lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2cc(F)c(C3=CCCC3)cc2F)[C@H]1NC(C)=O
InChIKey: JVXBFFCKQLVHFR-ISJGIBHGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/PuertoRico/8/1934 (H1N1) neuraminidase using 2(4-methylurnbellifery1)-a-u-acetyl neuraminic acid sodium salt hydrate (4-MUNANA) as Fluorogenic substrate preincubated for 10 mins followed by substrate addition by fluorescence based microplate reader analysis
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 476.56, ALogP 4.48, HBA 4, HBD 3, PSA 87.66, QED 0.46
Compound (SMILES): COC(=O)C12CC(NC(=O)c3cc4nccc(-c5ccc(OC)c(OC)c5)n4n3)(C1)C2
InChIKey: GEWOYSRXTCFVGW-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of human wild-type CFTR stably expressed in CHO-K1 cells co-expressing halide sensors YFP-H148Q/I152L assessed as CFTR-mediated iodide influx incubated for 10 mins by YFP fluorescence quenching assay
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 422.44, ALogP 2.24, HBA 8, HBD 1, PSA 104.05, QED 0.61
Compound (SMILES): C(=C/c1ccc2[nH]ncc2c1)\CN1CCC(Cc2ccccc2)CC1
InChIKey: OMPCMJFUWAFNPP-QPJJXVBHSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from human GluN2B expressed in mouse L-M(TK-) cell membrane coexpressing GluN1a assessed as inhibition constant measured after 120 mins by competitive binding assay
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 331.46, ALogP 4.53, HBA 2, HBD 1, PSA 31.92, QED 0.74
Compound (SMILES): CCOC(=O)c1cnc(Nc2ccc(C)cc2)nc1NCCCNC(=S)NCCC(=O)O
InChIKey: UHTNZBUIWXYODH-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate in presence of NAD+
Measurement: IC50 = 11640 nM (pChEMBL 4.929999828338623)
Descriptors: MW 460.56, ALogP 2.45, HBA 8, HBD 5, PSA 137.5, QED 0.18
Compound (SMILES): O=C(NC1CCCC1)c1cc(-c2cc(O)c3cccnc3c2)on1
InChIKey: NQEWZQIZAUEGOY-UHFFFAOYSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Inhibition of MLLT1 YD domain (unknown origin) assessed as disruption of histone peptide binding using histone peptide as substrate by HTRF assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 323.35, ALogP 3.27, HBA 5, HBD 2, PSA 88.25, QED 0.77
Compound (SMILES): COc1ccc(C(=O)N2CCN(C(=O)/C=C/c3ccc4c(c3)OC(F)(F)O4)CC2)cn1
InChIKey: DJVBUFYGWREFQM-XVNBXDOJSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at human GPR183 expressed in CHO-K1 cells co-expressing Gqi5 assessed as inhibition of 7alpha,25-OHC induced calcium mobilization incubated for 30 mins by FLIPR Calcium 6 dye based assay
Measurement: IC50 = 20.7 nM (pChEMBL 7.679999828338623)
Descriptors: MW 431.4, ALogP 2.41, HBA 6, HBD 0, PSA 81.2, QED 0.69
Compound (SMILES): NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccc(/N=N\c3ccccc3)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: UENYJBNYNBUBSV-JFGZPOIZSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human V1a receptor transfected in HEK293 cells incubated for 1 hr by IP-one HTRF assay
Measurement: EC50 = 1439 nM (pChEMBL 5.840000152587891)
Descriptors: MW 1188.36
Compound (SMILES): Nc1cncc(-c2cc(N)c3cnc(Nc4cnn(C5CC5)c4)nc3c2)c1
InChIKey: CLNFVCGVOXIZHV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) using myelin basic protein as substrate incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 33.2 nM (pChEMBL 7.480000019073486)
Descriptors: MW 358.41, ALogP 3.13, HBA 8, HBD 3, PSA 120.56, QED 0.48
Compound (SMILES): COc1cccc(-c2csc(NC(=O)CSc3nc4nccnc4c(=O)n3CCc3ccccc3)n2)c1
InChIKey: BZYLCFSUBYDFRN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O00443
Assay: Inhibition of PI3KC2alpha deltaN domain (unknown origin) preincubated for 5 mins followed by substrate addition and measured after 20 mins in the presence of 10 uM ATP by ADP-Glo reagent based Ultra-Glo luciferase assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 530.64, ALogP 4.29, HBA 10, HBD 1, PSA 111.89, QED 0.22
Compound (SMILES): CC(C)[C@H](NC(=O)c1cccs1)C(=O)Nc1ncco1
InChIKey: WOXQABQAUNWRLJ-JTQLQIEISA-N
Target: Heat shock 70 kDa protein 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMV8
Assay: Inhibition of HspA1A (unknown origin) by FP assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 293.35, ALogP 2.13, HBA 5, HBD 2, PSA 84.23, QED 0.88
Compound (SMILES): O=C(O)c1nccn1CCNS(=O)(=O)c1ccccc1
InChIKey: RHGJKIRGHRFSBW-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of NDM-1 (1 to 270 residues) (unknown origin) expressed in Escherichia coli Transetta (DE3) using FC5 as fluorescence substrate preincubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 295.32, ALogP 0.56, HBA 5, HBD 2, PSA 101.29, QED 0.81
Compound (SMILES): COc1ccc(S(=O)(=O)NCCSC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c([N+](=O)[O-])c1
InChIKey: NUWDRGOGLZOYEY-BGIGGGFGSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal 6His-tagged SARS-CoV nsp14 extracted from Escherichia coli
