lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1Cc2ccc(Cl)cc2N1
InChIKey: CENVPIZOTHULGJ-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at Luc-fused AhR (unknown origin) transcriptional activity expressed in human LS174T cells incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 25100 nM (pChEMBL 4.599999904632568)
Descriptors: MW 167.59, ALogP 1.83, HBA 1, HBD 1, PSA 29.1, QED 0.63
Compound (SMILES): Nc1nc2ccccc2nc1N1CCCC1
InChIKey: LWWDIFFPFOZSSB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 214.27, ALogP 1.81, HBA 4, HBD 1, PSA 55.04, QED 0.79
Compound (SMILES): O=C(N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)n1cncn1
InChIKey: UIOVHJYJUUSVIG-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH expressed in COS7 cells using anandamide as substrate
Measurement: IC50 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 383.4, ALogP 2.93, HBA 5, HBD 0, PSA 54.26, QED 0.7
Compound (SMILES): COC(=O)C1CCN(C(=O)c2ccc(N(C)Cc3cnc4nc(N)nc(N)c4n3)cc2)CC1
InChIKey: UKCFUFHREWUXJJ-UHFFFAOYSA-N
Target: Pteridine reductase 1 (SINGLE PROTEIN), Leishmania major
UniProt: Q01782
Assay: Inhibition of recombinant Leishmania major PTR1 expressed in Escherichia coli BL21 (DE3) cells using H2B as substrate in presence of cytochrome c and NADPH by envision multilabel reader
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 450.5, ALogP 1.25, HBA 10, HBD 2, PSA 153.45, QED 0.54
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=S)Nc2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)cc1
InChIKey: ZXJGFVGTIKDQMI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 preincubated for 15 mins at room temperature followed by 72 hrs at 4 degC by stopped flow CO2 hydration assay
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 589.65, ALogP 4.15, HBA 7, HBD 5, PSA 171.96, QED 0.14
Compound (SMILES): C[C@H](CS(C)(=O)=O)Nc1ncc2cc(Oc3ccc(F)cc3F)c(=O)n(C)c2n1
InChIKey: DVEYHFXOGUYFBU-SNVBAGLBSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2
Measurement: Kd = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 424.43, ALogP 2.24, HBA 8, HBD 1, PSA 103.18, QED 0.65
Compound (SMILES): O=C(O)c1[nH]c(=O)[nH]c(=O)c1F
InChIKey: SEHFUALWMUWDKS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: PUBCHEM_BIOASSAY: Luminescent counterscreen for inhibitors of the Janus kinase 2 mutant JAK2V617F: dose response cell-based high throughput screening assay for inhibitors of parental Ba/F3 cell viability. (Class of assay: confirmatory) [Related pubchem assays: 1446 (Primary screen.), 1486 (Counterscreen in triplicate.), 1691 (Dose response.)]
Measurement: IC50 = 6871 nM (pChEMBL 5.159999847412109)
Descriptors: MW 174.09, ALogP -1.1, HBA 3, HBD 3, PSA 103.02, QED 0.5
Compound (SMILES): CCc1oc2cc(S(=O)(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)ccc2c1C(=O)c1cc(Br)c(O)c(Br)c1
InChIKey: SXKBTDJJEQQEGE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of recombinant SHP2 (262 to 532 amino acids) (unknown origin) incubated for 1 hr using 10 uM DiFMUP by DiFMUP assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 741.46, ALogP 6.51, HBA 9, HBD 3, PSA 155.67, QED 0.14
Compound (SMILES): O=C(CO)[C@@H](O)[C@H](O)[C@H](O)CO
InChIKey: BJHIKXHVCXFQLS-UYFOZJQFSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 180.16, ALogP -3.38, HBA 6, HBD 5, PSA 118.22, QED 0.3
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCC2CC2)cn1
InChIKey: WIXHEGLMUQGJCC-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 expressed in Escherichia coli by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 349.43, ALogP 3.09, HBA 3, HBD 2, PSA 71.09, QED 0.84
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3O[C@@H]4OCC[C@@H]4[C@H]32)cc1
InChIKey: QWMNYFXRFHGYGS-DDGGWZRMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease I50V mutant using Abz-Thr-Ile-Nle-p-nitro-Phe-Gln-Arg-NH2 as substrate incubated for 5 mins prior to substrate addition measured for 5 mins by fluorescence assay
Measurement: Ki = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 604.72, ALogP 2.77, HBA 9, HBD 2, PSA 132.86, QED 0.38
Compound (SMILES): C=CC(=O)Nc1ccc2c(Nc3cc[nH]n3)nc(-c3ccccc3)nc2c1
InChIKey: DBXZXNJCPSGVAC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of wild type cSrc (251 to 533 residues) (unknown origin) pre-incubated for 30 mins before substrate and ATP addition by HTRF assay
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 356.39, ALogP 3.89, HBA 5, HBD 3, PSA 95.59, QED 0.47
Compound (SMILES): O=C(O)c1nsnc1O
InChIKey: FVZITYNLUYJDOE-UHFFFAOYSA-N
