lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)C(C)C)C(=O)O
InChIKey: UXBZYLSMYOATLH-DCAQKATOSA-N
Target: Solute carrier family 15 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16348
Assay: Binding affinity to human PepT2 in SKTP cells
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 301.39, ALogP 0.09, HBA 4, HBD 4, PSA 121.52, QED 0.51
Compound (SMILES): Cc1noc(=O)c2ccc(NC(=O)C(O)(CC3CCCCc4ccccc43)C(F)(F)F)cc12
InChIKey: SEXWDRQEUDFISX-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Glucocorticoid receptor mediated transrepression of NFkB reporter gene in human A549 lung epithelial cells
Measurement: IC50 = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 460.45, ALogP 4.63, HBA 5, HBD 2, PSA 92.43, QED 0.55
Compound (SMILES): CC(C)N1CCC(NC(=O)c2cc3cc(OCc4ccccc4)ccc3n2Cc2cc(-c3ccc(Cl)s3)on2)CC1
InChIKey: BFTIGQYPPHDMJL-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity for human factor Xa
Measurement: Ki = 835 nM (pChEMBL 6.079999923706055)
Descriptors: MW 589.16, ALogP 7.24, HBA 7, HBD 1, PSA 72.53, QED 0.2
Compound (SMILES): O=C(O)C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)O
InChIKey: GLEOIKLQBZNKJZ-WDSKDSINSA-N
Target: Solute carrier family 15 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16348
Assay: Binding affinity to human PepT2 in SKTP cells
Measurement: Ki = 2100000 nM (pChEMBL 2.680000066757202)
Descriptors: MW 230.22, ALogP -1.22, HBA 4, HBD 4, PSA 115.73, QED 0.47
Compound (SMILES): CCCc1cc2c(oc(=O)n2C(C)C)c(CCC)c1O[C@H](C(=O)O)c1ccc(C(C)C)cc1
InChIKey: CMBADTBQKXKEOM-DEOSSOPVSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity for human PPAR alpha
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 453.58, ALogP 6.41, HBA 5, HBD 1, PSA 81.67, QED 0.38
Compound (SMILES): C[C@H](NC(=O)[C@@H](N)CC(=O)OCc1ccccc1)C(=O)O
InChIKey: YGOHRHZYOUUOMN-ONGXEEELSA-N
Target: Solute carrier family 15 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46059
Assay: Binding affinity against membrane transport protein PEPT1 in human Caco-2 cells
Measurement: Ki = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 294.31, ALogP 0.04, HBA 5, HBD 3, PSA 118.72, QED 0.61
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(-c2ccccc2)cc1)NC(=O)c1c(F)cc(F)cc1F)C(N)=O
InChIKey: GXPNPXHBPYGFKO-KXPNRLJCSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibitory concentration against the plasmepsin-1 of Plasmodium falciparum
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 656.7, ALogP 3.36, HBA 6, HBD 5, PSA 159.85, QED 0.16
Compound (SMILES): C[C@H](N)C(=O)N[C@@H](CO)C(=O)O
InChIKey: IPWKGIFRRBGCJO-IMJSIDKUSA-N
Target: Solute carrier family 15 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16348
Assay: Binding affinity to human PepT2 in SKTP cells
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 176.17, ALogP -2.1, HBA 4, HBD 4, PSA 112.65, QED 0.39
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCNC(c1ccccc1)c1ccccc1
InChIKey: IKBXPJRMNJNVCI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to inhibit HIV-1 reverse transcriptase activity (wild-type) by 50%
Measurement: EC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 336.39, ALogP 3.48, HBA 5, HBD 1, PSA 72.99, QED 0.53
Compound (SMILES): O=C(OCC(NC[C@H]1NC[C@H](O)[C@@H]1O)c1ccccc1)c1ccc(Br)cc1
InChIKey: DMUHMLRTLZPLJQ-NPKQBVGDSA-N
Target: Alpha-mannosidase (SINGLE PROTEIN), Glycine max
UniProt: Q9SEH8
Assay: Concentration of compound inhibiting alpha-Mannosidase isolated from Jack bean
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 435.32, ALogP 1.63, HBA 6, HBD 4, PSA 90.82, QED 0.49
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(C#CCCC(=O)O)c1Br
InChIKey: DWQGRIVGUVJVRF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory concentration against Pneumocystis carinii DHFR
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 405.25, ALogP 2.22, HBA 6, HBD 3, PSA 124.35, QED 0.65
Compound (SMILES): CCCC[C@H](N)C(=O)NC(=O)[C@H](C)N
InChIKey: TVASBTDEDVVYKU-BQBZGAKWSA-N
Target: Solute carrier family 15 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46059
Assay: Binding affinity against membrane transport protein PEPT1 in human Caco-2 cells
Measurement: Ki = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 201.27, ALogP -0.51, HBA 4, HBD 3, PSA 98.21, QED 0.56
Compound (SMILES): COc1ccc(C#CCCC(=O)O)cc1Cc1cnc2nc(N)nc(N)c2c1C
InChIKey: ODQMECXEXHILDP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory concentration against Pneumocystis carinii DHFR
Measurement: IC50 = 0.097 nM (pChEMBL 10.010000228881836)
Descriptors: MW 391.43, ALogP 2.31, HBA 7, HBD 3, PSA 137.24, QED 0.56
Compound (SMILES): C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: QXRNAOYBCYVZCD-BQBZGAKWSA-N
Target: Solute carrier family 15 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16348
Assay: Binding affinity to human PepT2 in SKTP cells
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 217.27, ALogP -0.97, HBA 4, HBD 4, PSA 118.44, QED 0.41
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(-c2ccc3c(c2)OCO3)cc1)NC(=O)c1c(F)cc(F)cc1F)C(N)=O