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 541.57, ALogP -0.34, HBA 14, HBD 4, PSA 217.85, QED 0.15
Compound (SMILES): O=C(/C=C/c1cc(O)ccc1O)Nc1ccc(NC(=O)c2ccc(O)cc2)cc1
InChIKey: VDVKBWZCWJLHNQ-KGVSQERTSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Inhibition of wildtype alpha-synuclein (unknown origin) aggregation expressed in Escherichia coli BL21 (DE3) cells assessed as decrease in relative fluorescence intensity incubated for 72 hrs by ThT dye based fluorescence spectrophotometric analysis relative to control
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 390.4, ALogP 3.71, HBA 5, HBD 5, PSA 118.89, QED 0.34
Compound (SMILES): CCCN1CCN(c2ccc3c(c2)C(N(C)C(=O)/C=C/c2ccccc2)CCC3)CC1
InChIKey: MYSZLXOHEWPTDC-NTCAYCPXSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-ditolylguanidine from human sigma 2 receptor/TMEM97 transfected in HEK293 cells assessed as inhibition constant in the presence of (+)-pentazocine by competition binding assay
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 417.6, ALogP 4.77, HBA 3, HBD 0, PSA 26.79, QED 0.63
Compound (SMILES): O=C(O)c1ncsc1CCc1ccc(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIKey: LFQHRDHHJCJJNJ-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of NDM-1 (1 to 270 residues) (unknown origin) expressed in Escherichia coli Transetta (DE3) using FC5 as fluorescence substrate preincubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 475.61, ALogP 7.01, HBA 3, HBD 1, PSA 50.19, QED 0.25
Compound (SMILES): CCOc1cncc(-c2ccc(NC(=O)C(CC)c3cncc(NS(=O)(=O)C4CC4)n3)nc2)n1
InChIKey: ZSNCBTJYLAEAJR-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 483.55, ALogP 2.76, HBA 9, HBD 2, PSA 148.95, QED 0.44
Compound (SMILES): CO[C@H]1CC[C@H](NC(=O)c2cc(-n3ccnc3)cc3[nH]cnc23)CC1
InChIKey: IGLNIEHUUPOREK-MQMHXKEQSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 using epslon-NAD as substrate and measured for 1 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 339.4, ALogP 2.44, HBA 5, HBD 2, PSA 84.83, QED 0.76
Compound (SMILES): N#Cc1ccc(C(Cc2ccc(O)cc2)n2cncn2)cc1
InChIKey: KVRUGXIHJIZHLZ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 2.897 nM (pChEMBL 8.539999961853027)
Descriptors: MW 290.33, ALogP 2.69, HBA 5, HBD 1, PSA 74.73, QED 0.8
Compound (SMILES): COc1ccc(-c2onc(C(=O)Nc3c(C)n(C)n(-c4ccccc4F)c3=O)c2C)c(C)c1
InChIKey: PUEGOUZDMYDGCG-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase SMURF1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCE7
Assay: Inhibition of SMURF1 (unknown origin) assessed as self-ubiquitination by TR-FRET/biochemical assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 450.47, ALogP 4.16, HBA 7, HBD 1, PSA 91.29, QED 0.49
Compound (SMILES): CCc1cc(-c2ccncc2)cc(CC)c1Nc1cccc(CN2CCCOCC2)c1C(=O)O
InChIKey: DYKGFUNWMFFSJF-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (unknown origin)
Measurement: IC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 459.59, ALogP 5.54, HBA 5, HBD 2, PSA 74.69, QED 0.46
Compound (SMILES): O=C(O)c1cc(Cl)c2cccc(NS(=O)(=O)c3ccccn3)c2n1
InChIKey: SJMAMUVOWFLONY-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of C-terminal 6His-tagged full length NDM-1 (unknown origin) expressed in Escherichia coli BL21-DE3 using nitrocefin as substrate incubated for 15 mins followed by substrate addition by absorbance based microplate reader analysis
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 363.78, ALogP 2.78, HBA 5, HBD 2, PSA 109.25, QED 0.74
Compound (SMILES): O=C(Nc1cccc2ncn(Cc3ccncc3F)c(=O)c12)c1cc(Cl)c(O)c(Cl)c1
InChIKey: LWANNXQSAIMSBU-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 459.26, ALogP 4.24, HBA 6, HBD 2, PSA 97.11, QED 0.48
Compound (SMILES): O=C1NC(NC2COCCOC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: GHQYHWMWJLSKRP-ACAGNQJTSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.4, ALogP 1.13, HBA 7, HBD 2, PSA 84.84, QED 0.8
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)[I+]c1ccccc1-2
InChIKey: CUHWHUAWZJTFAE-UHFFFAOYSA-N
Target: G-protein coupled receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P46089
Assay: Agonist activity at human GPR3 expressed in HEK293 cells assessed as increase in cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 324.1, ALogP -0.3, HBA 2, HBD 0, PSA 43.14, QED 0.35
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2ccc(S(=O)(=O)N(C)C)cc2)s1
InChIKey: HJWXJXKGRXNVSW-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 433.52, ALogP 2.42, HBA 8, HBD 1, PSA 114.38, QED 0.63
Compound (SMILES): CC1CCN(Cc2ccc3nc(CNC(=O)c4cc(=O)n5ccccc5n4)cn3c2)CC1
InChIKey: ZWGXWWAWQDIQRL-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 430.51, ALogP 2.5, HBA 7, HBD 1, PSA 84.01, QED 0.53