Target: Lactate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q0PJ46
Assay: Inhibition of recombinant Plasmodium falciparum LDH
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 146.13, ALogP -0.06, HBA 5, HBD 2, PSA 83.31, QED 0.58
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: XKMLYUALXHKNFT-UUOKFMHZSA-N
Target: Ras-related protein Rab-7a (SINGLE PROTEIN), Homo sapiens
UniProt: P51149
Assay: Binding affinity to wild-type Rab7 (unknown origin) assessed as equilibrium dissociation constant
Measurement: Kd = 78.14 nM (pChEMBL 7.110000133514404)
Descriptors: MW 523.18, ALogP -2.34, HBA 14, HBD 8, PSA 299.1, QED 0.17
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)CCC(=O)O
InChIKey: YJPIDPAGJSWWBE-FNIAAEIWSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 372.46, ALogP 4.02, HBA 4, HBD 2, PSA 83.83, QED 0.78
Compound (SMILES): O=S(=O)(c1cccc2c(O)nccc12)N1CCCNCC1
InChIKey: ZAVGJDAFCZAWSZ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin)
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 307.38, ALogP 0.92, HBA 5, HBD 2, PSA 82.53, QED 0.86
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)N[C@H]4CC[C@H](N5CCN(CC6CC6)CC5)CC4)cc3OC)nc2N1C(C)C
InChIKey: SXNJFOWDRLKDSF-STROYTFGSA-N
Target: Acyl-CoA dehydrogenase family member 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6JQN1
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 618.83, ALogP 4.27, HBA 9, HBD 2, PSA 106.17, QED 0.4
Compound (SMILES): CCCCCc1ccc(C(=O)N(Cc2ccc(-c3ccc(CC(=O)OC)cc3)cc2)C2CCN(Cc3ncc[nH]3)CC2)cc1
InChIKey: JJVQUUYZGJWBPW-UHFFFAOYSA-N
Target: Plasmepsin 4 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q17SB2
Assay: Inhibition of recombinant Plasmodium falciparum Plasmepsin 4
Measurement: IC50 = 10591 nM (pChEMBL 4.96999979019165)
Descriptors: MW 592.78, ALogP 6.83, HBA 5, HBD 1, PSA 78.53, QED 0.14
Compound (SMILES): O=S(=O)(O)Oc1c[nH]c2ccccc12
InChIKey: BXFFHSIDQOFMLE-UHFFFAOYSA-N
Target: Solute carrier family 22 member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q4U2R8
Assay: TP_TRANSPORTER: inhibition of PAH uptake (PAH: 5 uM, indoxyl sulfate:500 uM) in S2 human-OAT1 expressing cells
Measurement: Ki = 22700 nM (pChEMBL 4.639999866485596)
Descriptors: MW 213.21, ALogP 1.35, HBA 3, HBD 2, PSA 79.39, QED 0.74
Compound (SMILES): O=C1Nc2c(Br)cccc2/C1=C1/Nc2ccc(C(=O)O)cc2/C1=N\O
InChIKey: UHBJSHHMZNYBAE-HQMCVCOQSA-N
Target: Glycogen synthase kinase 3 beta (SINGLE PROTEIN), Sus scrofa
UniProt: B2LUN4
Assay: Inhibition of porcine brain GSK3beta using YRRAAVPPSPSLSRHSSPHQSpEDEEE as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.19, ALogP 3.11, HBA 5, HBD 4, PSA 111.02, QED 0.33
Compound (SMILES): CSc1nc(Cl)c(C=O)c(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: KJYFMIWARJDIAU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant carbonic anhydrase 2 by isothermal titration calorimetry assay
Measurement: Kd = 320 nM (pChEMBL 6.5)
Descriptors: MW 358.83, ALogP 2.06, HBA 7, HBD 2, PSA 115.04, QED 0.36
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2ncnc(Cl)c2[N+](=O)[O-])cc1
InChIKey: DCTSAUVMCCOZNV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant carbonic anhydrase 2 by isothermal titration calorimetry assay
Measurement: Kd = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 329.73, ALogP 1.43, HBA 7, HBD 2, PSA 141.11, QED 0.49
Compound (SMILES): COc1ncnc(NCc2ccc(S(N)(=O)=O)cc2)c1[N+](=O)[O-]
InChIKey: OZWJHSDFZMDTAH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant carbonic anhydrase 2 by isothermal titration calorimetry assay
Measurement: Kd = 56 nM (pChEMBL 7.25)
Descriptors: MW 339.33, ALogP 0.65, HBA 8, HBD 2, PSA 150.34, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccc(CNc2ncnc(NCc3ccccc3)c2[N+](=O)[O-])cc1
InChIKey: NWXVSHBDWSMVNZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant carbonic anhydrase 13 by thermal shift assay
Measurement: Kd = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 414.45, ALogP 2.26, HBA 8, HBD 3, PSA 153.14, QED 0.37
Compound (SMILES): NS(=O)(=O)c1ccc(CNc2nc[nH]c(=O)c2[N+](=O)[O-])cc1
InChIKey: OFSBPMITNGFAFH-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant carbonic anhydrase 13 by thermal shift assay
Measurement: Kd = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 325.31, ALogP -0.06, HBA 7, HBD 3, PSA 161.08, QED 0.51
Compound (SMILES): CSc1nc(Cl)c(C=O)c(NCc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: NPWLBLGDDVPXFE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant carbonic anhydrase 2 by isothermal titration calorimetry assay