InChIKey: XYHRVSDQGNTVRS-WBPCDWGQSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibitory concentration against the plasmepsin-1 of Plasmodium falciparum
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 700.71, ALogP 3.09, HBA 8, HBD 5, PSA 178.31, QED 0.15
Compound (SMILES): COc1cccc(CCNC(=O)C[C@H](O)[C@H](COCc2ccc(-c3ccccc3)cc2)NC(=O)c2c(F)cc(F)cc2F)c1
InChIKey: CTXDQIFHYWGFBV-CONSDPRKSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibitory concentration against the plasmepsin-1 of Plasmodium falciparum
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 606.64, ALogP 5.2, HBA 5, HBD 3, PSA 96.89, QED 0.18
Compound (SMILES): COc1cccc(CCNC(=O)C[C@H](O)[C@H](COCc2ccc(-c3ccsc3)cc2)NC(=O)c2c(F)cc(F)cc2F)c1
InChIKey: TUYZMTOTGANLMU-VMPREFPWSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibitory concentration against the plasmepsin-1 of Plasmodium falciparum
Measurement: Ki = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 612.67, ALogP 5.27, HBA 6, HBD 3, PSA 96.89, QED 0.18
Compound (SMILES): O=C(C[C@H](O)[C@H](COCc1ccc(-c2ccccc2)cc1)NC(=O)c1c(F)cc(F)cc1F)NC1CCCCC1
InChIKey: NDWHOWIMYBKFHZ-NSOVKSMOSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibitory concentration against the plasmepsin-1 of Plasmodium falciparum
Measurement: Ki = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 554.61, ALogP 5.29, HBA 4, HBD 3, PSA 87.66, QED 0.3
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3CCC(=O)[C@@]3(C)C[C@H]12
InChIKey: DCKYPAZZUYXYTC-GCJOFGIHSA-N
Target: Transcriptional activator Myb (SINGLE PROTEIN), Gallus gallus
UniProt: P01103
Assay: Inhibition of c-Myb-induced mim-1 gene expression in doxycyclin-treated chicken HD11 cells after 24 hrs by GFP assay
Measurement: IC50 = 50003.45 nM (pChEMBL 4.300000190734863)
Descriptors: MW 248.32, ALogP 2.5, HBA 3, HBD 0, PSA 43.37, QED 0.49
Compound (SMILES): Cn1cccc1C(=O)[C@H](c1ccccc1)N1CCCCC1
InChIKey: JBCUNENIAGFXMM-KRWDZBQOSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration for rat Monoamine oxidase A
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 282.39, ALogP 3.44, HBA 3, HBD 0, PSA 25.24, QED 0.8
Compound (SMILES): Cn1cccc1C(=O)[C@@H](c1ccccc1)N1CCSCC1
InChIKey: XKTIMFPAATVVSC-MRXNPFEDSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration for rat Monoamine oxidase A
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 300.43, ALogP 3, HBA 4, HBD 0, PSA 25.24, QED 0.81
Compound (SMILES): O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]1Cc1ccccc1
InChIKey: GRWVBLRIPRGGPD-HOTGVXAUSA-N
Target: Cytochrome P450 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A0T9WNE5
Assay: Binding affinity to Mycobacterium tuberculosis CYP121 expressed in Escherichia coli HMS174 (DE3) by UV-visible scanning spectrophotometric analysis
Measurement: Kd = 80800 nM (pChEMBL 4.090000152587891)
Descriptors: MW 310.35, ALogP 1.16, HBA 3, HBD 3, PSA 78.43, QED 0.79
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1cccc(-c2ccsc2)c1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C)C(N)=O
InChIKey: KRMVRQTVFPNOPS-HCFKQQSISA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibitory concentration against the plasmepsin-1 of Plasmodium falciparum
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 708.88, ALogP 2.54, HBA 9, HBD 6, PSA 201.84, QED 0.11
Compound (SMILES): COc1ccc(OCCCC(=O)O)cc1Cc1cnc2nc(N)nc(N)c2c1C
InChIKey: XDSAURPJEDMHGD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory concentration against Pneumocystis carinii DHFR
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 397.44, ALogP 2.34, HBA 8, HBD 3, PSA 146.47, QED 0.49
Compound (SMILES): CCOC(=O)CCCCOc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1
InChIKey: MXQNQGPRVZDOOS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory concentration against Pneumocystis carinii DHFR
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 439.52, ALogP 3.21, HBA 9, HBD 2, PSA 135.47, QED 0.36
Compound (SMILES): CC(C)N1CCC(NC(=O)c2cc3cc(S(C)(=O)=O)ccc3n2Cc2cc(-c3ccc(Cl)s3)on2)CC1
InChIKey: ZEDLOMWFPPHULL-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity for human factor Xa
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 561.13, ALogP 5.07, HBA 8, HBD 1, PSA 97.44, QED 0.34
Compound (SMILES): CCC(=O)c1cc(C)c(OC(C(=O)O)c2ccccc2)c(C)c1
InChIKey: YLVZYHBHDMVNKK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity for human PPAR alpha
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 312.37, ALogP 4.1, HBA 3, HBD 1, PSA 63.6, QED 0.82
Compound (SMILES): CCC(=O)c1cc(Cl)c(OC(C(=O)O)c2ccccc2)c(Cl)c1
InChIKey: KKRZIQSSHRSOKO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity for human PPAR alpha
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 353.2, ALogP 4.79, HBA 3, HBD 1, PSA 63.6, QED 0.76
Compound (SMILES): O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]1Cc1ccc(O)cc1
InChIKey: NGPCLOGFGKJCBP-HOTGVXAUSA-N
Target: Cytochrome P450 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A0T9WNE5
Assay: Binding affinity to Mycobacterium tuberculosis CYP121 expressed in Escherichia coli HMS174 (DE3) by UV-visible scanning spectrophotometric analysis
