lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)S(=O)(=O)NC(=O)c1cc(N2CCC(N3CCOCC3)CC2)c2c(C3CCC3)nn(-c3ccc(F)cc3)c2n1
InChIKey: HFDDYMAKGOBYDX-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at HRP-tagged CFTR F508del mutant in human CFBE41o- cells assessed as rescue trafficking by measuring increase in membrane expression incubated for 3 days in presence of compound 5 followed by incubated with chemiluminescent HRP substrate measured after 15 mins by CSE-HRP assay
Measurement: EC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 585.71, ALogP 2.66, HBA 9, HBD 1, PSA 112.9, QED 0.45
Compound (SMILES): Cl.O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccc2cc(-c3ccccc3)[nH]c12
InChIKey: XEEJPJYYTFYTKR-NNSZDBMCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Binding affinity to mouse kappa opioid receptor expressed in CHO cell membrane assessed as inhibition constant incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 6.42 nM (pChEMBL 8.1899995803833)
Descriptors: MW 561.68, ALogP 4.9, HBA 5, HBD 4, PSA 97.82, QED 0.28
Compound (SMILES): CC(C)OC(=O)Cc1ccc(Nc2cc(Nc3ccccc3Cl)c(C(N)=O)cn2)nc1
InChIKey: HIHLCOANWGGTMC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-fused JAK2 (808 to 1132 residues)(unknown origin) using Carboxyfluorescein-Ahx-GGEEEEYFELVKKKK peptide as substrate incubated for 30 mins in presence of ATP by caliper microfluidic mobility shift assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 439.9, ALogP 4.21, HBA 7, HBD 3, PSA 119.23, QED 0.45
Compound (SMILES): CNc1cc(Nc2cccn(-c3ccccn3)c2=O)nc2c(C(=O)N[C@@H]3CCN(C)C3=O)cnn12
InChIKey: GOMZFYXJYBWQHL-MRXNPFEDSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH2 in human TF-1 cells assessed as reduction of IFNalpha induced STAT1 phosphorylation
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 473.5, ALogP 1.02, HBA 10, HBD 3, PSA 138.55, QED 0.38
Compound (SMILES): CCOc1nn(-c2ccccc2)c(NC(=O)N[C@H]2CN(CCOC)C[C@@H]2c2ccc(F)c(F)c2)c1C
InChIKey: SQGLEZDWHPDRDX-OFNKIYASSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of TRKB (unknown origin) using Kinase substrate 22 pre-incubated with compound for 10 mins followed by substrate and ATP addition measured after 30 mins by mobility shift assay based caliper reader analysis
Measurement: IC50 = 1303.7 nM (pChEMBL 5.880000114440918)
Descriptors: MW 499.56, ALogP 4.09, HBA 6, HBD 2, PSA 80.65, QED 0.46
Compound (SMILES): Cn1c(=O)c([N+](=O)[O-])c(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c2nc(C#N)ccc21
InChIKey: XAHMIJCNFUSTMT-UHFFFAOYSA-N
Target: Diacylglycerol kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6T7
Assay: Inhibition of human DGK beta using 1, 2-Dilauroyl-sn-glycerol as substrate by ADP-Glo assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 516.51, ALogP 3.9, HBA 8, HBD 0, PSA 108.3, QED 0.29
Compound (SMILES): c1ccc(CN2CCC3(CCN(Cc4ccccc4)C3)C2)cc1
InChIKey: WPXWNSDBRUCWKS-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-(+)-DTG from rat liver homogenate S2R incubated for 120 mins by liquid scintillation counting method
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 306.45, ALogP 3.78, HBA 2, HBD 0, PSA 6.48, QED 0.85
Compound (SMILES): Cn1ncc2c(NC(C)(C)C)nc(NC[C@@H](N)c3ccccc3F)nc21
InChIKey: SPQZPMMUPDCAFS-CQSZACIVSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 4183 nM (pChEMBL 5.380000114440918)
Descriptors: MW 357.44, ALogP 2.82, HBA 7, HBD 3, PSA 93.68, QED 0.65
Compound (SMILES): Cc1c(C#N)cccc1-c1cc(-c2ccn(Cc3cccc(C(C)(C)O)c3)c(=O)c2)nc(N)n1
InChIKey: WSQIOHJTYPJGNH-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at adenosine A2B receptor (unknown origin) assessed as inhibition of NECA-induced cAMP accumulation pretreated for 30 mins followed by NECA induction by GloSensor assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 451.53, ALogP 4.01, HBA 7, HBD 2, PSA 117.82, QED 0.47
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(Cl)c(C(=O)Nc4cccc(F)c4)c3)nc3c2cnn3C2CCOCC2)n[nH]1
InChIKey: MEOINRRPIPRMSC-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using TK peptide as substrate incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 519.2 nM (pChEMBL 6.289999961853027)
Descriptors: MW 576.04, ALogP 5.61, HBA 9, HBD 4, PSA 134.67, QED 0.19
Compound (SMILES): Cc1c2ccc(N(C)c3ccnc(Nc4ccc(C(=O)Nc5nc6c(C(N)=O)cccc6[nH]5)cc4)n3)cc2nn1C
InChIKey: SJLSKGISTQLWPO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 546.6, ALogP 4.41, HBA 9, HBD 4, PSA 159.74, QED 0.23
Compound (SMILES): NCCCNc1nc(Nc2ccc3c(c2)CCN(S(=O)(=O)C2CC2)C3)ncc1C(F)(F)F
InChIKey: WFWPAJPVDYNPHY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) using peptide substrate incubated for 1 hrs in presence of ATP by fluorescence microplate reader analysis
Measurement: IC50 = 66.91 nM (pChEMBL 7.170000076293945)
Descriptors: MW 470.52, ALogP 2.85, HBA 7, HBD 3, PSA 113.24, QED 0.51
Compound (SMILES): COc1ccc2sc(C(=O)NNc3cc(F)cc(F)c3)cc2c1
InChIKey: JEIKSQPRRWEWBN-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human CLK2 using GRSRSRSRSRSRSRS as substrate incubated for 15 mins in presence of ATP by gamma32P-ATP based analysis
