lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1csc(NC(=S)NCCc2c(F)cccc2F)n1
InChIKey: GDGAUOBZPMXAIE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using rCdG as template and dGTP as substrate
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 324.38, ALogP 2.82, HBA 4, HBD 2, PSA 60.74, QED 0.85
Compound (SMILES): Cc1ccc(NC(=S)NCCc2c(F)cccc2F)nc1
InChIKey: FIASQQMTLFRFPZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using rCdG as template and dGTP as substrate
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 307.37, ALogP 3.2, HBA 2, HBD 2, PSA 36.95, QED 0.85
Compound (SMILES): CCOc1cccc(F)c1CCNC(=S)Nc1ccc(C)cn1
InChIKey: QOWQLJPKVFLTTM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using rCdG as template and dGTP as substrate
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 333.43, ALogP 3.46, HBA 3, HBD 2, PSA 46.18, QED 0.79
Compound (SMILES): CCOc1cccc(F)c1CCNC(=S)Nc1ccc(Br)cn1
InChIKey: IRIOIFXUMMFCIQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using rCdG as template and dGTP as substrate
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 398.3, ALogP 3.91, HBA 3, HBD 2, PSA 46.18, QED 0.72
Compound (SMILES): Cc1ccc(NC(=S)NCCc2ccccn2)nc1
InChIKey: NDQKCHYSWLGKCU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using rCdG as template and dGTP as substrate
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 272.38, ALogP 2.31, HBA 3, HBD 2, PSA 49.84, QED 0.84
Compound (SMILES): CCc1csc(NC(=S)NCCc2c(F)cccc2F)n1
InChIKey: JOHAYHVXYQNTLV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using rCdG as template and dGTP as substrate
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 327.43, ALogP 3.51, HBA 3, HBD 2, PSA 36.95, QED 0.82
Compound (SMILES): CC(=O)NCc1ccc(F)c(CCNC(=S)Nc2ccc(Br)cn2)c1F
InChIKey: SXLRVUYLYFNPIP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for the inhibition of wild type HIV-1 (IIIB) RT
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 443.32, ALogP 3.29, HBA 3, HBD 3, PSA 66.05, QED 0.6
Compound (SMILES): CN(C)c1ccc(F)c(CCNC(=S)Nc2ccc(Cl)cn2)c1F
InChIKey: JFMKEUCKWUZCOC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for the inhibition of wild type HIV-1 (IIIB) RT
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 370.86, ALogP 3.61, HBA 3, HBD 2, PSA 40.19, QED 0.79
Compound (SMILES): CN(C)c1ccc(F)c(CCNC(=S)Nc2ccc(Br)cn2)c1F
InChIKey: SJGIKNOOIMIQBF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for the inhibition of wild type HIV-1 (IIIB) RT
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 415.31, ALogP 3.72, HBA 3, HBD 2, PSA 40.19, QED 0.73
Compound (SMILES): COc1ccc(F)c(CCNC(=S)Nc2ccc(Br)cn2)c1F
InChIKey: HINMFTUIHCBZCY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for the inhibition of wild type HIV-1 (IIIB) RT
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 402.26, ALogP 3.66, HBA 3, HBD 2, PSA 46.18, QED 0.75
Compound (SMILES): CCOc1ccc(F)c(CCNC(=S)Nc2ccc(Br)cn2)c1F
InChIKey: GLQCTOKPQDLBOJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for the inhibition of wild type HIV-1 (IIIB) RT
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 416.29, ALogP 4.05, HBA 3, HBD 2, PSA 46.18, QED 0.7
Compound (SMILES): COCc1ccc(F)c(CCNC(=S)Nc2ccc(Br)cn2)c1F
InChIKey: NPVRMVYEJWRPDK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for the inhibition of wild type HIV-1 (IIIB) RT