Compound (SMILES): CC(C)(C(=O)N1CCOCC1)c1ccc2c(-c3ccc(F)cc3)cc(C(N)=O)nc2c1
InChIKey: YWXCRRUERVFVAY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Negative allosteric modulation at human mGluR2 receptor stably expressed in DHFR null CHO cells co-expressing Galpha16 assessed as effect on intracellular calcium flux measured after 5 min by Fluo-4AM dye based FLIPR analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 421.47, ALogP 3.28, HBA 4, HBD 1, PSA 85.52, QED 0.7
Compound (SMILES): CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc(-c2scnc2C)cc1OCCCCCNC(=O)c1ccc(C(=O)Nc2cccc(Nc3cc(-c4c[nH]c5ccccc45)ncn3)c2)cc1)C(C)(C)C
InChIKey: MVFLGUXXBCPPSA-LQGPBPIKSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TBX8
Assay: Binding affinity to full length wild type human PI5P4Kgamma assessed as dissociation constant by KINOMEscan KdELECT assay
Measurement: Kd = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 1019.24
Compound (SMILES): CCC(C(=O)Nc1ccc2nn(C)cc2c1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(C(F)(F)F)nn2)cc1=O
InChIKey: YXQQDNTZJAXMNL-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition Assay: The factor XIa inhibition of the substances according to the invention is determined using a biochemical test system which utilizes the reaction of a peptidic factor XIa substrate to determine the enzymatic activity of human factor XIa. Here, factor XIa cleaves from the peptic factor XIa substrate the C-terminal aminomethylcoumarin (AMC), the fluorescence of which is measured. The determinations are carried out in microtitre plates.Test substances are dissolved in dimethyl sulphoxide and serially diluted in dimethyl sulphoxide (3000 μM to 0.0078 μM; resulting final concentrations in the test: 50 μM to 0.00013 μM). In each case 1 μl of the diluted substance solutions is placed into the wells of white microtitre plates from Greiner (384 wells). 20 μl of assay buffer (50 mM of Tris/HCl pH 7.4; 100 mM of sodium chloride; 5 mM of calcium chloride; 0.1% of bovine serum albumin) and 20 μl of factor XIa from Kordia (0.45 nM in assay buffer) are then added successively. After 15 min of incubation, the enzyme reaction is started by addition of 20 μl of the factor XIa substrate Boc-Glu(OBzl)-Ala-Arg-AMC dissolved in assay buffer (10 μM in assay buffer) from Bachem, the mixture is incubated at room temperature (22° C.) for 30 min and fluorescence is then measured (excitation: 360 nm, emission: 460 nm).
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 585.97, ALogP 5.25, HBA 9, HBD 1, PSA 108.86, QED 0.28
Compound (SMILES): N/C(=N\c1ccc(C(F)(F)F)cc1)N1CCN(c2cnc(-c3cccc(Cl)c3Cl)c(N)n2)CC1
InChIKey: QILUOHHIIJJVFS-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric Inhibition of H2N-LN(pY)IDLDLV(dPEG8)LST(pY)ASINFQKASINFQK-amide-activated SHP2 (unknown origin) using DiFMUP as substrate pretreated with enzyme for 1 hr followed by substrate addition and measured after 20 mins by fluorescence based analysis
Measurement: IC50 = 92.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 510.35, ALogP 4.82, HBA 5, HBD 2, PSA 96.66, QED 0.39
Compound (SMILES): CN(c1ccc(Cl)cc1)c1ccnc(Nc2ccc(C(=O)Nc3nc4c(C(N)=O)cccc4[nH]3)cc2)n1
InChIKey: JKAXXNVLUPIPLQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) by Z'-Lyte kinase assay
Measurement: IC50 = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 512.96, ALogP 4.87, HBA 7, HBD 4, PSA 141.92, QED 0.24
Compound (SMILES): CCOc1ccc(-c2ccc(-c3nnn[nH]3)cc2)cc1
InChIKey: WBKMWISZCKFISY-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of XOR (unknown origin) using xanthine as substrate incubated for 3 mins followed by xanthine addition by spectroscopy based analysis
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 266.3, ALogP 2.93, HBA 4, HBD 1, PSA 63.69, QED 0.79
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3cc(C)sc3n1)n2CC1CCNCC1
InChIKey: OAGQPQPMAVXHST-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of recombinant MBP-tagged full length human THP1 using L-Trp as substrate assessed as formation of 5-HTP by measuring fluorescent property
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.53, ALogP 1.51, HBA 9, HBD 2, PSA 102.01, QED 0.5
Compound (SMILES): CC(C)(C(=O)Nc1ccc(-c2cncc(C3CC3)n2)cn1)c1ccnc(NS(=O)(=O)C2CC2)n1
InChIKey: YHRBYUHVHMYQEX-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 479.57, ALogP 3.03, HBA 8, HBD 2, PSA 139.72, QED 0.5
Compound (SMILES): CS(=O)(=O)c1cccc(-c2cnc3[nH]nc(-c4cc(F)cc(NC(=O)Nc5cncnc5)c4)c3c2)c1
InChIKey: OEHGEOWDIWFUCT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of human recombinant N-terminal His-tagged PAK4 kinase domain (300 to 591 residues) expressed in Escherichia coli BL21(DE3) preincubated with enzyme for 15 mins followed by ATP addition and measured after 60 mins by Z'-Lyte assay