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 334.35, ALogP 3.95, HBA 4, HBD 2, PSA 50.36, QED 0.71
Compound (SMILES): CNC(=O)c1nnc(NC(=O)C2CC2)c2[nH]c(-c3ccc(N)cc3OC)cc12
InChIKey: FGFGLAJKHODMGZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Binding affinity to JAK1 JH2 (unknown origin) assessed as dissociation constant
Measurement: Kd = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 380.41, ALogP 1.92, HBA 6, HBD 4, PSA 135.02, QED 0.5
Compound (SMILES): O=C(Nc1cccc(F)c1)c1cc(C(F)(F)F)nc(-n2ccnc2)n1
InChIKey: RPMURXCKVNGXKQ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes preincubated for 5 mins in presence of substrate followed by NADPH addition and measured after 10 mins by LC/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.26, ALogP 3.07, HBA 5, HBD 1, PSA 72.7, QED 0.74
Compound (SMILES): CC(C)Oc1cncc(-c2ccc(C#N)c(F)c2)c1
InChIKey: SEXNSFNKPGYZTG-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 stably transfected in mouse Y-1 cells using deoxycortisol or deoxycorticosterone as substrate incubated for 48 hrs by radioimmuno assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 256.28, ALogP 3.55, HBA 3, HBD 0, PSA 45.91, QED 0.84
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cc(F)cc(OCCNCCCF)c2)N1CC(F)(F)F
InChIKey: KSZIELZVRSLDCC-VOIUYBSRSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells assessed as downregulation of ERaplha by multiplexed assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 481.51, ALogP 5.53, HBA 3, HBD 2, PSA 40.29, QED 0.31
Compound (SMILES): COc1cc(-c2cnc3cc(N4CCOCC4)ccn23)cc(OC(F)F)c1C(=O)NC1CC1
InChIKey: JPVJPXAQFGYJDI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Inhibition of full length human SIK2 using AMARA peptide as substrate incubated for 120 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 458.47, ALogP 3.34, HBA 7, HBD 1, PSA 77.33, QED 0.59
Compound (SMILES): COc1cc2ncnc(NCc3ccc(NC(=O)C(c4ccccc4)N4Cc5ccccc5C4=O)cc3)c2cc1OCCCN1CCOCC1
InChIKey: NABZOYHCDFBNPB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant in human NCI-H1975 cells assessed as cell growth inhibition measured after 72 hrs by CellTiter-Glo assay
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 672.79, ALogP 5.69, HBA 9, HBD 2, PSA 118.15, QED 0.15
Compound (SMILES): Cc1cc(-c2n[nH]c(C)c2-c2cc(F)c(N3CCC4(CCOCC4)C3)c(F)c2)ccn1
InChIKey: XBRLZBYMEGPKHS-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin)
Measurement: IC50 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 424.5, ALogP 5.04, HBA 4, HBD 1, PSA 54.04, QED 0.64
Compound (SMILES): CC(C)(O)Cn1ncc2cc(Nc3ncc(C(F)(F)F)c(N[C@H]4CC[C@@H](N)CC4)n3)ccc2c1=O
InChIKey: HRCFERVVUBEPAE-GASCZTMLSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) using peptide substrate S1 and ATP as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 66.86 nM (pChEMBL 7.170000076293945)
Descriptors: MW 491.52, ALogP 3.4, HBA 9, HBD 4, PSA 130.98, QED 0.41
Compound (SMILES): COC(=O)C(Cc1cccc(OC)c1I)NC(=O)CNCc1ccccc1
InChIKey: GEHMLSCACFSKHU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR expressed in CHO cell membranes assessed as inhibition constant incubated for 60 mins by microbeta 2 scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 482.32, ALogP 2.29, HBA 5, HBD 2, PSA 76.66, QED 0.42
Compound (SMILES): Cc1cnc(Nc2ccc(C(=O)Nc3ccccc3N)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIKey: FMEUTJXSLMQEMU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) incubated for 40 mins in presence of ATP by Kinase-glo luminescent assay
Measurement: IC50 = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 545.67, ALogP 5.18, HBA 8, HBD 5, PSA 151.13, QED 0.19
Compound (SMILES): CC(C)[C@H](NC(=O)c1cccs1)C(=O)Nc1nccs1
InChIKey: DHBZIZPTHFPYRA-JTQLQIEISA-N
Target: Heat shock 70 kDa protein 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMV8
Assay: Inhibition of human HspA1A by FP assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 309.42, ALogP 2.6, HBA 5, HBD 2, PSA 71.09, QED 0.89
Compound (SMILES): CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)CCOC(F)(F)F)c(=O)n(-c2ccc(OC)nn2)c(=O)n3Cc2c(F)cccc2C(F)(F)F)cc1
InChIKey: ITULOVJBTRLROY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human recombinant hERG expressed in CHO-K1 cells assessed as inhibition of channel current by automated patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 771.67, ALogP 5.54, HBA 12, HBD 2, PSA 141.84, QED 0.12
Compound (SMILES): COCCN1C(=O)CC(c2ccc(Cl)cc2)C(C(=O)NCc2ccccc2)=C1C
InChIKey: QVHADTWKYRDFHM-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in HEK293 cells cotransfected with pCMV tag4b-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 412.92, ALogP 3.89, HBA 3, HBD 1, PSA 58.64, QED 0.75
Compound (SMILES): Fc1ccc2[nH]c3c(c2c1)CCCC3NCC1CCNC1
InChIKey: IIYLVJBNTFZJPT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to recombinant BRD3-ET domain (unknown origin) expressed in Escherichia coli Rosetta (DE3) pLysS assessed as dissociation constant by 1H- NMR analysis