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 416.29, ALogP 3.8, HBA 3, HBD 2, PSA 46.18, QED 0.7
Compound (SMILES): CCOc1ccc(F)c(CCNC(=S)Nc2ccc(Br)cn2)c1Cl
InChIKey: DTHZUSMREBJMBT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for the inhibition of wild type HIV-1 (IIIB) RT
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 432.75, ALogP 4.56, HBA 3, HBD 2, PSA 46.18, QED 0.66
Compound (SMILES): CCOc1ccc(F)c(CCNC(=S)Nc2ccc(Cl)cn2)c1Cl
InChIKey: NIINQTIUVDCATJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for the inhibition of wild type HIV-1 (IIIB) RT
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 388.3, ALogP 4.46, HBA 3, HBD 2, PSA 46.18, QED 0.72
Compound (SMILES): CCOc1ccc(F)c(CCNC(=S)Nc2ccc(I)cn2)c1Cl
InChIKey: JJMUSKOQMJXJNA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for the inhibition of wild type HIV-1 (IIIB) RT
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 479.75, ALogP 4.41, HBA 3, HBD 2, PSA 46.18, QED 0.47
Compound (SMILES): COc1cccc(COC(=O)c2cccc(=O)[nH]2)c1
InChIKey: ZFKSAPYYGSUEFY-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 259.26, ALogP 1.74, HBA 4, HBD 1, PSA 68.39, QED 0.85
Compound (SMILES): COc1ccc(COC(=O)c2cccc(=O)[nH]2)cc1
InChIKey: CASVJRHAYOMAAA-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 99000 nM (pChEMBL 4)
Descriptors: MW 259.26, ALogP 1.74, HBA 4, HBD 1, PSA 68.39, QED 0.85
Compound (SMILES): O=C(OCCOc1ccccc1)c1cccc(=O)[nH]1
InChIKey: MXFDANXBAJYGHL-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 259.26, ALogP 1.61, HBA 4, HBD 1, PSA 68.39, QED 0.65
Compound (SMILES): O=C(OCCCCOc1ccccc1)c1cccc(=O)[nH]1
InChIKey: RZPBUIMYXLDFQU-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 287.31, ALogP 2.39, HBA 4, HBD 1, PSA 68.39, QED 0.63
Compound (SMILES): O=C(OCc1ccccc1F)c1cccc(=O)[nH]1
InChIKey: UFTZDZSQVAEJAG-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 247.22, ALogP 1.87, HBA 3, HBD 1, PSA 59.16, QED 0.84
Compound (SMILES): O=C(OCc1cccc(F)c1)c1cccc(=O)[nH]1
InChIKey: RQUBDDXSSKDSJC-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 247.22, ALogP 1.87, HBA 3, HBD 1, PSA 59.16, QED 0.84
Compound (SMILES): O=C(OCc1ccc(F)cc1)c1cccc(=O)[nH]1
InChIKey: QQSFVIDGFAOBIT-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 247.22, ALogP 1.87, HBA 3, HBD 1, PSA 59.16, QED 0.84
Compound (SMILES): O=C(OCc1c(F)cccc1F)c1cccc(=O)[nH]1
InChIKey: WAUSDDFKSNPSDE-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 265.21, ALogP 2.01, HBA 3, HBD 1, PSA 59.16, QED 0.86
Compound (SMILES): O=C(OCc1cc(F)ccc1F)c1cccc(=O)[nH]1
InChIKey: LHAPHQLKKIRONO-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 265.21, ALogP 2.01, HBA 3, HBD 1, PSA 59.16, QED 0.86
Compound (SMILES): O=C(OCc1cc(F)cc(F)c1)c1cccc(=O)[nH]1
InChIKey: KNRYOABLFLVDOM-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 265.21, ALogP 2.01, HBA 3, HBD 1, PSA 59.16, QED 0.86
Compound (SMILES): O=C(OCc1c(F)cc(F)cc1F)c1cccc(=O)[nH]1
InChIKey: OWGKRTPKHBGQCB-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 283.2, ALogP 2.15, HBA 3, HBD 1, PSA 59.16, QED 0.88
Compound (SMILES): O=C(OCc1cc(F)c(F)cc1F)c1cccc(=O)[nH]1
InChIKey: HKAAGCIEBUZLMO-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 283.2, ALogP 2.15, HBA 3, HBD 1, PSA 59.16, QED 0.69
Compound (SMILES): O=C(OCc1c(F)c(F)c(F)c(F)c1F)c1cccc(=O)[nH]1
