lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCCOC(=O)/C=C/c1cc(=O)c(O)co1
InChIKey: WYQCETVWZSXAHG-NSCUHMNNSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 98100 nM (pChEMBL 4.010000228881836)
Descriptors: MW 240.21, ALogP 0.55, HBA 6, HBD 1, PSA 85.97, QED 0.46
Compound (SMILES): COCCOCCOC(=O)/C=C/c1cc(=O)c(O)co1
InChIKey: ZSRGSEBDMREOGG-NSCUHMNNSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 59100 nM (pChEMBL 4.230000019073486)
Descriptors: MW 284.26, ALogP 0.56, HBA 7, HBD 1, PSA 95.2, QED 0.42
Compound (SMILES): COCCOCCOCCOC(=O)/C=C/c1cc(=O)c(O)co1
InChIKey: OCHHZZGKQUZURQ-NSCUHMNNSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 67600 nM (pChEMBL 4.170000076293945)
Descriptors: MW 328.32, ALogP 0.58, HBA 8, HBD 1, PSA 104.43, QED 0.36
Compound (SMILES): O=C(/C=C/c1cc(=O)c(O)co1)OCCO
InChIKey: VUHIJPMABQYQGR-OWOJBTEDSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 74900 nM (pChEMBL 4.130000114440918)
Descriptors: MW 226.18, ALogP -0.11, HBA 6, HBD 2, PSA 96.97, QED 0.55
Compound (SMILES): Cc1nnc(S(=O)(=O)c2c[nH]c3cccc(OCC(=O)NS(=O)(=O)c4cc(Cl)c(Cl)s4)c23)s1
InChIKey: MKFBWYGUJNUOBI-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 567.48, ALogP 3.41, HBA 10, HBD 2, PSA 148.18, QED 0.35
Compound (SMILES): O=C(COc1cccc2[nH]cc(S(=O)(=O)c3ccc(Cl)cc3Cl)c12)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIKey: OFPPBUAABJHCMT-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor
Measurement: IC50 = 44.8 nM (pChEMBL 7.349999904632568)
Descriptors: MW 614.34, ALogP 5.56, HBA 7, HBD 2, PSA 122.4, QED 0.28
Compound (SMILES): O=C(COc1cccc2[nH]cc(S(=O)(=O)c3ccc(F)cc3F)c12)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIKey: TZFBULAUSMNNAG-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor
Measurement: IC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 581.43, ALogP 4.53, HBA 7, HBD 2, PSA 122.4, QED 0.31
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c[nH]c3cccc(OCC(=O)NS(=O)(=O)c4cc(Cl)c(Cl)s4)c23)c(C)c1
InChIKey: JWGRIHCRFPDRTK-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 573.5, ALogP 4.87, HBA 7, HBD 2, PSA 122.4, QED 0.33
Compound (SMILES): O=[N+]([O-])c1ccc(N2CC[C@@H]3CN[C@@H]3C2)cn1
InChIKey: OBAMBLJKDDEQNH-PSASIEDQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 2.455 nM (pChEMBL 8.609999656677246)
Descriptors: MW 234.26, ALogP 0.79, HBA 5, HBD 1, PSA 71.3, QED 0.6
Compound (SMILES): COc1cc(N2CC[C@@H]3CN[C@@H]3C2)cnc1Br
InChIKey: FJKQHBMPUUMOOC-PSASIEDQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 0.06918 nM (pChEMBL 10.15999984741211)
Descriptors: MW 298.18, ALogP 1.65, HBA 4, HBD 1, PSA 37.39, QED 0.84
Compound (SMILES): O=C(Nc1ccncc1)c1cc(Cl)ccc1O
InChIKey: GOFGQNJZBLJUBR-UHFFFAOYSA-N
Target: Calcium-activated potassium channel subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12791
Assay: Activation of BK channel-mediated vasorelaxation activity assessed as reduction in KCl-induced contractile tone
Measurement: IC50 = 11748.98 nM (pChEMBL 4.929999828338623)
Descriptors: MW 248.67, ALogP 2.69, HBA 3, HBD 2, PSA 62.22, QED 0.86
Compound (SMILES): O=C(Nc1cc(Cl)ccc1O)c1cccc(Cl)c1
InChIKey: ZEIIICBMUUUYHI-UHFFFAOYSA-N
Target: Calcium-activated potassium channel subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12791
Assay: Activation of BK channel-mediated vasorelaxation activity assessed as reduction in KCl-induced contractile tone
Measurement: IC50 = 11748.98 nM (pChEMBL 4.929999828338623)
Descriptors: MW 282.13, ALogP 3.95, HBA 2, HBD 2, PSA 49.33, QED 0.82
Compound (SMILES): COc1ccc(Cl)cc1C(=O)Nc1ccncc1
InChIKey: XNSYDSWTCWLVTM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 262.7, ALogP 3, HBA 3, HBD 1, PSA 51.22, QED 0.93
Compound (SMILES): COc1ccccc1C(=O)Nc1cc(C)ccc1O
InChIKey: DRCGRECEEUKGPT-UHFFFAOYSA-N
Target: Calcium-activated potassium channel subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12791
Assay: Activation of BK channel-mediated vasorelaxation activity assessed as reduction in KCl-induced contractile tone
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 257.29, ALogP 2.96, HBA 3, HBD 2, PSA 58.56, QED 0.83
Compound (SMILES): O=C(Nc1cc(Cl)ccc1O)c1ccc[nH]1
InChIKey: TYVNSZLKOLJGFQ-UHFFFAOYSA-N
Target: Calcium-activated potassium channel subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12791