Measurement: IC50 = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 503.52, ALogP 4.27, HBA 7, HBD 3, PSA 142.62, QED 0.33
Compound (SMILES): CCC(C)N1c2ccccc2C(=O)N(C)c2cnc(Nc3ccc(C(=O)N4CCC(N5CCN(C)CC5)CC4)cc3OC)nc21
InChIKey: ACWOMSOYIIVIRV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of ERK5 (unknown origin)
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 612.78, ALogP 4.61, HBA 9, HBD 1, PSA 97.38, QED 0.41
Compound (SMILES): Cc1ccc2c(c1)c(=O)n(-c1ccccc1)c(=S)n2CC(=O)NCCc1ccccc1
InChIKey: GUHXMHJNHRURTA-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of PNP (unknown origin) by fluorescent based microplate reader analysis
Measurement: IC50 = 442 nM (pChEMBL 6.360000133514404)
Descriptors: MW 429.55, ALogP 4.19, HBA 5, HBD 1, PSA 56.03, QED 0.47
Compound (SMILES): Cc1ccc(CCCCCCC[C@H]2N[C@H](CO)[C@@H](O)[C@@H]2O)cc1.Cl
InChIKey: POUGFAVXMNKBGG-LALYEXAHSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P05804
Assay: Inhibition of Escherichia coli beta-glucuronidase assessed as reduction of p-nitrophenol release using p-nitrophenyl-glycoside as substrate by spectrophotometric analysis
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 321.46, ALogP 1.93, HBA 4, HBD 4, PSA 72.72, QED 0.52
Compound (SMILES): Cc1c(-c2ccc3cnc(Nc4ccc5c(c4)C(C)(C)OC5=O)nc3c2)cnc2c1NCCO2
InChIKey: AGUZOOLSSUKXNN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of full-length human GST-tagged HPK1 expressed in baculovirus infected Sf21 insect cells using MBP and ATP as substrate preincubated for 15 mins followed by substrate addition and measured after 120 mins by ADP-Glo reagent based assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 453.5, ALogP 4.95, HBA 8, HBD 2, PSA 98.26, QED 0.42
Compound (SMILES): Nc1cc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)cc(Oc2cccnc2)c1
InChIKey: ODZPKVAISZKCGI-UHFFFAOYSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P62509
Assay: Inverse agonist activity at Gal4-tagged mouse ERR-gamma LBD transfected in HEK293T cells co-expressing FR-luc assessed as inhibition of transcriptional activity incubated for 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 5120 nM (pChEMBL 5.289999961853027)
Descriptors: MW 447.5, ALogP 5.56, HBA 6, HBD 2, PSA 95.06, QED 0.33
Compound (SMILES): CCCCc1nc2c(N)nc3ccsc3c2n1CCCCCN
InChIKey: VXMRUBSRPNRLRS-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK-Blue hTLR7 cells by reporter gene assay
Measurement: EC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 331.49, ALogP 3.7, HBA 6, HBD 2, PSA 82.75, QED 0.62
Compound (SMILES): COc1cnc(Nc2ccc(C(=O)N3CCNCC3)cn2)nc1-c1ccc2ncsc2c1.Cl
InChIKey: ORPCWNSTRKFQLV-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of DYRK2 (unknown origin) incubated for 120 mins in presence of 33P-ATP
Measurement: IC50 = 8519 nM (pChEMBL 5.070000171661377)
Descriptors: MW 447.52, ALogP 2.95, HBA 9, HBD 2, PSA 105.16, QED 0.48
Compound (SMILES): O=C(Nc1ccc(C(=O)Nc2ccc(C(=O)Nc3ccc(S(=O)(=O)O)c4cc(S(=O)(=O)O)cc(S(=O)(=O)O)c34)cc2)cc1)Nc1ccc(C(=O)Nc2ccc(C(=O)Nc3ccc(S(=O)(=O)O)c4cc(S(=O)(=O)O)cc(S(=O)(=O)O)c34)cc2)cc1
InChIKey: VNPQLQQGQYADEZ-UHFFFAOYSA-N
Target: Metalloproteinase inhibitor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35625
Assay: Binding affinity to FLAG-tagged human TIMP3 expressed in HEK293 cells assessed as dissociation constant
Measurement: Kd = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 1269.25
Compound (SMILES): COc1cccc(C2CC(Cc3cccs3)=NN2C(=O)CCl)c1OC
InChIKey: FVNLPFDDZZPEHX-UHFFFAOYSA-N
Target: YAP1-TEAD4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P46937
Assay: Inhibition of GST-tagged TEAD4 (217 to 434 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells/FAM-labelled YAP1 (60 to 99 residues)(unknown origin) protein-protein interaction preincubated for 24 hrs at 4 degree C with TEAD4 followed by fluorescent labelled YAP1 addition by fluorescence polarization assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 378.88, ALogP 3.88, HBA 5, HBD 0, PSA 51.13, QED 0.72
Compound (SMILES): CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1cccn1C
InChIKey: OXIDWSAFNKKQPK-GDNBJRDFSA-N
Target: Histone acetyltransferase KAT8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7Z6
Assay: Inhibition of N-terminal 6His tagged KAT8 (173 to 458 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using biotinylated histone H4 peptide and [3H]Acetyl-CoA as substrates preincubated for 20 mins followed by substrate addition and measured after 4 hrs by MicroBeta microplate counter analysis
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 309.33, ALogP 2.53, HBA 4, HBD 1, PSA 74.9, QED 0.89
Compound (SMILES): COCC[N+]1=C(/C=C/C=C2/N(CCCCCC(=O)NCCOCCOCCOCCOCCOCCOc3ccccc3-c3cc(NCc4ccc(Cl)cc4OC(C)C)n4ncnc4n3)c3ccc(S(=O)(=O)O)cc3C2(C)CCCS(=O)(=O)O)C(C)(CCCS(=O)(=O)O)c2cc(S(=O)(=O)[O-])ccc21