Measurement: Kd = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 326.35, ALogP 0.87, HBA 4, HBD 4, PSA 98.66, QED 0.67
Compound (SMILES): CC(C)COC(=O)[C@@H]1C[C@H]2C[C@@H](Oc3ccccc3-c3nn[nH]n3)CC[C@H]2CN1
InChIKey: ZOQOMMJLTPWGSU-DFGXFYAUSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Inhibition of [3H]-AMPA binding to human GluR2 receptors expressed in HEK 293 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 399.5, ALogP 2.59, HBA 7, HBD 2, PSA 102.02, QED 0.72
Compound (SMILES): Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1Cc1c(F)cccc1F
InChIKey: YWEKAQYXDFMHKY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Binding affinity to wild type human C-terminal thrombin cleavage site-fused/ 6xHis-tagged JAK2 JH2 pseudokinase domain (536 to 812 residues) expressed in baculovirus infected sf9 insect cells measured for 1 hr in presence of fluorescein conjugate tracer by competitive fluorescence polarization assay
Measurement: Kd = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 380.38, ALogP 1.58, HBA 7, HBD 3, PSA 128.92, QED 0.62
Compound (SMILES): N[C@@H](CS)C(=O)NCC(=O)O
InChIKey: ZUKPVRWZDMRIEO-VKHMYHEASA-N
Target: Solute carrier family 15 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16348
Assay: Binding affinity to human PepT2 in SKTP cells
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 178.21, ALogP -1.56, HBA 4, HBD 4, PSA 92.42, QED 0.39
Compound (SMILES): CCCc1cc2c(=O)n(C3CCCCC3)oc2c(CCC)c1O[C@H](C(=O)O)c1ccc(C(C)C)cc1
InChIKey: DORFXNJOHDSOAZ-MHZLTWQESA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity for human PPAR alpha
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 493.64, ALogP 7.33, HBA 5, HBD 1, PSA 81.67, QED 0.32
Compound (SMILES): CCCc1cc(C(=O)C(C)C)cc(CCC)c1OC(C(=O)O)c1ccccc1
InChIKey: HPJVMPDKCNLPBA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity for human PPAR alpha
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 382.5, ALogP 5.64, HBA 3, HBD 1, PSA 63.6, QED 0.54
Compound (SMILES): CCCc1cc2c(oc(=O)n2C)c(CCC)c1O[C@H](C(=O)O)c1ccc(C(C)C)cc1
InChIKey: VSBAWOCZJWUIIT-QFIPXVFZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity for human PPAR alpha
Measurement: IC50 = 393 nM (pChEMBL 6.409999847412109)
Descriptors: MW 425.53, ALogP 5.36, HBA 5, HBD 1, PSA 81.67, QED 0.5
Compound (SMILES): CCCc1cc2c(oc(=O)n2CC(F)(F)F)c(CCC)c1O[C@H](C(=O)O)c1ccc(C(C)C)cc1
InChIKey: AQKZTRLPJFOUNN-QFIPXVFZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity for human PPAR alpha
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 493.52, ALogP 6.39, HBA 5, HBD 1, PSA 81.67, QED 0.35
Compound (SMILES): C[C@H](NC(=O)[C@@H](N)CO)C(=O)O
InChIKey: SSJMZMUVNKEENT-IMJSIDKUSA-N
Target: Solute carrier family 15 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16348
Assay: Binding affinity to human PepT2 in SKTP cells
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 176.17, ALogP -2.1, HBA 4, HBD 4, PSA 112.65, QED 0.39
Compound (SMILES): COc1ccc(C#CCCCCC(=O)O)cc1Cc1cnc2nc(N)nc(N)c2c1C
InChIKey: KGIGVDGEORZUCT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory concentration against Pneumocystis carinii DHFR
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 419.49, ALogP 3.09, HBA 7, HBD 3, PSA 137.24, QED 0.39
Compound (SMILES): CCNC(=O)c1n[nH]c(-c2cc(Cl)c(O)cc2O)c1-c1ccc(OC)cc1
InChIKey: HUNAOTXNHVALTN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZL6
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKD2
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 387.82, ALogP 3.57, HBA 5, HBD 4, PSA 107.47, QED 0.54
Compound (SMILES): CCC(CC)COC(=O)[C@@H]1C[C@H]2C[C@@H](Nc3ccccc3-c3nn[nH]n3)CC[C@H]2CN1
InChIKey: KQDBQKHPLFHNIW-NYUBLWNDSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Inhibition of [3H]-AMPA binding to human GluR2 receptors expressed in HEK 293 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 426.57, ALogP 3.4, HBA 7, HBD 3, PSA 104.82, QED 0.56
Compound (SMILES): Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=O)Nc1c(F)cccc1F
InChIKey: JBOXDNIWQACYPW-UHFFFAOYSA-N
Target: Interferon-induced, double-stranded RNA-activated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P19525
Assay: Inhibition of human recombinant PKR autophosphorylation using poly[I:C] after 10 mins by luminescent assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 409.38, ALogP 1.61, HBA 8, HBD 4, PSA 158.02, QED 0.51
Compound (SMILES): C=C1C(=O)O[C@@H]2[C@H]3C(C)=CC[C@H](O)[C@]3(C)CC[C@@H]12
InChIKey: PLSSEPIRACGCBO-AIUMHDJVSA-N
Target: Transcriptional activator Myb (SINGLE PROTEIN), Gallus gallus
UniProt: P01103
Assay: Inhibition of c-Myb-induced mim-1 gene expression in doxycyclin-treated chicken HD11 cells after 24 hrs by GFP assay
Measurement: IC50 = 50003.45 nM (pChEMBL 4.300000190734863)
Descriptors: MW 248.32, ALogP 2.21, HBA 3, HBD 1, PSA 46.53, QED 0.41
Compound (SMILES): O[C@H]1[C@@H](O)CN[C@@H]1CNCc1ccccc1
InChIKey: SXQQUIDMNYCBEU-GRYCIOLGSA-N
Target: Alpha-mannosidase (SINGLE PROTEIN), Glycine max
UniProt: Q9SEH8