Measurement: Kd = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 372.86, ALogP 1.92, HBA 7, HBD 2, PSA 115.04, QED 0.34
Compound (SMILES): COc1ncnc(NCCc2ccc(S(N)(=O)=O)cc2)c1[N+](=O)[O-]
InChIKey: ZIQFGPRCONAHFK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant carbonic anhydrase 2 by isothermal titration calorimetry assay
Measurement: Kd = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 353.36, ALogP 0.7, HBA 8, HBD 2, PSA 150.34, QED 0.54
Compound (SMILES): O=C(CN(CCO)S(=O)(=O)c1ccc(-c2ccccc2)cc1)NO
InChIKey: QQDWEVONJRXVDB-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12 by fluorimetric assay
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 350.4, ALogP 0.84, HBA 5, HBD 3, PSA 106.94, QED 0.51
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)P(=O)(O)O
InChIKey: ZFRNBYWFOLDQKG-FDMHNHSTSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of rabbit lung somatic ACE using FAPGG substrate
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 535.53, ALogP 1.54, HBA 6, HBD 7, PSA 185.29, QED 0.2
Compound (SMILES): CN(C)c1nc2c(Br)c(Br)c(Br)c(Br)c2n1CC(=O)O
InChIKey: PHAOTASRLQMKBE-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of human CK2 alpha' catalytic subunit expressed in Escherichia coli BE21 (DE3) assessed as [33P]gamma-ATP incorporation into RRRADDSDDDDD substrate after 15 mins by scintillation counting
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 534.83, ALogP 4.24, HBA 4, HBD 1, PSA 58.36, QED 0.47
Compound (SMILES): O=C(Nc1ccc(Oc2ccncc2)cc1)Nc1cccc(C(F)(F)F)c1
InChIKey: DDDLGNOZDKDSEG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf (unknown origin)
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 373.33, ALogP 5.54, HBA 3, HBD 2, PSA 63.25, QED 0.63
Compound (SMILES): COc1ccc(-c2nn(C3CCC3)c3ncnc(N)c23)cc1OC
InChIKey: ITOYZJGFTNTKKR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 325.37, ALogP 2.82, HBA 7, HBD 1, PSA 88.08, QED 0.79
Compound (SMILES): CC(C)n1nc(-c2ccc3ncccc3c2)c2c(N)ncnc21
InChIKey: GEZALMMCQYDFML-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 304.36, ALogP 3.2, HBA 6, HBD 1, PSA 82.51, QED 0.61
Compound (SMILES): COc1ccc2c(c1)c(-c1cc3nccnc3[nH]1)cn2C
InChIKey: MIJMZVTYIXYSDK-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQM7
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK2A
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 278.31, ALogP 3.13, HBA 4, HBD 1, PSA 55.73, QED 0.61
Compound (SMILES): O=C(NC1CCN(CC(F)(F)F)CC1)c1ccc(-c2cccc(F)c2)nc1
InChIKey: LPUCBGGXXIUBAZ-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Binding affinity to human HPGDS expressed in Escherichia coli using 1-phenylpyrazole-4-carboxylic acid/6-(3-fluorophenyl)pyridine-3-carboxamide as reporter probe by ligand-observed 1D NMR T1rho binding assay
Measurement: Kd = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 381.37, ALogP 3.64, HBA 3, HBD 1, PSA 45.23, QED 0.82
Compound (SMILES): O=C(NCCO)c1ccc(Cl)cc1
InChIKey: GBARCMIFTACERW-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 199.64, ALogP 1.06, HBA 2, HBD 2, PSA 49.33, QED 0.77
Compound (SMILES): O=C(O)[C@@H]1C[C@H]2C[C@@H](CN3CC(F)(F)C[C@H]3C(=O)O)CC[C@H]2CN1
InChIKey: OXQXJYQSWZFDBB-WJTVCTBASA-N
Target: Glutamate receptor ionotropic, kainate 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13003
Assay: Inhibition of GluK3 (unknown origin)
Measurement: Ki = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 346.37, ALogP 1.26, HBA 4, HBD 3, PSA 89.87, QED 0.71
Compound (SMILES): CC(=O)Oc1c(C)cccc1C(=O)O
InChIKey: XRBMKGUDDJPAMH-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 194.19, ALogP 1.62, HBA 3, HBD 1, PSA 63.6, QED 0.57
Compound (SMILES): CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
InChIKey: OHWCAVRRXKJCRB-CXNFULCWSA-N
Target: Fucose-binding lectin PA-IIL (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HYN5
Assay: Competitive binding affinity to recombinant Pseudomonas aeruginosa PAO1 LecB expressed in Escherichia coli BL21(DE3) incubated for 4 to 8 hrs by fluorescent polarization assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 178.18, ALogP -1.54, HBA 5, HBD 3, PSA 79.15, QED 0.45
Compound (SMILES): COc1ccc(-c2cc3c(C)nc(N)nc3n([C@H]3CC[C@H](OCCO)CC3)c2=O)cn1
InChIKey: XDLYKKIQACFMJG-WKILWMFISA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 425.49, ALogP 2.25, HBA 9, HBD 2, PSA 125.38, QED 0.62
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCSC(C)(C)[C@H]2C(=O)NO)cc1
InChIKey: CYYCSKFJEOSZTF-CYBMUJFWSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against matrilysin (matrix metalloprotease-7).
