lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[n+]1cn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21
InChIKey: AOKQNZVJJXPUQA-KQYNXXCUSA-O
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Homo sapiens
UniProt: P06730
Assay: Inhibition of P32-[alpha-GTP] cap radiolabelled RNA binding to recombinant eIF4E (unknown origin) assessed as decrease in cross linked RNA-eIF4E complex formation preincubated with UV radiation for 30 mins followed by RNase addition and measured after 30 mins by SDS-PAGE based autoradiographic analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 378.26, ALogP -3.14, HBA 9, HBD 6, PSA 197.03, QED 0.23
Compound (SMILES): C=CC(=O)Nc1ccc2c(Nc3cc[nH]n3)nc(-c3ccccc3)nc2c1
InChIKey: DBXZXNJCPSGVAC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant (unknown origin) expressed in Sf9 cells pre-incubated for 60 mins before substrate and ATP addition by homogeneous time-resolved FRET assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 356.39, ALogP 3.89, HBA 5, HBD 3, PSA 95.59, QED 0.47
Compound (SMILES): C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O
InChIKey: IXORZMNAPKEEDV-OBDJNFEBSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Binding affinity to NF-kappaB RelA (unknown origin) by SPR analysis
Measurement: Kd = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 346.38, ALogP 1.03, HBA 5, HBD 3, PSA 104.06, QED 0.48
Compound (SMILES): O=C(O)c1conc1O
InChIKey: JLPHBZYAQYOJND-UHFFFAOYSA-N
Target: Lactate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q0PJ46
Assay: Inhibition of recombinant Plasmodium falciparum LDH
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 129.07, ALogP 0.08, HBA 4, HBD 2, PSA 83.56, QED 0.56
Compound (SMILES): O=C(O)c1nsnc1O
InChIKey: FVZITYNLUYJDOE-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of full length human recombinant LDHA expressed in Escherichia coli BL21 (DE3) cells after 10 mins by spectrophotometric analysis
Measurement: IC50 = 450000 nM (pChEMBL 3.3499999046325684)
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 Rab7 GTPase L129F mutant (unknown origin) assessed as equilibrium dissociation constant
Measurement: Kd = 443.8 nM (pChEMBL 6.349999904632568)
Descriptors: MW 523.18, ALogP -2.34, HBA 14, HBD 8, PSA 299.1, QED 0.17
Compound (SMILES): COc1cccc(-c2cccc([C@]3(C)CC(=O)N(C)C(N)=N3)c2)c1
InChIKey: LQOCXPOKEPYGTJ-IBGZPJMESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing APPswe/lon assessed as inhibition of amyloid beta-40 production
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 323.4, ALogP 2.75, HBA 4, HBD 1, PSA 67.92, QED 0.94
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: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
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: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 307.38, ALogP 0.92, HBA 5, HBD 2, PSA 82.53, QED 0.86
Compound (SMILES): N=C(N)c1ccc(Oc2ccc(-c3nc4cc(C(=N)N)ccc4[nH]3)cc2)cc1
InChIKey: CYEDCBBFAKUDNG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Competitive reversible inhibition of bovine thrombin using alpha-N-benzoyl-DL-arginine-p-nitroanilide hydrochloride as substrate after 15 to 40 mins by Michaelis-Menten plot analysis
Measurement: Ki = 6670 nM (pChEMBL 5.179999828338623)
Descriptors: MW 370.42, ALogP 3.59, HBA 4, HBD 5, PSA 137.65, QED 0.27
Compound (SMILES): O=P(O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O
InChIKey: IMQLKJBTEOYOSI-GPIVLXJGSA-N
Target: Toxin B (SINGLE PROTEIN), Clostridioides difficile
UniProt: P18177
Assay: Allosteric activation of Clostridioides difficile Toxin B assessed as induction of autoproteolysis measured after 3 hrs by Western blot based extent cleavage assay
Measurement: EC50 = 8390 nM (pChEMBL 5.079999923706055)
Descriptors: MW 660.03, ALogP -3.13, HBA 12, HBD 12, PSA 400.56, QED 0.09
Compound (SMILES): CN(C)CCN(C)[C@H]1COc2ccccc2-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2C1
InChIKey: YQUCBFIQSJVCOR-JOCHJYFZSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 475.63, ALogP 5.31, HBA 5, HBD 1, PSA 57.94, QED 0.52
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: 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 618.83, ALogP 4.27, HBA 9, HBD 2, PSA 106.17, QED 0.4
