)[C@@H]2[C@H](O)[C@H]1CSc1ccccc1
InChIKey: LNXVTBIUHMGHCE-NHDMYCFKSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Displacement of [3H]-LY459477 from recombinant human mGlu2 receptor expressed in hamster AV12 cell membranes co-expressing rat EAAT1 incubated for 90 mins by top count scintillation method
Measurement: Ki = 21.4 nM (pChEMBL 7.670000076293945)
Descriptors: MW 323.37, ALogP 0.5, HBA 5, HBD 4, PSA 120.85, QED 0.58
Compound (SMILES): CN(C)Cc1cncc(-c2cc3c(-c4cc5c(-c6ccncc6)cncc5[nH]4)n[nH]c3cn2)c1
InChIKey: PQTNGOVQJDEXAZ-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 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 446.52, ALogP 4.69, HBA 6, HBD 2, PSA 99.27, QED 0.4
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCc1cccc([N+](=O)[O-])c1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: QVNIZAVCTVDJJA-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 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 457.46, ALogP 4.57, HBA 6, HBD 0, PSA 83.94, QED 0.25
Compound (SMILES): CNC(=O)c1sc(-c2ccnc(NC(=O)CNCCNc3c4c(nc5ccccc35)CCCC4)c2)nc1OCC(C)(C)C
InChIKey: FNOUTFPQMJNBDX-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human N-terminal His6-tagged GSK-3beta H350L mutant expressed in baculovirus infected Sf21 cells using GSM as substrate incubated for 30 mins in presence of ATP by kinase-glo luminescence assay
Measurement: IC50 = 165.3 nM (pChEMBL 6.78000020980835)
Descriptors: MW 601.78, ALogP 5.06, HBA 9, HBD 4, PSA 130.16, QED 0.18
Compound (SMILES): CO[C@@H]1[C@@H](n2cc(-c3ccc(Br)c(F)c3F)nn2)[C@@H](O)[C@@H](CO)O[C@H]1C(=O)N(C)c1ccc2ncsc2c1
InChIKey: VAHFPFWYMCULAM-HWLDZIHSSA-N
Target: Galectin-3 (SINGLE PROTEIN), Mus musculus
UniProt: P16110
Assay: Inhibition of mouse Galectin-3
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 610.44, ALogP 2.94, HBA 10, HBD 2, PSA 122.83, QED 0.32
Compound (SMILES): NC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCC1CCN(Cc2ccccc2F)CC1
InChIKey: GTDYZHRXBKZMOG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholineiodide as substrate incubated for 10 mins by Ellman's method
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 523.63, ALogP 4.47, HBA 7, HBD 2, PSA 110.44, QED 0.41
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)NCCCCCC(=O)NO)cccc12
InChIKey: IAFMTZMOWYBUMQ-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of human HDAC5 using Fluor deLys substrate by fluorescence method
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 379.48, ALogP 2.25, HBA 5, HBD 3, PSA 98.74, QED 0.35
Compound (SMILES): COc1ccccc1C(=O)NCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccc3ccccc3c2)[nH]1
InChIKey: BKZIGSQILBNKNJ-DEOSSOPVSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant full length FLAG-tagged HDAC3 expressed in HEK293F cells in using BML-KI104 as substrate in presence of SAHA as inhibitor preincubated for 3 hrs followed by addition of substrate measured after 30 mins by fluorescence based assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 539.66, ALogP 5.77, HBA 6, HBD 3, PSA 109, QED 0.18
Compound (SMILES): CCOC(=O)[C@@H](Cc1cc2ccccc2[nH]1)Nc1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: ABTMQITXLXSPOI-GOSISDBHSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-NECA from human A2A receptor expressed in CHO cell membrane by radioligand binding assay
Measurement: Ki = 889 nM (pChEMBL 6.050000190734863)
Descriptors: MW 470.49, ALogP 3.34, HBA 10, HBD 2, PSA 128.16, QED 0.34
Compound (SMILES): CN(C)c1ccc(CC(=O)N[C@@H]2CNC[C@H]2c2ccc(C(C)(F)F)cc2)cc1
InChIKey: WQTOGFREMHSJJS-VQTJNVASSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 expressed in baculovirus infected insect cells using dextromethorphan as substrate incubated for 30 mins in presence of NADPH-regenerating system by fluorescence based assay
Measurement: IC50 = 40600 nM (pChEMBL 4.389999866485596)