Measurement: Kd = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 287.38, ALogP 2.88, HBA 2, HBD 3, PSA 39.85, QED 0.81
Compound (SMILES): O=C(NO)c1cccc(Cn2c(=O)[nH]c(=O)c3cccc(Cl)c32)c1
InChIKey: ZZGAAQVFOFCQOB-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 expressed in baculovirus expression system in Sf9 cells using RHKKAc (379 to 382 residues) fluorogenic peptide as substrate and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 5950 nM (pChEMBL 5.21999979019165)
Descriptors: MW 345.74, ALogP 1.51, HBA 5, HBD 3, PSA 104.19, QED 0.49
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)c3c/c(=N\O)c4ccc(C)cc4o3)CC2)cc1
InChIKey: DZKJHLUPSKWTDU-FCDQGJHFSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma treated human HeLa cells incubated for 48 hrs by absorbance based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.51, ALogP 2.19, HBA 7, HBD 1, PSA 112.65, QED 0.47
Compound (SMILES): COC(=O)Nc1nc(C)c(S(=O)(=O)N2CCN(C[C@H](C)Nc3ncnc4c(C)csc34)CC2)s1
InChIKey: WDOIGTLGPBWFKJ-ZDUSSCGKSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9JL06
Assay: Antagonist activity at mouse LPA2 receptor expressed in HeLa cells assessed as inhibition of LPA-induced calcium mobilization pretreated for 15 mins followed by LPA stimulation by FLIPR analysis
Measurement: IC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 525.68, ALogP 2.75, HBA 11, HBD 2, PSA 129.65, QED 0.48
Compound (SMILES): O=C1Nc2ccc(NCc3cc(F)ccc3C(F)(F)F)cc2/C1=C/c1ccc[nH]1
InChIKey: WBCCKYIGQSSQKP-YVLHZVERSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal GST-tagged human recombinant TRKA G595R mutant (440 to end residues) expressed in baculovirus infected Sf9 insect cells incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 401.36, ALogP 5.28, HBA 2, HBD 3, PSA 56.92, QED 0.41
Compound (SMILES): C#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@]1(c2ccc(OC(F)(F)F)cc2)C[C@H](F)C1
InChIKey: ZGOXWKPHAZJZFU-WYSJICDVSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of AEP (unknown origin) expressed in HEK293-A cells using fluorogenic substrate assessed as fluorescence emission intensity preincubated for 2 hrs followed by incubated with substrate for 5 hrs by cellular assay
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 469.44, ALogP 1.94, HBA 4, HBD 2, PSA 101.73, QED 0.47
Compound (SMILES): Fc1ccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4-c3ccc4ccccc4c3)nc2c1F
InChIKey: DOPHVIBXJOSQHB-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1delta (unknown origin) using Light-TopoIla(Thr1342) peptide as substrate incubated for 10 mins in presence of ATP by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 512.52, ALogP 4.57, HBA 8, HBD 2, PSA 96.78, QED 0.35
Compound (SMILES): COC(=O)Nc1nc(C)c(S(=O)(=O)N2CCN(C[C@H](C)Nc3ncnc4c(-c5cccc(CN(C)C)c5)cccc34)CC2)s1
InChIKey: IDLJSUGSFVPEFU-FQEVSTJZSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9JL06
Assay: Antagonist activity at mouse LPA2 receptor expressed in HeLa cells assessed as inhibition of LPA-induced calcium mobilization pretreated for 15 mins followed by LPA stimulation by FLIPR analysis
Measurement: IC50 = 4.786 nM (pChEMBL 8.319999694824219)
Descriptors: MW 638.82, ALogP 4.11, HBA 11, HBD 2, PSA 132.89, QED 0.26
Compound (SMILES): Cc1cccc2c1OCCC2O
InChIKey: QHICYGQJHBFCPI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Binding affinity to biotinylated N-terminal 6His-tagged/TEV cleavage site-fused human NIK in presence of AMP-PNP by SPR analysis
Measurement: Kd > 1000000 nM (pChEMBL 3)
Descriptors: MW 164.2, ALogP 1.81, HBA 2, HBD 1, PSA 29.46, QED 0.63
Compound (SMILES): Nc1nc(NC2=NC(c3ccccc3)=CC(c3ccc(Cl)cc3)O2)nc(N2CCOCC2)n1
InChIKey: FJMQVZDOLVTKPB-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of N-terminal GST/His-tagged human recombinant DPP-8 (1 to 898 residues) expressed in Sf9 insect cells using Ala-Pro-AMC dipeptide as substrate by fluorescence based assay
Measurement: IC50 > 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 463.93, ALogP 3.52, HBA 9, HBD 2, PSA 110.78, QED 0.6
Compound (SMILES): CN(C)[C@H](CNC(=O)[C@H]1C[C@@]1(C)c1ccccc1)Cc1ccc(O)cc1
InChIKey: OHCSLZBJYLQKQX-DWLFOUALSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor stably transfected in CHO cells assessed as decrease in DAMGO induced receptor activation by cAMP assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 352.48, ALogP 2.96, HBA 3, HBD 2, PSA 52.57, QED 0.81
Compound (SMILES): Cc1nn(C)c(C)c1-c1cccc(-c2ccnc3nc[nH]c23)c1
InChIKey: GOKPVSCEUDVFEZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (E352-M457) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by 5-FAM-labeled (+)-JQJ based FP competition assay
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 303.37, ALogP 3.64, HBA 4, HBD 1, PSA 59.39, QED 0.61
Compound (SMILES): O=C(O)CCNC(=S)NCCCNc1nc(Nc2ccccc2)nc(Nc2ccccc2Cl)n1
InChIKey: GYRJFKFZTHWZOR-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate incubated for 2 hrs in presence of NAD+ by fluorescence based analysis