Compound (SMILES): Nc1nc(=O)ccn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: ONSQLDCEJIIUJS-XVFCMESISA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human recombinant P2Y4 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate intracellular accumulation by scintillation proximity assay
Measurement: EC50 = 4980 nM (pChEMBL 5.300000190734863)
Descriptors: MW 323.2, ALogP -2.45, HBA 9, HBD 5, PSA 177.36, QED 0.37
Compound (SMILES): I
InChIKey: XMBWDFGMSWQBCA-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition constant of anion against human carbonic anhydrase isozyme hCA IV
Measurement: Ki = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 127.91, ALogP 0.62, HBA 0, HBD 0, PSA 0, QED 0.42
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 I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibition of recombinant Plasmodium falciparum Plasmepsin 1
Measurement: IC50 = 655 nM (pChEMBL 6.179999828338623)
Descriptors: MW 592.78, ALogP 6.83, HBA 5, HBD 1, PSA 78.53, QED 0.14
Compound (SMILES): Nc1nc2c([C@@H]3N[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c[nH]c2c(=O)[nH]1
InChIKey: IQLBECLICFDTTF-PVEDRDFWSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT assessed as inhibitor constant for enzyme-inhibitor-substrate complex formation using [5'-14C]IMP as substrate by scintillation counting method
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 361.25, ALogP -2.32, HBA 8, HBD 8, PSA 206.81, QED 0.27
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: uptake&inhibition of PAH in OAT1-S2 cells
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 213.21, ALogP 1.35, HBA 3, HBD 2, PSA 79.39, QED 0.74
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@@H](O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(C)C)C(C)C
InChIKey: BDIYLIYACVEIHS-QVWIHFFISA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 3B protease activity in human H9 cells using Abz-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2 as substrate after 40 mins by spectrophotometric analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 905.11, ALogP 3.17, HBA 8, HBD 9, PSA 237.85, QED 0.06
Compound (SMILES): C[C@H]1CNCCN1S(=O)(=O)c1cccc2cnccc12
InChIKey: BDVFVCGFMNCYPV-NSHDSACASA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Gallus gallus
UniProt: P11799
Assay: Inhibitory constant against MLCK
Measurement: Ki = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 291.38, ALogP 1.22, HBA 4, HBD 1, PSA 62.3, QED 0.9
Compound (SMILES): O=C1Nc2c(Br)cccc2/C1=C1/Nc2ccc(C(=O)O)cc2/C1=N\O
InChIKey: UHBJSHHMZNYBAE-HQMCVCOQSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-fused DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate after 30 mins by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 400.19, ALogP 3.11, HBA 5, HBD 4, PSA 111.02, QED 0.33
Compound (SMILES): O=c1[nH]cnc2c([C@@H]3N[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c[nH]c12
InChIKey: VJTAXXUIRYOXBT-KUBHLMPHSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT assessed as inhibitor constant for enzyme-inhibitor-substrate complex formation using [5'-14C]IMP as substrate by scintillation counting method
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 346.24, ALogP -1.9, HBA 7, HBD 7, PSA 180.79, QED 0.31
Compound (SMILES): CC(=O)OCc1ccccc1
InChIKey: QUKGYYKBILRGFE-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: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 150.18, ALogP 1.75, HBA 2, HBD 0, PSA 26.3, QED 0.6
Compound (SMILES): Cc1cc(N)nc(C[C@H]2CNC[C@@H]2NCCNCCc2cccc(F)c2)c1
InChIKey: PUOKPLCASUFBAN-PXNSSMCTSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Enzyme Inhibition Assay: Recombinant NOS isozymes over-expressed in E. coli were utilized. (Ji, H., et al., Discovery of highly potent and selective inhibitors of neuronal nitric oxide synthase by fragment hopping. J. Med. Chem., 2009. 52(3): p. 779-97; Ji, H., et al., Exploration of the active site of neuronal nitric oxide synthase by the design and synthesis of pyrrolidinomethyl 2-aminopyridine derivatives. J. Med. Chem., 2010. 53(21): p. 7804-24.). Relative enzyme inhibition activity [%] vs. Log (inhibitor concentration [M]) correlation was analyzed by Prism using nonlinear regression method to generate IC50 value. The Ki value was calculated by IC50=Ki(1+[S]/Km).