Descriptors: MW 387.47, ALogP 3.28, HBA 3, HBD 2, PSA 44.37, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3cccc(C#CC4CC4C4CC4)c3)nn(-c3nc(C(=O)O)cs3)c2CCC2CC2)cc1F
InChIKey: UGMVSDXONCXIPY-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 = 515 nM (pChEMBL 6.289999961853027)
Descriptors: MW 630.77, ALogP 5.81, HBA 7, HBD 2, PSA 128.17, QED 0.21
Compound (SMILES): COc1cc(C#Cc2sc(NC(=O)NCCOCC3CC3)nc2C)cnc1OC
InChIKey: NXINHUNNPLATCI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 416.5, ALogP 2.81, HBA 7, HBD 2, PSA 94.6, QED 0.51
Compound (SMILES): CCCCCCCCCCCOc1ccccc1CCC(=O)O[C@@H]1COCC[C@H]1OP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: FTEXYKVSENDFKC-SKBVVQJISA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse P2Y10 expressed in HEK293 cells co-transfected with AP-TGFalpha/Galphaq/i1 assessed as induction of ectodomain shedding of membrane bound AP-TGFalpha after 1 hr by p-NPP substrate based microplate reader analysis
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 587.65, ALogP 4.78, HBA 9, HBD 3, PSA 163.84, QED 0.1
Compound (SMILES): CSc1ccc(-c2cnc3c4ccccc4nn3c2)cc1
InChIKey: PLFOTWGPADOSGG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Competitive inhibition of recombinant human MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect cells using varying level of p-tyramine as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 24.74 nM (pChEMBL 7.610000133514404)
Descriptors: MW 291.38, ALogP 4.27, HBA 4, HBD 0, PSA 30.19, QED 0.52
Compound (SMILES): COc1ccc(-n2nnc3cnc(N[C@H]4CC[C@H](N)CC4)nc32)cc1
InChIKey: OYCSZJFCBXZCDD-HAQNSBGRSA-N
Target: Mitogen-activated protein kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16659
Assay: Binding affinity to recombinant wild-type ERK3 (9 to 327 residues) (unknown origin) expressed in Sf21 insect cells by microscale thermophoresis assay
Measurement: Kd = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 339.4, ALogP 1.9, HBA 8, HBD 2, PSA 103.77, QED 0.75
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1NC1CC2CCC(C1)N2Cc1cccc(Cl)c1
InChIKey: MTNWPZRNYJWEOJ-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant TYK2 (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 = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 423.95, ALogP 4.18, HBA 4, HBD 3, PSA 73.05, QED 0.58
Compound (SMILES): C[C@@H](NC(=O)Cc1ccc(Cl)cc1)[C@H]1CC[C@@H](c2ccnc3ccc(F)cc32)CC1
InChIKey: PRBRGLMSZKMBJP-QRQLOZEOSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells preincubated for 2 hrs followed by IFNgamma stimulation and measured after 18 hrs by
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 424.95, ALogP 6.05, HBA 2, HBD 1, PSA 41.99, QED 0.54
Compound (SMILES): CS(=O)(=O)c1cnc(Nc2ccc(O)cc2)nc1NCc1ccccc1
InChIKey: NZUKBJXCAINQEE-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of His6/TEV fused-GST-tagged Flt3 (unknown origin) (H564 to S993 residues) using Axltide (CKKSRGDYMTMQJ-acid) peptide as substrate preincubated for 30 mins followed by substrate and ATP addition at Km concentration measured after 75 mins by RapidFire LC-MS analysis
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 370.43, ALogP 2.94, HBA 7, HBD 3, PSA 104.21, QED 0.57
Compound (SMILES): O=S1(=O)CCc2ccc(O)cc2N1CCCCN1CCN(c2cccc3sccc23)CC1
InChIKey: YYSLWKJTVSGHOV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at 5-HT1A receptor (unknown origin) preincubated for 60 mins followed by addition of Eu-cAMP and measured after 60 mins by plate reader method
Measurement: EC50 = 1.122 nM (pChEMBL 8.949999809265137)
Descriptors: MW 471.65, ALogP 3.9, HBA 6, HBD 1, PSA 64.09, QED 0.55
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: FUGSHQZKHLZENV-DIDCNYRSSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Agonist activity at human NPY1R expressed in HEK293 cells assessed as inhibition of adenosine-induced stimulation of cAMP accumulation by FRET assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 5834.64