InChIKey: SENFKJJTAIUEKU-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 319.18, ALogP 2.43, HBA 3, HBD 1, PSA 59.16, QED 0.41
Compound (SMILES): CCOc1ccc(F)c(CCNC(=S)Nc2ccc(C#N)cn2)c1Cl
InChIKey: DUNMXVXAKKVRJV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for the inhibition of wild type HIV-1 (IIIB) RT
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 378.86, ALogP 3.67, HBA 4, HBD 2, PSA 69.97, QED 0.75
Compound (SMILES): O=C(OCc1ccccc1Cl)c1cccc(=O)[nH]1
InChIKey: GBDUKEUKPOMNDD-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 263.68, ALogP 2.39, HBA 3, HBD 1, PSA 59.16, QED 0.87
Compound (SMILES): COc1ccc(OC)c(CCNC(=S)Nc2ccc(Cl)cn2)c1
InChIKey: KDNJRZZOPLBLFC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for the inhibition of wild type HIV-1 (IIIB) RT
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 351.86, ALogP 3.28, HBA 4, HBD 2, PSA 55.41, QED 0.78
Compound (SMILES): O=C(OCc1cccc(Cl)c1)c1cccc(=O)[nH]1
InChIKey: MBMOJYHUZVXHPP-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 263.68, ALogP 2.39, HBA 3, HBD 1, PSA 59.16, QED 0.87
Compound (SMILES): CCOc1ccc(OCC)c(CCNC(=S)Nc2ccc(Br)cn2)c1
InChIKey: XPASKBKRVYRRKP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for the inhibition of wild type HIV-1 (IIIB) RT
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 424.36, ALogP 4.17, HBA 4, HBD 2, PSA 55.41, QED 0.62
Compound (SMILES): O=C(OCc1ccc(Cl)cc1)c1cccc(=O)[nH]1
InChIKey: MEULEAFJINXPTC-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 263.68, ALogP 2.39, HBA 3, HBD 1, PSA 59.16, QED 0.87
Compound (SMILES): O=C(OCc1ccccc1Br)c1cccc(=O)[nH]1
InChIKey: XRTFXZGCGQXDQP-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 308.13, ALogP 2.49, HBA 3, HBD 1, PSA 59.16, QED 0.89
Compound (SMILES): CCOc1ccc(F)c(F)c1CCNC(=S)Nc1ccc(Br)cn1
InChIKey: MJRKVMJMSUHOAI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for the inhibition of wild type HIV-1 (IIIB) RT
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 416.29, ALogP 4.05, HBA 3, HBD 2, PSA 46.18, QED 0.7
Compound (SMILES): O=C(OCc1cccc(Br)c1)c1cccc(=O)[nH]1
InChIKey: BNQIAXFYQJNTFD-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 308.13, ALogP 2.49, HBA 3, HBD 1, PSA 59.16, QED 0.89
Compound (SMILES): O=C(OCc1ccc(Br)cc1)c1cccc(=O)[nH]1
InChIKey: GGTBYVPJZZRXTP-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 308.13, ALogP 2.49, HBA 3, HBD 1, PSA 59.16, QED 0.89
Compound (SMILES): COc1ccc(OC)c(CCNC(=S)Nc2ccc(Cl)cn2)c1F
InChIKey: ALLWDYBEXBKRLB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for the inhibition of wild type HIV-1 (IIIB) RT
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 369.85, ALogP 3.42, HBA 4, HBD 2, PSA 55.41, QED 0.76
Compound (SMILES): CCOc1ccc(OC)c(CCNC(=S)Nc2ccc(Cl)cn2)c1F
InChIKey: SZFTVMMXACFMSI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for the inhibition of wild type HIV-1 (IIIB) RT
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 383.88, ALogP 3.81, HBA 4, HBD 2, PSA 55.41, QED 0.71
Compound (SMILES): O=C(OC/C=C/c1ccccc1)c1cccc(=O)[nH]1
InChIKey: PQCTVEFWWXYXGC-VMPITWQZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 255.27, ALogP 2.25, HBA 3, HBD 1, PSA 59.16, QED 0.85
Compound (SMILES): O=C(Oc1ccc2ccccc2c1)c1cccc(=O)[nH]1
InChIKey: FBXFLSBLYSCCKI-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 265.27, ALogP 2.75, HBA 3, HBD 1, PSA 59.16, QED 0.57