Assay: Activation of BK channel-mediated vasorelaxation activity assessed as reduction in KCl-induced contractile tone
Measurement: IC50 = 13489.63 nM (pChEMBL 4.869999885559082)
Descriptors: MW 236.66, ALogP 2.63, HBA 2, HBD 3, PSA 65.12, QED 0.7
Compound (SMILES): O=C(Nc1cc(Cl)ccc1O)c1ccccc1
InChIKey: XRVBCGDRMFFQRJ-UHFFFAOYSA-N
Target: Calcium-activated potassium channel subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12791
Assay: Activation of BK channel-mediated vasorelaxation activity assessed as reduction in KCl-induced contractile tone
Measurement: IC50 = 13489.63 nM (pChEMBL 4.869999885559082)
Descriptors: MW 247.68, ALogP 3.3, HBA 2, HBD 2, PSA 49.33, QED 0.8
Compound (SMILES): Cc1ccc2c(c1)nnn2-c1[nH]nnc1C(N)=O
InChIKey: SPPLUMMTZCBZNJ-UHFFFAOYSA-N
Target: Calcium-activated potassium channel subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12791
Assay: Activation of BK channel-mediated vasorelaxation activity assessed as reduction in KCl-induced contractile tone
Measurement: IC50 = 13803.84 nM (pChEMBL 4.860000133514404)
Descriptors: MW 243.23, ALogP -0.05, HBA 6, HBD 2, PSA 115.37, QED 0.65
Compound (SMILES): O=C(Nc1cc(Cl)ccc1O)c1ccco1
InChIKey: HKJDMLBNEXKOJI-UHFFFAOYSA-N
Target: Calcium-activated potassium channel subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12791
Assay: Activation of BK channel-mediated vasorelaxation activity assessed as reduction in KCl-induced contractile tone
Measurement: IC50 = 15135.61 nM (pChEMBL 4.820000171661377)
Descriptors: MW 237.64, ALogP 2.89, HBA 3, HBD 2, PSA 62.47, QED 0.79
Compound (SMILES): O=C(NO)c1ccc(CN2c3ccccc3NC(=O)[C@@H]2Cc2ccccc2)cc1
InChIKey: CKLZDMBNAUWUEQ-NRFANRHFSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant histone deacetylase 2
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 387.44, ALogP 3.38, HBA 4, HBD 3, PSA 81.67, QED 0.46
Compound (SMILES): O=C(NO)c1ccc(CN2c3ccccc3NC(=O)[C@H]2Cc2ccccc2)cc1
InChIKey: CKLZDMBNAUWUEQ-OAQYLSRUSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant histone deacetylase 2
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 387.44, ALogP 3.38, HBA 4, HBD 3, PSA 81.67, QED 0.46
Compound (SMILES): O=C1CN(Cc2ccc(C(=O)NO)cc2)c2ccccc2N1
InChIKey: NMPXWJSMMNHRED-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant histone deacetylase 2
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 297.31, ALogP 1.76, HBA 4, HBD 3, PSA 81.67, QED 0.6
Compound (SMILES): COc1cc2ncc(C(N)=O)c(Nc3ccc(F)cc3Cl)c2cc1OC
InChIKey: PWBMISDQEYRREB-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of His-tagged CSF1R catalytic domain expressed in baculovirus by HTRF assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 375.79, ALogP 3.89, HBA 5, HBD 2, PSA 86.47, QED 0.71
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNc2cccc(-c3cccnc3)n2)cc1
InChIKey: UUOALBGVPMDUBS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 395.47, ALogP 4.59, HBA 5, HBD 3, PSA 92.93, QED 0.42
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNc2ccnc(-c3cccnc3)n2)cc1
InChIKey: ZCBKPBFGBCCNRX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 396.45, ALogP 3.99, HBA 6, HBD 3, PSA 105.82, QED 0.43
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNc2cc(-c3cccnc3)ncn2)cc1
InChIKey: IWKSOZWUODSTEF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 396.45, ALogP 3.99, HBA 6, HBD 3, PSA 105.82, QED 0.43
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNc2cncc(-c3cccnc3)n2)cc1
InChIKey: RZSPCZCEYFAKGF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 396.45, ALogP 3.99, HBA 6, HBD 3, PSA 105.82, QED 0.43
Compound (SMILES): CCOc1cc2ncc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1N1CCN(C)CC1
InChIKey: BBUGAAUSTUTTDJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 437.52, ALogP 3.68, HBA 6, HBD 2, PSA 83.72, QED 0.61
Compound (SMILES): CN(C)CCCSc1ncc(C(O)c2ccc(Cl)cc2)n1C
InChIKey: RLMPFTWBCJRGCF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 339.89, ALogP 3.2, HBA 5, HBD 1, PSA 41.29, QED 0.62
Compound (SMILES): c1cc(Sc2ccc([C@H]3CC[C@H]4CCCCN43)cc2)ccn1
InChIKey: ZJSMMFIYHRWIPU-VQIMIIECSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 310.47, ALogP 4.92, HBA 3, HBD 0, PSA 16.13, QED 0.8
Compound (SMILES): CCCN1CCN(c2cccc(OC)c2)CC1
InChIKey: XSWNCWHBCPRVSC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Displacement of [3H]Ro 41-1049 from rat MAO-A receptor expressed in HEK293 cells