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3)cn2-c2ccc(S(N)(=O)=O)cc2)c(=O)[nH]1
InChIKey: PTAICQISDXNNOQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 72.3 nM (pChEMBL 7.139999866485596)
Descriptors: MW 414.87, ALogP 2.99, HBA 5, HBD 2, PSA 110.84, QED 0.54
Compound (SMILES): Cc1ccc(-n2c(C3CCCC3)nc3c(c(=O)c4ccccc4n3C)c2=O)cc1
InChIKey: RURLVZLUHAXNGH-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 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 385.47, ALogP 4.2, HBA 5, HBD 0, PSA 56.89, QED 0.49
Compound (SMILES): COc1cc(/C=C/C(=O)N2CCC(Cc3ccccc3)CC2)ccc1OC(=O)N(c1ccccc1)c1ccccc1
InChIKey: GKLOQGGYHKLMHI-CZIZESTLSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using acetylcholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 36700 nM (pChEMBL 4.429999828338623)
Descriptors: MW 546.67, ALogP 7.53, HBA 4, HBD 0, PSA 59.08, QED 0.21
Compound (SMILES): c1cncc(-c2ccc3[nH]nc(-c4cc5cnccc5[nH]4)c3c2)c1
InChIKey: IKMVYJBWZFVOES-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 311.35, ALogP 4.17, HBA 3, HBD 2, PSA 70.25, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(C#CC(F)C4COC4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIKey: JUIBQOCVRBTFGW-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 = 1047 nM (pChEMBL 5.980000019073486)
Descriptors: MW 642.68, ALogP 4.5, HBA 8, HBD 2, PSA 137.4, QED 0.26
Compound (SMILES): CNS(=O)(=O)c1cc(-c2ccn3nc(NC(C)=O)cc3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: AUVXHAYEWAWVGY-LBPRGKRZSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant N-terminal GST-tagged full-length human PI3K p110delta/p85alpha co- expressed in Sf9 insect cells using phosphatidylinositol 4,5-bisphosphate as substrate preincubated for 60 mins followed by substrate addition and measured after 1 hr in presence of ATP by ADP-Glo lipid kinase assay
Measurement: IC50 = 4550 nM (pChEMBL 5.340000152587891)
Descriptors: MW 468.54, ALogP 2.02, HBA 7, HBD 2, PSA 125.77, QED 0.57
Compound (SMILES): CC(C)n1cnnc1-c1cccc(NC(=O)C2CCCCO2)n1
InChIKey: ZKCUEAJARGYWOA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 > 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 315.38, ALogP 2.43, HBA 6, HBD 1, PSA 81.93, QED 0.94
Compound (SMILES): c1cncc(-c2cc3c(-c4nc5c(-c6cccnc6)cccc5[nH]4)n[nH]c3cn2)c1
InChIKey: TYJVFAZEJOBPMN-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 = 969 nM (pChEMBL 6.010000228881836)
Descriptors: MW 389.42, ALogP 4.63, HBA 5, HBD 2, PSA 96.03, QED 0.46
Compound (SMILES): Cc1cc(C#Cc2cccc(-c3nn(-c4nc(C(=O)O)cs4)c(CCC4CC4)c3Cc3ccc(S(N)(=O)=O)c(F)c3)c2)c(C)s1
InChIKey: PWOYJWWMFLHBKQ-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 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 660.82, ALogP 6.49, HBA 8, HBD 2, PSA 128.17, QED 0.17
Compound (SMILES): CC(C)(C)c1noc(-c2cnc(Nc3ccc4c(c3)C(C)(C)OC4=O)nc2N[C@H](CO)c2ccccc2)n1
InChIKey: YPUUKVINJSRXQN-OAQYLSRUSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVH8
Assay: Inhibition of GLK (unknown origin)
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 514.59, ALogP 5.12, HBA 10, HBD 3, PSA 135.29, QED 0.29
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3cccc(Cl)n3)oc12
InChIKey: ZHLBWVHAQORONZ-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 = 348.6 nM (pChEMBL 6.460000038146973)
Descriptors: MW 397.81, ALogP 4.69, HBA 6, HBD 0, PSA 70.79, QED 0.37
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3ccc4[nH]ncc4c3)oc12
InChIKey: IFXZYCZEKZUTRB-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 402.41, ALogP 4.52, HBA 6, HBD 1, PSA 86.58, QED 0.45
Compound (SMILES): Cc1cccnc1CNC(=O)c1c(N)nc(-c2ccco2)nc1OCCF
InChIKey: RALRYJLRCWEZLS-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of FRET-labelled CA200645 binding to human adenosine A3 receptor expressed in CHO cells incubated for 2 hr by TR-FRET assay
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 371.37, ALogP 2.3, HBA 7, HBD 2, PSA 116.16, QED 0.65