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.48, ALogP 1.48, HBA 6, HBD 2, PSA 95.94, QED 0.61
Compound (SMILES): O=C(N[C@@H](COc1ccc2[nH]c(=O)[nH]c2c1)c1ccccc1)c1cccn(Cc2ccc(F)c(F)c2)c1=O
InChIKey: GCWCGSPBENFEPE-VWLOTQADSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Kinase Assay: A PDK1 kinase assay was performed as follows. PDK1 (amino acids 51-360) and AKT2 (amino acids 140-467 fused to PIFtide, amino acids EEQEMFRDFDYIADW) were expressed as N-terminally tagged GST fusion proteins in insect cells and purified to greater than 90% homogeneity. PDK1 protein was divided into two fractions, one of which was subsequently dephosphorylated. To generate dephosphorylated PDK1, the PDK1 was reacted with GST-tagged lambda-phosphatase in vitro. GST was subsequently cleaved proteolytically for both phosphorylated and dephosphorylated PDK1. Protein preparations were run on glutathione Sepharose columns to remove GST and GST-tagged lambda-phosphatase, if present. Phosphorylated PDK1 and dephosphorylated PDK1 were verified by mass-spectrometry. Enzyme activity was determined in a coupled PDK1/AKT/FAM-crosstide assay using either phosphorylated or unphosphorylated PDK1 and phosphorylation of FAM-crosstide was determined by standard IMAP protocol (Molecular Devices). For inhibition studies, compounds were titrated 3-fold in DMSO and diluted 40-fold into assay buffer (10 mM Tris HCl pH7.2; 10 mM MgCl2; 0.01% Triton X-100; 1 mM DTT) containing PDK1, AKT2, and FAM-crosstide. (final concentrations: 25 nM un-phosphorylated PDK1 or 0.5 nM phosphorylated PDK1, 30 nM unphosphorylated AKT2, and 100 nM crosstide substrate). The kinase reaction was initiated by adding ATP to a final concentration of 24 μM for both forms of PDK1 and incubated at 25° C. for 30 min. To detect assay product, the kinase reaction was combined with Progressive Binding Solution (1:600 Progressive Binding Reagent, 50% Buffer A, 50% Buffer B, Molecular Devices) in a 1:3 ratio. The mixture was incubated for 2 hours at 25° C. and the plate was scanned on an Analyst AD with excitation at 485 nm and emission at 530 nm.