Compound (SMILES): O=C(OCc1cccc(-c2ccccc2)c1)c1cccc(=O)[nH]1
InChIKey: KBHIXHPPONXJSH-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 305.33, ALogP 3.4, HBA 3, HBD 1, PSA 59.16, QED 0.75
Compound (SMILES): CCOc1c(Cl)cc(F)c(CCNC(=S)Nc2ccc(Br)cn2)c1Cl
InChIKey: WFGBGZAXGDXPNU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for the inhibition of wild type HIV-1 (IIIB) RT
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 467.19, ALogP 5.22, HBA 3, HBD 2, PSA 46.18, QED 0.57
Compound (SMILES): O=C(OCc1cccc(Oc2ccccc2)c1)c1cccc(=O)[nH]1
InChIKey: BQQDHHXBQHXQLE-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 321.33, ALogP 3.52, HBA 4, HBD 1, PSA 68.39, QED 0.73
Compound (SMILES): O=C(Oc1cccs1)c1cccc(=O)[nH]1
InChIKey: YQZDMSWWISKFJU-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 221.24, ALogP 1.66, HBA 4, HBD 1, PSA 59.16, QED 0.78
Compound (SMILES): O=C(Oc1ccsc1)c1cccc(=O)[nH]1
InChIKey: NZJFWCGEQFWBKH-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 221.24, ALogP 1.66, HBA 4, HBD 1, PSA 59.16, QED 0.78
Compound (SMILES): O=C(Oc1ccco1)c1cccc(=O)[nH]1
InChIKey: IGVYCJWEGFBBOJ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 205.17, ALogP 1.19, HBA 4, HBD 1, PSA 72.3, QED 0.75
Compound (SMILES): CCCCCOC(=O)c1cccc(=O)[nH]1
InChIKey: WIZJUQTZYUHMJA-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 209.24, ALogP 1.72, HBA 3, HBD 1, PSA 59.16, QED 0.59
Compound (SMILES): O=C(OC1CCCCC1)c1cccc(S)n1
InChIKey: FHNKYBYJCSINOT-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 237.32, ALogP 2.86, HBA 4, HBD 1, PSA 39.19, QED 0.63
Compound (SMILES): O=C(OCc1ccccc1)c1cccc(S)n1
InChIKey: VZXSYHPSVIVBDS-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 245.3, ALogP 2.73, HBA 4, HBD 1, PSA 39.19, QED 0.67
Compound (SMILES): O=C(OCCCc1ccccc1)c1cccc(S)n1
InChIKey: KVPPTQZVYDXFBC-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 273.36, ALogP 3.16, HBA 4, HBD 1, PSA 39.19, QED 0.52
Compound (SMILES): Cc1cccc(COC(=O)c2cccc(S)n2)c1
InChIKey: ZISWMICBHCDCHP-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 259.33, ALogP 3.04, HBA 4, HBD 1, PSA 39.19, QED 0.68
Compound (SMILES): Cc1ccc(COC(=O)c2cccc(S)n2)cc1
InChIKey: XPTXINZCVRFJFR-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 259.33, ALogP 3.04, HBA 4, HBD 1, PSA 39.19, QED 0.68
Compound (SMILES): O=C(OCc1ccc(C(F)(F)F)cc1)c1cccc(S)n1
InChIKey: UXTIYMFTTMKCDA-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12
Measurement: IC50 = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 313.3, ALogP 3.75, HBA 4, HBD 1, PSA 39.19, QED 0.69
Compound (SMILES): COc1cccc(COC(=O)c2cccc(S)n2)c1
InChIKey: QHNITERHCRUTKV-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 275.33, ALogP 2.74, HBA 5, HBD 1, PSA 48.42, QED 0.69
Compound (SMILES): COc1ccc(COC(=O)c2cccc(S)n2)cc1
InChIKey: YSTUWPYBTHJZLL-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 275.33, ALogP 2.74, HBA 5, HBD 1, PSA 48.42, QED 0.69
Compound (SMILES): O=C(OCCCCOc1ccccc1)c1cccc(S)n1
InChIKey: JINCVTOAYWQJTI-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 303.38, ALogP 3.39, HBA 5, HBD 1, PSA 48.42, QED 0.48
Compound (SMILES): O=C(OCc1c(F)cccc1F)c1cccc(S)n1
InChIKey: KGUKLAHWSIAZLA-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 281.28, ALogP 3.01, HBA 4, HBD 1, PSA 39.19, QED 0.69
Compound (SMILES): O=C(OCc1cc(F)ccc1F)c1cccc(S)n1