Compound (SMILES): CC1CCCN(CCCCCOc2ccc3oc4ccccc4c(=O)c3c2)C1
InChIKey: ULETXKLQEAYDAN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using BTCI as substrate incubated for 5 mins followed by substrate addition and measured after 5 mins by spectrophotometric based Ellman's method
Measurement: IC50 = 978 nM (pChEMBL 6.010000228881836)
Descriptors: MW 379.5, ALogP 5.23, HBA 4, HBD 0, PSA 42.68, QED 0.42
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1[nH]c(-c2ccc(F)cc2)nc1C#N
InChIKey: BCFDVKOJXXCTFO-RPWUZVMVSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 507.65, ALogP 5.3, HBA 5, HBD 2, PSA 101.88, QED 0.38
Compound (SMILES): Cc1ccc(-c2c(-c3ccc(C#N)cc3)nc(N3CCC(N)CC3)c(=O)n2C)cc1
InChIKey: AAYMLFXVNGDTKW-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: In Vitro Enzyme Inhibition Assay: The enzymatic assay of LSD1 activity is based on Time Resolved-Fluorescence Resonance Energy Transfer (TR-FRET) detection. The inhibitory properties of compounds to LSD1 were determined in 384-well plate format under the following reaction conditions: 0.1-0.5 nM LSD1, 50 nM H3K4me1-biotin labeled peptide (Anaspec cat #64355), 2 uM FAD in assay buffer of 50 mM HEPES, pH7.3, 10 mM NaCl, 0.005% Brij35, 0.5 mM TCEP, 0.2 mg/ml BSA. Reaction product was determined quantitatively by TR-FRET after the addition of detection reagent Phycolink Streptavidin-allophycocyanin (Prozyme) and Europium-anti-unmodified histone H3 lysine 4 (H3K4) antibody (PerkinElmer) in the presence of LSD1 inhibitor such as 1.8 mM of Tranylcypromine hydrochloride (2-PCPA) in LANCE detection buffer (PerkinElmer) to final concentration of 12.5 nM and 0.25 nM respectively. The assay reaction was performed according to the following procedure: 2 uL of the mixture of 150 nM H3K4me1-biotin labeled peptide with 2 uL of 11-point serial diluted test compound in 3% DMSO were added to each well of plate, followed by the addition of 2 uL of 0.3 nM LSD1 and 6 LM of FAD to initiate the reaction. The reaction mixture was then incubated at room temperature for one hour, and terminated by the addition of 6 uL of 1.8 mM 2-PCPA in LANCE detection buffer containing 25 nM Phycolink Streptavidin-allophycocyanin and 0.5 nM Europium-anti-unmodified H3K4 antibody. Enzymatic reaction is terminated within 15 minutes if 0.5 LSD1 enzyme is used in the plate. Plates were read by EnVision Multilabel Reader in TR-FRET mode (excitation at 320 nm, emission at 615 nm and 665 nm) after 1 hour incubation at room temperature.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 399.5, ALogP 3.22, HBA 6, HBD 1, PSA 87.94, QED 0.73
Compound (SMILES): Cn1ccc2cc(S(=O)(=O)N[C@@H]3CCN(CCCc4noc5ccccc45)C3)ccc21
InChIKey: MIDQPNSXCMMZSS-GOSISDBHSA-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 = 6.457 nM (pChEMBL 8.1899995803833)
Descriptors: MW 438.55, ALogP 3.3, HBA 6, HBD 1, PSA 80.37, QED 0.48
Compound (SMILES): O=C1c2cccc([N+](=O)[O-])c2C(=O)C1(O)O
InChIKey: KWUIGWLZVAPWQV-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 223.14, ALogP -0.35, HBA 6, HBD 2, PSA 117.74, QED 0.29
Compound (SMILES): COc1ccc(S(=O)(=O)[N-]C(=O)c2cc3c(Nc4cccc(OC)c4)ccc(Cl)c3n2C)cc1.[Na+]
InChIKey: WAKHFOPCGSSCQD-UHFFFAOYSA-M
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Mus musculus
UniProt: Q9ET01
Assay: Activation of mouse liver Glycogen phosphorylase
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 499.98, ALogP 4.71, HBA 7, HBD 2, PSA 98.66, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(C#CCN4CCCC4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIKey: XBZNEOXUXMGKFD-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 = 1007 nM (pChEMBL 6)
Descriptors: MW 637.73, ALogP 4.61, HBA 8, HBD 2, PSA 131.41, QED 0.26
Compound (SMILES): O=C(C[C@@H](C(F)F)n1ccc(F)n1)N1CCC(O)(Cn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)CC1
