lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)c1cc(S(F)(F)(F)(F)F)cc(NS(=O)(=O)c2cc(Br)ccc2O)c1O
InChIKey: PUYSPWVTNKPCJD-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of FITC-labelled DEEEIDVVSVE from N-terminal SUMO-fused 6His-tagged WDR5 (unknown origin) (22 to 334 residues) expressed in Escherichia coli BL21(DE3) shaken for 2 mins and incubated for 60 mins by fluorescence polarization assay
Measurement: Kd = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 548.33, ALogP 4.72, HBA 6, HBD 3, PSA 120.77, QED 0.37
Compound (SMILES): CNC(=O)c1ccc(-c2cnc3ncn(C(C)c4cc5cccnc5cc4F)c3n2)cc1F
InChIKey: HOVCQSQEJCDJRA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met kinase (unknown origin) assessed as decrease in phosphorylation of TK substrate-biotin peptide preincubated for 5 to 10 mins followed by ATP addition measured after 30 mins by HTRF assay
Measurement: EC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 444.45, ALogP 4.29, HBA 6, HBD 1, PSA 85.59, QED 0.45
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc(-c2cc(C(=O)NCCc3cc(C(=O)NO)no3)no2)cc1
InChIKey: RHGZKRZZDBBXMP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full length C-terminal His/FLAG tagged human HDAC1 (1 to 482 residues) expressed in baculovirus infected sf9 insect cells using p53 (379 to 382 residues) derived fluorogenic peptide RHKKAc as substrate preincubated for 5 to 10 mins followed by substrate addition and further incubated for 2 hrs by fluorescence assay
Measurement: IC50 = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 457.44, ALogP 2.77, HBA 9, HBD 4, PSA 168.82, QED 0.31
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC1=O
InChIKey: MEYDZVUYZBGLKB-DGYQUFSYSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Inhibition of LAP binding to human integrin alphavbeta8 receptor after 1 hr by solid-phase binding assay
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 1006.17
Compound (SMILES): O=C1N[C@H](c2cncc(C#Cc3ccccc3)c2)[C@@H](c2cccc(F)c2F)O1
InChIKey: YEASXMGLJOAINW-NHCUHLMSSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5A transfected in HEK293 cells assessed as potentiation of L-glutamate-induced calcium release incubated for 10 mins by FLIPR assay
Measurement: EC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 376.36, ALogP 4.28, HBA 3, HBD 1, PSA 51.22, QED 0.68
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)CN)C(C)C)CNC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: OFYAIKHWMVEMJU-NWHYMTRRSA-N
Target: Receptor-histidine kinase AgrC (SINGLE PROTEIN), Staphylococcus aureus
UniProt: O07911
Assay: Inhibition of AgrC in mid-exponential phase Staphylococcus aureus RN6390B assessed as beta-lactamase activity incubated for 80 mins by spectrophotometric method
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 861.95, ALogP -6.22, HBA 13, HBD 13, PSA 371.47, QED 0.07
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1ccc(C(=O)O)c(NC(=O)c2cc(Br)cc(Br)c2O)c1
InChIKey: QEHZNDMAHDMWKB-UHFFFAOYSA-N
Target: Neurotrypsin (SINGLE PROTEIN), Homo sapiens
UniProt: P56730
Assay: Inhibition of human neurotrypsin
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 568.61, ALogP 5.77, HBA 4, HBD 4, PSA 115.73, QED 0.31
Compound (SMILES): COc1ccc(N(C)C(=O)NCCCn2cncc2C)cc1OC
InChIKey: SJODAGDDGSTWGV-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of recombinant human N-terminal His6-tagged glutaminyl cyclase (Ala33 to Leu361 residues) expressed in baculovirus infected Sf21 insect cells using H-Gln-AMC hydrobromide as substrate measured in presence of pGAPase by fluorometric assay
Measurement: IC50 = 78.7 nM (pChEMBL 7.099999904632568)
Descriptors: MW 332.4, ALogP 2.44, HBA 5, HBD 1, PSA 68.62, QED 0.79
Compound (SMILES): COc1ccc(CN2CCC(Nc3nc(Nc4ccc(NC(=O)CCCCCCC(=O)NO)cc4)nc4cc(OC)c(OC)cc34)CC2)cc1
InChIKey: YCEGYFYGGNMXMU-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using Arg-His-Lys-Lys (Ac) as substrate incubated for 2 hrs by fluorescence assay
Measurement: IC50 = 2.57 nM (pChEMBL 8.59000015258789)
Descriptors: MW 685.83, ALogP 6.26, HBA 11, HBD 5, PSA 159.2, QED 0.05
Compound (SMILES): Cc1c(C(=O)N2CC3CC(C2)N3C2CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: SURNJESQISXODD-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 379.42, ALogP 0.58, HBA 7, HBD 1, PSA 91.53, QED 0.72
Compound (SMILES): CCCc1c2c(nc3c1c(C#N)cn3C1CCCCC1)CCC2=O