InChIKey: WZHYWMHDTQCLHR-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 281.28, ALogP 3.01, HBA 4, HBD 1, PSA 39.19, QED 0.69
Compound (SMILES): O=C(OCc1cc(F)c(F)cc1F)c1cccc(S)n1
InChIKey: LUIWBJOVQPJOKK-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 299.27, ALogP 3.14, HBA 4, HBD 1, PSA 39.19, QED 0.54
Compound (SMILES): O=C(OCc1ccc(Cl)cc1)c1cccc(S)n1
InChIKey: XZZQGEUTXIQYSE-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 279.75, ALogP 3.38, HBA 4, HBD 1, PSA 39.19, QED 0.69
Compound (SMILES): O=C(Oc1cccc2ccccc12)c1cccc(S)n1
InChIKey: FUQRLLAMBZIBJF-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 281.34, ALogP 3.74, HBA 4, HBD 1, PSA 39.19, QED 0.44
Compound (SMILES): O=C(Oc1ccc2ccccc2c1)c1cccc(S)n1
InChIKey: KPHDNQTWSWMHLI-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 99000 nM (pChEMBL 4)
Descriptors: MW 281.34, ALogP 3.74, HBA 4, HBD 1, PSA 39.19, QED 0.44
Compound (SMILES): O=C(OCc1cccc(-c2ccccc2)c1)c1cccc(S)n1
InChIKey: KUFQPJWHPFBJRV-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 321.4, ALogP 4.39, HBA 4, HBD 1, PSA 39.19, QED 0.57
Compound (SMILES): O=C(OCc1cccc(Oc2ccccc2)c1)c1cccc(S)n1
InChIKey: HWVLDNSMUHAKFF-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 337.4, ALogP 4.52, HBA 5, HBD 1, PSA 48.42, QED 0.55
Compound (SMILES): O=C(OCc1ccc(Oc2ccccc2)cc1)c1cccc(S)n1
InChIKey: UEHKLPHNSUXLCL-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 337.4, ALogP 4.52, HBA 5, HBD 1, PSA 48.42, QED 0.55
Compound (SMILES): O=C(Oc1ccsc1)c1cccc(S)n1
InChIKey: JXNVCUFWCAJVAU-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 237.31, ALogP 2.65, HBA 5, HBD 1, PSA 39.19, QED 0.64
Compound (SMILES): CCCCCCOC(=O)c1cccc(S)n1
InChIKey: XQEVBXYFXXEMPD-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 239.34, ALogP 3.11, HBA 4, HBD 1, PSA 39.19, QED 0.47
Compound (SMILES): C(=C/c1ccccc1)\Cn1cc(C2=NCCO2)nn1
InChIKey: GAAIGFFCAWTRLA-QPJJXVBHSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 254.29, ALogP 1.77, HBA 5, HBD 0, PSA 52.3, QED 0.84
Compound (SMILES): c1cncc(Cc2nn[nH]n2)c1
InChIKey: KKLDLTCISAWVLM-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 161.17, ALogP 0.19, HBA 4, HBD 1, PSA 67.35, QED 0.68
Compound (SMILES): O=C(c1ccc(Br)cc1NS(=O)(=O)c1c(F)cccc1F)N1CCCCC1
InChIKey: CEZDOZMPJGOTJA-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8S from CCK2 receptor
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 459.31, ALogP 4.15, HBA 3, HBD 1, PSA 66.48, QED 0.75
Compound (SMILES): O=C(c1ccc(Br)cc1NS(=O)(=O)c1ccc(C(F)(F)F)cc1Cl)N1CCCCC1
InChIKey: LZCPCYZMWRPZJO-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8S from CCK2 receptor
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 525.77, ALogP 5.55, HBA 3, HBD 1, PSA 66.48, QED 0.57
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc(Br)ccc2C(=O)N2CCCCC2)cc1[N+](=O)[O-]
InChIKey: WQEMYKRXRWVIQN-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8S from CCK2 receptor
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 482.36, ALogP 4.09, HBA 5, HBD 1, PSA 109.62, QED 0.51
Compound (SMILES): O=C(c1ccc(Br)cc1NS(=O)(=O)c1ccc2c(c1)OCCCO2)N1CCCCC1
InChIKey: GHOYVTHDVNIQEL-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8S from CCK2 receptor
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 495.4, ALogP 4.04, HBA 5, HBD 1, PSA 84.94, QED 0.69
Compound (SMILES): N#Cc1cccc(S(=O)(=O)Nc2cc(Br)ccc2C(=O)N2CCCCC2)c1