InChIKey: BLSNYSFLZAWBIV-SFHVURJKSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human full length his tagged USP7 (208 to 560 residues) expressed in insect sf9 cells using monoubiquitinated ubiquitin-rhodamine as substrate incubated for 1 hrs by fluorescence based assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 533.49, ALogP 2.31, HBA 9, HBD 1, PSA 111.07, QED 0.37
Compound (SMILES): CN1CCC(NC(=O)c2cc(-n3cc(NC(=O)Nc4ccccc4Cl)cn3)cs2)CC1
InChIKey: IHRCFUDNMXTGNY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ATF2 as substrate after 22 mins in presence of ATP by HTRF assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 458.98, ALogP 4.06, HBA 6, HBD 3, PSA 91.29, QED 0.54
Compound (SMILES): COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OCc1ccc(C=O)cc1
InChIKey: GDFMANXRJVPJAJ-YHYXMXQVSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Binding affinity to recombinant human PDL1 (Met1 to Arg238 residues) expressed in HEK293 cells by SPR analysis
Measurement: Kd = 49500 nM (pChEMBL 4.300000190734863)
Descriptors: MW 434.49, ALogP 5.28, HBA 6, HBD 0, PSA 63.22, QED 0.32
Compound (SMILES): CCCCN(Cc1ccc(C(=O)NO)cc1)C(=O)Nc1ccc(CN)cc1
InChIKey: GESBEDAZDXKNGG-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 expressed in HEK293/T17 cells pre-incubated for 10 mins before Ac-GAK(Ac)-AM substrate addition and measured after 30 mins by fluorescence-based assay
Measurement: IC50 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 370.45, ALogP 3.1, HBA 4, HBD 4, PSA 107.69, QED 0.42
Compound (SMILES): CC(=O)N1CCC(NC(=O)NC23CC4CC(CC(C4)O2)C3)CC1
InChIKey: CMZPZHKQYHIDFV-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of recombinant rat soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins followed by substrate addition and measured at 30 secs interval for 10 mins by fluorescence assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 321.42, ALogP 1.6, HBA 3, HBD 2, PSA 70.67, QED 0.81
Compound (SMILES): COc1cc(NC2CN(CCCF)C2)ccc1[C@@H]1c2ccc3[nH]ncc3c2C[C@@H](C)N1CC(F)(F)F
InChIKey: JUMJODAYGHYIAH-CPJLOUKISA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: MCF-7 ER Down-Regulation Assay: The ability of compounds to down-regulate Estrogen Receptor (ER) numbers was assessed in a cell based immuno-fluorescence assay using the MCF-7 human ductal carcinoma breast cell line. MCF-7 cells were revived directly from a cryovial (approx 5×106 cells) in Assay Medium (phenol red free Dulbecco's Modified Eagle's medium (DMEM); Sigma D5921) containing 2 mM L-Glutamine and 5% (v/v) Charcoal/Dextran treated foetal calf serum. Cells were syringed once using a sterile 18G×1.5 inch (1.2×40 mm) broad gauge needle and cell density was measured using a Coulter Counter (Beckman). Cells were further diluted in Assay Medium to a density of 3.75×104 cells per mL and 40 μL per well added to transparent bottomed, black, tissue culture-treated 384 well plates (Costar, No. 3712) using a Thermo Scientific Matrix WellMate or Thermo Multidrop. Following cell seeding, plates were incubated overnight at 37° C., 5% CO2 (Liconic carousel incubator). Test data was generated using the LabCyte Echo model 555 compound reformatter which is part of an automated workcell (Integrated Echo 2 workcell). Compound stock solutions (10 mM) of the test compounds were used to generate a 384 well compound dosing plate (Labcyte P-05525-CV1). 40 μL of each of the 10 mM compound stock solutions was dispensed into the first quadrant well and then 1:100 step-wise serial dilutions in DMSO were performed using a Hydra II (MATRIX UK) liquid handling unit to give 40 μL of diluted compound into quadrant wells 2 (0.1 mM), 3 (1 μM) and 4 (0.01 μM), respectively. 40 μL of DMSO added to wells in row P on the source plate allowed for DMSO normalisation across the dose range. To dose the control wells 40 μL of DMSO was added to row O1 and 40 μL of 100 μM fulvestrant in DMSO was added to row O3 on the compound source plate.