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 234.34, ALogP 2.23, HBA 3, HBD 0, PSA 15.71, QED 0.79
Compound (SMILES): CCCN1CCN(c2ccc(OC)cc2)CC1
InChIKey: BXDRXWBCUJCURL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]7-OH-DPAT from human D2S receptor high affinity site expressed in HEK293 cells
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 234.34, ALogP 2.23, HBA 3, HBD 0, PSA 15.71, QED 0.79
Compound (SMILES): CCCN1CCN(c2cccc(O)c2)CC1
InChIKey: AWROKCIGUWAVRF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor at low affinity state expressed in HEK293 cells
Measurement: Ki = 721 nM (pChEMBL 6.139999866485596)
Descriptors: MW 220.32, ALogP 1.92, HBA 3, HBD 1, PSA 26.71, QED 0.84
Compound (SMILES): O=C(O)c1ccccc1Nc1ccc(CCc2ccc(Cl)c(Cl)c2)cc1
InChIKey: ZCQOSCDABPVAFB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 386.28, ALogP 6.22, HBA 2, HBD 2, PSA 49.33, QED 0.53
Compound (SMILES): CC12CCCC(/C=C/C(=O)NS(=O)(=O)c3ccc(F)c(F)c3)=C1N(Cc1ccc(Cl)cc1Cl)C(=O)C2
InChIKey: OMPOVMJOUCCMBE-WEVVVXLNSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 555.43, ALogP 5.51, HBA 4, HBD 1, PSA 83.55, QED 0.48
Compound (SMILES): CC12CCCC(/C=C/C(=O)NS(=O)(=O)c3ccc(F)c(F)c3)=C1N(Cc1ccc(F)c(F)c1)C(=O)C2
InChIKey: HQYWCTNHMZXESG-WEVVVXLNSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 522.52, ALogP 4.48, HBA 4, HBD 1, PSA 83.55, QED 0.45
Compound (SMILES): CC12CCCC(/C=C/C(=O)NS(=O)(=O)c3ccc(F)c(F)c3)=C1N(Cc1ccc(F)cc1)C(=O)C2
InChIKey: KWSLUGGHBJDVHK-IZZDOVSWSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 504.53, ALogP 4.34, HBA 4, HBD 1, PSA 83.55, QED 0.59
Compound (SMILES): CC12CCCC(/C=C/C(=O)NS(=O)(=O)c3cc(F)c(F)cc3F)=C1N(Cc1cccc(Cl)c1Cl)C(=O)C2
InChIKey: HBOYIHIXTSNOBN-BQYQJAHWSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 573.42, ALogP 5.65, HBA 4, HBD 1, PSA 83.55, QED 0.36
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(=O)(=O)C2CC2)cc1
InChIKey: YJBKBVOKBCOKHA-ILWGZMRPSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L by fluorescence assay
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 505.64, ALogP 2.52, HBA 6, HBD 3, PSA 130.67, QED 0.45
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(=O)(=O)C2CCCCC2)cc1
InChIKey: KDURMCIRQZVMSZ-ZKMPZPQNSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L by fluorescence assay
Measurement: Ki = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 547.72, ALogP 3.69, HBA 6, HBD 3, PSA 130.67, QED 0.41
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(=O)(=O)N(C)C)cc1
InChIKey: JUBANRFPTYBEFO-SESVDKBCSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L by fluorescence assay
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 508.64, ALogP 1.84, HBA 6, HBD 3, PSA 133.91, QED 0.44
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1
InChIKey: SKTUOKAQLMXSFD-ZKMPZPQNSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L by fluorescence assay
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 541.67, ALogP 3.42, HBA 6, HBD 3, PSA 130.67, QED 0.42
Compound (SMILES): CC1(N2CCC(n3c(-c4cccc(OCCO)c4)nc4ccccc43)CC2)CCCCCCC1
InChIKey: LQDNZHDYOIKMCY-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human NOP receptor expressed in HEK293 cells
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 461.65, ALogP 6.21, HBA 5, HBD 1, PSA 50.52, QED 0.47
Compound (SMILES): CC1(N2CCC(n3c(-c4cccc(CN)c4)nc4ccccc43)CC2)CCCCCCC1
InChIKey: VUWAQJRSLBBCLH-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human NOP receptor expressed in HEK293 cells
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 430.64, ALogP 6.3, HBA 4, HBD 1, PSA 47.08, QED 0.53
Compound (SMILES): CC1CN(c2nc3ccccc3n2C2CCN(C3(C)CCCCCCC3)CC2)CC(C)N1
InChIKey: IHDRRZZOAOZYJS-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human NOP receptor expressed in HEK293 cells
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 437.68, ALogP 5.36, HBA 5, HBD 1, PSA 36.33, QED 0.7
Compound (SMILES): CC1(N2CCC(n3cnc4ccccc43)CC2)CCCCCCC1
InChIKey: AGBAPGBKYWFEAF-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human NOP receptor expressed in HEK293 cells
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 325.5, ALogP 5.18, HBA 3, HBD 0, PSA 21.06, QED 0.76
Compound (SMILES): CS(=O)(=O)Nc1cc2c(cc1C(=O)N/N=C/c1ccccc1)OCO2