Assay: Concentration of compound inhibiting alpha-Mannosidase isolated from Jack bean
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 222.29, ALogP -0.53, HBA 4, HBD 4, PSA 64.52, QED 0.55
Compound (SMILES): Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=O)c1c(F)cccc1F
InChIKey: KDKUVYLMPJIGKA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K4
Assay: Binding constant for MAP4K5 kinase domain
Measurement: Kd = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 394.36, ALogP 1.22, HBA 8, HBD 3, PSA 145.99, QED 0.6
Compound (SMILES): Nc1nc(N)c2nc(CN3c4ccccc4C=Cc4c(C#CCC(=O)O)cccc43)cnc2n1
InChIKey: KOMMMDLJBSKWOZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory concentration against Pneumocystis carinii DHFR
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 449.47, ALogP 3.23, HBA 8, HBD 3, PSA 144.14, QED 0.4
Compound (SMILES): CNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c(c2)O/C(=C\c2cccc4ccccc24)C3=O)c1
InChIKey: JAEZFUCFEMHOTF-FSGOGVSDSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE
Measurement: IC50 = 6860 nM (pChEMBL 5.159999847412109)
Descriptors: MW 522.6, ALogP 6.08, HBA 6, HBD 1, PSA 77.1, QED 0.21
Compound (SMILES): CCCc1cc(C(=O)CC)cc(Cl)c1O[C@H](C(=O)O)c1ccc(C(C)C)cc1
InChIKey: VMIYOZFIEXHSPN-QFIPXVFZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity for human PPAR alpha
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 402.92, ALogP 6.21, HBA 3, HBD 1, PSA 63.6, QED 0.51
Compound (SMILES): C[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: OHGNSVACHBZKSS-KWQFWETISA-N
Target: Solute carrier family 15 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16348
Assay: Binding affinity to human PepT2 in SKTP cells
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 275.31, ALogP 0.63, HBA 3, HBD 4, PSA 108.21, QED 0.64
Compound (SMILES): COc1ccc(C#CCCCC(=O)O)c(Cc2cnc3nc(N)nc(N)c3c2C)c1
InChIKey: MAWHZPJVFGJFTF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory concentration against Pneumocystis carinii DHFR
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 405.46, ALogP 2.7, HBA 7, HBD 3, PSA 137.24, QED 0.42
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1ccc(CN2C(=O)C(=O)c3cc(I)ccc32)s1
InChIKey: QLHBUHQTCJSYDO-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: In vitro inhibitory concentration against SARS coronavirus main protease (SARS CoV 3C-like protease)
Measurement: IC50 = 12570 nM (pChEMBL 4.900000095367432)
Descriptors: MW 522.75, ALogP 4.99, HBA 4, HBD 1, PSA 66.48, QED 0.39
Compound (SMILES): Cn1cccc1C(=O)C(c1ccccc1)N1C(=O)c2ccccc2C1=O
InChIKey: QMTVHPLEHMWCQV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration for rat Monoamine oxidase A
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 344.37, ALogP 3.25, HBA 4, HBD 0, PSA 59.38, QED 0.54
Compound (SMILES): CCCCN(CC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](Cc1ccccc1)C(=O)N(CCCN=C(N)N)CC(=O)N(CCc1c[nH]c2ccccc12)CC(=O)NCC(N)=O)C(C)=O
InChIKey: CUXFGPHBQAHDES-PQQNNWGCSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Effective concentration against human melanocortin receptor-3 expressed in 293 HEK cells
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 918.11, ALogP -1.26, HBA 10, HBD 9, PSA 326.63, QED 0.02
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)NCC(=O)N(CCCCN)CC(=O)N[C@H](Cc1ccccc1)C(=O)N(CCCN=C(N)N)CC(=O)N(CCc1c[nH]c2ccccc12)CC(=O)NCC(N)=O
InChIKey: IHNVGECPERYALR-PQQNNWGCSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Effective concentration against human melanocortin receptor-3 expressed in 293 HEK cells
Measurement: EC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 918.11, ALogP -1.26, HBA 10, HBD 9, PSA 326.63, QED 0.02
Compound (SMILES): CCCCN(CC(=O)NCC(=O)N(CCCCN)CC(=O)N[C@H](Cc1ccccc1)C(=O)N(CCCN=C(N)N)CC(=O)N(CCc1c[nH]c2ccccc12)CC(=O)NCC(N)=O)C(C)=O
InChIKey: ORGNWZMVZFBZJX-DIPNUNPCSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Effective concentration against human melanocortin receptor-3 expressed in 293 HEK cells
Measurement: EC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 918.11, ALogP -1.31, HBA 10, HBD 8, PSA 317.84, QED 0.02
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)C2=NO[C@]3(C2)C[C@@H](CNC2NC=CN2)N(C(=O)OCc2ccccc2)C3)C(=O)O)c(C)c1
InChIKey: KVWSUPBEKULILJ-OBFLODNTSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha5-beta1 integrin receptor in ELISA
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 669.76, ALogP 0.92, HBA 11, HBD 6, PSA 199.79, QED 0.19
Compound (SMILES): C[C@@H](C(=O)O)c1ccc(-c2ccccc2)c(F)c1
InChIKey: SYTBZMRGLBWNTM-SNVBAGLBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase (unknown origin) assessed as reduction in amyloid beta levels
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 244.26, ALogP 3.68, HBA 1, HBD 1, PSA 37.3, QED 0.89
Compound (SMILES): C[C@H](C(=O)O)c1ccc(-c2ccccc2)c(F)c1
InChIKey: SYTBZMRGLBWNTM-JTQLQIEISA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 244.26, ALogP 3.68, HBA 1, HBD 1, PSA 37.3, QED 0.89
Compound (SMILES): COc1cc(N)cc(NS(=O)(=O)c2ccc(N)cc2)c1