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 516.5, ALogP 3.89, HBA 5, HBD 3, PSA 108.98, QED 0.29
Compound (SMILES): O=[N+]([O-])c1ccc(SCCCCCCO)c2nonc12
InChIKey: RGXYYAZGELLKDA-UHFFFAOYSA-N
Target: Glutathione S-transferase Mu 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P28161
Assay: Inhibition of GSTM2-2 (unknown origin) using reduced GSH and CDNB as substrate incubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 297.34, ALogP 2.78, HBA 7, HBD 1, PSA 102.29, QED 0.35
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)NCCO)[C@@H](O)[C@H]1O
InChIKey: YLPQAZPIFSHMAY-FLNNQWSLSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human A2B adenosine receptor by cell based assay
Measurement: EC50 = 948 nM (pChEMBL 6.019999980926514)
Descriptors: MW 324.3, ALogP -2.86, HBA 10, HBD 5, PSA 168.64, QED 0.4
Compound (SMILES): C[C@]1(C(=O)O)[C@@H]2CC[C@@H](O2)[C@@]1(C)C(=O)O
InChIKey: NMTNUQBORQILRK-XCVPVQRUSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 214.22, ALogP 0.73, HBA 3, HBD 2, PSA 83.83, QED 0.71
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCO)CC(=O)NO)cc1
InChIKey: IVGHGMHNUBCTDC-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12 by fluorimetric assay
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 304.32, ALogP -0.82, HBA 6, HBD 3, PSA 116.17, QED 0.45
Compound (SMILES): N=C(NO)NCC[C@H](N)C(=O)O
InChIKey: KOBHCUDVWOTEKO-VKHMYHEASA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human recombinant arginase 1 expressed in Escherichia coli BL21 (DE3) assessed as reduction in urea production using L-arginine as substrate in presence of MnSO4 incubated for 60 mins by o-phthaldialdehyde/N-(1-naphthyl)ethylene-diamine dihydrochloride reagent based colorimetric assay
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 176.18, ALogP -1.71, HBA 4, HBD 6, PSA 131.46, QED 0.17
Compound (SMILES): O=C(O)COc1cccc2ccccc12
InChIKey: GHRYSOFWKRRLMI-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 202.21, ALogP 2.3, HBA 2, HBD 1, PSA 46.53, QED 0.83
Compound (SMILES): Cn1nc(-c2ccc3ccccc3c2)c2c(N)ncnc21
InChIKey: UOKGZPYGRJDACN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 275.31, ALogP 2.77, HBA 5, HBD 1, PSA 69.62, QED 0.58
Compound (SMILES): CC(C)c1cnn2c(NCc3ccccc3)cc(N[C@@H](CO)[C@H](O)CO)nc12
InChIKey: KRIWIRSMQRQYJG-DLBZAZTESA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 385.47, ALogP 1.59, HBA 8, HBD 5, PSA 114.94, QED 0.38
Compound (SMILES): O=C(O)CN(CC(=O)O)CC(=O)O
InChIKey: MGFYIUFZLHCRTH-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  17727 nM (pChEMBL 4.750999927520752)
Descriptors: MW 191.14, ALogP -1.46, HBA 4, HBD 3, PSA 115.14, QED 0.47
Compound (SMILES): Cc1nc2cc(OC(F)(F)F)ccc2n1-c1ccc(C(=O)NC2CC2)s1
InChIKey: ACFOZQUWTKSSQQ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Enzymatic Assays: Type 2 DHODH activity was monitored with either the direct assay measuring the formation of orotate or via a chromogen reduction assay using DCIP. Although the extinction coefficient and absorption wavelength are preferable for the chromogen reduction assay, the inorganic electron acceptor DCIP can be utilized by DHODH as the final electron acceptor in lieu of CoQn when the endogenous substrate is at a low concentration. As such, the direct assay was used to measure the binding affinity of pfDHODH to CoQD and L-DHO. The enzymatic reaction was performed by varying the L-DHO concentration (1-400 μM) or CoQD concentration (1-200 μM) while keeping the other substrate constant and in excess. Inhibition of DHODH by small molecules was evaluated using the chromogen based assay with a final substrate concentration of 200 μM L-DHO, 18 μM CoQD, and 100 μM DCIP, unless otherwise noted.
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 381.38, ALogP 4.19, HBA 5, HBD 1, PSA 56.15, QED 0.74
Compound (SMILES): O=C(O)c1cc(-c2ccccn2)n[nH]1
InChIKey: SJBWHTBPIJXUFP-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin1 by PIn1 PPIase assay
Measurement: IC50 = 720000 nM (pChEMBL 3.140000104904175)
Descriptors: MW 189.17, ALogP 1.17, HBA 3, HBD 2, PSA 78.87, QED 0.74
Compound (SMILES): CCCC[C@H]1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O
InChIKey: HFHZKZSRXITVMK-KRWDZBQOSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 324.38, ALogP 3.49, HBA 3, HBD 1, PSA 60.85, QED 0.86
Compound (SMILES): Cc1cccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)ncc2C(N)=O)c1
InChIKey: NZNTWOVDIXCHHS-LSDHHAIUSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human platelet-rich plasma assessed as reduction in convulxin-induced GPV1/FcRgamma-mediated platelet aggregation
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 340.43, ALogP 2.31, HBA 6, HBD 4, PSA 118.95, QED 0.66
Compound (SMILES): O=C(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
InChIKey: XPYBSIWDXQFNMH-UYFOZJQFSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)
UniProt: P56109
Assay: Inhibition of Helicobacter pylori recombinant zinc dependent class 2 Fba expressed in Escherichia coli JM109
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 340.11, ALogP -3.14, HBA 8, HBD 7, PSA 211.28, QED 0.21
Compound (SMILES): O=C(c1cncc(Br)c1)N1CCC(N2CCCC2)CC1
InChIKey: CQERVFFAOOUFEQ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Binding affinity to L3MBTL3 by chemiluminescent assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 338.25, ALogP 2.54, HBA 3, HBD 0, PSA 36.44, QED 0.83
Compound (SMILES): CCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: UQGKLARJCHZHSS-QRIDJOKKSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Ability to displace radioligand [125I]AB-MECA from membrane of HEK 293 cells stably transfected with human adenosine A3 receptor cDNA