Measurement: Ki = 53400 nM (pChEMBL 4.269999980926514)
Descriptors: MW 371.5, ALogP 1.66, HBA 5, HBD 4, PSA 75, QED 0.5
Compound (SMILES): Cc1cc(N)nc(C[C@@H]2CNC[C@H]2NCCNCCc2cccc(F)c2)c1
InChIKey: PUOKPLCASUFBAN-YLJYHZDGSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine recombinant eNOS
Measurement: Ki = 49070 nM (pChEMBL 4.309999942779541)
Descriptors: MW 371.5, ALogP 1.66, HBA 5, HBD 4, PSA 75, QED 0.5
Compound (SMILES): CSc1nc(Cl)c(C=O)c(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: KJYFMIWARJDIAU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant carbonic anhydrase 1 by isothermal titration calorimetry assay
Measurement: Kd = 2800 nM (pChEMBL 5.550000190734863)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant carbonic anhydrase 1 by isothermal titration calorimetry assay
Measurement: Kd = 260 nM (pChEMBL 6.579999923706055)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant carbonic anhydrase 1 by isothermal titration calorimetry assay
Measurement: Kd = 110 nM (pChEMBL 6.960000038146973)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant carbonic anhydrase 2 by thermal shift assay
Measurement: Kd = 100 nM (pChEMBL 7)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant carbonic anhydrase 2 by thermal shift assay
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant carbonic anhydrase 1 by isothermal titration calorimetry assay
Measurement: Kd = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 372.86, ALogP 1.92, HBA 7, HBD 2, PSA 115.04, QED 0.34
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1ccnc(NC2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)n1
InChIKey: GZMNOTZGPCNHSP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase K103N/Y181C double mutant by SPA heteropolymeric assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 478.58, ALogP 3.49, HBA 8, HBD 2, PSA 134.23, QED 0.55
Compound (SMILES): COc1cc(NC(=O)c2cccc(-n3cc(NC(=O)Nc4ccccc4)cn3)c2)cc(OC)c1OC
InChIKey: RQEFLPVRZJPIAZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) by time-resolved fluorescence assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 487.52, ALogP 4.79, HBA 7, HBD 3, PSA 115.74, QED 0.33
Compound (SMILES): COc1cc(NC(=O)c2cccc(-n3ncc4cc(Nc5ccccc5F)ccc43)c2)cc(OC)c1OC
InChIKey: GYQLVKWGHKBDMP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin)-mediated ATF2 Thr71 phosphorylation by HTRF assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 512.54, ALogP 6.19, HBA 7, HBD 2, PSA 86.64, QED 0.26
Compound (SMILES): C#CCN1CCN(c2c(Cl)cccc2NC(=O)c2ccc(Br)o2)CC1
InChIKey: MEFJFXHHHNDHEN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 using biotinylated ATF2 and ATP substrates by HTRF assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 422.71, ALogP 3.7, HBA 4, HBD 1, PSA 48.72, QED 0.76
Compound (SMILES): Cc1ccc(OC[C@@H](O)[C@H](C)NC(C)C)c2c1CCC2
InChIKey: VFIDUCMKNJIJTO-XJKSGUPXSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]DHA from inactive/G protein-uncoupled human beta2-AR expressed in CHO cell membranes by liquid scintillation counting
Measurement: Kd = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 277.41, ALogP 2.61, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): COc1ncnc(NCCc2ccc(S(N)(=O)=O)cc2)c1[N+](=O)[O-]
InChIKey: ZIQFGPRCONAHFK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant carbonic anhydrase 1 by isothermal titration calorimetry assay
Measurement: Kd = 280 nM (pChEMBL 6.550000190734863)
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: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7 by fluorimetric assay
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 350.4, ALogP 0.84, HBA 5, HBD 3, PSA 106.94, QED 0.51
Compound (SMILES): COc1ccc2ccccc2c1/C=N/NC(=O)c1ccc(O)c(O)c1
InChIKey: TVOPERZEGKBKAY-RGVLZGJSSA-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 using RNA-DNA hybrid duplex after 30 mins by FRET-based microplate fluorescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 336.35, ALogP 3.02, HBA 5, HBD 3, PSA 91.15, QED 0.39
Compound (SMILES): O=C(O)c1[nH]c2cc(Cl)ccc2c1-c1c(-c2ccccc2)ncn1Cc1ccc(Cl)cc1