InChIKey: NDSYTMKGLSDBIA-RQZCQDPDSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as TXB2 production by enzyme immunoassay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 361.38, ALogP 1.55, HBA 6, HBD 2, PSA 106.09, QED 0.62
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H]3CCCc4ccccc43)N2C1=O
InChIKey: IPIIAWQBJWTGKF-WVNMJAPOSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of fluorescent SM5F peptide from His-tagged human XIAP BIR3 domain expressed in Escherichia coli BL21(DE3) cells by fluorescence polarization-based assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 440.59, ALogP 2.21, HBA 4, HBD 3, PSA 90.54, QED 0.65
Compound (SMILES): COc1cc2ncc(C(N)=O)c(Nc3ccccc3F)c2cc1OC
InChIKey: UZANVGMPALOCQJ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of His-tagged CSF1R catalytic domain expressed in baculovirus by HTRF assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 341.34, ALogP 3.23, HBA 5, HBD 2, PSA 86.47, QED 0.74
Compound (SMILES): CSc1nc(NCc2ccc(C(=O)Nc3ccccc3N)cc2)cc(-c2cccnc2)n1
InChIKey: GYEGRQLWDACTGM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 442.55, ALogP 4.71, HBA 7, HBD 3, PSA 105.82, QED 0.22
Compound (SMILES): Cl.Nc1cccc(C[C@H]2CNC[C@H]2NCCNCc2ccccc2)n1
InChIKey: WIFLUVUZNCWCFH-KUGOCAJQSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 325.46, ALogP 1.17, HBA 5, HBD 4, PSA 75, QED 0.55
Compound (SMILES): Cl.Nc1cccc(C[C@H]2CNC[C@H]2NC[C@H](N)Cc2ccccc2)n1
InChIKey: GMRNYYVTWMYQDY-JTCBYWPXSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 325.46, ALogP 0.95, HBA 5, HBD 4, PSA 88.99, QED 0.61
Compound (SMILES): Cl.Nc1cccc(C[C@H]2CNC[C@H]2NC[C@@H](N)Cc2ccccc2)n1
InChIKey: GMRNYYVTWMYQDY-IIKXTNQWSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 325.46, ALogP 0.95, HBA 5, HBD 4, PSA 88.99, QED 0.61
Compound (SMILES): CN(C)CCN[C@@H]1CNC[C@@H]1Cc1cccc(N)n1.Cl
InChIKey: NGZRQONAXLLNDU-STEACBGWSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 3330 nM (pChEMBL 5.480000019073486)
Descriptors: MW 263.39, ALogP -0.05, HBA 5, HBD 3, PSA 66.21, QED 0.67
Compound (SMILES): Cc1cc(C[C@H]2CNC[C@H]2NCCNCc2ccc(Cl)cc2)cc(N)n1.Cl
InChIKey: GZEYLONZCOQGSQ-JUOYHRLASA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 373.93, ALogP 2.14, HBA 5, HBD 4, PSA 75, QED 0.53
Compound (SMILES): Cc1cc(C[C@H]2CNC[C@H]2NCCNCCc2cccc(F)c2)cc(N)n1.Cl
InChIKey: FKYCIGLDNNHNNP-VKLKMBQZSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 551 nM (pChEMBL 6.260000228881836)
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]2NC[C@H](C)NCc2ccc(Cl)cc2)c1.Cl
InChIKey: QSNGDMNJJBLKPJ-MAHXULQPSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 387.96, ALogP 2.52, HBA 5, HBD 4, PSA 75, QED 0.56
Compound (SMILES): Cc1cc(N)nc(C[C@H]2CNC[C@H]2N(C)CCNCc2ccc(Cl)cc2)c1
InChIKey: PDIFIRUKOSADNL-FXAWDEMLSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 393 nM (pChEMBL 6.409999847412109)
Descriptors: MW 387.96, ALogP 2.48, HBA 5, HBD 3, PSA 66.21, QED 0.61
Compound (SMILES): CC(C)c1cnn2c(NCc3ccc(Cl)cc3)nc(N[C@@H](CO)C(C)C)nc12
InChIKey: BOPIEFLHGAQWGB-KRWDZBQOSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in baculovirus-infected insect cells
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 402.93, ALogP 3.94, HBA 7, HBD 3, PSA 87.37, QED 0.53
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncc(C(C)C)n2n1
InChIKey: ITFLOJJAVYXCTM-OAHLLOKOSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in baculovirus-infected insect cells
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 354.46, ALogP 3.04, HBA 7, HBD 3, PSA 87.37, QED 0.58
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)Cc1ccccc1
InChIKey: HMIDDXLVYVRYHN-WJGLBBAVSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Compound was tested for its ability to inhibit human embryonal kidney cell derived steroid sulfatase activity in transforming [3H]E1S (estrone sulfate) to E1
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 362.51, ALogP 5.22, HBA 2, HBD 2, PSA 40.46, QED 0.77
Compound (SMILES): CC(C)(C)c1ccc(C[C@]2(O)CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@@]32C)cc1
InChIKey: IOHXXLQQJOJOLB-WXJBELMVSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase (unknown origin) expressed in HEK293 cells using [3H] E1S as substrate after 2 hrs by scintillation counting method
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 418.62, ALogP 6.52, HBA 2, HBD 2, PSA 40.46, QED 0.58