InChIKey: BNBYSNJFHLCGSP-UHFFFAOYSA-N
Target: G-protein coupled receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P46089
Assay: Total binding affinity to N-terminal 3xHA/Nluc-tagged full-length wild-type human GPR3 expressed in HEK293A cells using furimazine as substrate measured for 3 hrs by NanoBRET assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 1532.24
Compound (SMILES): C[C@H]1CCCN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc([C@]4(c5nncn5C)C[C@@H](C)C4)c2)C3=O)C1
InChIKey: HUOLMBXGHHSYHC-QWQFASRJSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of CBL-B (unknown origin) by FRET assay
Measurement: IC50 <= 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 537.63, ALogP 5.94, HBA 5, HBD 0, PSA 54.26, QED 0.4
Compound (SMILES): COc1cccc(-c2nc(Cc3cccnc3)ccc2OC(F)F)c1
InChIKey: VTBMPQLAKFFMGN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B1 S133D mutant (unknown origin) preincubated for 5 to 10 mins followed by substrate addition and measured for 10 mins by coupled enzyme based fluorescence analysis
Measurement: IC50 = 764 nM (pChEMBL 6.119999885559082)
Descriptors: MW 342.35, ALogP 4.34, HBA 4, HBD 0, PSA 44.24, QED 0.67
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNc1ncc(-c2ccccc2C#N)o1
InChIKey: PZAJWVLKRPVRRW-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human 293-Dual hSTING-R232 cells assessed as IRF3 activation by measuring ISRE-inducible SEAP activity by QUANTI-Blue assay
Measurement: EC50 = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 567.61, ALogP 3.95, HBA 11, HBD 3, PSA 178.91, QED 0.2
Compound (SMILES): COc1cc2c(cc1O)CCn1c-2c(-c2ccc(O)c(O)c2)c2c3cc(O)c(OC)cc3oc(=O)c21
InChIKey: PCWYFKMEMPTOQC-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of N-terminal His6-tagged human recombinant GSK3beta expressed in baculovirus-infected Sf21 cells incubated for 60 mins in presence of ATP by ADP-glo analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 487.46, ALogP 4.48, HBA 9, HBD 4, PSA 134.52, QED 0.22
Compound (SMILES): c1cncc(-c2noc(-c3nc[nH]n3)n2)c1
InChIKey: LAUQCCKKPQGMEY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-tagged PPARalpha in human RPTEC assessed as transcriptional activation incubated for 72 hrs under normoxic condition by luciferase assay
Measurement: EC50 = 3420 nM (pChEMBL 5.46999979019165)
Descriptors: MW 214.19, ALogP 0.92, HBA 6, HBD 1, PSA 93.38, QED 0.68
Compound (SMILES): Cc1cccc(-c2ccc(C(C)C(=O)O)cc2F)c1
InChIKey: KBKWLFSNXVDEST-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2 transfected in Escherichia coli BL21 (DE3) pLysS competent cells using S-tetralol as substrate assessed as inhibition of NADP+ dependent substrate oxidation incubated for 10 mins by fluorescence microplate reader assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 258.29, ALogP 3.99, HBA 1, HBD 1, PSA 37.3, QED 0.9
Compound (SMILES): Cn1ncc2c(NC(C)(C)C)nc(NCC(N)c3ccccc3Br)nc21
InChIKey: AMVNTUWCXDXBDD-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 609 nM (pChEMBL 6.210000038146973)
Descriptors: MW 418.34, ALogP 3.45, HBA 7, HBD 3, PSA 93.68, QED 0.59
Compound (SMILES): CN1C(=O)[C@H](CCc2ccccc2)N(C)C(=O)[C@@H](N2CCCC2=O)Cc2cccc(c2)Oc2cccc(c2)C[C@H]1C(=O)NCC(F)(F)F
InChIKey: UIDYMYDRAMWQDP-CHQNGUEUSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S constitutive proteasome beta-5c subunit
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 664.73, ALogP 4.53, HBA 5, HBD 1, PSA 99.26, QED 0.42
Compound (SMILES): CC1(C)NC(=O)c2ccc(Nc3ncc(-c4nnc(CCl)o4)c(N[C@H](CO)c4ccccc4)n3)cc21
InChIKey: NAHVFXDVONAQHM-LJQANCHMSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of N-terminal GST-tagged human recombinant HPK1 (1 to 346 residues) expressed in baculovirus-infected Sf9 cells using myelin basic protein as substrate by ADP-Glo kinase assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 505.97, ALogP 4.13, HBA 9, HBD 4, PSA 138.09, QED 0.26
Compound (SMILES): CN(C)C(=O)C(CCN1C[C@H](F)C[C@H]1C(=O)NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)(c1ccccc1)c1ccccc1
InChIKey: JXEOKFJSXAQOOQ-NDKRRWIDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR receptor expressed in HEK293T cell membrane assessed as inhibition constant incubated for 60 mins by MicroBeta scintillation counting method
Measurement: Ki = 787 nM (pChEMBL 6.099999904632568)
Descriptors: MW 682.71, ALogP 5.89, HBA 5, HBD 1, PSA 59.13, QED 0.23
Compound (SMILES): CCCCNc1nc2c(NC)ncnc2n1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)C(Br)(Br)P(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: SDCKUMXTLNWEEC-IDTAVKCVSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Binding affinity to recombinant human CD73 expressed in Sf9 cells preincubated for 25 mins and measured after 30 mins by liquid scintillation method