InChIKey: QZJRNGXHRQJBJH-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 (unknown origin) expressed in Escherichia coli BL21(DE3) after 30 mins by fluorescence polarization assay in presence of P4 peptide
Measurement: Ki = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 462.34, ALogP 6.75, HBA 3, HBD 2, PSA 70.91, QED 0.3
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), Homo sapiens
UniProt: P12821
Assay: Inhibition of human ACE N-terminal domain using Cbz-Phe-His-Leu-OH substrate
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
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: P68400
Assay: Inhibition of human CK2 alpha catalytic subunit expressed in Escherichia coli BL21 (DE3) assessed as [33P]gamma-ATP incorporation into RRRADDSDDDDD substrate after 15 mins by scintillation counting
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST-6His tagged VEGFR2 (unknown origin) using biotin-aminohexyl-EEEEYFELVAKKKK-NH2 peptide substrate incubated for 90 mins by HTRF assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 373.33, ALogP 5.54, HBA 3, HBD 2, PSA 63.25, QED 0.63
Compound (SMILES): O=C(Cc1ccccc1)C(=O)Cc1c[nH]c2ccccc12
InChIKey: AWNMAACWZSNOOV-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity to human norepinephrine transporter by ligand displacement assay
Measurement: Ki = 2757 nM (pChEMBL 5.559999942779541)
Descriptors: MW 277.32, ALogP 3.09, HBA 2, HBD 1, PSA 49.93, QED 0.73
Compound (SMILES): COc1ccc(-c2nn(C3CCC3)c3ncnc(N)c23)cc1OC
InChIKey: ITOYZJGFTNTKKR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
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 alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
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: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CLK2
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
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: Inhibition HPGDS in human MEG01 cells assessed as reduction in PGD2 production incubated for 30 mins followed by stimulation with 5 uM ionomycin for 30 mins by enzyme immunoassay method
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 381.37, ALogP 3.64, HBA 3, HBD 1, PSA 45.23, QED 0.82
Compound (SMILES): Nc1nc(O)c2c(n1)NC[C@@H]1CN(c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)C(=O)N21
InChIKey: JSNFRYBHBVDHSG-NEPJUHHUSA-N
Target: Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P13995
Assay: Inhibition of His-tagged human MTHFD2 ( 36 to 350 residues) expressed in Escherichia coli BL21 (DE3) pre-incubated for 10 mins before folitixorin and NAD+ addition measured after 15 mins by NAD(P)H-Glo detection reagent based luminescence assay
Measurement: IC50 = 663 nM (pChEMBL 6.179999828338623)
Descriptors: MW 471.43, ALogP 0.05, HBA 9, HBD 6, PSA 211.31, QED 0.32
Compound (SMILES): CN1CC2(CNC(=O)c3c2[nH]c2c3CCc3cnc(-c4ccccc4F)cc3-2)C1
InChIKey: XZZOJFOFCDHYRX-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 mediated anisomycin-stimulated hsp27 phosphorylation in human THP-1 cells by fluorometric analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 388.45, ALogP 2.91, HBA 3, HBD 2, PSA 61.02, QED 0.67
Compound (SMILES): O=C(NCCO)c1ccc(Cl)cc1
InChIKey: GBARCMIFTACERW-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 199.64, ALogP 1.06, HBA 2, HBD 2, PSA 49.33, QED 0.77
Compound (SMILES): CCCCCCCCCCCC[N+](C)(C)[O-]
InChIKey: SYELZBGXAIXKHU-UHFFFAOYSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibition of human OSC expressed in Saccharomyces cerevisiae by gas chromatography
Measurement: IC50 = 6310 nM (pChEMBL 5.199999809265137)
Descriptors: MW 229.41, ALogP 4.48, HBA 1, HBD 0, PSA 23.06, QED 0.29
Compound (SMILES): CCN(CC)CCOc1ccc(Nc2ncc3c(n2)N(C)C(=O)N(c2c(Cl)cccc2Cl)C3)cc1
InChIKey: LQYPBKQMDVWUGO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 515.45, ALogP 5.82, HBA 6, HBD 1, PSA 73.83, QED 0.39
Compound (SMILES): c1ccc2c(c1)Cc1c-2n[nH]c1-c1ccncc1
InChIKey: NHOACLCXCKJMAK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 233.27, ALogP 3.04, HBA 2, HBD 1, PSA 41.57, QED 0.55
Compound (SMILES): CCc1nc(N)nc(NCCNS(=O)(=O)c2ccc3ccccc3c2)c1-c1ccc2c(c1)N(CCCOC)C(=O)C(C)(C)O2