Compound (SMILES): N[C@H]1CCN(C(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc(NC(=O)c3ccccc3)cc2)C1
InChIKey: YGILJCFFVYMINT-RXVVDRJESA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human ghrelin receptor by cell based BACMAM FLIPR assay
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 456.57, ALogP 2.04, HBA 5, HBD 2, PSA 112.81, QED 0.71
Compound (SMILES): N[C@H]1CCN(C(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc(NC(=O)c3ccccc3F)cc2)C1
InChIKey: QZPQYVCZRNPEQT-KKSFZXQISA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human ghrelin receptor by cell based BACMAM FLIPR assay
Measurement: EC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 474.56, ALogP 2.18, HBA 5, HBD 2, PSA 112.81, QED 0.69
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC[C@H]3C(=O)N3CC[C@H](N)C3)cc2)c1
InChIKey: FYWWKHXVQSEYSE-AVRDEDQJSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human ghrelin receptor by cell based BACMAM FLIPR assay
Measurement: EC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 486.59, ALogP 2.05, HBA 6, HBD 2, PSA 122.04, QED 0.64
Compound (SMILES): Cc1ccc(-c2ccc(S(=O)(=O)N3CCCC[C@H]3C(=O)N3C[C@@H](C)N[C@@H](C)C3)cc2F)o1
InChIKey: MPVLVHKZKJIKCR-MRUHUIDDSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human ghrelin receptor by cell based BACMAM FLIPR assay
Measurement: EC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 463.58, ALogP 3.15, HBA 5, HBD 1, PSA 82.86, QED 0.75
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)cc(-c2ccccc2)n1Cc1ccc(Cl)cc1
InChIKey: OWCXGFDRRJWTIL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]WIN-55212-2 from CB1 receptor in rat cerebellar membrane by liquid scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 407.95, ALogP 5.3, HBA 3, HBD 1, PSA 37.27, QED 0.62
Compound (SMILES): Cc1c(C(=O)NC2CC3CCC2C3)cc(-c2ccccc2)n1Cc1ccc(Cl)cc1
InChIKey: RAHLSSRKGVUWGG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]WIN-55212-2 from CB1 receptor in rat cerebellar membrane by liquid scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 418.97, ALogP 6.08, HBA 2, HBD 1, PSA 34.03, QED 0.53
Compound (SMILES): CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)NC(C)(C)C)CC[C@@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1
InChIKey: WBPYJSSVYPJIFA-PAXLWEDBSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 571.15, ALogP 3.88, HBA 6, HBD 4, PSA 119.22, QED 0.37
Compound (SMILES): CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1
InChIKey: SZBHQQIIGORYND-ADLFWFRXSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 543.09, ALogP 3.05, HBA 6, HBD 3, PSA 110.43, QED 0.46
Compound (SMILES): CCN(C)C(=O)[C@H]1CC[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)[C@H](NC(=O)c2nc3c(s2)CN(C)CC3)C1
InChIKey: UPOAXARIYGASML-PAXLWEDBSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 557.12, ALogP 3.44, HBA 6, HBD 3, PSA 110.43, QED 0.43
Compound (SMILES): CC12CCCC(/C=C/C(=O)NS(=O)(=O)c3cc(F)c(F)cc3F)=C1N(Cc1ccc(Cl)cc1Cl)C(=O)C2
InChIKey: AIVSMELJQNTESK-FNORWQNLSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 573.42, ALogP 5.65, HBA 4, HBD 1, PSA 83.55, QED 0.36
Compound (SMILES): CNC(=O)NC1CCC(NC(=O)c2ccc(SC)cc2)C(NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)C1
InChIKey: MDZATLTZIQXOBU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from CCR2 in human PBMCs
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 580.63, ALogP 2.5, HBA 6, HBD 6, PSA 154.45, QED 0.21
Compound (SMILES): CSc1ccc(C(=O)NC2CCC(NC(C)C)CC2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)cc1
InChIKey: HTGCOGKGWKXISK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from CCR2 in human PBMCs
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 565.66, ALogP 3.57, HBA 6, HBD 5, PSA 125.35, QED 0.23
Compound (SMILES): CSc1ccc(C(=O)NC2CCC(NC(=O)OCc3ccccc3)CC2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1
InChIKey: AHSMKZRUQWMISJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from CCR2 in human PBMCs
Measurement: IC50 = 1605 nM (pChEMBL 5.789999961853027)
Descriptors: MW 642.7, ALogP 4.92, HBA 6, HBD 4, PSA 125.63, QED 0.23
Compound (SMILES): CN(C)C1CCC(NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C(NCc2cccc(C(F)(F)F)c2)C1
InChIKey: CJGANXISTMOLNK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from CCR2 in human PBMCs
Measurement: IC50 = 32.5 nM (pChEMBL 7.489999771118164)