Measurement: IC50 = 5370.32 nM (pChEMBL 5.269999980926514)
Descriptors: MW 501.02, ALogP 3.75, HBA 8, HBD 6, PSA 136.12, QED 0.16
Compound (SMILES): C=C[C@@]1(O)C[C@@H]2C[C@H](O)CC[C@]2(C)[C@H]2C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@H]3[C@@H]21
InChIKey: ZPJIXHWWMIVZFS-YZGZBPNOSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Activation of GST-tagged FXR LBD (unknown origin) using biotinylated Src-1 peptide as substrate by AlphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 434.62, ALogP 4, HBA 4, HBD 4, PSA 97.99, QED 0.49
Compound (SMILES): C=C(C)[C@H](CCC(C)=O)[C@@H]1c2c(cc(CCCCC)c(C(=O)O)c2O)O[C@@H]1O
InChIKey: WLIVEALPSYDFKF-REDKUUPNSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 transfected in HEK293 cells assessed as desensitization by measuring inhibition of AITC induced increase in intracellular Ca2+ concentration preincubated for 5 mins followed by AITC stimulation by Fluo4-AM dye based assay
Measurement: IC50 = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 390.48, ALogP 4.18, HBA 5, HBD 3, PSA 104.06, QED 0.41
Compound (SMILES): COCCN1C(=O)CC(c2ccc(Cl)cc2)C(C(=O)OCc2cccc(C(=O)OC)c2)=C1C
InChIKey: GLJHNGGXVZNBGA-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in HEK293 cells cotransfected with pCMV tag4b-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 471.94, ALogP 4.11, HBA 6, HBD 0, PSA 82.14, QED 0.54
Compound (SMILES): CCCCC[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: HZEYPEKTIHKJBL-CAQMSIDYSA-N
Target: Oxysterol-binding protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969R2
Assay: Displacement of [3H]-25-OHC from human ORP4 overexpressed in HEK293T cell lysate assessed as inhibition constant by competitive binding assay
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 388.64, ALogP 6.26, HBA 2, HBD 2, PSA 40.46, QED 0.43
Compound (SMILES): C[C@H]1CC[C@@H](N)CN1c1ncnc2[nH]c(Cl)c(-c3cccc(C#N)c3)c12
InChIKey: IWFMUUASEIUTAN-SMDDNHRTSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human Jurkat cells assessed as reduction in SLP76 phosphorylation pretreated for 30 mins by HTRF assay
Measurement: IC50 = 9430 nM (pChEMBL 5.03000020980835)
Descriptors: MW 366.86, ALogP 3.47, HBA 5, HBD 2, PSA 94.62, QED 0.72
Compound (SMILES): O=C(O)c1ccc2ccc3c(c2n1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1-3
InChIKey: UYVPXCNOMCMGIC-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity to human recombinant MMP-2 CD assessed as inhibition constant using OMNIMMP as substrate incubated for 30 mins by fluorescence based analysis
Measurement: Ki = 27630 nM (pChEMBL 4.559999942779541)
Descriptors: MW 394.33, ALogP 3.73, HBA 4, HBD 2, PSA 96.36, QED 0.66
Compound (SMILES): CC1=CCC(CN2CCC(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)CC1
InChIKey: JPUWGSQNQOXOBU-UHFFFAOYSA-N
Target: DNA-binding protein Ikaros (SINGLE PROTEIN), Homo sapiens
UniProt: Q13422
Assay: Induction of IKZF1 degradation in human GripTite 293 MSR cells incubated for 24 hrs by PathHunter assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 435.57, ALogP 3.37, HBA 4, HBD 1, PSA 69.72, QED 0.58
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3cc(Cl)sc3n1)n2Cc1ccccc1
InChIKey: HWQDMPMSOWDUDB-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IWU9
Assay: In Vitro Enzyme Activity Assay: The full-length coding sequences of human TPH1 and TPH2 were PCR amplified, ligated into a MBP fusion vector (pMalc2x, New England Biolabs, MA, USA) and transformed into SCS1 (Stratagene, CA, USA) to amplify plasmid DNA. For the overexpression of TPH proteins, the constructs were transformed into Rosetta (DE3) (Novagen®/EMD Millipore, Mass., USA) and cultivated in terrific broth (TB) medium (AppliChem, Darmstadt, Germany) at 37° C. When the bacterial cultures reached an ≈2, expression was induced with 0.5 mM IPTG (AppliChem, Darmstadt, Germany) over night at 17° C. The purification of soluble proteins started with sonication-mediated cell disruption in lysis buffer (1×PBS pH 7.4, 0.5 M NaCl, 5% Glycerol+CHAPS, DTT, PMSF, benzonase), followed by affinity purification (MBPTrap, GE Healthcare, UK) and gel filtration (26/60 Superdex 200 prep grade, GE Healthcare, UK), according to the manufacturer's protocol. The quality of protein expression and solubility was controlled by SDS-PAGE and Coomassie blue staining.The enzymatic reaction was carried out in black 96-well flat bottom plates (Corning GmbH, Wiesbaden). TPH1 and TPH2 activities were measured in a reaction mixture containing 50 mM 4-Morpholineethanesulfonic acid (MES), pH 7.0, 40 μM tryptophan, 200 mM ammonium sulfate, 25 μM ferrous ammonium sulfate, 50 μM tetrahydrobiopterin, 25 μg/ml catalase, and 7 mM DTT. The reactions were initiated by adding TPH1 or TPH2 to a final concentration of 5 μg/ml. Initial velocity of the reactions was determined by following the change of fluorescence at 330 nm (excitation wavelength=300 nm) (Infinite M200, Tecan, Crailsheim).