Measurement: IC50 = 0.065 nM (pChEMBL 10.1899995803833)
Descriptors: MW 505.56, ALogP 4.93, HBA 5, HBD 2, PSA 56.42, QED 0.43
Compound (SMILES): Cc1cc(C(=O)O)nc(N2CC(COc3ccccc3C(F)(F)F)C2)n1
InChIKey: CFBJUOPGKREQBF-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Displacement of FITC-diclofenac from human plasma derived TTR measured after overnight incubation by fluorescence polarization assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 367.33, ALogP 3.02, HBA 5, HBD 1, PSA 75.55, QED 0.88
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2cc(F)ccc2OC)[nH]1
InChIKey: HOFXGVRUBPUUSI-RPWUZVMVSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) using compound purified by microgram-scale HPLC work-flow
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 512.67, ALogP 5.43, HBA 5, HBD 2, PSA 87.32, QED 0.35
Compound (SMILES): C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2ccc(NC3CN(CCCF)C3)cn2)N1CC1(F)CC1
InChIKey: PHBYNJGKPFJBPE-NSYGIPOTSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: hERG Binding Assay: hERG (human ether go go-related gene) potassium channels are essential for normal electrical activity in the heart. Arrhythmia can be induced by a blockage of hERG channels by a diverse group of drugs. This side effect is a common reason for drug failure in preclinical safety trials [Sanguinetti et al., Nature, 2006, 440, 463-469.] and therefore minimisation of hERG channel blocking activity may be a desirable property for drug candidates.The purpose of the hERG binding assay is to evaluate the effects of test compounds on the voltage-dependent potassium channel encoded by the human ether go go-related gene (hERG) using a constitutively expressing CHO cell line on the Nanion Syncropatch 384PE automated patch clamp system.
Measurement: IC50 > 36000 nM (pChEMBL 4.443999767303467)
Descriptors: MW 466.58, ALogP 4.25, HBA 5, HBD 2, PSA 60.08, QED 0.52
Compound (SMILES): Cc1cc([C@H](C)NC(=O)Cn2nc3cccnn3c2=O)ccc1Cl
InChIKey: CBSRCOWJIKIQHY-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 345.79, ALogP 1.73, HBA 6, HBD 1, PSA 81.29, QED 0.78
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCCNC(=O)/C(Cc1ccc(O)c(Br)c1)=N/O
InChIKey: CMXYMOWDNOBGHN-ZXVVBBHZSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant full length C-terminal FLAG-tagged human HDAC2 expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 491.39, ALogP 3.82, HBA 6, HBD 5, PSA 137.04, QED 0.11
Compound (SMILES): CC(C)(C)n1cc2c(n1)C(=O)CC1(CCN(C(=O)c3ccc4[nH]nc(C(=O)O)c4c3)CC1)O2
InChIKey: LRGQDWBQCYMEKS-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of recombinant human ACC1 using acetyl coA as substrate incubated for 1 hr by transcreener fluorescence polarization assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 451.48, ALogP 2.85, HBA 7, HBD 2, PSA 130.41, QED 0.61
Compound (SMILES): O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCCSc2ccccn2)CC1
InChIKey: CJIJWFWCMIPCCS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Biased agonist activity at human recombinant 5-HT1A receptor stably expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation after 40 mins by LANCE Ultra cAMP kit-based TR-FRET assay
Measurement: EC50 = 66.07 nM (pChEMBL 7.179999828338623)
Descriptors: MW 425.93, ALogP 4.2, HBA 4, HBD 1, PSA 45.23, QED 0.53
Compound (SMILES): CCCCC(=O)Nc1cncc(-c2cc3c(-c4cc5c(-c6cc(F)cc(CNS(C)(=O)=O)c6)nccc5[nH]4)n[nH]c3cn2)c1
InChIKey: HRLIDJUBFHSDTG-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 = 776 nM (pChEMBL 6.110000133514404)
Descriptors: MW 612.69, ALogP 5.55, HBA 7, HBD 4, PSA 158.41, QED 0.16
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1NC1CCCN(Cc2cccc(Cl)c2)CC1
InChIKey: OALXERINAPMGOT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant JAK3 (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 = 62.5 nM (pChEMBL 7.199999809265137)
Descriptors: MW 411.94, ALogP 4.04, HBA 4, HBD 3, PSA 73.05, QED 0.59
Compound (SMILES): Cc1cc(-c2ccc3nc(-c4cnn(CC(C)(C)O)c4)nc(N4CCOC[C@@H]4C4CC4)c3c2)cn(C)c1=O