Descriptors: MW 544.54, ALogP 4.21, HBA 4, HBD 3, PSA 73.47, QED 0.44
Compound (SMILES): CC(=O)Nc1ccc(CNC2CC(N(C)C)CCC2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1
InChIKey: GXMWJFIHTJCCIL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from CCR2 in human PBMCs
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 533.6, ALogP 3.15, HBA 5, HBD 4, PSA 102.57, QED 0.4
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(=O)(=O)Cc2ccccc2)cc1
InChIKey: GMZOWRNWXUOCCS-AYRHNUGRSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L by fluorescence assay
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 555.7, ALogP 3.56, HBA 6, HBD 3, PSA 130.67, QED 0.39
Compound (SMILES): CC(=O)Nc1nc(-c2ccc(F)c(C)n2)c(-c2ccc3nccnc3c2)[nH]1
InChIKey: TYPILNNEZPSNTI-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Binding affinity to human TGFBR1
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 362.37, ALogP 3.49, HBA 5, HBD 2, PSA 96.45, QED 0.58
Compound (SMILES): N=C(NCCC[C@H](N)C(=O)N[C@@H](CCN)C(N)=O)N[N+](=O)[O-].O=C(O)C(F)(F)F
InChIKey: XICMLTJDRSDADI-LEUCUCNGSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 318.34, ALogP -3.28, HBA 7, HBD 7, PSA 215.28, QED 0.07
Compound (SMILES): CS(=O)(=O)c1ccccc1C#Cc1ccc(=O)n(C(F)F)c1
InChIKey: BSBRFVFAOXGWNY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by enzyme immuno assay
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 323.32, ALogP 2.05, HBA 4, HBD 0, PSA 56.14, QED 0.79
Compound (SMILES): CS(=O)(=O)c1cccc(C#Cc2ccc(=O)n(C(F)F)c2)c1
InChIKey: GQVVZLVISZVVHX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by enzyme immuno assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 323.32, ALogP 2.05, HBA 4, HBD 0, PSA 56.14, QED 0.79
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@H]3CCCc4ccccc43)N2C1=O
InChIKey: IPIIAWQBJWTGKF-CPNAEOBWSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of fluorescent SM5F peptide from His-tagged human XIAP BIR3 domain expressed in Escherichia coli BL21(DE3) cells by fluorescence polarization-based assay
Measurement: Ki = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 440.59, ALogP 2.21, HBA 4, HBD 3, PSA 90.54, QED 0.65
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: XBTLZUHJBOBKRG-HCUBDLJJSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to N-terminal 6xHis-tagged human cloned XIAP BIR3 domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization-based competitive binding assay
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 476.62, ALogP 2.92, HBA 4, HBD 3, PSA 90.54, QED 0.57
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2[C@@H](Cc3ccccc3)C[C@@H](C(=O)N[C@@H]3CCCc4ccccc43)N2C1=O
InChIKey: GSYDLODTKWENBK-UZYJKHRNSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of fluorescent SM5F peptide from His-tagged human XIAP BIR3 domain expressed in Escherichia coli BL21(DE3) cells by fluorescence polarization-based assay
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 530.71, ALogP 3.68, HBA 4, HBD 3, PSA 90.54, QED 0.51
Compound (SMILES): COC[C@@H]1CCCN1c1cc(NC(C)=O)nc(-c2ccc(C)o2)n1
InChIKey: HGXZPEGELGIADN-ZDUSSCGKSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 330.39, ALogP 2.62, HBA 6, HBD 1, PSA 80.49, QED 0.91
Compound (SMILES): COC[C@H]1CCCN1c1cc(NC(C)=O)nc(-c2nccs2)n1
InChIKey: YUBORDSDHOFYPC-LLVKDONJSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 333.42, ALogP 2.17, HBA 7, HBD 1, PSA 80.24, QED 0.9
Compound (SMILES): COC[C@@H]1CCCN1c1cc(NC(C)=O)nc(-c2ccccn2)n1
InChIKey: BHXYDHWPQIADCG-ZDUSSCGKSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 327.39, ALogP 2.11, HBA 6, HBD 1, PSA 80.24, QED 0.91
Compound (SMILES): COC[C@H]1CCCN1c1cc(NC(C)=O)nc(-c2ccccn2)n1
InChIKey: BHXYDHWPQIADCG-CYBMUJFWSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 327.39, ALogP 2.11, HBA 6, HBD 1, PSA 80.24, QED 0.91
Compound (SMILES): COC[C@H]1CCCN1c1cc(NC(=O)OC)nc(-n2nc(C)cc2C)n1
InChIKey: NGBUOZZQRKAQRL-CYBMUJFWSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 360.42, ALogP 2.07, HBA 8, HBD 1, PSA 94.4, QED 0.87
Compound (SMILES): COC[C@H]1CCCN1c1cc(N)nc(-n2nc(C)cc2C)n1
InChIKey: JYIMVDSGZBYVOH-GFCCVEGCSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 302.38, ALogP 1.48, HBA 7, HBD 1, PSA 82.09, QED 0.92
Compound (SMILES): Cl.Nc1cccc(C[C@H]2CNC[C@H]2N[C@@H]2CCNC2)n1