InChIKey: XXDAIJUNVXYBCP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RT using 17-mer DNA/Alexa Fluor 488 5'-end labeled DNA/Alexa Fluor 555-aha-dUTP as primer/template/substrate preincubated for 10 mins followed substarte addition measured after 30 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 321.42, ALogP 4.49, HBA 4, HBD 0, PSA 58.68, QED 0.84
Compound (SMILES): Cc1ccc(OCc2ccc(C(=O)O)cc2)c(-c2ccccc2)c1
InChIKey: CZJISVOVARFHLM-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Agonist activity at human Gal4-DBD fused RXRbeta LBD expressed in HEK293T cells after 12 to 14 hrs by luciferase reporter gene assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 318.37, ALogP 4.94, HBA 2, HBD 1, PSA 46.53, QED 0.72
Compound (SMILES): O=C(COc1ccccc1Cl)Nc1cc(-c2ncco2)ccc1C(=O)O
InChIKey: JHEAYWJWHSNDPB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TD43
Assay: Inhibition of Flag-tagged TRPM4 (unknown origin) expressed in HEK293 cells assessed as reduction in intracellular Na+ influx after 45 mins by ANG2 dye-based fluorescence assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 372.76, ALogP 3.71, HBA 5, HBD 2, PSA 101.66, QED 0.68
Compound (SMILES): Clc1ccc2c(c1)CCc1cccnc1C2=C1CCN(CC2CCCCC2)CC1
InChIKey: PEPNEROFUKNVQJ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from N-terminal HA-tagged H1R (unknown origin) expressed in HEK293T cells measured after 4 hrs by microbeta scintillation counting method
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 407, ALogP 6.31, HBA 2, HBD 0, PSA 16.13, QED 0.58
Compound (SMILES): Cc1nnc([C@]23CCCC(C)(C)[C@@H]2CCc2cc(C(C)C)c(O)c(O)c23)o1
InChIKey: IVDBMLJJYGKQOM-KSFYIVLOSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human N-terminal TEV protease cleavage site-fused-His6-tagged FPPS expressed in Escherichia coli BL21 (DE3) using GPP and IPP as substrate preincubated for 30 mins followed by substrate addition by continuous spectrophotometric assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 370.49, ALogP 4.97, HBA 5, HBD 2, PSA 79.38, QED 0.73
Compound (SMILES): N=C(N)NC(=O)c1nc(-c2cc3cc(Cl)ccc3o2)c(N)nc1N
InChIKey: XXUHULBINIOYER-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human kidney uPA using fluorogenic Z-Pyr-Gly-Arg-MCA as substrate measured after 15 mins by fluorometric analysis
Measurement: Ki = 578 nM (pChEMBL 6.239999771118164)
Descriptors: MW 345.75, ALogP 1.33, HBA 7, HBD 5, PSA 169.93, QED 0.34
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2cccc(C(=O)OC)c2)o1
InChIKey: LYUSSQBZTIEMCI-GOSISDBHSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 459.5, ALogP 2.58, HBA 7, HBD 3, PSA 138.18, QED 0.1
Compound (SMILES): CCNC(=O)c1cc2c(-c3cc(CO)ccc3Oc3c(C)cccc3C)cn(C)c(=O)c2[nH]1
InChIKey: LZHRLADPTKPWDL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal His6 tagged BRD4 BD2 (352 to 457) residues expressed in Escherichia coli BL21(DE3) cells after 1 hr by TR-FRET assay
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 445.52, ALogP 4.18, HBA 5, HBD 3, PSA 96.35, QED 0.41
Compound (SMILES): NC(=S)c1cccc(-c2cn(CCCC(F)(F)F)c3cc(CNCc4cccnc4)ccc23)c1
InChIKey: NVTYWEYUJSMCHY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 482.58, ALogP 5.97, HBA 4, HBD 2, PSA 55.87, QED 0.29
Compound (SMILES): Cc1ncnc2c1ncn2CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: ZIGXJMPYQWGEJE-LOSJGSFVSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 595.68, ALogP 2.48, HBA 10, HBD 2, PSA 173.45, QED 0.17
Compound (SMILES): O=C(CN1C(=O)CNC1=O)Nc1ccc(Cl)c(S(=O)(=O)C2CCCCC2)c1
InChIKey: QXOMMPDENZHKKX-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of Alexa Fluor 488-labeled ligand from FLAG-6His-Tev-fused ATAD2 (981 to 1121 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 413.88, ALogP 1.94, HBA 5, HBD 2, PSA 112.65, QED 0.72
Compound (SMILES): Cc1ccc2c(c1)nc(C(O)(c1ccccc1)c1ccccc1)n2C
InChIKey: VRJGYCAOWNKMOW-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 328.42, ALogP 4.17, HBA 3, HBD 1, PSA 38.05, QED 0.61
Compound (SMILES): O=C(NCc1cccc(-c2ccccc2)c1)Nc1ncc([N+](=O)[O-])s1
InChIKey: LLLCBEDEQJMRHG-UHFFFAOYSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: Inhibition of ATG4B (unknown origin) incubated up to 1 hr in presence of fluorescent protein substrate by FRET-based-LC3 cleavage assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 354.39, ALogP 4.04, HBA 5, HBD 2, PSA 97.16, QED 0.53