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 322.33, ALogP -1.45, HBA 9, HBD 4, PSA 148.41, QED 0.53
Compound (SMILES): Oc1c(Br)c(Br)c(Br)c(Br)c1Br
InChIKey: SVHOVVJFOWGYJO-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 488.59, ALogP 5.2, HBA 1, HBD 1, PSA 20.23, QED 0.39
Compound (SMILES): CCOc1ccc(Nc2c(C)c(N[C@H]3CCCNC3)nc3ccnn23)cc1
InChIKey: WJOUGMPFYANZMI-INIZCTEOSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of human CHK2 by cyclex assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 366.47, ALogP 3.34, HBA 7, HBD 3, PSA 75.51, QED 0.62
Compound (SMILES): N[C@@H](Cc1ccc(F)cc1)C(=O)O
InChIKey: XWHHYOYVRVGJJY-QMMMGPOBSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Identification of Novel General Anesthetics. (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 183.18, ALogP 0.78, HBA 2, HBD 2, PSA 63.32, QED 0.73
Compound (SMILES): CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(C)=O
InChIKey: HVAUUPRFYPCOCA-AREMUKBSSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Displacement of [3H]PAF from platelet activating factor receptor in human platelets after 3 hrs
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 523.69, ALogP 5.62, HBA 7, HBD 0, PSA 94.12, QED 0.07
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O
InChIKey: BHMBVRSPMRCCGG-OUTUXVNYSA-N
Target: Solute carrier organic anion transporter family member 2A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EPT5
Assay: TP_TRANSPORTER: inhibition of PGE2 uptake in PGT-expressing HeLa cells
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 352.47, ALogP 3.25, HBA 4, HBD 3, PSA 94.83, QED 0.37
Compound (SMILES): O=C1CCN(c2ncc(C(F)(F)F)c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)n2)CC1
InChIKey: MYIILBMNTUDZDH-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of GST-tagged Tyk2 expressed in insect cells using 35 uM ATP
Measurement: IC50 = 4333 nM (pChEMBL 5.360000133514404)
Descriptors: MW 455.4, ALogP 2.71, HBA 6, HBD 2, PSA 108.05, QED 0.59
Compound (SMILES): O=C(O)c1cc(C(=O)O)c2c(n1)C(=O)C(=O)c1cc(C(=O)O)[nH]c1-2
InChIKey: MMXZSJMASHPLLR-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 receptor expressed in HT-29 cells assessed as reduction in dynamic mass redistribution response in presence of GPR35 antagonist ML-145 by DMR assay
Measurement: IC50 = 582 nM (pChEMBL 6.239999771118164)
Descriptors: MW 330.21, ALogP 0.55, HBA 6, HBD 4, PSA 174.72, QED 0.59
Compound (SMILES): O=C1[C@@H](NS(=O)(=O)c2cc3ncccc3s2)CCN1Cc1cc2ccncc2[nH]1
InChIKey: PLXOQMHGHDZMSX-AWEZNQCLSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 0 min pre-incubation of enzyme with compound and 60 min reaction time after substrate addition.
Measurement: IC50 = 27.8 nM (pChEMBL 7.559999942779541)
Descriptors: MW 427.51, ALogP 2.25, HBA 6, HBD 2, PSA 108.05, QED 0.51
Compound (SMILES): O=S1(=O)NCCCNc2nc(ncc2Br)Nc2cccc1c2
InChIKey: AWSQADBSXFTFKL-UHFFFAOYSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Binding affinity to recombinant his tagged EPHA2 (D596 to G900 residues) (unknown origin) expressed in Escherichia coli rosetta BL21(D3)-R3-pRARE2 competent cells assessed as dissociation constant by surface plasmon resonance method
Measurement: Kd = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 384.26, ALogP 2.08, HBA 6, HBD 3, PSA 96.01, QED 0.64
Compound (SMILES): O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3[C@@H]2C1
InChIKey: FSVJFNAIGNNGKK-KRWDZBQOSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 312.41, ALogP 2.53, HBA 2, HBD 0, PSA 40.62, QED 0.8
Compound (SMILES): CS(=O)(=O)Nc1cccc2cccnc12
InChIKey: XYEPUTZVZYUENX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 222.27, ALogP 1.61, HBA 3, HBD 1, PSA 59.06, QED 0.84
Compound (SMILES): CCC[C@H]1c2ccccc2C=NN1C(=O)/C=C/c1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
InChIKey: YGDVMSPWZQHNMB-NEQMZLFVSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of Staphylococcus aureus wild type recombinant DHFR by MTS assay
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 486.58, ALogP 3.98, HBA 8, HBD 2, PSA 128.95, QED 0.46
Compound (SMILES): CC1=C(C=CC(C)=CC=CC(C)=CC(=O)O)C(C)(C)CCC1
InChIKey: SHGAZHPCJJPHSC-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Transactivation assays: Transcriptional transactivation assays were performed with gal4 fusion receptor constructs, created using each of the RAR ligand binding domains of either mouse or human, co-transfected with the pFR-luc (Stratagene) reporter construct in COS-7 cells. Thus, transfected cells will constitutively express the gal4-RAR fusion protein which in turn may be transactivated by all trans retinoic acid (atRA) to induce the expression of the luciferase that is driven by a gal4UAS.Briefly, on day 1, 96 well plates were seeded with 8000 cells per well then left to recover overnight. On day 2, the cells were co-transfected with 100 ng of reporter plasmid and 10 ng of the appropriate receptor plasmid per well using lipofectamine (Invitrogen). On day 3, the lipofectamine containing media was replaced by a DMEM without phenol red, followed by the addition of test compound dissolved in 1 μL of DMSO to each well's 100 μL total volume. Finally, on day 4, the cells were lysed and their luciferase substrate was provided by the BrightGlo reagent (Promega), the plates were then read on the MicroBeta TriLux (Perkin Elmer).On each plate, an 8 point dose-response curve of atRA was run in duplicate and dose-response curves of test compounds were also generated in duplicate.EC50 data both for test compounds and atRA was generated by fitting dose-response curves using GraphPad Prism. Data for test compounds are quoted as EC50 values. Where replicate data has been generated, the data are quoted as the mean EC50 from the separate experiments.