InChIKey: UYFPAWMKXVKTSU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity for human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 293.35, ALogP 1.66, HBA 5, HBD 3, PSA 107.44, QED 0.74
Compound (SMILES): CNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c(c2)O/C(=C\c2ccc4ccccc4c2)C3=O)c1
InChIKey: KMSYVNUQWIRJRE-FSGOGVSDSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE
Measurement: IC50 = 3410 nM (pChEMBL 5.46999979019165)
Descriptors: MW 522.6, ALogP 6.08, HBA 6, HBD 1, PSA 77.1, QED 0.21
Compound (SMILES): CNC(=O)Oc1cccc(CN(C)CCCCCCCOc2ccc3c(c2)O/C(=C\c2c4ccccc4cc4ccccc24)C3=O)c1
InChIKey: SGDJPNXFOBBUMA-HBAMXUDRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 79.1 nM (pChEMBL 7.099999904632568)
Descriptors: MW 628.77, ALogP 8.79, HBA 6, HBD 1, PSA 77.1, QED 0.08
Compound (SMILES): CNC(=O)Oc1cccc(CN(C)CCCCCCCOc2ccc3c(c2)O/C(=C\c2ccc(Cl)c(Cl)c2)C3=O)c1
InChIKey: PZMSOLAGWTYVMG-FSGOGVSDSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 597.54, ALogP 7.79, HBA 6, HBD 1, PSA 77.1, QED 0.16
Compound (SMILES): CCCc1cc(C(=O)CC)cc(CCC)c1O[C@@H](C(=O)O)c1ccc(C(C)C)cc1
InChIKey: BLBKQSCECDPYAW-RUZDIDTESA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity for human PPAR alpha
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 410.55, ALogP 6.51, HBA 3, HBD 1, PSA 63.6, QED 0.43
Compound (SMILES): CC(C)N1CCC(NC(=O)c2cc3cc(Br)ccc3n2Cc2cc(-c3ccc(Cl)s3)on2)CC1
InChIKey: GCPRDYGAADRGPV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity for human factor Xa
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 561.93, ALogP 6.42, HBA 6, HBD 1, PSA 63.3, QED 0.29
Compound (SMILES): COc1ccc(OCCCCCC(=O)O)cc1Cc1cnc2nc(N)nc(N)c2c1C
InChIKey: MMMXXNOXIQPQHJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory concentration against Pneumocystis carinii DHFR
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 425.49, ALogP 3.12, HBA 8, HBD 3, PSA 146.47, QED 0.42
Compound (SMILES): N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: KRCAKIVDAFTTGJ-ARVREXMNSA-N
Target: Solute carrier family 15 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16348
Assay: Binding affinity to human PepT2 in SKTP cells
Measurement: Ki = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 576.66, ALogP 3.54, HBA 4, HBD 7, PSA 168.89, QED 0.12
Compound (SMILES): CC(C)N1CCC(NC(=O)c2cc3c(Cl)cccc3n2Cc2cc(-c3ccc(Cl)s3)on2)CC1
InChIKey: VZGXXNKOVRJPAJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity for human factor Xa
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 517.48, ALogP 6.32, HBA 6, HBD 1, PSA 63.3, QED 0.33
Compound (SMILES): CCCc1cc2c(oc(=O)n2CC)c(CCC)c1O[C@H](C(=O)O)c1ccc(Cl)cc1
InChIKey: MRDSYNWVYIQSFB-FQEVSTJZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity for human PPAR alpha
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 431.92, ALogP 5.38, HBA 5, HBD 1, PSA 81.67, QED 0.49
Compound (SMILES): CC#C[C@]1(O)CCC2C3CCC4CC(=O)CCC4=C3C(c3ccc(N(C)C)cc3)C[C@@]21C
InChIKey: CBRSQISSOYDHQA-OYPKFWCBSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity for Glucocorticoid receptor in MMTV transactivation assay in human A549 lung epithelial cells at 10 uM
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 431.62, ALogP 5.49, HBA 3, HBD 1, PSA 40.54, QED 0.5
Compound (SMILES): CNC(=O)Oc1cccc(CN(C)CCCCCCCOc2ccc3c(c2)O/C(=C\c2cc(OC)c(OC)c(OC)c2)C3=O)c1
InChIKey: FIGDFKBRWHQHDX-FSGOGVSDSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 618.73, ALogP 6.51, HBA 9, HBD 1, PSA 104.79, QED 0.14
Compound (SMILES): CNC(=O)Oc1cccc(CN(C)CCCCCCCOc2ccc3c(c2)O/C(=C\c2cccc4ccccc24)C3=O)c1
InChIKey: WNFYHXIHRPVKKQ-XSVYLIDLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE
Measurement: IC50 = 2760 nM (pChEMBL 5.559999942779541)
Descriptors: MW 578.71, ALogP 7.64, HBA 6, HBD 1, PSA 77.1, QED 0.13
Compound (SMILES): CCC(=O)Oc1cccc(CN(C)CCCCCCCOc2ccc3c(c2)O/C(=C\c2ccc4ccccc4c2)C3=O)c1
InChIKey: ZQIJTMWONIMKMF-BGDIREAQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE
Measurement: IC50 = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 577.72, ALogP 8.23, HBA 6, HBD 0, PSA 65.07, QED 0.07
Compound (SMILES): CCCc1cc(C(=O)CC)cc(CCC)c1O[C@H](C(=O)O)c1ccc(CC(C)C)cc1
InChIKey: HRTLXQVBSLLONR-SANMLTNESA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity for human PPAR alpha
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 424.58, ALogP 6.59, HBA 3, HBD 1, PSA 63.6, QED 0.39
Compound (SMILES): O[C@H]1[C@@H](O)CN[C@@H]1CNC(COCc1ccccc1)c1ccccc1
InChIKey: KZSSARKFPULSJW-ZZQCPNMFSA-N
Target: Alpha-mannosidase (SINGLE PROTEIN), Glycine max
UniProt: Q9SEH8
Assay: Inhibition of alpha-Mannosidase isolated from Jack bean
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 342.44, ALogP 1.23, HBA 5, HBD 4, PSA 73.75, QED 0.58
Compound (SMILES): CNCc1ccccc1Sc1ccc(CO)cc1N
InChIKey: MVOUTMRHQVFORJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: In vitro inhibition of [3H]citalopram binding to human serotonin transporter expressed in human HEK293 cells
Measurement: Ki = 15.11 nM (pChEMBL 7.820000171661377)
Descriptors: MW 274.39, ALogP 2.63, HBA 4, HBD 3, PSA 58.28, QED 0.73