Compound (SMILES): CSc1nnc(O)n1-c1ccc(Cl)cc1Cl
InChIKey: JAVTZTQSYPCSJV-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Inhibition of human TLR8 expressed in HEK-Blue cells assessed as inhibition of R848-induced NF-kappaB activation measured after 24 hrs by quanti-blue based SEAP reporter gene assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 276.15, ALogP 3, HBA 5, HBD 1, PSA 50.94, QED 0.86
Compound (SMILES): C1=C(c2c[nH]c3ccccc23)CCN(Cc2cccs2)C1
InChIKey: SLQCIADZTNONHH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human D2S receptor expressed in CHOK1 cell membranes measured after 120 mins
Measurement: Ki = 71.9 nM (pChEMBL 7.139999866485596)
Descriptors: MW 294.42, ALogP 4.52, HBA 2, HBD 1, PSA 19.03, QED 0.75
Compound (SMILES): CCN1C(=O)CC(SC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CC(=O)O)N(C)C(=O)[C@@H](NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(C)=O)C(C)C)C(C)C)C(N)=O)C1=O
InChIKey: PVKGVSGXVAFAPX-NWBDSZONSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 9.62 nM (pChEMBL 8.020000457763672)
Descriptors: MW 2617.03
Compound (SMILES): CNc1nc(Nc2cnc(C#N)c(OCC3CCNCC3)c2)ncc1-c1cnn(C)c1
InChIKey: IAEXNCVNSYCXEU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant human N-terminal GST-tagged CHK1 (M1 to T476 residues) expressed in baculovirus infected insect cells using biotin-labelled STK substrate-1 as substrate incubated for 60 mins by HTRF assay
Measurement: IC50 = 6.44 nM (pChEMBL 8.1899995803833)
Descriptors: MW 419.49, ALogP 2.31, HBA 10, HBD 3, PSA 125.6, QED 0.53
Compound (SMILES): Cc1cc(O)cc2oc(=O)c(C(=O)CCN(C)C)cc12.Cl
InChIKey: XODYJMHJENHBHN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using p-tyramine as substrate preincubated for 60 mins followed by substrate addition and measured after 30 mins by horse-radish peroxidase-coupled amplex red reagent-based fluorescence spectrophotometric method
Measurement: IC50 = 3660 nM (pChEMBL 5.440000057220459)
Descriptors: MW 275.3, ALogP 1.94, HBA 5, HBD 1, PSA 70.75, QED 0.68
Compound (SMILES): C=CC(=O)Nc1ccc(NC(=O)c2n[nH]cc2NC(=O)c2c(Cl)cccc2Cl)cc1.O=C(O)C(F)(F)F
InChIKey: FKYIWXDKIAXIGL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 14/Cyclin-Y (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8ND76
Assay: Inhibition of recombinant GST-tagged human full length CDK14/cyclin Y (2 to end residues) preincubated for 30 mins by Lantha screen eu binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 444.28, ALogP 4.35, HBA 4, HBD 4, PSA 115.98, QED 0.42
Compound (SMILES): CC(C)(C)OC[C@@H](NS(=O)(=O)c1ccccc1)C(=O)NCC(=O)NCc1ccc(C(=N)N)cc1
InChIKey: KZMQPYPNZPVYQF-LJQANCHMSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human f10a
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 489.6, ALogP 0.87, HBA 6, HBD 5, PSA 163.47, QED 0.23
Compound (SMILES): O=C(Nc1cc2[nH]cnc2cc1N1CCC(CO)CC1)c1cnn2cccnc12
InChIKey: ZJRJENCIESBXJL-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human recombinant full length His6-tagged IRAK4 expressed in baculovirus expression system using H-KKARFSRFAGSSPSQSSMVAR as substrate incubated for 90 mins by fluorescence polarisation assay
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 391.44, ALogP 2.07, HBA 7, HBD 3, PSA 111.44, QED 0.49
Compound (SMILES): CCCCCCCCCCCc1ccc(S(=O)(=O)C2C3CCC(N3)C2NCc2ccc3ccccc3c2)cc1
InChIKey: ZBQSISLVDGBAKM-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin 2 using fluorescently labeled peptide substrate by fluorescence method
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 546.82, ALogP 7.35, HBA 4, HBD 2, PSA 58.2, QED 0.2
Compound (SMILES): COc1ccccc1C1CCN(c2nc(C3CC3)nc3ccc(N4CCC(O)CC4)cc23)CC1
InChIKey: KQOJNRJDNGMXQW-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Allosteric modulation of human GFP-fused PK-tagged Gq-coupled NTR1 expressed in CHOK1 cells assessed as induction of NT (8 to 13) peptide-mediated beta-arrestin recruitment measured after 90 mins by pathhunter assay
Measurement: EC50 = 6720 nM (pChEMBL 5.170000076293945)
Descriptors: MW 458.61, ALogP 4.86, HBA 6, HBD 1, PSA 61.72, QED 0.59
Compound (SMILES): C#CCN(C)Cc1ccc(Cl)cc1
InChIKey: BOVOUAAQVSTIKY-UHFFFAOYSA-N
Target: Pyrroline-5-carboxylate reductase 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P32322
Assay: Inhibition of 6x-His-tagged and SUMO tagged human PYCR1 expressed in Escherichia coli BL21 (DE3) cells assessed as reduction in NADH oxidation incubated for 1 hr