InChIKey: RRWBDAPAGFVYPT-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Binding affinity to human recombinant renin by isothermal titration calorimetry
Measurement: Kd = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 618.76, ALogP 4.37, HBA 9, HBD 3, PSA 148.77, QED 0.2
Compound (SMILES): CCCCC(=N)NCCC[C@H](N)C(=O)O
InChIKey: YJYNJYPKPDAGPU-QMMMGPOBSA-N
Target: N(G),N(G)-dimethylarginine dimethylaminohydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94760
Assay: Inhibition of N-terminal His6-tagged human DDAH1 expressed in Escherichia coli Rosetta 2 DE3 cells assessed as inhibition constant by calorimetric assay
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 215.3, ALogP 0.94, HBA 3, HBD 4, PSA 99.2, QED 0.27
Compound (SMILES): O=C(O)CCCC[C@H]1CCSS1
InChIKey: AGBQKNBQESQNJD-ZETCQYMHSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 206.33, ALogP 2.79, HBA 3, HBD 1, PSA 37.3, QED 0.55
Compound (SMILES): COCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@]2(O)c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)nc2)C2CC2)c1
InChIKey: ACRSSIRQZLKXJN-NYFMKLKXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in plasma
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 663.04, ALogP 5.99, HBA 7, HBD 2, PSA 93.15, QED 0.22
Compound (SMILES): CNS(=O)(=O)c1ccc(N/C=C2\C(=O)Nc3ccccc32)cc1
InChIKey: IKASAFLVQIJQOK-UVTDQMKNSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against human cyclin-dependent kinase 2 (CDK2)
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 329.38, ALogP 2, HBA 4, HBD 3, PSA 87.3, QED 0.75
Compound (SMILES): CNS(=O)(=O)Cc1ccc(N/N=C2\C(=O)Nc3ccc4ncsc4c32)cc1
InChIKey: GEWPSTLKJDIUHW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against human cyclin-dependent kinase 2 (CDK2)
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 401.47, ALogP 2.11, HBA 7, HBD 3, PSA 112.55, QED 0.57
Compound (SMILES): O=C1Nc2ccc(-c3cnco3)cc2/C1=C/Nc1ccc2c(c1)CS(=O)(=O)C2
InChIKey: FTQYGMLRLRXBPT-IDUWFGFVSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against human cyclin-dependent kinase 2 (CDK2)
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 393.42, ALogP 3.18, HBA 6, HBD 2, PSA 101.3, QED 0.66
Compound (SMILES): O=C1Nc2ccccc2/C1=C/Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIKey: BOMPRXSVSIPRDT-PTNGSMBKSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against human cyclin-dependent kinase 2 (CDK2)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 398.47, ALogP 3.35, HBA 6, HBD 3, PSA 100.19, QED 0.57
Compound (SMILES): N=C(N)NS(=O)(=O)c1ccc(N/C=C2\C(=O)Nc3ccccc32)cc1
InChIKey: DMCRNUMVSATRTP-LCYFTJDESA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against human cyclin-dependent kinase 2 (CDK2)
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 357.4, ALogP 1.26, HBA 5, HBD 5, PSA 137.17, QED 0.32
Compound (SMILES): Oc1ccc(-c2ccn[nH]2)cc1-c1nc(N[C@H]2CCNC2)c2ccccc2n1
InChIKey: DZNFGQDAMCNMLC-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 by DELFIA assay
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 372.43, ALogP 3.17, HBA 6, HBD 4, PSA 98.75, QED 0.44
Compound (SMILES): c1cc(-c2ccnc3ccc(-c4cnc5[nH]ncc5c4)cc23)ccn1
InChIKey: PYHJWHYHRSDRDJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 323.36, ALogP 4.24, HBA 4, HBD 1, PSA 67.35, QED 0.53
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16478
Assay: Displacement of [3H]-kainate from human recombinant GluK5 receptor expressed in HEK293 cell membranes after 60 mins
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: 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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 194.19, ALogP 1.62, HBA 3, HBD 1, PSA 63.6, QED 0.57
Compound (SMILES): CSC[C@H]1O[C@@H](n2cnc3c2N=CNC[C@H]3O)[C@H](O)[C@@H]1O
InChIKey: QLPPCUVJNCMYFD-SANHVUMCSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q86GS5
Assay: Inhibition of Plasmodium falciparum N-terminal thrombin cleavable His6-tagged ADA expressed in Escherichia coli BL21 assessed as equilibrium dissociation constant by measuring reduction in formation of inosine using adenosine as substrate