Measurement: Ki = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 748.15, ALogP 1.6, HBA 14, HBD 8, PSA 267.94, QED 0.08
Compound (SMILES): Cc1cccc([C@H]2c3ccsc3CCN2C(=O)CNCC(C)C)n1
InChIKey: OVUGAMKQXDOHDJ-LJQANCHMSA-N
Target: Protein-cysteine N-palmitoyltransferase HHAT (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VTY9
Assay: Inhibition of human recombinant HHAT using SHH-FAM peptide as substrate for 30 mins by acylation coupled lipophilic induction of polarization (acyl-cLIP) assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 343.5, ALogP 3.17, HBA 4, HBD 1, PSA 45.23, QED 0.91
Compound (SMILES): O=C(NCc1cn2cc(CN3CCCC3)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: GINFRRADKZAAPN-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 402.46, ALogP 1.87, HBA 7, HBD 1, PSA 84.01, QED 0.55
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc4c(cc3OC)N(C(=O)CN3CCOCC3)CC4)nc2N1C1CCOCC1
InChIKey: NHRDZMBJEDCSLY-JOCHJYFZSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 1.27 nM (pChEMBL 8.899999618530273)
Descriptors: MW 565.68, ALogP 2.19, HBA 10, HBD 1, PSA 112.6, QED 0.54
Compound (SMILES): Cc1ccc(CNC(=O)c2cnn(Cc3ccc(Cn4cccn4)cc3)c2)c(F)c1
InChIKey: FLXKUVMQIHUOBX-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human PKa using H-D-Pro-Phe-Arg-AFC peptide substrate measured after 60 mins by fluorometric assay
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 403.46, ALogP 3.55, HBA 5, HBD 1, PSA 64.74, QED 0.51
Compound (SMILES): CCCCCCOc1ccc(OC(C)C(=O)Cn2nnc(CCC(=O)O)n2)cc1
InChIKey: YCJGNXVYDRZKAV-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain microsome FAAH using N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide as substrate incubated for 60 mins by RP-HPLC analysis
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 404.47, ALogP 2.69, HBA 8, HBD 1, PSA 116.43, QED 0.48
Compound (SMILES): Cc1nn(CC2CC2)c(C)c1-c1cccc(-c2ccnc3nc[nH]c23)c1
InChIKey: HJSMUNVVSMUXJL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (K57-E168) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by 5-FAM-labeled (+)-JQJ based FP competition assay
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 343.43, ALogP 4.52, HBA 4, HBD 1, PSA 59.39, QED 0.59
Compound (SMILES): O=C(Nc1nc(Cl)c(Cl)cc1F)N1[C@H]2CC[C@@H]1c1ccnc(F)c1C2
InChIKey: LQLUGVGUSHEBDS-JVXZTZIISA-N
Target: G-protein coupled receptor 65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IYL9
Assay: Antagonist activity at recombinant human GPR65 expressed in human 1321N1 cells assessed as reduction in cAMP level incubated for 30 mins by HTRF assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 385.2, ALogP 4.36, HBA 3, HBD 1, PSA 58.12, QED 0.74
Compound (SMILES): O=C(c1ccc(O)c([N+](=O)[O-])c1)n1ccc2cccnc21
InChIKey: MPLHBYUYLVEBRL-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 stably overexpressing in human HEK293 cells assessed as inhibition of 14C-uric acid uptake preincubated for 30 mins followed by substrate addition and measured after 15 mins using 14C-uric acid as substrate by liquid scintillation counting analysis
Measurement: IC50 = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 283.24, ALogP 2.34, HBA 6, HBD 1, PSA 98.26, QED 0.57
Compound (SMILES): CCOC(=O)c1ccc(Cn2cc(-c3ccc(Nc4nc(Oc5c(C)cc(C#N)cc5C)c5sccc5n4)cc3)nn2)cc1
InChIKey: HMYVDIONXIUCOP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase incubated for 1 hrs in presence of biotin-labeled dNTPs by ELISA assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 601.69, ALogP 7.2, HBA 11, HBD 1, PSA 127.84, QED 0.17
Compound (SMILES): Cc1cccc2c1OC1(C=C2)CCNCC1
InChIKey: LGQAAJLYGRSHPX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Partial agonist activity at human 5-HT2CR expressed in human Flp-In-T-REx-293 cells assessed as increase in calcium flux incubated for 60 mins followed by incubation for 30 mins in dark by Flou-4 dye based FLIPR assay
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 215.3, ALogP 2.52, HBA 2, HBD 1, PSA 21.26, QED 0.72
Compound (SMILES): CCNc1ccc(F)c(Nc2c(CC)cccc2CC)n1
InChIKey: VBIVDKTYUCQLLC-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase PptT (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: O33336
Assay: Inhibition of Mycobacterium tuberculosis H37Rv PptT by BpsA-coupled assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 287.38, ALogP 4.52, HBA 3, HBD 2, PSA 36.95, QED 0.82
Compound (SMILES): COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@H]2COC3(CC3)C2)s1
InChIKey: DUKDMORSWLGMLN-GFCCVEGCSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 473.94, ALogP 3.92, HBA 9, HBD 1, PSA 108.35, QED 0.54
Compound (SMILES): Cc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C)N2CC(F)(F)F)cc1OCCNCCCF