Compound (SMILES): NCc1cn(S(=O)(=O)c2ccccc2)c2ccccc12
InChIKey: WOMZUJKTJYYGFZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity for human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 286.36, ALogP 2.34, HBA 4, HBD 1, PSA 65.09, QED 0.8
Compound (SMILES): CC[N+](C)(CC)CCc1cn(S(=O)(=O)c2ccc(NC(C)=O)cc2)c2ccc(OC)cc12
InChIKey: YHVIOMNAUGFZNJ-UHFFFAOYSA-O
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity for human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 458.6, ALogP 3.87, HBA 5, HBD 1, PSA 77.4, QED 0.49
Compound (SMILES): O=S(=O)(Oc1ccc2[nH]cc(C3CCNCC3)c2c1)c1c(F)cccc1F
InChIKey: VYCLRWMLOXLEMB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity for human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 392.43, ALogP 3.68, HBA 4, HBD 2, PSA 71.19, QED 0.66
Compound (SMILES): Nc1ccc(S(=O)(=O)Nc2cccc(N)c2)cc1
InChIKey: AETYVJKNUMRBSP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity for human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 263.32, ALogP 1.65, HBA 4, HBD 3, PSA 98.21, QED 0.73
Compound (SMILES): CON1CCN(c2ccc(S(=O)(=O)c3cccc4ccccc34)cc2)CC1
InChIKey: GMOPCGVPTZNGHY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity for human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 382.49, ALogP 3.36, HBA 5, HBD 0, PSA 49.85, QED 0.69
Compound (SMILES): CCCc1cc2c(=O)n(C)oc2c(CCC)c1O[C@H](C(=O)O)c1ccccc1
InChIKey: LODDUXNJHHRABT-IBGZPJMESA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity for human PPAR alpha
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 383.44, ALogP 4.24, HBA 5, HBD 1, PSA 81.67, QED 0.63
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCSC(c1ccccc1)c1ccccc1
InChIKey: VMWDSEAJSUHMKI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to inhibit HIV-1 reverse transcriptase activity of wild-type enzyme
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 353.45, ALogP 4.62, HBA 5, HBD 0, PSA 60.96, QED 0.46
Compound (SMILES): COc1ccc(OCc2ccccc2)c(Cc2cnc3nc(N)nc(N)c3c2C)c1
InChIKey: DSEIBQNRLLYRRC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory concentration against Pneumocystis carinii DHFR
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 401.47, ALogP 3.68, HBA 7, HBD 2, PSA 109.17, QED 0.51
Compound (SMILES): CCCc1cc(C(=O)c2ccccc2)cc(CCC)c1OC(C(=O)O)c1ccccc1
InChIKey: MKPLSEQCTOWGFL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity for human PPAR alpha
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 416.52, ALogP 6.03, HBA 3, HBD 1, PSA 63.6, QED 0.41
Compound (SMILES): CC(C)N1CCC(NC(=O)c2cc3cccc(Cl)c3n2Cc2cc(-c3ccc(Cl)s3)on2)CC1
InChIKey: NCAGDRYDCZWAGC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity for human factor Xa
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 517.48, ALogP 6.32, HBA 6, HBD 1, PSA 63.3, QED 0.33
Compound (SMILES): CC(=O)OC[C@]12[C@H](OC(=O)c3ccccc3)C(=O)[C@@H]3[C@@H](OC(C)=O)[C@]1(OC3(C)C)[C@H](C)C[C@H](OC(C)=O)[C@@H]2OC(=O)c1ccccc1
InChIKey: UPKPCBUBBFEYEF-OVJAYBENSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay
Measurement: Ki = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 650.68, ALogP 3.64, HBA 12, HBD 0, PSA 157.8, QED 0.3
Compound (SMILES): NCc1cn(S(=O)(=O)c2ccc(N)cc2)c2ccccc12
InChIKey: LYJSAJSMRVBEDC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity for human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 301.37, ALogP 1.92, HBA 5, HBD 2, PSA 91.11, QED 0.72
Compound (SMILES): CC(C(=O)c1cccn1C)N1CCCCC1
InChIKey: XUNJRFJLOXYNRL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration for rat Monoamine oxidase A
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 220.32, ALogP 2.08, HBA 3, HBD 0, PSA 25.24, QED 0.73
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)NCC(=O)N(CCCCN)CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N(CC(=O)NCC(N)=O)Cc1c[nH]c2ccccc12
InChIKey: GJRWWAJUJBKGQU-QGBCWPEESA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Effective concentration against human melanocortin receptor-3 expressed in 293 HEK cells
Measurement: EC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 904.09, ALogP -1.26, HBA 10, HBD 10, PSA 335.42, QED 0.02
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](Cc1ccccc1)C(=O)N(CCCN=C(N)N)CC(=O)N(CC(=O)NCC(N)=O)Cc1c[nH]c2ccccc12
InChIKey: HXZUURPOFOTOOL-QGBCWPEESA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Effective concentration against human melanocortin receptor-3 expressed in 293 HEK cells
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 904.09, ALogP -1.26, HBA 10, HBD 10, PSA 335.42, QED 0.02
Compound (SMILES): CCCCN(CC(=O)NCC(=O)N(CCCCN)CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N(CC(=O)NCC(N)=O)Cc1c[nH]c2ccccc12)C(C)=O
InChIKey: QTKFKVVSWRNJTC-MPQUPPDSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration against human melanocortin receptor-4 expressed in 293 HEK cells
Measurement: EC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 904.09, ALogP -1.3, HBA 10, HBD 9, PSA 326.63, QED 0.02