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 440.92, ALogP 2.91, HBA 8, HBD 1, PSA 89.98, QED 0.45
Compound (SMILES): O=C(Nc1ccc2nn(CC(=O)N3CCN(C(=O)c4ccccc4)CC3)cc2c1)c1cccc([N+](=O)[O-])c1
InChIKey: TUROMDAKFFLACO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human liver microsomes CYP3A4 using midazolam as substrate by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 512.53, ALogP 3.18, HBA 7, HBD 1, PSA 130.68, QED 0.31
Compound (SMILES): CC[C@@H](C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)C(=O)O
InChIKey: MSEUXDURDLCFJP-OIZSKWIUSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Activation of GST-tagged FXR LBD (unknown origin) using biotinylated Src-1 peptide as substrate by AlphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 436.63, ALogP 4.08, HBA 4, HBD 4, PSA 97.99, QED 0.52
Compound (SMILES): C#Cc1cc(NC(=O)c2ccc(-c3ccnnc3)nn2)c(C(=O)O)cc1F
InChIKey: KEGLNBCLJXFLRV-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human 6His-tagged recombinant wild type STING CTD (139 to 37 residues) expressed in Escherichia coli BL21 (DE3) incubated for 10 mins by FRET assay
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 363.31, ALogP 2, HBA 6, HBD 2, PSA 117.96, QED 0.68
Compound (SMILES): CNc1cc(Nc2cccn(-c3ncccc3F)c2=O)nc2c(C(=O)N[C@@H]3C[C@H]3OC)cnn12
InChIKey: UACFRVQSXPAUJZ-HZPDHXFCSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Binding affinity to JAK2 JH1 domain (unknown origin)
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 464.46, ALogP 1.72, HBA 10, HBD 3, PSA 127.47, QED 0.38
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@]2(C)CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CO)NNC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H](Cc3c[nH]cn3)NC1=O)C(=O)CCSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N2
InChIKey: XKMBEAKKWBHVCG-PUZSIGLKSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human ACE (30 to 1261 residues) using MCA-RPPGFSAFK-Dnp-OH as substrate by fluorescence based analysis
Measurement: IC50 > 40 nM (pChEMBL 7.3979997634887695)
Descriptors: MW 2158.57
Compound (SMILES): Cl.O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccc2c(C3CCCC3)c[nH]c12
InChIKey: KGJOXAHHYIGDDO-MCXQERHISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Binding affinity to mouse kappa opioid receptor expressed in CHO cell membrane assessed as inhibition constant incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 21.11 nM (pChEMBL 7.679999828338623)
Descriptors: MW 553.7, ALogP 4.89, HBA 5, HBD 4, PSA 97.82, QED 0.36
Compound (SMILES): COc1ccccc1CNC(=O)C1CCN(C(=O)c2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: CPEPQCMLINGXPE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human human carbonic anhydrase II assessed as inhibition constant incubated for 15 min by stopped-flow CO2 hydrase assay
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 431.51, ALogP 1.51, HBA 5, HBD 2, PSA 118.8, QED 0.72
Compound (SMILES): Cl.Clc1cccc(Cn2ccc3c(C4=CCNCC4)nc4ccccc4c32)c1
InChIKey: JVVQWHRJGWEGOP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using 10-acetyl-3,7-dihydroxyphenoxazine and p-tyramine as substrate incubated for 30 mins by fluorometric analysis
Measurement: IC50 = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 373.89, ALogP 5.27, HBA 3, HBD 1, PSA 29.85, QED 0.53
Compound (SMILES): N#Cc1ccc(-c2cncc(-c3ccccc3)c2)cc1F
InChIKey: YAFXEPFHOQFAAS-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 stably transfected in mouse Y-1 cells using deoxycortisol or deoxycorticosterone as substrate incubated for 48 hrs by radioimmuno assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 274.3, ALogP 4.43, HBA 2, HBD 0, PSA 36.68, QED 0.69
Compound (SMILES): O=C1CO[C@H]2CCN(C(=O)N3CC(CCc4c(F)cccc4C(F)(F)F)C3)C[C@H]2N1
InChIKey: JFVCHTHNSGAFJV-SJORKVTESA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Binding affinity to full-length mouse N-terminal His6-tagged TEV-MAGL assessed as dissociation constant by SPR analysis
Measurement: Kd = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 429.41, ALogP 2.42, HBA 3, HBD 1, PSA 61.88, QED 0.75
Compound (SMILES): Nc1ccc(C(=O)NC2CCC(=O)NC2=O)cc1
InChIKey: JBOKBLSWHXNCMS-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to human CRBN TBD assessed as inhibition constant using BODIPY-uracil as substrate by MST assay
Measurement: Ki = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 247.25, ALogP -0.2, HBA 4, HBD 3, PSA 101.29, QED 0.5
Compound (SMILES): COC(=O)Nc1nc(C)c(S(=O)(=O)N2CCN(C[C@H](C)Nc3ncnc4c(-c5cn(C)nc5C(F)(F)F)cccc34)CC2)s1
InChIKey: XXIJVHQIPGRQNK-HNNXBMFYSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9JL06