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 193.68, ALogP 2.4, HBA 1, HBD 0, PSA 3.24, QED 0.67
Compound (SMILES): O=C(O)/C=C/c1ccc(/C(=C(\c2ncc(C(F)(F)F)cc2Cl)C2CCC2)c2ccc(N3CCOCC3)cc2)cc1
InChIKey: AOILVSCVARXPFJ-APVGTODLSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells in phenol red free RPMI medium containing 5% charcoal-stripped FBS incubated for 4 hrs by IRDye 800CW/DRAQ5 dye based in-cell Western assay
Measurement: EC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 569.02, ALogP 7.45, HBA 4, HBD 1, PSA 62.66, QED 0.3
Compound (SMILES): COc1ccc(-c2c(Nc3cccnc3)[nH]c3c(-c4ccccc4)c(-c4ccccc4)nn3c2=O)cc1
InChIKey: KHCUVONMIHQJGQ-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 485.55, ALogP 6.17, HBA 6, HBD 2, PSA 84.31, QED 0.29
Compound (SMILES): CN(C)C(=O)Oc1ccc([C@@H](N)CCOc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: GOSXKRPAAGKWBF-KRWDZBQOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse brain acetylcholinesterase by Ellman's method
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 359.38, ALogP 3.12, HBA 6, HBD 1, PSA 107.93, QED 0.6
Compound (SMILES): N=C(N)NCCCC[C@H](N)C(=O)NCCCC[C@H](N)C(=O)N[C@@H](CCN)C(=O)N1CCNC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: GRIDKNNWOBHJBB-SXYSDOLCSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Inhibition of human biotinylated VEGF-A165 binding to recombinant human NRP1 receptor after 2 hrs by chemiluminescence analysis
Measurement: IC50 = 80500 nM (pChEMBL 4.090000152587891)
Descriptors: MW 684.85, ALogP -4.95, HBA 11, HBD 14, PSA 358.8, QED 0.03
Compound (SMILES): O=C(Nc1ccc2[nH]c(=O)n(O)c(=O)c2c1)c1ccccc1F
InChIKey: YQVFINNCXKEYNX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNase H activity expressed in Escherichia coli using 32P-labeled template 31Trna RNA and DNA oligonucleotide 21P
Measurement: IC50 = 4290 nM (pChEMBL 5.369999885559082)
Descriptors: MW 315.26, ALogP 1.32, HBA 5, HBD 3, PSA 104.19, QED 0.62
Compound (SMILES): Cc1cc2c(cc(C(=O)N[C@H](C)c3ccc([S+]([O-])CC(=O)OC(C)C)cc3)n2C)c(Cl)c1Cl
InChIKey: NNSXFFRIGWVKHF-FJNJALAMSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 500 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 1738 nM (pChEMBL 5.760000228881836)
Descriptors: MW 509.46, ALogP 5.34, HBA 5, HBD 1, PSA 83.39, QED 0.34
Compound (SMILES): COc1ccc2[nH]c(=O)cc(C(=O)Nc3nnc(-c4ccncc4)s3)c2c1
InChIKey: ONJKXZHDPBIRRB-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: Inhibition of recombinant APOBEC3G C321A mutant (unknown origin) expressed in HEK293 cells assessed as reduction in cytosine deaminase activity using 5'-6-FAM and 3'-TAMRA quench molecule tagged cytosine-containing single-stranded DNA substrate incubated for 2 hrs by fluorescence-based assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 379.4, ALogP 2.7, HBA 7, HBD 2, PSA 109.86, QED 0.56
Compound (SMILES): C[C@@H]1CN(c2ccnc3c(F)c(Cl)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1.O=C(O)C(F)(F)F
InChIKey: XGDVLVVBNWPTKA-KZCZEQIWSA-N
Target: 7-alpha-hydroxycholest-4-en-3-one 12-alpha-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNU6
Assay: Inhibition of CYP8B1 in human liver microsomes using 7alpha-hydroxy-4-cholesten-3-one as substrate preincubated followed by substrate addition in presence of NADPH and measured after 45 mins by ESI-MS analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 496.9, ALogP 4.14, HBA 6, HBD 0, PSA 67.15, QED 0.5
Compound (SMILES): CCCCCCC(C)(C)c1cc(OCc2ccccc2)c2c(c1)OC(C)(C)c1cnn(CC)c1-2
InChIKey: VZRONIOXKUYNGW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in HEK293 EBNA cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 613.7 nM (pChEMBL 6.210000038146973)
Descriptors: MW 460.66, ALogP 8.02, HBA 4, HBD 0, PSA 36.28, QED 0.29
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CC5(CNC5)C4)cc3)sc2n1
InChIKey: SFWJLINYXJFWBZ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 407.54, ALogP 2.57, HBA 6, HBD 3, PSA 83.28, QED 0.61
Compound (SMILES): Nc1ncnc2c1ccn2[C@@H]1C[C@H](Sc2ccc(Cl)cc2)[C@@H](O)[C@H]1O
InChIKey: MHLOCKTYXIORPC-CBBWQLFWSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in human Granta-519 assessed as reduction in sDMA production after 3 days by Western blotting analysis
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 376.87, ALogP 2.49, HBA 7, HBD 3, PSA 97.19, QED 0.65