InChIKey: PNOHDFPZQQOFLD-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8S from CCK2 receptor
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 448.34, ALogP 3.75, HBA 4, HBD 1, PSA 90.27, QED 0.77
Compound (SMILES): Cc1nnc(-c2cccc(S(=O)(=O)Nc3cc(Br)ccc3C(=O)N3CCCCC3)c2)o1
InChIKey: MTXUGOPELQSDDX-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8S from CCK2 receptor
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 505.39, ALogP 4.23, HBA 6, HBD 1, PSA 105.4, QED 0.56
Compound (SMILES): Cc1nc(-c2ccc(S(=O)(=O)Nc3cc(Br)ccc3C(=O)N3CCCCC3)s2)cs1
InChIKey: RICOSWZFJRUUQJ-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8S from CCK2 receptor
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 526.5, ALogP 5.37, HBA 6, HBD 1, PSA 79.37, QED 0.49
Compound (SMILES): COC(=O)c1csc(S(=O)(=O)Nc2cc(Br)ccc2C(=O)N2CCCCC2)c1OC
InChIKey: JDGOYAGNVTZMEO-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8S from CCK2 receptor
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 517.42, ALogP 3.73, HBA 7, HBD 1, PSA 102.01, QED 0.59
Compound (SMILES): CSc1nccc(-c2ccc(S(=O)(=O)Nc3cc(Br)ccc3C(=O)N3CCCCC3)s2)n1
InChIKey: QBHJUDJJJPOAHK-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8S from CCK2 receptor
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 553.53, ALogP 5.12, HBA 7, HBD 1, PSA 92.26, QED 0.34
Compound (SMILES): O=C(c1ccc(Br)cc1NS(=O)(=O)c1sc(Cl)cc1Br)N1CCCCC1
InChIKey: SLBONUXSXZOLGP-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8S from CCK2 receptor
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 542.7, ALogP 5.35, HBA 4, HBD 1, PSA 66.48, QED 0.57
Compound (SMILES): O=C(c1ccc(Br)cc1NS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)on2)s1)N1CCCCC1
InChIKey: SZJFKNMQBFKHIP-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8S from CCK2 receptor
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 564.41, ALogP 5.61, HBA 6, HBD 1, PSA 92.51, QED 0.44
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)Nc2cc(Br)ccc2C(=O)N2CCCCC2)s1)c1ccccc1
InChIKey: HTEGPOXMWMUCGU-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8S from CCK2 receptor
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 562.51, ALogP 4.87, HBA 5, HBD 2, PSA 95.58, QED 0.43
Compound (SMILES): COC(=O)c1sccc1S(=O)(=O)Nc1cc(Br)ccc1C(=O)N1CCCCC1
InChIKey: ASIDPENANBAGQB-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8S from CCK2 receptor
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 487.4, ALogP 3.72, HBA 6, HBD 1, PSA 92.78, QED 0.65
Compound (SMILES): COC(=O)c1sc(C(F)(F)F)c(-c2ccccc2)c1S(=O)(=O)Nc1cc(Br)ccc1C(=O)N1CCCCC1
InChIKey: HCHCIXCNRKUIPV-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8S from CCK2 receptor
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 631.49, ALogP 6.41, HBA 6, HBD 1, PSA 92.78, QED 0.32
Compound (SMILES): O=C(c1ccc(Br)cc1NS(=O)(=O)c1csc2ccccc12)N1CCCCC1
InChIKey: PZANVDQHHJDIHD-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8S from CCK2 receptor
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 479.42, ALogP 5.09, HBA 4, HBD 1, PSA 66.48, QED 0.57
Compound (SMILES): COC(=O)c1cc(S(=O)(=O)Nc2cc(Br)ccc2C(=O)N2CCCCC2)oc1C
InChIKey: VZGWJCSFLVDNOA-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8S from CCK2 receptor
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 485.36, ALogP 3.56, HBA 6, HBD 1, PSA 105.92, QED 0.65