Compound (SMILES): CCCCN(CC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](Cc1ccccc1)C(=O)N(CCCN=C(N)N)CC(=O)N(CC(=O)NCC(N)=O)Cc1c[nH]c2ccccc12)C(C)=O
InChIKey: YFRQSEJYHOCRNR-MPQUPPDSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration against human melanocortin receptor-4 expressed in 293 HEK cells
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 904.09, ALogP -1.3, HBA 10, HBD 9, PSA 326.63, QED 0.02
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)NCC(=O)N(CCCCN)CC(=O)N[C@H](Cc1ccccc1)C(=O)N(CCCN=C(N)N)CC(=O)N(CC(=O)NCC(N)=O)Cc1c[nH]c2ccccc12
InChIKey: LZRRYVADQMKIHK-MPQUPPDSSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Effective concentration against human melanocortin receptor-3 expressed in 293 HEK cells
Measurement: EC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 904.09, ALogP -1.3, HBA 10, HBD 9, PSA 326.63, QED 0.02
Compound (SMILES): CCCCN(CC(=O)NCC(=O)N(CCCCN)CC(=O)N[C@H](Cc1ccccc1)C(=O)N(CCCN=C(N)N)CC(=O)N(CC(=O)NCC(N)=O)Cc1c[nH]c2ccccc12)C(C)=O
InChIKey: ZOTOEZBDEXRVQQ-PSXMRANNSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration against human melanocortin receptor-4 expressed in 293 HEK cells
Measurement: EC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 904.09, ALogP -1.35, HBA 10, HBD 8, PSA 317.84, QED 0.02
Compound (SMILES): Cn1cccc1C(=O)[C@@H](c1ccccc1)N1CCCC1
InChIKey: CEUDXLQWFMCTJL-MRXNPFEDSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration for rat Monoamine oxidase A
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 268.36, ALogP 3.04, HBA 3, HBD 0, PSA 25.24, QED 0.8
Compound (SMILES): Cn1cccc1C(=O)[C@H](c1ccccc1)N1CCCC1
InChIKey: CEUDXLQWFMCTJL-INIZCTEOSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration for rat Monoamine oxidase A
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 268.36, ALogP 3.04, HBA 3, HBD 0, PSA 25.24, QED 0.8
Compound (SMILES): CCOC(=O)c1[nH]c2ccccc2c1CCN
InChIKey: GJJYQBVSOPSDHC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity for human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 232.28, ALogP 1.85, HBA 3, HBD 2, PSA 68.11, QED 0.79
Compound (SMILES): COc1cccc(-c2noc(-c3[nH]c4ccccc4c3CCN)n2)c1
InChIKey: PYDHYGNJYZFRCO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity for human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 334.38, ALogP 3.39, HBA 5, HBD 2, PSA 89.96, QED 0.58
Compound (SMILES): Cc1noc(=O)c2ccc(NC(=O)C(O)(CC3CCc4ccccc43)C(F)(F)F)cc12
InChIKey: WGSIGPYXHNEBKE-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity for Glucocorticoid receptor in MMTV transactivation assay in human A549 lung epithelial cells at 10 uM
Measurement: IC50 = 4786.3 nM (pChEMBL 5.320000171661377)
Descriptors: MW 432.4, ALogP 3.85, HBA 5, HBD 2, PSA 92.43, QED 0.65
Compound (SMILES): Nc1nc(N)c2nc(CN3c4ccccc4C=Cc4c(C#CCCCC(=O)O)cccc43)cnc2n1
InChIKey: BAGQIJPKNANUQO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory concentration against Pneumocystis carinii DHFR
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 477.53, ALogP 4.01, HBA 8, HBD 3, PSA 144.14, QED 0.29
Compound (SMILES): CNC(=O)Oc1cccc(CN(C)CCCCCCCOc2ccc3c(c2)OC/C(=C\c2cc(OC)c(OC)c(OC)c2)C3=O)c1
InChIKey: VPPSWJWBTQDKEJ-OVVQPSECSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE
Measurement: IC50 = 9810 nM (pChEMBL 5.010000228881836)
Descriptors: MW 632.75, ALogP 6.55, HBA 9, HBD 1, PSA 104.79, QED 0.14
Compound (SMILES): N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: WVHUFSCKCBQKJW-HKUYNNGSSA-N
Target: Solute carrier family 15 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16348
Assay: Binding affinity to human PepT2 in SKTP cells
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 424.46, ALogP 0.67, HBA 5, HBD 6, PSA 157.54, QED 0.3
Compound (SMILES): CCCc1cc(C(=O)CC)cc(CCC)c1OC(C(=O)O)c1ccccc1
InChIKey: BMPWRPJAGOEYLP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity for human PPAR alpha
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 368.47, ALogP 5.39, HBA 3, HBD 1, PSA 63.6, QED 0.57
Compound (SMILES): CC(C)C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIKey: QMKFDEUJGYNFMC-AVGNSLFASA-N
Target: Solute carrier family 15 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46059
Assay: Binding affinity against membrane transport protein PEPT1 in human Caco-2 cells
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 384.48, ALogP -1.03, HBA 5, HBD 5, PSA 177.13, QED 0.18
Compound (SMILES): CCCc1cc2c(oc(=O)n2CCC)c(CCC)c1O[C@H](C(=O)O)c1ccc(C(C)C)cc1
InChIKey: VGNJRUSCVGOQDZ-DEOSSOPVSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity for human PPAR alpha
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 453.58, ALogP 6.24, HBA 5, HBD 1, PSA 81.67, QED 0.37
Compound (SMILES): CCCCNC(=O)C[C@H](O)[C@H](COCc1ccc(-c2ccc3c(c2)OCO3)cc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C
InChIKey: HYNVYNNQZORRBL-HPSLPFNASA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibitory concentration against the plasmepsin-1 of Plasmodium falciparum
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 618.73, ALogP 3.6, HBA 8, HBD 4, PSA 148.11, QED 0.18
Compound (SMILES): CCN(CC)CCCCNc1cc2nc(NC(=O)NC(C)(C)C)c(-c3ccccc3)cc2cn1