Compound (SMILES): CC(=O)Nc1cccc(-c2cnc3ccc(-c4ccc(S(C)(=O)=O)cc4)nn23)c1
InChIKey: CVDZZKSWOBGDSE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 1082 nM (pChEMBL 5.96999979019165)
Descriptors: MW 406.47, ALogP 3.43, HBA 6, HBD 1, PSA 93.43, QED 0.56
Compound (SMILES): CCn1c(SCCCN2CCC3(CC2)CCN(c2ccccc2OC)CC3)nnc1-c1ccccc1
InChIKey: SCYQZWBAGZNIMS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from recombinant human D3 receptor stably expressed in HEK293 cell membranes measured after 60 mins by scintillation counting analysis
Measurement: Ki = 48.7 nM (pChEMBL 7.309999942779541)
Descriptors: MW 505.73, ALogP 5.84, HBA 7, HBD 0, PSA 46.42, QED 0.27
Compound (SMILES): FC(F)(F)c1cccc(Oc2nc(-c3ccccc3)nc3ccccc23)c1
InChIKey: UURLHJCMTOHEFA-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of GFP-fused human ABCG2 expressed in MDCK2 cells assessed as Hoechst 33342 accumulation preincubated for 30 mins followed by Hoechst 33342 addition by fluorescence assay
Measurement: IC50 = 989 nM (pChEMBL 6)
Descriptors: MW 366.34, ALogP 6.11, HBA 3, HBD 0, PSA 35.01, QED 0.44
Compound (SMILES): C=C1CCC(c2ccc(O)c(/C=N/O)c2)CC1
InChIKey: YCPBHCDBKYITDG-OQLLNIDSSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human GST-tagged estrogen receptor beta ligand binding domain after 1 hr by TR-FRET assay
Measurement: EC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 231.29, ALogP 3.41, HBA 3, HBD 2, PSA 52.82, QED 0.35
Compound (SMILES): NC(=S)c1cccc(-c2cccc3c2ccn3CO)c1
InChIKey: WYYQFXDITFSSBZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 282.37, ALogP 2.89, HBA 3, HBD 2, PSA 51.18, QED 0.73
Compound (SMILES): COc1ncc(-c2cc(OC3CCOC(C)(C)C3)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: LHWJYPWCWCUOCY-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human N-terminal FLAG-tagged full-length p110alpha/human p85alpha expressed in Sf9 insect cells using PIP2 as substrate by kinase-glo assay
Measurement: IC50 = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 570.62, ALogP 5.42, HBA 8, HBD 1, PSA 112.53, QED 0.31
Compound (SMILES): Cl.O=C(O)[C@@H]1CCCN(CCO/N=C/c2ccccc2-c2ccc(F)cc2F)C1
InChIKey: LZIXNZSPFWXFMF-JTZMYIMFSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT-1 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA addition and measured after 4 mins by scintillation counting analysis
Measurement: IC50 = 102.33 nM (pChEMBL 6.989999771118164)
Descriptors: MW 388.41, ALogP 3.78, HBA 4, HBD 1, PSA 62.13, QED 0.45
Compound (SMILES): CCC(C)(C)Nc1cc(-c2ccncc2F)nc2cnccc12
InChIKey: ATBSEYKJNNUJPS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 310.38, ALogP 4.43, HBA 4, HBD 1, PSA 50.7, QED 0.77
Compound (SMILES): COc1cc(/C=C2/SC(Nc3ccc(OS(N)(=O)=O)cc3)=NC2=O)cc(OC)c1OC
InChIKey: WWOUYKDYLNVBGB-MHWRWJLKSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human carbonic anhydrase 4
Measurement: Ki = 42.3 nM (pChEMBL 7.369999885559082)
Descriptors: MW 465.51, ALogP 2.38, HBA 9, HBD 2, PSA 138.54, QED 0.59
Compound (SMILES): C[C@](O)(Cn1ccc2ccc([N+](=O)[O-])cc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: UREUFLLGLJADCO-IBGZPJMESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in HEK293 cells assessed as inhibition of R1881-induced receptor transactivation after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 432.36, ALogP 3.83, HBA 6, HBD 2, PSA 121.19, QED 0.47
Compound (SMILES): O=S(=O)(Oc1ccc(-c2ccc3occc3c2)cc1)c1ccccc1
InChIKey: VCQHLGCTOAQLRE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant N-HA-tagged carbonic anhydrase 2 expressed in HEK293T cells using p-nitrophenyl acetate as substrate measured after 30 mins by colorimetric analysis
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 350.4, ALogP 4.87, HBA 4, HBD 0, PSA 56.51, QED 0.49
Compound (SMILES): Cc1cc(-c2cc(C(=O)N(C)[C@@H]3CCN(C#N)C3)on2)ccn1
InChIKey: GABWQTLYSDVEKK-CYBMUJFWSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 311.35, ALogP 1.67, HBA 6, HBD 0, PSA 86.26, QED 0.8
Compound (SMILES): Cc1c(C(=O)N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: LZEVDHBNPLYLHH-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 551.51, ALogP 1.56, HBA 9, HBD 1, PSA 134.9, QED 0.4
Compound (SMILES): Cc1cccc(C)c1NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CCc1ccc(Cl)cc1
InChIKey: YSILLGLMJMNHQF-UHFFFAOYSA-N
Target: Tumor necrosis factor ligand superfamily member 11 (SINGLE PROTEIN), Homo sapiens
UniProt: O14788