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 314.37, ALogP -0.84, HBA 9, HBD 4, PSA 112.13, QED 0.58
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: Inhibition of Pseudomonas aeruginosa LecB by fluorescence polarization assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 178.18, ALogP -1.54, HBA 5, HBD 3, PSA 79.15, QED 0.45
Compound (SMILES): COC(=O)c1c(C)cc(Oc2cc(C)cc(O)c2O)cc1O
InChIKey: BLXSEOJIXHWXQJ-UHFFFAOYSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Mus musculus
UniProt: Q9CPU0
Assay: Competitive inhibition of recombinant mouse His-tagged Glyoxalase-1 using GSH and MGO as substrate by spectrophotometric method
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 304.3, ALogP 3, HBA 6, HBD 3, PSA 96.22, QED 0.6
Compound (SMILES): C[n+]1cn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21
InChIKey: DKVRNHPCAOHRSI-KQYNXXCUSA-O
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Homo sapiens
UniProt: P06730
Assay: Inhibition of P32-[alpha-GTP] cap radiolabelled RNA binding to recombinant eIF4E (unknown origin) assessed as decrease in cross linked RNA-eIF4E complex formation preincubated with UV radiation for 30 mins followed by RNase addition and measured after 30 mins by SDS-PAGE based autoradiographic analysis
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 538.22, ALogP -2.91, HBA 13, HBD 8, PSA 290.09, QED 0.12
Compound (SMILES): CNc1nc(C)c2cc(-c3cccc(CO)c3)c(=O)n(C3CCCC3)c2n1
InChIKey: LASGWNJRSNLLFV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant mTOR (unknown origin) assessed as GFP-4E-BP1 substrate phosphorylation after 20 mins by TR-FRET assay
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 364.45, ALogP 3.42, HBA 6, HBD 2, PSA 80.04, QED 0.74
Compound (SMILES): COc1ccc(-c2cc3c(C)nc(N)nc3n([C@H]3CC[C@H](OCCO)CC3)c2=O)cn1
InChIKey: XDLYKKIQACFMJG-WKILWMFISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2/PS as substrate preincubated for 15 mins before substrate addition by luciferase-based luminescence assay
Measurement: IC50 = 8.33 nM (pChEMBL 8.079999923706055)
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: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against gelatinase-A (matrix metalloprotease-2).
Measurement: IC50 = 2905 nM (pChEMBL 5.539999961853027)
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: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 516.5, ALogP 3.89, HBA 5, HBD 3, PSA 108.98, QED 0.29
Compound (SMILES): CC(C)(CCCOCn1ccc(=O)[nH]c1=O)NS(=O)(=O)c1ccccc1
InChIKey: RMYLCQFHDYJCJN-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of human dUTPase-mediated cell proliferation in HeLa S3 cells assessed as compound concentration required to reduce 50% of 1 uM of FdUrd T/C after 24 hrs by crystal violet staining
Measurement: EC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 381.45, ALogP 1.05, HBA 6, HBD 2, PSA 110.26, QED 0.63
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 GSH substrate by spectrophotometric method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 297.34, ALogP 2.78, HBA 7, HBD 1, PSA 102.29, QED 0.35
Compound (SMILES): Nc1cccc2cc(S(=O)(=O)O)ccc12
InChIKey: UWPJYQYRSWYIGZ-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 223.25, ALogP 1.67, HBA 3, HBD 2, PSA 80.39, QED 0.57
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)NCCO)[C@@H](O)[C@H]1O
InChIKey: YLPQAZPIFSHMAY-FLNNQWSLSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of 3[H]CGS21680 from human A2A adenosine receptor expressed in HEK293 cells after 60 mins by Liquid scintillation analysis
Measurement: Ki = 505 nM (pChEMBL 6.300000190734863)
Descriptors: MW 324.3, ALogP -2.86, HBA 10, HBD 5, PSA 168.64, QED 0.4
Compound (SMILES): CC(C)c1nc2c(OCC3CCCCC3)nc(N)nc2[nH]1
InChIKey: JABXNQUXGJTKRO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin B (unknown origin)
Measurement: IC50 = 92300 nM (pChEMBL 4.039999961853027)
Descriptors: MW 289.38, ALogP 3.02, HBA 5, HBD 2, PSA 89.71, QED 0.9
Compound (SMILES): O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2F)c([N+](=O)[O-])c1