Assay: Antagonist activity at mouse LPA2 receptor expressed in HeLa cells assessed as inhibition of LPA-induced calcium mobilization pretreated for 15 mins followed by LPA stimulation by FLIPR analysis
Measurement: IC50 = 2.042 nM (pChEMBL 8.6899995803833)
Descriptors: MW 653.71, ALogP 3.8, HBA 12, HBD 2, PSA 147.47, QED 0.29
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC[C@@H](NC(=S)Nc3ccccc3)C2)nc1
InChIKey: RURNFMSWOBQBQV-CYBMUJFWSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 45.9 nM (pChEMBL 7.340000152587891)
Descriptors: MW 377.5, ALogP 1.29, HBA 5, HBD 3, PSA 100.35, QED 0.69
Compound (SMILES): NC(=O)c1cc(-c2ccc(F)cc2)c2ccc(CNCC(F)(F)F)cc2n1
InChIKey: NEOUIASYWBDWHR-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at PXR (unknown origin)
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 377.34, ALogP 3.79, HBA 3, HBD 2, PSA 68.01, QED 0.67
Compound (SMILES): CN1CCC(N(CCCN)C(=O)[C@H]2O[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)CC1
InChIKey: CYZOLNVYTJFHLM-CMCWBKRRSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 513.6, ALogP -0.7, HBA 12, HBD 4, PSA 173.81, QED 0.32
Compound (SMILES): CN(Cc1ccncc1)c1ncnc2[nH]c(-c3ccc(CO)cc3)cc12
InChIKey: KOTRVAMMDDKVHE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 345.41, ALogP 3.15, HBA 5, HBD 2, PSA 77.93, QED 0.58
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(Cl)c(C(=O)Nc4ccc(F)cc4)c3)nc3c2cnn3C2CCOCC2)n[nH]1
InChIKey: JWODVWOSUKHGSK-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using TK peptide as substrate incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 264.1 nM (pChEMBL 6.579999923706055)
Descriptors: MW 576.04, ALogP 5.61, HBA 9, HBD 4, PSA 134.67, QED 0.19
Compound (SMILES): CCOP(=O)(OCC)C(Nc1nncs1)c1ccc(OCc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)c(OC)c1
InChIKey: ZVCIGFZJQSFSGN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by DTNB based Ellman's method
Measurement: IC50 = 3365 nM (pChEMBL 5.46999979019165)
Descriptors: MW 625.62, ALogP 6.34, HBA 12, HBD 1, PSA 126.69, QED 0.15
Compound (SMILES): CC(C)(Oc1cccc(C2CCCN(C(=O)OCC3CCCCC3)C2)c1)C(=O)O
InChIKey: DPYJZJDKDKILKG-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of beta-catenin/BCL9 protein-protein interaction in Wnt-dependent human HCT-116 cells assessed as reduction in Axin2 expression level by qRT-PCR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.52, ALogP 4.82, HBA 4, HBD 1, PSA 76.07, QED 0.74
Compound (SMILES): Cc1cc(N)nc(-c2c(Cl)cc3c(N4CCNC[C@@H]4C)nc(OC[C@@H]4CCCN4C)nc3c2F)c1C(F)(F)F
InChIKey: XPOSONRWHCKUDU-GJZGRUSLSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of wild-type GDP-bound biotinylated-KRAS (unknown origin) assessed as suppression of SOS1-mediated nucleotide exchange by measuring reduction in KRAS-RAF RBD complex formation preincubated for 60 mins followed by SOS1 addition and further incubated for 60 mins and subsequent addition of KRAS-RAF RBD mixture measured after 30 to 60 mins by FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 568.02, ALogP 4.66, HBA 8, HBD 2, PSA 92.43, QED 0.43
Compound (SMILES): C#CCCC1(CCOc2ccc(CNc3nc(NCC4(N)CC4)nc4c3cnn4C)cc2Cl)N=N1
InChIKey: CMQXENABWJZPPM-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 494, ALogP 3.88, HBA 10, HBD 3, PSA 127.63, QED 0.33
Compound (SMILES): Cc1ccc(OCCNCCCF)c(F)c1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC(F)(F)F
InChIKey: VDHHNYKYQYVKKQ-CRICUBBOSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells assessed as downregulation of ERaplha by multiplexed assay
Measurement: IC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 495.54, ALogP 5.84, HBA 3, HBD 2, PSA 40.29, QED 0.29
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC[C@@H](NC(=O)Nc3ccccc3F)C2)nc1
InChIKey: JCECPTHRURCVHN-LLVKDONJSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 23.3 nM (pChEMBL 7.630000114440918)
Descriptors: MW 379.42, ALogP 1.27, HBA 5, HBD 3, PSA 117.42, QED 0.74
Compound (SMILES): COc1cccc(-c2cccc(Nc3nc(NCCN)nc4c3cnn4C)c2)c1
InChIKey: KYTLYDWYJOSGIH-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 1062 nM (pChEMBL 5.96999979019165)
Descriptors: MW 389.46, ALogP 3.15, HBA 8, HBD 3, PSA 102.91, QED 0.45
Compound (SMILES): CCOc1ncccc1-c1ccc(N2CCN(C(=O)c3ccc(Cl)cc3C(F)(F)F)C[C@H]2CC)c(C(=O)NCCNC)c1
InChIKey: LSQCQZGUVZRQPB-JOCHJYFZSA-N
Target: Adrenocorticotropic hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01718
Assay: Displacement of [[125I]-Tyr23]-ACTH (1-39) from human MC2R incubated for 1.5 hrs by Topcount scintillation counting method
Measurement: Ki = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 618.1, ALogP 5.51, HBA 6, HBD 2, PSA 86.8, QED 0.29
Compound (SMILES): Cc1ccc(C(C)(C)C)cc1Nc1nc(C(=O)NS(=O)(=O)N(C)C)co1