InChIKey: KLYDEEXSMDAOFN-JJZGMWGRSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 261.37, ALogP -0.25, HBA 5, HBD 4, PSA 75, QED 0.6
Compound (SMILES): Cl.Nc1cccc(C[C@H]2CNC[C@H]2N[C@H]2CCNC2)n1
InChIKey: KLYDEEXSMDAOFN-MXDHMJAMSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 261.37, ALogP -0.25, HBA 5, HBD 4, PSA 75, QED 0.6
Compound (SMILES): Nc1cccc(C[C@H]2CNC[C@H]2N[C@@H]2CCN(Cc3ccccc3)C2)n1
InChIKey: LRHACORCDMSTKJ-DFQSSKMNSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 2740 nM (pChEMBL 5.559999942779541)
Descriptors: MW 351.5, ALogP 1.66, HBA 5, HBD 3, PSA 66.21, QED 0.74
Compound (SMILES): Nc1cccc(C[C@H]2CNC[C@H]2N[C@H]2CCN(Cc3ccccc3)C2)n1
InChIKey: LRHACORCDMSTKJ-YSIASYRMSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 3340 nM (pChEMBL 5.480000019073486)
Descriptors: MW 351.5, ALogP 1.66, HBA 5, HBD 3, PSA 66.21, QED 0.74
Compound (SMILES): Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCN)c1.Cl
InChIKey: TWSALPPQAVFZNS-XOZOLZJESA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 249.36, ALogP -0.35, HBA 5, HBD 4, PSA 88.99, QED 0.57
Compound (SMILES): Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCc2ccc(Cl)cc2)c1.Cl
InChIKey: RTKYWGNOXRTTDZ-ZKKBRJJYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 373.93, ALogP 2.14, HBA 5, HBD 4, PSA 75, QED 0.53
Compound (SMILES): Cc1cc(N)nc(C[C@H]2CNC[C@H]2N(C)CCNCCc2cccc(F)c2)c1
InChIKey: JVMWZAGTWUFHRM-GHTZIAJQSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 385.53, ALogP 2.01, HBA 5, HBD 3, PSA 66.21, QED 0.58
Compound (SMILES): Cc1cc(N)nc(C[C@H]2CNC[C@H]2N(C)CCN(C)CCc2cccc(F)c2)c1
InChIKey: HHDFROYUSGXVSJ-SIKLNZKXSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 399.56, ALogP 2.35, HBA 5, HBD 2, PSA 57.42, QED 0.68
Compound (SMILES): O/N=C/c1ccc(-c2ccc(O)c(F)c2)c(Cl)c1O
InChIKey: LRRMQNGSYOUANY-OMCISZLKSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at full-length human estrogen receptor beta expressed in human HEC1 cells assessed as transcriptional activation after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 281.67, ALogP 3.37, HBA 4, HBD 3, PSA 73.05, QED 0.45
Compound (SMILES): NC1CCN(C(=O)C2CCCCN2S(=O)(=O)c2ccc(-c3ccccc3)cc2)C1
InChIKey: ZIMSQSWLTQZZMV-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human ghrelin receptor by cell based BACMAM FLIPR assay
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 413.54, ALogP 2.46, HBA 4, HBD 1, PSA 83.71, QED 0.83
Compound (SMILES): N[C@H]1CCN(C(=O)[C@H]2CCCCN2S(=O)(=O)c2ccc(-c3ccccc3)cc2)C1
InChIKey: ZIMSQSWLTQZZMV-PZJWPPBQSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human ghrelin receptor by cell based BACMAM FLIPR assay
Measurement: EC50 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 413.54, ALogP 2.46, HBA 4, HBD 1, PSA 83.71, QED 0.83
Compound (SMILES): N[C@H]1CCN(C(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc(-c3cccnc3)cc2)C1
InChIKey: YZRXKVGGMYFNIS-ICSRJNTNSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human ghrelin receptor by cell based BACMAM FLIPR assay
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 414.53, ALogP 1.85, HBA 5, HBD 1, PSA 96.6, QED 0.82
Compound (SMILES): N[C@@H]1CCN(C(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc(-c3cc(F)ccc3F)cc2)C1
InChIKey: YCLWPGHVBJNBKV-UTKZUKDTSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human ghrelin receptor by cell based BACMAM FLIPR assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 449.52, ALogP 2.73, HBA 4, HBD 1, PSA 83.71, QED 0.78
Compound (SMILES): N[C@@H]1CCN(C(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc(-c3cc(Cl)ccc3Cl)cc2)C1
InChIKey: HJFDTQCJXRRPML-UTKZUKDTSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human ghrelin receptor by cell based BACMAM FLIPR assay
Measurement: EC50 = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 482.43, ALogP 3.76, HBA 4, HBD 1, PSA 83.71, QED 0.72
Compound (SMILES): Cc1ccc(-c2ccc(S(=O)(=O)N3CCC[C@H]3C(=O)N3CC[C@@H](N)C3)cc2F)o1
InChIKey: VNINLMKBPVLEPL-KDOFPFPSSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human ghrelin receptor by cell based BACMAM FLIPR assay
Measurement: EC50 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 421.49, ALogP 2.11, HBA 5, HBD 1, PSA 96.85, QED 0.82
Compound (SMILES): Cc1c(C(=O)NC2C3CC4CC(C3)CC2C4)cc(-c2ccccc2)n1Cc1ccc(Cl)cc1
InChIKey: HYUFLDOZQHZSJK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-55212-2 from human CB2 receptor expressed in CHO-K1 cells by liquid scintillation counting