InChIKey: UFSBFVZQJZMIOU-LZQZFOIKSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 348.24, ALogP -0.34, HBA 9, HBD 3, PSA 165.43, QED 0.48
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: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
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: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7 by fluorimetric assay
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 304.32, ALogP -0.82, HBA 6, HBD 3, PSA 116.17, QED 0.45
Compound (SMILES): CCc1nn2c(=O)cc(N3CCNCC3)nc2s1
InChIKey: WUYNDJNASMITGA-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Antagonist activity against integrin alpha2bbeta3 in human platelet rich plasma
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 265.34, ALogP 0.12, HBA 7, HBD 1, PSA 62.53, QED 0.84
Compound (SMILES): CC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: RFMMMVDNIPUKGG-YFKPBYRVSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 189.17, ALogP -0.56, HBA 3, HBD 3, PSA 103.7, QED 0.54
Compound (SMILES): N=C(NO)NCC[C@H](N)C(=O)O
InChIKey: KOBHCUDVWOTEKO-VKHMYHEASA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: Inhibition of arginase 2 (unknown origin)
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
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: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 202.21, ALogP 2.3, HBA 2, HBD 1, PSA 46.53, QED 0.83
Compound (SMILES): NCCCNc1ccccc1[N+](=O)[O-]
InChIKey: GVGDDEYVTBKACE-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of PCAF bromodomain (unknown origin)-HIV-Tak50ac interaction
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 195.22, ALogP 1.36, HBA 4, HBD 2, PSA 81.19, QED 0.42
Compound (SMILES): Cn1nc(-c2ccc3ccccc3c2)c2c(N)ncnc21
InChIKey: UOKGZPYGRJDACN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 275.31, ALogP 2.77, HBA 5, HBD 1, PSA 69.62, QED 0.58
Compound (SMILES): Cc1cc(Nc2nccn3c(-c4cn[nH]c4)cnc23)sn1
InChIKey: XWFNCZUACYBPGT-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase using 5TAMRA-GRTGRRNSICOOH as substrate by fluorescent assay
Measurement: IC50 <= 13 nM (pChEMBL 7.886000156402588)
Descriptors: MW 297.35, ALogP 2.63, HBA 7, HBD 2, PSA 83.79, QED 0.61
Compound (SMILES): CC(C)c1cnn2c(NCc3ccccc3)cc(N[C@@H](CO)[C@H](O)CO)nc12
InChIKey: KRIWIRSMQRQYJG-DLBZAZTESA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: Inhibition of CK1
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
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: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 191.14, ALogP -1.46, HBA 4, HBD 3, PSA 115.14, QED 0.47
Compound (SMILES): O=C(N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(F)(F)F
InChIKey: XMUBEPVSEUVEBW-VFUOTHLCSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase b assessed as inorganic phosphate release at pH 6.8
Measurement: Ki = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 275.18, ALogP -2.54, HBA 6, HBD 5, PSA 119.25, QED 0.38
Compound (SMILES): CCNCc1cn(CC(=O)Nc2sc3c(c2C(N)=O)CCCC3)nc1C(F)(F)F
InChIKey: MEANENDBNRVQSP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive modulation of GluR1
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 429.47, ALogP 2.69, HBA 6, HBD 3, PSA 102.04, QED 0.63
Compound (SMILES): CCCc1cc(-c2cc(C(=O)N(CCN(C)C)Cc3ccccc3)cc(C(F)(F)F)c2)nc(C#N)n1
InChIKey: AGGVJWZHDDIPAU-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K using Z-Phe-Arg-MCA substrate by fluorimetric assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 495.55, ALogP 5.19, HBA 5, HBD 0, PSA 73.12, QED 0.41
Compound (SMILES): Cc1nc2cc(OC(F)(F)F)ccc2n1-c1ccc(C(=O)NC2CC2)s1
InChIKey: ACFOZQUWTKSSQQ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 using bufuralol as substrate after 10 mins by LC-MS/MS analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 381.38, ALogP 4.19, HBA 5, HBD 1, PSA 56.15, QED 0.74
Compound (SMILES): O=C(O)CC[C@@H](CSc1ccc(Cc2ccccc2)cc1)NC(=O)CCCCCCc1ccccc1
InChIKey: BLFSPSZATDQQMK-NDEPHWFRSA-N
Target: Group VII phospholipase A2 (SINGLE PROTEIN), Sus scrofa
UniProt: Q6UB75