InChIKey: LJBQOGPXGDQSHL-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human whole blood assessed as inhibition of IL-1beta production pretreated with LPS for 3 hrs followed by incubation with compound for 0.5 hrs and later incubated with ATP for 1.5 hrs by AlphaLISA assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 380.47, ALogP 2.56, HBA 6, HBD 2, PSA 104.54, QED 0.83
Compound (SMILES): Cc1ccc(OCCNCCCF)cc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC(F)(F)F
InChIKey: GDFODPGZJWMOLV-IQGLISFBSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: ERalpha Binding Assay: The ability of compounds to bind to isolated Estrogen Receptor Alpha Ligand binding domain (ER alphaLBD (GST)) was assessed in competition assays using a LanthaScreen Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) detection end-point. For the LanthaScreen TR-FRET endpoint, a suitable fluorophore (Fluormone ES2, ThermoFisher, Product code P2645) and recombinant human Estrogen Receptor alpha ligand binding domain, residues 307-554 (expressed and purified in-house) were used to measure compound binding. The assay principle is that ER alpha-LBD (GST) is added to a fluorescent ligand to form a receptor/fluorophore complex. A terbium-labelled anti-GST antibody (Product code PV3551) is used to indirectly label the receptor by binding to its GST tag, and competitive binding is detected by a test compound's ability to displace the fluorescent ligand, resulting in a loss of TR-FRET signal between the Tb-anti-GST antibody and the tracer. The assay was performed as follows with all reagent additions carried out using the Beckman Coulter BioRAPTR FRD microfluidic workstation:1. Acoustic dispense 120 nL of the test compound into a black low volume 384 well assay plates.2. Prepare 1× ER alpha-LBD/Tb-antiGST Ab in ES2 screening buffer and incubate for 15 minutes.3. Dispense 6 μL of the 1× AR-LBD/Tb-anti-GST Ab reagent into each well of the assay plate followed by 6 μL of Fluorophore reagent into each well of the assay plate4. Cover the assay plate to protect the reagents from light and evaporation, and incubate at room temperature for 4 hours.5. Excite at 337 nm and measure the fluorescent emission signal of each well at 490 nm and 520 nm using the BMG PheraSTAR.Compounds were dosed directly from a compound source microplate containing serially diluted compound (4 wells containing 10 mM, 0.1 mM, 1 μM and 10 nM final compound respectively) to an assay microplate using the Labcyte Echo 550. The Echo 550 is a liquid handler that uses acoustic technology to perform direct microplate-to-microplate transfers of DMSO compound solutions and the system can be programmed to transfer multiple small nL volumes of compound from the different source plate wells to give the desired serial dilution of compound in the assay which is then back-filled to normalise the DMSO concentration across the dilution range.
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 477.55, ALogP 5.7, HBA 3, HBD 2, PSA 40.29, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)cc1
InChIKey: PYUKJNGCYVMNAJ-ZOBUZTSGSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibition constant preincubated for 15 mins and measured by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 38.5 nM (pChEMBL 7.420000076293945)
Descriptors: MW 426.56, ALogP 0.72, HBA 5, HBD 4, PSA 130.39, QED 0.34
Compound (SMILES): CC(C)CC1(CCOc2cc(Cl)cc(CC(=O)O)c2)CCN(c2nc3ccc(Cl)cc3s2)CC1
InChIKey: WTRKBMOSZADWDF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma (182 to 505 residues) expressed in CHO-K1 cells co-transfected with GAL4 and pGluc reporter gene plasmid assessed as receptor transactivation incubated for 24 to 28 hrs by luciferase reporter gene assay
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 521.51, ALogP 7.33, HBA 5, HBD 1, PSA 62.66, QED 0.32
Compound (SMILES): CN(C)S(=O)(=O)Nc1ccc(NCC2CCCO2)nc1Nc1ccc2[nH]nnc2c1
InChIKey: WMHVUKOICBIIMZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) using SGRGK(Ac)GGK(Ac)GLGK(Ac) GGAK(Ac)RHRK-biotinylated peptide as substrate incubated for 60 mins by alpha screen assay
Measurement: IC50 = 8420 nM (pChEMBL 5.079999923706055)
Descriptors: MW 432.51, ALogP 1.91, HBA 8, HBD 4, PSA 137.16, QED 0.42
Compound (SMILES): CC1(COc2ccc(Nc3ncc(C(F)(F)F)c(N[C@H]4CC[C@@H](O)CC4)n3)cc2)COC1
InChIKey: RRANDNHQYJZJJN-FZNQNYSPSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 D835Y mutant (unknown origin)
Measurement: IC50 = 9.79 nM (pChEMBL 8.010000228881836)
Descriptors: MW 452.48, ALogP 4.37, HBA 7, HBD 3, PSA 88.53, QED 0.57
Compound (SMILES): O=C(c1ccccc1)N1CCN(c2nnc(Cc3ccccc3)c3ccccc23)CC1