Assay: Binding affinity to human RANKL by surface plasmon resonance analysis
Measurement: Kd = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 474, ALogP 5.74, HBA 2, HBD 3, PSA 73.99, QED 0.31
Compound (SMILES): COc1ccc(N2CCC(c3n[nH]c4c3C(O)(C(F)(F)F)CC(=O)N4)CC2)nn1
InChIKey: XLLBHQLKYHBTNG-UHFFFAOYSA-N
Target: Phosphatidylcholine-sterol acyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04180
Assay: Activation of LCAT in human plasma using [14C]cholesterol as substrate in presence of HDL3 incubated for 16 hrs by Ellman's method
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 412.37, ALogP 1.68, HBA 7, HBD 3, PSA 116.26, QED 0.7
Compound (SMILES): Cc1c(C(=O)N2CCC3(CC2)CC3C(=O)N2CCCCC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: OHWKMBXRTJYKNO-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 463.54, ALogP 1.77, HBA 7, HBD 1, PSA 108.6, QED 0.64
Compound (SMILES): N#Cc1ccc2ccnc(N3CCN(CCCNc4cc(=O)oc5ccccc45)CC3)c2c1
InChIKey: SNJOPDLYIXQGRR-UHFFFAOYSA-N
Target: DNA topoisomerase 4 subunit A (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AFI2
Assay: Inhibition of Escherichia coli ATCC 25922 DNA topoisomerase 4 subunit ParC assessed as reduction in decatenation of kinetoplast DNA incubated for 30 mins by ethidium bromide staining based gel electrophoresis method
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 439.52, ALogP 3.84, HBA 7, HBD 1, PSA 85.4, QED 0.36
Compound (SMILES): COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](NC(=O)c1cnn(-c3cccc(Cl)c3)c1)c1cc-2ccn1
InChIKey: GIJJNSLCZDMWMU-CJAUYULYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human activated factor XI using pyro-Glu-Pro-Arg-pNA as substrate by spectrophotometry
Measurement: Ki = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 573.05, ALogP 6, HBA 7, HBD 3, PSA 127.24, QED 0.28
Compound (SMILES): Fc1ccc(CN2CCC(CNc3nc(-c4ccc(Cl)cc4)c(-c4ccc(Cl)cc4)s3)CC2)c(Cl)c1
InChIKey: ZGYZYFFEQOIELG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using BTCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 560.95, ALogP 8.9, HBA 4, HBD 1, PSA 28.16, QED 0.24
Compound (SMILES): Cn1ncc(Cl)c1-c1cc(C(=O)N[C@@H]2CN[C@H](CC(=O)NCCO)C[C@H]2c2ccc(Cl)c(Cl)c2)oc1Cl
InChIKey: LEXCGNOEXRHSAU-CKFHNAJUSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human Akt1 expressed in Escherichia coli using STK Substrate 2-biotin as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 1.41 nM (pChEMBL 8.850000381469727)
Descriptors: MW 589.31, ALogP 4.04, HBA 7, HBD 4, PSA 121.42, QED 0.32
Compound (SMILES): CC(C)c1ccc(/C=N/c2ccc(-c3nc4ccccc4o3)cc2)cc1
InChIKey: NTAWSOCIXPCIPN-BUVRLJJBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE using acetylthiocholine iodide as substrate after 10 mins measured for every mins by Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 340.43, ALogP 6.37, HBA 3, HBD 0, PSA 38.39, QED 0.4
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)CCc2ccccc21
InChIKey: DWEYACIOYHILCZ-INIZCTEOSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of pDEST8HisGSTTev-tagged human RIP1 (1 to 375 residues) expressed in baculovirus infected insect cells preincubated with enzyme for 1 hr followed by ATP addition and measured after 5 hrs by ADP-Glo kinase assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 375.43, ALogP 2.1, HBA 4, HBD 2, PSA 90.98, QED 0.73
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cccc2[C@@H]2NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)C[C@@H](c3cccc(C(F)(F)F)c3)NC(=O)C/C=C/[C@@H]2C)cc1
InChIKey: UVDCJJYFQUQGOE-VWPFAKDJSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of full length human APE1 assessed as reduction in endonuclease activity by measuring DNA cleavage of abasic sites using 6-FAM labelled two annealed oligonucleotides as AP site mimic substrate by fluorescence-based assay
Measurement: IC50 = 52600 nM (pChEMBL 4.28000020980835)
Descriptors: MW 745.82, ALogP 6.26, HBA 6, HBD 4, PSA 142.16, QED 0.15
Compound (SMILES): CC1=CCC[C@H]2[C@@H](C)[C@@](C)(CC3=C(O)C(=O)C=C(CCCS(=O)(=O)O)C3=O)CC[C@]12C
InChIKey: VTKCOINQQNWHFB-NHBKVQAHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged human PTP1B expressed in Escherichia coli using pNPP substrate assessed as reduction in p-nitrophenol release
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 450.6, ALogP 4.73, HBA 5, HBD 2, PSA 108.74, QED 0.34
Compound (SMILES): Cc1cnc(N(C)C(=O)CCCOc2ccc(Cl)c(C)c2)s1