Measurement: EC50 = 1.88 nM (pChEMBL 8.729999542236328)
Descriptors: MW 300.44, ALogP 5.6, HBA 1, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): Cl.N=C(N)SCc1ccccc1Cl
InChIKey: CEICVYXCGHTEIT-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 200.69, ALogP 2.47, HBA 2, HBD 2, PSA 49.87, QED 0.57
Compound (SMILES): CC(C)CCC1(C(=O)c2cc(F)c3[nH]ccc3c2)CCNC1
InChIKey: KIMRUTAJTDBFHO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at serotonin transporter
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 302.39, ALogP 3.91, HBA 2, HBD 2, PSA 44.89, QED 0.82
Compound (SMILES): CC(C)(C)CCC1(C(=O)c2cc(F)c3[nH]ccc3c2)CCNC1
InChIKey: MJCKYDPFUPMINT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at serotonin transporter
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 316.42, ALogP 4.3, HBA 2, HBD 2, PSA 44.89, QED 0.83
Compound (SMILES): CNCC[C@@H](c1ccc(Cl)c(Cl)c1)n1nnc(C)n1
InChIKey: ZLRRLSAVNUFCQT-LBPRGKRZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 300.19, ALogP 2.49, HBA 5, HBD 1, PSA 55.63, QED 0.92
Compound (SMILES): CC(C)(C)CCC1(C(=O)c2ccc(Cl)c(Cl)c2)CCNC1
InChIKey: IYHIZUCENFBTJG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at serotonin transporter
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 328.28, ALogP 4.98, HBA 2, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): CCCC1(C(=O)c2cc(F)c3[nH]ccc3c2)CCNC1
InChIKey: NVHLQOKZIFFNOX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at serotonin transporter
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 274.34, ALogP 3.27, HBA 2, HBD 2, PSA 44.89, QED 0.84
Compound (SMILES): CC(C)CC1(C(=O)c2cc(F)c3[nH]ccc3c2)CCNC1
InChIKey: BLKNUASSHDJVDJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at serotonin transporter
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 288.37, ALogP 3.52, HBA 2, HBD 2, PSA 44.89, QED 0.85
Compound (SMILES): CCCCC1(C(=O)c2cc(F)c3[nH]ccc3c2)CCNC1
InChIKey: INEHYFAMZQPYDY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at serotonin transporter
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 288.37, ALogP 3.66, HBA 2, HBD 2, PSA 44.89, QED 0.82
Compound (SMILES): O=c1cc(O)cc(/C=C/c2ccc(O)c(O)c2)o1
InChIKey: SGJNQVTUYXCBKH-HNQUOIGGSA-N
Target: Endonuclease 4 (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6C1
Assay: PUBCHEM_BIOASSAY: Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV. (Class of assay: confirmatory) [Related pubchem assays: 1705, 1707 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 246.22, ALogP 1.93, HBA 5, HBD 3, PSA 90.9, QED 0.7
Compound (SMILES): FC(F)(F)c1ccccc1-c1cccc(-c2c[nH]cn2)c1
InChIKey: LOMHDTDKMKKMKY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 288.27, ALogP 4.76, HBA 1, HBD 1, PSA 28.68, QED 0.72
Compound (SMILES): Oc1ccc2c(c1O)C[C@@H](c1ccccc1)[C@@H]1CCNC[C@@H]21
InChIKey: FKYWSGYMKJUZEP-ZOBUZTSGSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Binding affinity to dopamine D5 receptor
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 295.38, ALogP 3.13, HBA 3, HBD 3, PSA 52.49, QED 0.71
Compound (SMILES): Oc1cc2c(cc1O)[C@H]1c3ccccc3CN[C@H]1CC2
InChIKey: BGOQGUHWXBGXJW-WMLDXEAASA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 267.33, ALogP 2.65, HBA 3, HBD 3, PSA 52.49, QED 0.64
Compound (SMILES): NC(=O)NCc1ccc(Cl)cc1
InChIKey: KJZQYKWORLVIIF-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 184.63, ALogP 1.51, HBA 1, HBD 2, PSA 55.12, QED 0.72
Compound (SMILES): O=C(c1cc(F)c2[nH]ccc2c1)C1(Cc2ccccc2)CCNC1
InChIKey: ZOOYCXCRVKSAIY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at serotonin transporter