InChIKey: ABZCGQSUBXIYHN-RUZDIDTESA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of binding of N-terminal His-tagged human full length recombinant BRD4 (2 to 1362 residues) expressed in baculovirus-infected Sf9 cells with acetylated histone H4 peptide (1 to 21) preincubated for 30 mins followed by H4 ligand addition and measured after 30 mins AlphaScreen assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 514.63, ALogP 3.55, HBA 9, HBD 1, PSA 98.3, QED 0.42
Compound (SMILES): Cc1cn([C@@H](C)[C@H]2CCNC[C@H]2F)c2nc(C(N)=O)cc(Cl)c12
InChIKey: GACLTRJMGHVCIN-HOSYDEDBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 338.81, ALogP 2.61, HBA 4, HBD 2, PSA 72.94, QED 0.9
Compound (SMILES): Cc1cc(-c2ccc3c(c2)-c2nnc(Oc4ccccc4Cl)n2CCO3)ccn1
InChIKey: YFSKKHKIJDECPU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human liver microsomes CYP3A4 using testosterone as substrate by MUX-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 404.86, ALogP 5.15, HBA 6, HBD 0, PSA 62.06, QED 0.47
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1[nH]c(-c2ccc3nc(C)ccc3c2)nc1C#N
InChIKey: UJNLAQJFBHIMQO-VPUSJEBWSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 540.71, ALogP 5.62, HBA 6, HBD 2, PSA 114.77, QED 0.3
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OCc1cn(CCC(=O)NO)nn1
InChIKey: HWBDLOPOEYLRKK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 526.92, ALogP 3.36, HBA 10, HBD 4, PSA 156.18, QED 0.14
Compound (SMILES): CCC(C)C(NC1=NS(=O)(=O)c2ccccc21)C(=O)NC[C@@H](NC(=O)C1CCCC(NC(=O)C(C2CC2)n2cc(CC3CCCCC3)nn2)C1)C(N)=O
InChIKey: DFUUFMXIWXRVSC-UCMLBMOYSA-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 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 751.95, ALogP 2.27, HBA 10, HBD 5, PSA 219.63, QED 0.18
Compound (SMILES): CCNC(=O)c1cc(CNC(=O)c2ccc3c(c2)C(CC)Oc2cnccc2-3)ccc1F
InChIKey: OPMIJOFRYUMESR-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: In Vitro Assay: The effectiveness of compounds of the present invention as ROCK inhibitors can be determined in a 30 μL assay containing 20 mM HEPES, pH 7.5, 20 mM MgCl2, 0.015% Brij-35, 4 mM DTT, 5 μM ATP and 1.5 μM peptide substrate (FITC-AHA-AKRRRLSSLRA-OH). Compounds were dissolved in DMSO so that the final concentration of DMSO was <2%, and the reaction was initiated with Rho kinase variants. After incubation, the reaction was terminated by the addition of EDTA and the phosphorylated and non-phosphorylated peptides separated using a LABCHIP® 3000 Reader (Caliper Life Sciences). Controls consisted of assays that did not contain compound, and backgrounds consisted of assays that contained enzyme and substrate but had EDTA from the beginning of the reaction to inhibit kinase activity. Compounds were tested in dose-response format, and the inhibition of kinase activity was calculated at each concentration of compound. The inhibition data were fit using a curve-fitting program to determine the IC50; i.e., the concentration of compound required to inhibit 50% of kinase activity.
Measurement: IC50 = 2.95 nM (pChEMBL 8.529999732971191)
Descriptors: MW 433.48, ALogP 4.41, HBA 4, HBD 2, PSA 80.32, QED 0.6
Compound (SMILES): CN(C)CCNc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(N)c6)cc45)cc23)c1
InChIKey: UBHMTHRBBHBHBS-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 506.59, ALogP 5.53, HBA 6, HBD 4, PSA 111.54, QED 0.23
Compound (SMILES): CN1CCN(c2cccc3c2ccn3S(=O)(=O)c2ccccc2)CC1
InChIKey: BJISURBWZYFXNY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5-HT2A receptor (unknown origin) incubated for 1 hr by microbeta counting based displacement assay
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 355.46, ALogP 2.63, HBA 5, HBD 0, PSA 45.55, QED 0.72
Compound (SMILES): Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nc2ccc(I)cc2c(=O)n1-c1ccc(S(N)(=O)=O)cc1
InChIKey: ZPBKYTDMATUTLY-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 = 78.6 nM (pChEMBL 7.110000133514404)
Descriptors: MW 651.46, ALogP 3.59, HBA 9, HBD 2, PSA 167.29, QED 0.1
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CSC(=S)N2CCN(C(=O)c3ccco3)CC2)cc1
InChIKey: ISUMGWZZDFPCFI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human erythrocyte CA1 b using 4-nitrophenyl acetate as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 7713 nM (pChEMBL 5.110000133514404)