InChIKey: JHPQZXQCDSBGSL-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: Activation of Tat-mediated HIV1 transcription in HEK293- FlpIn-FM cells harboring LTR driven CBR reporter co-expressing CMV driven CBG reporter assessed as LTR-driven gene expression incubated for 48 hr using Chroma-Glo substrate by luciferase dual reporter cellular assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 338.86, ALogP 4.24, HBA 4, HBD 0, PSA 42.43, QED 0.74
Compound (SMILES): CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCN1CCN(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: JWTAYEULHOKPQE-AKJWTYPSSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]-NMS from human muscarinic M1 receptor expressed in CHO-K9 cells after 3 hrs by microbeta2 scintillation counting method
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 923.17, ALogP 3.1, HBA 11, HBD 7, PSA 221.78, QED 0.07
Compound (SMILES): Cn1ncc(Cl)c1-c1cc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(Cl)cc2)oc1Cl
InChIKey: QVQOFOIQOVRCFZ-XJKSGUPXSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human Akt1 expressed in Escherichia coli using STK Substrate 2-biotin as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 453.76, ALogP 4.52, HBA 5, HBD 2, PSA 72.09, QED 0.61
Compound (SMILES): CC(C)CN1CCc2cccc3[nH]cc(c23)C1c1ccc(/C=C/C(=O)O)cc1
InChIKey: FJOTVKIMZYPXQE-DHZHZOJOSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to recombinant human GST-tagged ERalpha LBD expressed in baculovirus-infected insect cells by lantha screen assay
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 374.48, ALogP 4.87, HBA 2, HBD 2, PSA 56.33, QED 0.63
Compound (SMILES): O=C(/C=C/c1ccccn1)c1ccc2ccccc2c1O
InChIKey: GDSZQAJQGPWCPK-PKNBQFBNSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 expressed in supersomes using 7-ethoxyresorufin as substrate after 35 mins in presence of NADP+ by EROD assay
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 275.31, ALogP 3.84, HBA 3, HBD 1, PSA 50.19, QED 0.58
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)cc(O)c(-c4c(OC)cc5oc(-c6ccc(O)cc6)cc(=O)c5c4O)c3o2)cc1
InChIKey: DBTOGCSZILHERQ-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of human amyloid beta (1 to 40) assessed as reduction in aggregation measured after 24 hrs by ThT fluorescence assay
Measurement: IC50 = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 566.52, ALogP 5.74, HBA 10, HBD 4, PSA 159.8, QED 0.2
Compound (SMILES): Cc1cc(-c2ccccc2)n(C(=O)c2ccccc2S(=O)(=O)NC(C)C)n1
InChIKey: IHLULQPNWKSKNZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as reduction in oxidized TMPD using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by colorimetric assay
Measurement: IC50 = 9240 nM (pChEMBL 5.03000020980835)
Descriptors: MW 383.47, ALogP 3.23, HBA 5, HBD 1, PSA 81.06, QED 0.73
Compound (SMILES): CC(C)(C)c1cc2c(OCCCn3cc(CN(O)C(=O)CCCCCn4cc(CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)nn4)nn3)c(c1)Cc1cc(C(C)(C)C)cc(c1OCCCn1cc(CN(O)C(=O)CCCCCn3cc(CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)nn3)nn1)Cc1cc(C(C)(C)C)cc(c1OCCCn1cc(CN(O)C(=O)CCCCCn3cc(CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)nn3)nn1)Cc1cc(C(C)(C)C)cc(c1OCCCn1cc(CN(O)C(=O)CCCCCn3cc(CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)nn3)nn1)C2
InChIKey: KWUKMWCAXFKKIK-DRUGFRRLSA-N
Target: C-type lectin domain family 4 member M (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2X3
Assay: Inhibition of DC-SIGN extracellular domain (unknown origin) binding to HIV gp120 by surface plasmon resonance analysis
Measurement: IC50 = 37500 nM (pChEMBL 4.429999828338623)
Descriptors: MW 2695.07
Compound (SMILES): Nc1nc2ccc(C(=O)NCCc3cccs3)cc2s1
InChIKey: JQQOSSGHXFZTHS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of Tracer Red from human ERG by fluorescence polarization assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 303.41, ALogP 2.91, HBA 5, HBD 2, PSA 68.01, QED 0.78
Compound (SMILES): CN1c2ccc(OC(=O)NCCCN3CCc4ccccc4C3)cc2CN2CCc3ccccc3C21
InChIKey: BFDIFFSPLPFVDX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 2.5 mins by DTNB reagent based spectrometric method
Measurement: IC50 = 1148.15 nM (pChEMBL 5.940000057220459)
Descriptors: MW 482.63, ALogP 4.73, HBA 5, HBD 1, PSA 48.05, QED 0.53
Compound (SMILES): Cn1c(=O)n(CCCO)c(=O)c2c(Cc3ccc(F)cc3)c(Oc3cccc(OC(F)(F)F)c3)ccc21