InChIKey: NODYJIOXWJBFFN-IQGLISFBSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) by LanthaScreen TR-FRET competitive binding assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 477.55, ALogP 5.7, HBA 3, HBD 2, PSA 40.29, QED 0.31
Compound (SMILES): C[C@](O)(Cn1cc(C#N)c2cc(F)ccc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: MRIUEMOWTKOKFW-FQEVSTJZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at CMV-tagged full length wild type human AR expressed in HEK293 cells co-transfected with GRE-LUC and CMV-renilla LUC assessed as inhibition of R1881-induced receptor transactivation measured after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 430.36, ALogP 3.93, HBA 5, HBD 2, PSA 101.84, QED 0.61
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2cccc(N(C)C)c2)s1
InChIKey: OHWCLJNSLDPKDS-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 369.45, ALogP 3.24, HBA 7, HBD 1, PSA 80.24, QED 0.74
Compound (SMILES): COc1cnc(Cl)c(F)c1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@@H]2CC[C@@H](O)C2)s1
InChIKey: VZPADPWXORWKQU-GHMZBOCLSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 479.92, ALogP 3.65, HBA 9, HBD 2, PSA 119.35, QED 0.51
Compound (SMILES): CN(C)C[C@@H](O)Cn1c2ccccc2c2ccccc21
InChIKey: PRJKISUGFXPPMT-CYBMUJFWSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibition of phosphotidylserine liposome-stimulated Dynamin 1 (unknown origin) GTPase activity by malachite green assay
Measurement: IC50 = 56300 nM (pChEMBL 4.25)
Descriptors: MW 268.36, ALogP 2.72, HBA 3, HBD 1, PSA 28.4, QED 0.79
Compound (SMILES): O=c1[nH]c(=O)n(COCc2ccccc2)c(Sc2c(F)cccc2F)c1C1CC1
InChIKey: RPDZPMDUMKHQHH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase assessed as inhibition of biotin deoxyuridine triphosphate incorporation into protein
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 416.45, ALogP 4.02, HBA 5, HBD 1, PSA 64.09, QED 0.59
Compound (SMILES): COc1cc2nn(CC(=O)N3CCOCC3)cc2cc1NC(=O)c1cccc(C(F)F)n1
InChIKey: SKWDOWYVGZFBQX-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST-tagged recombinant human FLT3 (564 to end residues) expressed in Sf21 cells using biotinylated-Ahx-GGEEEEYFELVKKKK peptide as substrate preincubated for 15 mins followed by substrate/ATP addition measured after 60 mins by TR-FRET assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 445.43, ALogP 2.49, HBA 7, HBD 1, PSA 98.58, QED 0.63
Compound (SMILES): C[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C#N)CC(N)=O)c1ccccc1
InChIKey: MELWUIOZDXGTQK-QEJZJMRPSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant AEP (unknown origin) using Z0AAn-Rh110 as peptide substrate measured for 15 to 30 mins by fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 342.4, ALogP 0.66, HBA 4, HBD 2, PSA 116.29, QED 0.79
Compound (SMILES): Cn1ncc2c(NCc3ccc(F)cc3F)nc(NCC(N)c3ccccc3)nc21
InChIKey: XFZGLBYEYFXORS-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 423.9 nM (pChEMBL 6.369999885559082)
Descriptors: MW 409.44, ALogP 3.37, HBA 7, HBD 3, PSA 93.68, QED 0.43
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1ccc(CNc2ccc(C(=O)Nc3cccc(OP(=O)(O)O)c3)cc2CC2CCCCC2)cc1
InChIKey: YUQYPQXQWDNWSB-UHFFFAOYSA-N
Target: Protein phosphatase 1D (SINGLE PROTEIN), Homo sapiens
UniProt: O15297
Assay: Inhibition of recombinant human Wip1 (1 to 420 residues) using human ATM phosphopeptide (AFEEG-pS-QSTTIGY) as substrate incubated for 7 mins by Bio-mol green assay
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 648.1, ALogP 8.05, HBA 5, HBD 5, PSA 136.99, QED 0.1
Compound (SMILES): O=C(O)CCc1cccc(-c2cccc(Cl)c2-c2ccc3c(c2)CCO3)c1
InChIKey: ZHSCATRTCNDAOF-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from FABP4 (unknown origin) assessed as inhibition constant by fluorescence based analysis
Measurement: Ki = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 378.86, ALogP 5.63, HBA 2, HBD 1, PSA 46.53, QED 0.63
Compound (SMILES): COC(=O)/C=C/C(=O)Nc1cccc(OCCCCSC(=S)N2C(C)CCCC2C)c1
InChIKey: GGSCJBNFQGTHFK-OUKQBFOZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by DTNB reagent based Ellman's method
Measurement: IC50 = 16520 nM (pChEMBL 4.78000020980835)
Descriptors: MW 464.65, ALogP 4.79, HBA 6, HBD 1, PSA 67.87, QED 0.24
Compound (SMILES): O=C1Nc2ccccc2/C1=C\c1ccc(C(=O)O)cc1
InChIKey: YILTUWKDVMACDH-UKTHLTGXSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim-1 activity (unknown origin) by Eurofins radiometric assay
Measurement: IC50 = 2740 nM (pChEMBL 5.559999942779541)
Descriptors: MW 265.27, ALogP 2.88, HBA 2, HBD 2, PSA 66.4, QED 0.82
Compound (SMILES): C[C@@H]1COCCN1c1cc(N2CCOC[C@@H]2C)nc2sc(-c3nccs3)nc12
InChIKey: TYKIHOZLMCHMJV-OLZOCXBDSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Mus musculus
UniProt: Q9JLN9