Descriptors: MW 468.58, ALogP 1.34, HBA 7, HBD 2, PSA 125.95, QED 0.63
Compound (SMILES): Nc1nc(-c2ccc(NC(=O)c3ccc(C(=O)O)cc3)cc2)cn2c(=O)n(-c3ccccc3)nc12
InChIKey: ILYCKBRKVXWUEH-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 466.46, ALogP 3.08, HBA 8, HBD 3, PSA 144.61, QED 0.36
Compound (SMILES): COC[C@H](COC(=O)CCc1ccccc1OCc1cccc(Oc2ccccc2)c1)OP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: PTQYXUFPQFSGGD-FTJBHMTQSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse P2Y10 expressed in HEK293 cells co-transfected with AP-TGFalpha/Galphaq/i1 assessed as induction of ectodomain shedding of membrane bound AP-TGFalpha after 1 hr by p-NPP substrate based microplate reader analysis
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 603.56, ALogP 4.09, HBA 10, HBD 3, PSA 173.07, QED 0.14
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(CC(=O)n2c3ccccc3c3ccccc32)CC1
InChIKey: FNHZNJFNIFYHIB-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 = 22908.68 nM (pChEMBL 4.639999866485596)
Descriptors: MW 393.49, ALogP 3.99, HBA 5, HBD 0, PSA 54.78, QED 0.66
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3cncc(F)c3)oc12
InChIKey: KDLAGYSQQQFFSB-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 = 140.6 nM (pChEMBL 6.849999904632568)
Descriptors: MW 381.36, ALogP 4.17, HBA 6, HBD 0, PSA 70.79, QED 0.49
Compound (SMILES): O=C(NO)c1ccc(Cn2c(=O)c(F)cn(C3CCCO3)c2=O)cc1
InChIKey: JRJCDFNDSLVBOP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using p53 fluorogenic peptide (379 to 382 residues) RHKKAc as substrate by fluorescence-based assay
Measurement: IC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 349.32, ALogP 0.63, HBA 7, HBD 2, PSA 102.56, QED 0.62
Compound (SMILES): Nc1nc2sc(CCCc3csc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c3)cc2c(=O)[nH]1
InChIKey: QXWUFUZJYLBZQF-LBPRGKRZSA-N
Target: Folate receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P14207
Assay: Inhibition of human FRbeta expressed in Chinese Hamster MTXRII-OuaR2-4 R2 cells assessed as reduction in cell proliferation after 96 hrs by CellTiter-blue assay
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 464.53, ALogP 1.85, HBA 8, HBD 5, PSA 175.47, QED 0.3
Compound (SMILES): O=C(/C(=N/O)Nc1ccc(F)c(Br)c1)C1CCN(c2ccccc2)CC1
InChIKey: JLWOPVLPVAICRX-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of human TDO expressed in Escherichia coli Rosetta using tryptophan as substrate incubated for 1 hr by methylene blue based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 420.28, ALogP 4.27, HBA 4, HBD 2, PSA 64.93, QED 0.34
Compound (SMILES): COc1ccc(-n2c(CC3CCCCC3)nc3c(c(=O)c4ccccc4n3C)c2=O)cc1Cl
InChIKey: VSICHSMKPKKHQA-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 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 463.97, ALogP 5.02, HBA 6, HBD 0, PSA 66.12, QED 0.4
Compound (SMILES): CN1CCC[C@@H]1COc1ccc(/C(=C(/CCCO)c2ccccc2)c2ccc(O)cc2)cc1.Cl
InChIKey: OCAIWVBOBFRZBY-OWEDCIEKSA-N
Target: Steroid hormone receptor ERR2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95718
Assay: Binding affinity to GST-tagged ERRbeta LBD (unknown origin) using fluorescein PGC1alpha as coactivator incubated for 1 hr by LanthaScreen TR-FRET co-regulator assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.59, ALogP 5.6, HBA 4, HBD 2, PSA 52.93, QED 0.42
Compound (SMILES): c1ccc(CCNC2Cc3ccccc3C2)cc1
InChIKey: JFGIPEJWTFQWTG-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma 2 receptor in rat liver membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 694 nM (pChEMBL 6.159999847412109)
Descriptors: MW 237.35, ALogP 2.99, HBA 1, HBD 1, PSA 12.03, QED 0.86
Compound (SMILES): C=C(F)COc1ccc2occc2c1[C@H]1C[C@@H]1CN.Cl
InChIKey: TYHARJBXULAQSC-IYJPBCIQSA-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 = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 261.3, ALogP 3.36, HBA 3, HBD 1, PSA 48.39, QED 0.9
Compound (SMILES): CN1CCN(c2cc(CC(=O)Nc3cc4cc(-c5cnn(C)c5)ccc4cn3)ccn2)CC1
InChIKey: OJYJGFHUQDZCKA-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 441.54, ALogP 2.96, HBA 7, HBD 1, PSA 79.18, QED 0.51