InChIKey: OJBWSFBNBSTLHE-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of TRPC5 (unknown origin) expressed in HEK293/TREx cells assessed as reduction in intracellular calcium level measured for 3 mins by fluo4 dye-based fluorescence assay
Measurement: IC50 <= 1 nM (pChEMBL 9)
Descriptors: MW 518.46, ALogP 4.5, HBA 7, HBD 1, PSA 82.69, QED 0.35
Compound (SMILES): COc1cc(CNC(=O)c2ccc3nc(N)sc3c2)cc(OC)c1OC
InChIKey: VSAXNYJAYUJMFU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of Tracer Red from human ERG by fluorescence polarization assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 373.43, ALogP 2.83, HBA 7, HBD 2, PSA 95.7, QED 0.69
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCN(CCCN(C)C)C4=O)cc3n2)cc1Cl
InChIKey: CFCHAWHMZOSJHB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 457.96, ALogP 3.87, HBA 6, HBD 0, PSA 62.55, QED 0.51
Compound (SMILES): c1ccc(C(c2ccccc2)c2nnnn2CCCCN2CCN(c3ncccn3)CC2)cc1
InChIKey: UZMFETDRCQYXIG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]-5-dopamine reuptake in human DAT expressed in HEK293 cells by liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.58, ALogP 3.25, HBA 8, HBD 0, PSA 75.86, QED 0.36
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N2
InChIKey: SVSJASXLAQMOSX-XIQIEEFNSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of recombinant human chymase expressed in Pichia pastoris X-33 cells using NleTDY-pNA as substrate assessed as cleavage of pNA at pH 7.2 and 298 K by spectrophotometry analysis
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 1717.65
Compound (SMILES): O=C(O)c1ccc(COc2ccc(Br)cc2)cc1
InChIKey: SBTXPVSBPVKUCV-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Agonist activity at human Gal4-DBD fused RXRgamma LBD expressed in HEK293T cells after 12 to 14 hrs by luciferase reporter gene assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 307.14, ALogP 3.73, HBA 2, HBD 1, PSA 46.53, QED 0.94
Compound (SMILES): C=CC(=O)Nc1cccc(C(=O)N2CCC(NC(=O)c3n[nH]cc3NC(=O)c3c(Cl)cccc3Cl)CC2)c1.O=C(O)C(F)(F)F
InChIKey: XKBFRDLYPKVXJU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 14/Cyclin-Y (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8ND76
Assay: Inhibition of recombinant GST-tagged human full length CDK14/cyclin Y (2 to end residues) preincubated for 30 mins by Lantha screen eu binding assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 555.42, ALogP 4.13, HBA 5, HBD 4, PSA 136.29, QED 0.33
Compound (SMILES): Cl.NCc1cc(Oc2cccc(C(=O)N3CCc4ccc(Cl)cc43)c2)ncn1
InChIKey: GURCZXCRLDHLGD-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 380.84, ALogP 3.58, HBA 5, HBD 1, PSA 81.34, QED 0.75
Compound (SMILES): O=C1c2cc(-c3ccnc(NC4CCOCC4)n3)ccc2CN1Cc1ccc(Cl)cc1
InChIKey: SVAFUAQPWQKMGZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) using lipid as substrate after 40 mins by ADP-Glo luminescence assay
Measurement: IC50 = 35.6 nM (pChEMBL 7.449999809265137)
Descriptors: MW 434.93, ALogP 4.54, HBA 5, HBD 1, PSA 67.35, QED 0.64
Compound (SMILES): Cc1c(C(=O)N2CCC3(CCCCC3=O)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: DKSAWVWIJRERHE-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 408.46, ALogP 1.88, HBA 7, HBD 1, PSA 105.36, QED 0.7
Compound (SMILES): O=C1Nc2ccccc2/C1=N/Nc1cn[nH]c(=O)c1Cl
InChIKey: KEXPJGYLYUAHBW-UHFFFAOYSA-N
Target: DNA ligase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18858
Assay: Inhibition of human DNA ligase 1 expressed in Escherichia coli BL21 (DE3) cells using nicked DNA as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr
Measurement: IC50 = 13940 nM (pChEMBL 4.860000133514404)
Descriptors: MW 289.68, ALogP 1.19, HBA 5, HBD 3, PSA 99.24, QED 0.72
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)[C@@H](C)O)[C@@H](C)O
InChIKey: LLXDNWHNDKLIMA-XLOQTNDLSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 1816.06
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(OC(C)C)cc21
InChIKey: XRULMOIROLUKAG-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 386.5, ALogP 5.13, HBA 4, HBD 1, PSA 47.28, QED 0.5
Compound (SMILES): FC(F)(F)Oc1ccc2nc(-c3cccc(N4CCc5ccccc5C4)n3)[nH]c2c1
InChIKey: PVORQJIYGNGHOY-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 preincubated with enzyme for 20 mins followed by addition of Rh-EVNLDAEFK-Quencher as substrate measured after 60 mins by FRET assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 410.4, ALogP 5.09, HBA 4, HBD 1, PSA 54.04, QED 0.51