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 459.03, ALogP 6.72, HBA 2, HBD 1, PSA 34.03, QED 0.45
Compound (SMILES): Cc1c(C(=O)NC2C3CC4CC(C3)CC2C4)c(Br)c(-c2ccccc2)n1Cc1ccc(Cl)cc1
InChIKey: ARAMNTUIECTTLT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]WIN-55212-2 from CB1 receptor in rat cerebellar membrane by liquid scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 537.93, ALogP 7.48, HBA 2, HBD 1, PSA 34.03, QED 0.36
Compound (SMILES): Cc1[nH]c(-c2ccccc2)c(N)c1C(=O)c1ccccc1
InChIKey: KYGFWQIOYBDYBN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]WIN-55212-2 from CB1 receptor in rat cerebellar membrane by liquid scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 276.34, ALogP 3.8, HBA 2, HBD 2, PSA 58.88, QED 0.71
Compound (SMILES): Cc1c(C(=O)c2ccccc2)cc(-c2ccccc2)n1Cc1ccc(Cl)cc1
InChIKey: UUBMXYXJLNBFCN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]WIN-55212-2 from CB1 receptor in rat cerebellar membrane by liquid scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 385.89, ALogP 6.4, HBA 2, HBD 0, PSA 22, QED 0.36
Compound (SMILES): Cc1c(C(=O)c2ccccc2)c(N)c(-c2ccccc2)n1Cc1ccc(Cl)cc1
InChIKey: KGXYGMKEFDUWNB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-55212-2 from human CB2 receptor expressed in CHO-K1 cells by liquid scintillation counting
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 400.91, ALogP 5.98, HBA 3, HBD 1, PSA 48.02, QED 0.42
Compound (SMILES): CCN(CC)C(=O)[C@H]1CC[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)[C@H](NC(=O)c2nc3c(s2)CN(C)CC3)C1
InChIKey: MWLXGKYGQNJGCE-XUEUYAKLSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 571.15, ALogP 3.83, HBA 6, HBD 3, PSA 110.43, QED 0.4
Compound (SMILES): CCCN(CCC)C(=O)[C@H]1CC[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)[C@H](NC(=O)c2nc3c(s2)CN(C)CC3)C1
InChIKey: QZGLTRCOJZADHH-JKFKMHIGSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 599.2, ALogP 4.61, HBA 6, HBD 3, PSA 110.43, QED 0.33
Compound (SMILES): CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N4CCCC4)CC[C@@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1
InChIKey: AEYXIKDIKWBAPI-XUEUYAKLSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 569.13, ALogP 3.59, HBA 6, HBD 3, PSA 110.43, QED 0.44
Compound (SMILES): CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)CCO)CC[C@@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1
InChIKey: CSQOMQKOXBMZBO-PAXLWEDBSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 573.12, ALogP 2.41, HBA 7, HBD 4, PSA 130.66, QED 0.34
Compound (SMILES): COc1cc(/C=C/c2cc(C)[nH]n2)ccc1O
InChIKey: IJCIXCWAMXHVQD-HWKANZROSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Reduction of MMP9 activity in TNF-alpha/IL1-beta-stimulated human Caco-2 cells treated 1 hr before stimulation by zymography
Measurement: IC50 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 230.27, ALogP 2.6, HBA 3, HBD 2, PSA 58.14, QED 0.85
Compound (SMILES): COc1cc(/C=C/c2n[nH]c(C)c2C)ccc1O
InChIKey: VWIIDPQXPFILEL-GQCTYLIASA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Reduction of MMP9 activity in TNF-alpha/IL1-beta-stimulated human Caco-2 cells treated 1 hr before stimulation by zymography
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 244.29, ALogP 2.91, HBA 3, HBD 2, PSA 58.14, QED 0.87
Compound (SMILES): CN(C)CCN1CCn2c(c(C3CCCCC3)c3ccc(C(=O)O)cc32)-c2ccccc2C1
InChIKey: NCHXWGAACZWDTE-UHFFFAOYSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Binding affinity to HCV NS5A polymerase
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 445.61, ALogP 5.43, HBA 4, HBD 1, PSA 48.71, QED 0.57
Compound (SMILES): CSc1ccc(C(=O)NC2CCC(N)CC2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)cc1
InChIKey: OTEQCWOASLYGDD-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from CCR2 in human PBMCs
Measurement: IC50 = 167.5 nM (pChEMBL 6.78000020980835)
Descriptors: MW 523.58, ALogP 2.53, HBA 6, HBD 5, PSA 139.34, QED 0.28
Compound (SMILES): CSc1ccc(C(=O)NC2CCC(NC(C)C)CC2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1
InChIKey: KDLAGKSXCOULBD-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from CCR2 in human PBMCs
Measurement: IC50 = 135.7 nM (pChEMBL 6.869999885559082)
Descriptors: MW 550.65, ALogP 3.99, HBA 5, HBD 4, PSA 99.33, QED 0.35