Assay: Compound was tested for in vitro activity against porcine pancreatic phospholipase-A2 (PLA2) and micellar substrate with deoxycholate (DOC)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 503.71, ALogP 6.91, HBA 3, HBD 2, PSA 66.4, QED 0.16
Compound (SMILES): O=C(O)c1cc(-c2ccccn2)n[nH]1
InChIKey: SJBWHTBPIJXUFP-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 189.17, ALogP 1.17, HBA 3, HBD 2, PSA 78.87, QED 0.74
Compound (SMILES): O=C(O)C[C@H](OC(=O)/C=C/c1ccc(O)cc1)[C@@H](OC(=O)/C=C/c1ccc(O)cc1)C(=O)O
InChIKey: VJLMRHSHSNLOGC-NOPZTHQXSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 456.4, ALogP 2.21, HBA 8, HBD 4, PSA 167.66, QED 0.31
Compound (SMILES): CCCCCCCCCC(=O)CC(=O)N[C@H]1CCNC1=O
InChIKey: VEYZCVBECUYIJZ-AWEZNQCLSA-N
Target: Transcriptional activator protein LasR (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P25084
Assay: Agonist activity at Pseudomonas aeruginosa LasR expressed in Escherichia coli JLD271 harboring LasR expression plasmid pJN105L and lasI-lacZ transcriptional fusion reporter pSC11-L measured after 35 mins by Miller-type beta-galactosidase reporter gene assay
Measurement: EC50 = 29.66 nM (pChEMBL 7.53000020980835)
Descriptors: MW 296.41, ALogP 2.09, HBA 3, HBD 2, PSA 75.27, QED 0.45
Compound (SMILES): COCCOCCOCCOCCOCc1cn(CCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)nn1
InChIKey: USQOBCXXBZGYAH-PMACEKPBSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: PMSA Inhibition Assay: For IC50 measurements, inhibitors were dissolved in Reaction Buffer containing 40 μM NAAG to a final volume of 100 μL. Then, 25 μL of this solution was transferred to each of three wells in a microtiter plate, and 5 μL aliquots were serially diluted into 20 μL of solution containing 40 μM NAAG over 10 wells (5-fold dilutions). Inhibitor concentration therefore ranged over 6 orders of magnitude in these experiments. rhPSMA (20 ng/mL in Reaction Buffer, 20 μL, R&D Research) was then added to each well. The plate was incubated at room temperature for 15 min, and then heated to 95 °C. for 3 minutes. The plate was allowed to cool to room temperature, and glutamic acid levels were measured using a commercially available Amplex® − Red Glutamic Acid/Glutamate Oxidase Assay Kit (Invitrogen). Fluorescence intensities were measured using a Synergy 2 multiwell plate reader (Biotek), fitted with excitation and emission filters of 545 nm and 590 nm, respectively. Ki values were obtained from IC50 values using the Cheng-Prusoff equation, a substrate concentration of 20 μM, and a Km value of 0.925 μM.
Measurement: IC50 = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 591.62, ALogP -0.27, HBA 12, HBD 5, PSA 229.89, QED 0.09
Compound (SMILES): CCCC[C@H]1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O
InChIKey: HFHZKZSRXITVMK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 324.38, ALogP 3.49, HBA 3, HBD 1, PSA 60.85, QED 0.86
Compound (SMILES): O=C(O)c1cc(=O)[nH]c(=O)[nH]1
InChIKey: PXQPEWDEAKTCGB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 156.1, ALogP -1.24, HBA 3, HBD 3, PSA 103.02, QED 0.47
Compound (SMILES): CC(=O)c1sc(Nc2ccccc2)nc1C
InChIKey: UIIUOFPGDKBCEZ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH using dihydroorotate substrate by DCIP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 232.31, ALogP 3.4, HBA 4, HBD 1, PSA 41.99, QED 0.82
Compound (SMILES): Cc1cccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)ncc2C(N)=O)c1
InChIKey: NZNTWOVDIXCHHS-LSDHHAIUSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human recombinant Flag-6His-Thr-tagged Aurora B assessed as phosphorylation of 5FAM-PKA-tide substrate after 150 mins by fuorescence polarisation kinase assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
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 A (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00883
Assay: Inhibition of rabbit muscle FBA assessed as inhibition of FBP cleavage by spectrophotometry
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: Binding affinity to human L3MBTL1 by chemiluminescent assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 338.25, ALogP 2.54, HBA 3, HBD 0, PSA 36.44, QED 0.83