InChIKey: GMRQZYNUHURXII-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human fibroblast growth factor receptor 1
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 462.64, ALogP 5.75, HBA 5, HBD 3, PSA 82.18, QED 0.33
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: OIZVBIOZOWQPPG-KHMBKLQOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against dipeptidylpeptidase IV was determined
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 344.41, ALogP 3.49, HBA 2, HBD 1, PSA 46.33, QED 0.92
Compound (SMILES): O=C(OCC(NC[C@H]1NC[C@H](O)[C@@H]1O)c1ccccc1)c1ccccc1F
InChIKey: QQGVPSUXPTWEQC-NPKQBVGDSA-N
Target: Alpha-mannosidase (SINGLE PROTEIN), Glycine max
UniProt: Q9SEH8
Assay: Concentration of compound inhibiting alpha-Mannosidase isolated from Jack bean
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 374.41, ALogP 1.01, HBA 6, HBD 4, PSA 90.82, QED 0.54
Compound (SMILES): CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](OC(C)=O)[C@]1(OC3(C)C)[C@H](C)C[C@H](OC(C)=O)[C@@H]2OC(C)=O
InChIKey: YLPWIVXPAOTLTE-MDUHTVMBSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay
Measurement: Ki = 9830 nM (pChEMBL 5.010000228881836)
Descriptors: MW 526.54, ALogP 1.05, HBA 12, HBD 0, PSA 157.8, QED 0.36
Compound (SMILES): CC(=O)OC[C@]12[C@@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@@H](OC(C)=O)[C@]1(OC3(C)C)[C@H](C)C[C@H](OC(C)=O)[C@@H]2OC(C)=O
InChIKey: ZMFWEJXNCWIVOL-FPJSXKKWSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay
Measurement: Ki = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 694.73, ALogP 4, HBA 13, HBD 0, PSA 167.03, QED 0.27
Compound (SMILES): CNC(=O)Oc1cccc(CN(C)CCCCCCCOc2ccc3c(c2)CC/C(=C\c2cc(OC)c(OC)c(OC)c2)C3=O)c1
InChIKey: FMNIEHIAIMPDIG-ZTKZIYFRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE
Measurement: IC50 = 4940 nM (pChEMBL 5.309999942779541)
Descriptors: MW 630.78, ALogP 7.1, HBA 8, HBD 1, PSA 95.56, QED 0.13
Compound (SMILES): CCCc1cc(C(=O)CC)cc(CCC)c1O[C@H](C(=O)O)c1ccc(C(F)(F)F)cc1
InChIKey: GYUDZHCBKASPDK-QFIPXVFZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity for human PPAR gamma
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 436.47, ALogP 6.41, HBA 3, HBD 1, PSA 63.6, QED 0.44
Compound (SMILES): CCCc1cc(C(=O)CC)cc(CCC)c1NC(C(=O)O)c1ccc(C(C)C)cc1
InChIKey: DCBJNLJZSGHLEP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity for human PPAR alpha
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 409.57, ALogP 6.55, HBA 3, HBD 2, PSA 66.4, QED 0.41
Compound (SMILES): COc1ccc(I)cc1Cc1cnc2nc(N)nc(N)c2c1C
InChIKey: CFTCUSCIZZTKPF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory concentration against Pneumocystis carinii DHFR
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 421.24, ALogP 2.7, HBA 6, HBD 2, PSA 99.94, QED 0.63
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(-c2ccsc2)cc1)NC(=O)c1c(F)cc(F)cc1F)C(N)=O
InChIKey: AGHBAKADTCMYIY-RCZUJUSPSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibitory concentration against the plasmepsin-1 of Plasmodium falciparum
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 662.73, ALogP 3.42, HBA 7, HBD 5, PSA 159.85, QED 0.16
Compound (SMILES): C#Cc1cc(CNC(=O)CCCCCCCC)cc(OC)c1O
InChIKey: QWOMNESNGFZKAG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of 100 nM capsaicin effect on intracellular [Ca2+] concentration in HEK293 cells expressing human TRPV1
Measurement: IC50 = 2740 nM (pChEMBL 5.559999942779541)
Descriptors: MW 317.43, ALogP 3.75, HBA 3, HBD 2, PSA 58.56, QED 0.51
Compound (SMILES): O=C(NCC(NC[C@H]1NC[C@H](O)[C@@H]1O)c1ccccc1)c1cccc(Br)c1
InChIKey: SKFWLOWKPLIHHW-XVLXNVKGSA-N
Target: Alpha-mannosidase (SINGLE PROTEIN), Glycine max
UniProt: Q9SEH8
Assay: Concentration of compound inhibiting alpha-Mannosidase isolated from Jack bean
Measurement: IC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 434.33, ALogP 1.2, HBA 5, HBD 5, PSA 93.62, QED 0.45
Compound (SMILES): O[C@H]1[C@@H](O)CN[C@@H]1CNC1CCc2ccccc21
InChIKey: WHMUBFWFVIHUPX-WTUNAVPPSA-N
Target: Alpha-mannosidase (SINGLE PROTEIN), Glycine max
UniProt: Q9SEH8
Assay: Concentration of compound inhibiting alpha-Mannosidase isolated from Jack bean
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 248.33, ALogP -0.04, HBA 4, HBD 4, PSA 64.52, QED 0.61
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H](CNCc2ccccc2)N[C@@H]1O
InChIKey: GTWDNIHZCBBNKH-DDHJBXDOSA-N
Target: Alpha-mannosidase (SINGLE PROTEIN), Glycine max
UniProt: Q9SEH8
Assay: Concentration of compound inhibiting alpha-Mannosidase isolated from Jack bean
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 238.29, ALogP -1.21, HBA 5, HBD 5, PSA 84.75, QED 0.45
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1cccc(Br)c1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C)C(N)=O
InChIKey: FEFUCXDVRGVBHX-QPGFMSSHSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibitory concentration against the plasmepsin-1 of Plasmodium falciparum
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 705.65, ALogP 1.57, HBA 8, HBD 6, PSA 201.84, QED 0.13