InChIKey: VVVOXIMEZCMSSA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) by FRET assay
Measurement: IC50 = 114.62 nM (pChEMBL 6.940000057220459)
Descriptors: MW 408.5, ALogP 4.18, HBA 4, HBD 0, PSA 49.33, QED 0.51
Compound (SMILES): CCOP(=O)(OCC)C(Nc1ccccc1C(F)(F)F)c1ccc(OCc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)c(OC)c1
InChIKey: KXDQPAPDYNGFQI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by DTNB based Ellman's method
Measurement: IC50 = 4927 nM (pChEMBL 5.309999942779541)
Descriptors: MW 685.61, ALogP 8.51, HBA 9, HBD 1, PSA 100.91, QED 0.1
Compound (SMILES): Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3ccc(C(=O)NO)cc3)s2)n1
InChIKey: UAEQCSXHYDCDJO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length C-terminal 6His/FLAG-tagged human recombinant HDAC1 (1 to 482 residues) purified as tubulin complex expressed in Sf9 cells using ZMAL as fluorogenic substrate incubated for 90 mins by microplate reader analysis
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 429.53, ALogP 2.99, HBA 8, HBD 3, PSA 117.1, QED 0.23
Compound (SMILES): CC(=O)N1CCC(Nc2cc3c(cn2)C2(CC2)CN(C[C@H](O)CN2CCc4ccccc4C2)C3=O)CC1
InChIKey: GIIXXTIREUPXSF-XMMPIXPASA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using H4(1-21)S1ac as substrate preincubated for 15 mins followed by substrate addition and measured for 60 mins by scintillation counting analysis
Measurement: IC50 = 32.7 nM (pChEMBL 7.489999771118164)
Descriptors: MW 503.65, ALogP 2.41, HBA 6, HBD 2, PSA 89.01, QED 0.63
Compound (SMILES): CCN1CCC[C@@H](Nc2cc(C)c(-c3ccc(C#N)cc3O)nn2)C1.O=CO
InChIKey: AEVGCUPGIBWAQT-XFULWGLBSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human whole blood assessed as reduction in IL-1beta release preincubated with compound for 3 hrs followed by nigericin stimulation and measured after 1 hrs by AlphaLISA assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 337.43, ALogP 2.93, HBA 6, HBD 2, PSA 85.07, QED 0.89
Compound (SMILES): CCN(CC)CCCNc1cc2nc(/C=C/c3ccc(C(C)C)cc3)n(Cc3cccc(Br)c3)c(=O)c2cc1F
InChIKey: SNHQVYACCUJHMV-DTQAZKPQSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: Inhibition of BLM (unknown origin) assessed as ATP hydrolysis using 5'-biotin-labeled duplex forked-DNA as substrate incubated for 10 mins in presence of ATP by luciferase assay
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 605.6, ALogP 7.78, HBA 5, HBD 1, PSA 50.16, QED 0.17
Compound (SMILES): CN1CCC=C(c2n[nH]c3c(Cl)cc(F)cc23)C1
InChIKey: LBFGAEZHJXZHFC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at RLuc-fused 5-HT2A (unknown origin) expressed in HEK293T cells co-transfected with mVenus-fused beta arrestin-2/GRK2 assessed as beta arrestin-2 recruitment incubated for 30 mins using coelenterazine h as a substrate by BRET assay
Measurement: EC50 = 165.2 nM (pChEMBL 6.78000020980835)
Descriptors: MW 265.72, ALogP 3.07, HBA 2, HBD 1, PSA 31.92, QED 0.86
Compound (SMILES): Cc1c(OCCN2CC(CF)C2)ccc(F)c1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1C[C@H](C)C(=O)O
InChIKey: JFQOQCQVFRGWOZ-QLPUUCHCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells assessed as downregulation of ERaplha by multiplexed assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 511.61, ALogP 4.95, HBA 4, HBD 2, PSA 68.8, QED 0.43
Compound (SMILES): CCN(CC)C(=O)c1ccc2c(c1)nc(Cc1ccc(OC(=O)N(C)C)cc1)n2CCC(C)C
InChIKey: SKPVSXMCZMZIKN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Pseudo-irreversible inhibition of human BChE using butyrylthiocholine iodide as substrate incubated for 20 mins followed by substrate addition by Ellman's method based UV analysis
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 464.61, ALogP 5.22, HBA 5, HBD 0, PSA 67.67, QED 0.44
Compound (SMILES): CN(CC1CCN(Cc2ccccc2)CC1)c1ncnc2[nH]c(-c3ccc(CO)cc3)nc12
InChIKey: BRILIZSIILQKKP-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of CSF1-induced CSF1R signalling in mouse BMDM cells assessed as reduction in ERK1/2 phosphorylation preincubated for 30 mins followed by CSF1 addition and measured after 10 mins
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 442.57, ALogP 3.86, HBA 6, HBD 2, PSA 81.17, QED 0.45
Compound (SMILES): Nc1nnc(-c2ccccc2O)cc1N1CCCCC1
InChIKey: RJVQZTLPHCJXNB-UHFFFAOYSA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Binding affinity to PBRM1 bromodomain 2 (unknown origin) assessed as dissociation constant by BROMOscan LeadHunter assay
Measurement: Kd = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 270.34, ALogP 2.42, HBA 5, HBD 2, PSA 75.27, QED 0.88
Compound (SMILES): CCOC(=O)CNc1ncnc2sc3c(c12)CCCC3
InChIKey: KUZKNHMNMHRTPV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 291.38, ALogP 2.55, HBA 6, HBD 1, PSA 64.11, QED 0.88