Assay: Inhibition of mTOR in TSC1 knockout mouse MEF cells assessed as reduction in phosphorylated S6 level at serine 240/244 residues incubated for 2 hrs by Hoechst/Alexa Fluor 647 staining based analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 417.56, ALogP 3.27, HBA 9, HBD 0, PSA 63.61, QED 0.65
Compound (SMILES): COc1cccc2oc3c(c12)CCN(CC(=O)Nc1ccc(C(=O)NO)cc1)C3
InChIKey: IWDOETADEGIOAS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using fluorogenic Boc-Lys (aetyl)-AMC as substrate preincubated for 10 mins followed by substrate addition measured after 2 hrs by measuring fluorescence intensity using multimode microplate reader
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 395.42, ALogP 2.56, HBA 6, HBD 3, PSA 104.04, QED 0.45
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc3c(c2O)C=CC(C)(C)O3)cc1OCCCN1CCN(C)CC1
InChIKey: HDECFBLJXBVMQG-RMKNXTFCSA-N
Target: Hypoxia-inducible factor 1-alpha inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWT6
Assay: Inhibition of HIF-1 alpha transcriptional activity in human U-251 cells incubated for 24 hrs under hypoxia condition by luciferse reporter assay
Measurement: IC50 = 5190 nM (pChEMBL 5.289999961853027)
Descriptors: MW 492.62, ALogP 4.5, HBA 7, HBD 1, PSA 71.47, QED 0.31
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNc1ncc(-c2cccc(OC(F)(F)F)c2)o1
InChIKey: YREPAWBBDLKBKG-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human 293-Dual hSTING-R232 cells assessed as IRF3 activation by measuring ISRE-inducible SEAP activity by QUANTI-Blue assay
Measurement: EC50 = 472 nM (pChEMBL 6.329999923706055)
Descriptors: MW 626.6, ALogP 4.98, HBA 11, HBD 3, PSA 164.35, QED 0.16
Compound (SMILES): O=C(NC1CC1)c1ccc(-c2cc3cccnc3[nH]2)cc1
InChIKey: YUMFFFVALDBPKP-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin) using MBP substrate incubated for 2 hrs by ADP-Glo kinase function assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 277.33, ALogP 3.12, HBA 2, HBD 2, PSA 57.78, QED 0.77
Compound (SMILES): CC(C)(C)c1n[nH]c2c1[C@@H](O)[C@H](n1nnc3ccccc31)[C@@H](c1ccccc1Cl)N2
InChIKey: FZJUTQQVRVQVMO-GUDVDZBRSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Chaperone activity at GCase N370S GBA mutant in patient derived fibroblast cells using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate incubated for 5 days by fluorescence based analysis
Measurement: EC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 422.92, ALogP 4.55, HBA 6, HBD 3, PSA 91.65, QED 0.44
Compound (SMILES): CCOc1ccc2c(-c3ccc(C(=O)O)c(C(C)C)c3)ncnc2c1
InChIKey: NWXLOTLDKWYYDP-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RR4
Assay: Inhibition of CaMKK2 (161 to 449 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) star cells incubated for 20 mins in presence of kinase tracer 236 by TR-FRET
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 336.39, ALogP 4.52, HBA 4, HBD 1, PSA 72.31, QED 0.74
Compound (SMILES): CCc1ccc(NC(=O)c2ccc(NC(=O)CN3C(=O)S/C(=C/c4ccccc4)C3=O)cc2)cc1
InChIKey: RVLALJWSKFSDIG-XQNSMLJCSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR-2 kinase activity using poly(Glu-Tyr) at 4:1 ratio as substrate incubated for 60 mins by ELISA
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 485.57, ALogP 5.18, HBA 5, HBD 2, PSA 95.58, QED 0.45
Compound (SMILES): CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)CC)[C@@H](C)CC
InChIKey: AEUCBRGUPBWIKN-KCTNEBGASA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of N-terminal His tagged recombinant human PTP1B expressed in Escherichia coli using pNPP as substrate assessed as substrate hydrolysis
Measurement: IC50 = 3887 nM (pChEMBL 5.409999847412109)
Descriptors: MW 1741.15
Compound (SMILES): Clc1ccc(C(c2cc3ccccc3o2)n2cncn2)cc1
InChIKey: GYAAFXVTMGPMOL-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 199.99 nM (pChEMBL 6.699999809265137)
Descriptors: MW 309.76, ALogP 4.32, HBA 4, HBD 0, PSA 43.85, QED 0.57
Compound (SMILES): Cc1cc(-c2nc3ccccc3n2C[C@@H]2CCCN(C(=O)[C@H]3CC[C@@H](N)CC3)C2)cn(C)c1=O
InChIKey: NNXNRLWJLCBTNY-SJBKTWHCSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 461.61, ALogP 3.47, HBA 6, HBD 1, PSA 86.15, QED 0.64
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)[C@@H]3CCN(c4ccc5ncc(-c6ccccn6)n5n4)C3)cc2C(F)(F)F)CC1
InChIKey: WYCSRUVPJUYDGP-OAQYLSRUSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET (unknown origin)
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 564.62, ALogP 4.02, HBA 8, HBD 1, PSA 81.9, QED 0.38
Compound (SMILES): Cc1c2ccc(N(C)c3ccnc(Nc4ccc(C(=O)Nc5nc6c(C(N)=O)cccc6[nH]5)c(Cl)c4)n3)cc2nn1C
InChIKey: NTRILMYKFBMEBC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) by Z'-Lyte kinase assay
Measurement: IC50 = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 581.04, ALogP 5.06, HBA 9, HBD 4, PSA 159.74, QED 0.2