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 322.38, ALogP 3.71, HBA 2, HBD 2, PSA 44.89, QED 0.72
Compound (SMILES): NC(=O)c1csc(-c2cccc(-c3ccccc3OC(F)(F)F)c2)n1
InChIKey: MNJFIVNZRQTGJX-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 364.35, ALogP 4.47, HBA 4, HBD 1, PSA 65.21, QED 0.74
Compound (SMILES): S=C(c1ccc(Br)cc1)N1CCN(Cc2ccccc2)CC1
InChIKey: JLPIWKNGEVSKFT-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 375.34, ALogP 3.94, HBA 2, HBD 0, PSA 6.48, QED 0.75
Compound (SMILES): O=C1/C(=C/c2ccncc2)CCC/C1=C\c1ccncc1
InChIKey: CYVVJSKZRBZHAV-UNZYHPAISA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 276.34, ALogP 3.7, HBA 3, HBD 0, PSA 42.85, QED 0.79
Compound (SMILES): O=C1/C(=C/c2cccnc2)CCC/C1=C\c1cccnc1
InChIKey: LYDLODGAUHPYGN-OTYYAQKOSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 276.34, ALogP 3.7, HBA 3, HBD 0, PSA 42.85, QED 0.79
Compound (SMILES): Clc1ccc(C(c2ccc(Cl)cc2)[n+]2ccn(CC(OCc3ccc(Cl)cc3Cl)c3ccc(Cl)cc3Cl)c2)cc1
InChIKey: CTKNMSVWMRRCPW-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 652.26, ALogP 10.29, HBA 2, HBD 0, PSA 18.04, QED 0.15
Compound (SMILES): COc1cnc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5ccc(C)cn5)ccc43)cc2)nc1
InChIKey: XIPYFDKZPWWWGS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1-mediated TXB2 production in human whole blood after 30 mins by competitive enzyme immunoassay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 624.81, ALogP 7.98, HBA 8, HBD 1, PSA 99.36, QED 0.15
Compound (SMILES): C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12
InChIKey: RHWKPHLQXYSBKR-BMIGLBTASA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-di-o-tolylguanidine from sigma2 receptor (unknown origin) incubated for 1 hr in presence of (+)SKF10047 by liquid scintillation counting method
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 419.38, ALogP 1.35, HBA 6, HBD 2, PSA 100.87, QED 0.78
Compound (SMILES): N=C(N)NCCC[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: QKFCYPKTTJCUSZ-YADHBBJMSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of plasma kallikrein
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 556.69, ALogP 0.33, HBA 6, HBD 7, PSA 207.35, QED 0.1
Compound (SMILES): CN(C)CCCCCCCCC(=O)N(O)CCC(=O)O
InChIKey: SBOZGYUGKHFCFF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of KDM4A (unknown origin) using H3K9me3 peptide and 2-oxoglutarate as substrate after 1 hr by FDH-coupled assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 288.39, ALogP 1.97, HBA 4, HBD 2, PSA 81.08, QED 0.33
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)[C@H](C)N(O)C=O)C(C)(C)C
InChIKey: GHVMTHKJUAOZJP-CGTJXYLNSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP-2 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate after 3 hrs by fluorometric assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 391.51, ALogP 2.14, HBA 4, HBD 3, PSA 98.74, QED 0.32
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F
InChIKey: GPXBXXGIAQBQNI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 489.93, ALogP 5.54, HBA 4, HBD 2, PSA 91.92, QED 0.33
Compound (SMILES): CC(=O)/N=c1/[nH]c(C)c(-c2ccc(Cl)c(S(=O)(=O)NCCO)c2)s1
InChIKey: JFVNFXCESCXMBC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 389.89, ALogP 1.42, HBA 5, HBD 3, PSA 111.62, QED 0.72
Compound (SMILES): CCCCOc1cc(C[C@@H]2CNC(=O)N2)ccc1OC
InChIKey: PDMUULPVBYQBBK-GFCCVEGCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 278.35, ALogP 2.1, HBA 3, HBD 2, PSA 59.59, QED 0.75