Compound (SMILES): COC(=O)c1c(C)oc(C)c1S(=O)(=O)Nc1cc(Br)ccc1C(=O)N1CCCCC1
InChIKey: UIPPRWRZTMNCJA-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8S from CCK2 receptor
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 499.38, ALogP 3.87, HBA 6, HBD 1, PSA 105.92, QED 0.63
Compound (SMILES): O=C(c1ccc(Br)cc1NS(=O)(=O)c1c(Cl)nc2sccn12)N1CCCCC1
InChIKey: NQXNMNWIMOHNIE-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8S from CCK2 receptor
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 503.83, ALogP 4.24, HBA 6, HBD 1, PSA 83.78, QED 0.58
Compound (SMILES): Cc1c(S(=O)(=O)Nc2cc(Br)ccc2C(=O)N2CCCCC2)cnn1-c1ccccc1
InChIKey: YZOVMEGJMAQNJO-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8S from CCK2 receptor
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 503.42, ALogP 4.37, HBA 5, HBD 1, PSA 84.3, QED 0.56
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)CN1Cc2ccccc2C[C@]2(CCCN2C(=O)[C@@H](N)Cc2ccc(O)cc2)C1=O
InChIKey: XXSVWIUHNDWFND-NTBNWUQQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Wistar rat brain after 45 mins
Measurement: Ki = 0.0293 nM (pChEMBL 10.529999732971191)
Descriptors: MW 583.69, ALogP 1.42, HBA 6, HBD 4, PSA 159.06, QED 0.3
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)CN1Cc2ccccc2C[C@@]2(CCCN2C(=O)[C@@H](N)Cc2ccc(O)cc2)C1=O
InChIKey: XXSVWIUHNDWFND-DRVYDUGISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Wistar rat brain after 45 mins
Measurement: Ki = 8.732 nM (pChEMBL 8.0600004196167)
Descriptors: MW 583.69, ALogP 1.42, HBA 6, HBD 4, PSA 159.06, QED 0.3
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)CN1Cc2ccccc2C[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C1=O
InChIKey: XIRBKSHTAOQLGM-KKUQBAQOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Wistar rat brain after 45 mins
Measurement: Ki = 2.245 nM (pChEMBL 8.649999618530273)
Descriptors: MW 543.62, ALogP 0.54, HBA 6, HBD 5, PSA 167.85, QED 0.25
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)CN1Cc2ccccc2C[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C1=O
InChIKey: XIRBKSHTAOQLGM-GSDHBNRESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin 2 from delta opioid receptor in Wistar rat brain after 45 mins
Measurement: Ki = 0.778 nM (pChEMBL 9.109999656677246)
Descriptors: MW 543.62, ALogP 0.54, HBA 6, HBD 5, PSA 167.85, QED 0.25
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC1=O
InChIKey: RDTRHBCZFDCUPW-KWICJJCGSA-N
Target: Complement factor B (SINGLE PROTEIN), Homo sapiens
UniProt: P00751
Assay: Inhibition of C3 convertase
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 1550.8
Compound (SMILES): C[C@@]1(CO)CCC[C@]2(C)[C@H]3C[C@@H](O)[C@]4(C)[C@H]5COC(=O)C5=CC[C@H]4[C@]3(C)CC[C@@H]12
InChIKey: LXWMXTKOJPFGPW-NFXGRNOLSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at human FXR expressed in monkey CV1 cells after 24 hrs by ecdysone receptor response element-driven luciferase reporter assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 402.58, ALogP 4.1, HBA 4, HBD 2, PSA 66.76, QED 0.65
Compound (SMILES): C[C@]1(CO)CCC[C@]2(C)[C@H]3C[C@@H](O)[C@]4(C)[C@H]5COC(=O)C5=CC[C@H]4[C@]3(C)CC[C@@H]12
InChIKey: LXWMXTKOJPFGPW-DQMWJTJASA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at human FXR expressed in monkey CV1 cells after 24 hrs by ecdysone receptor response element-driven luciferase reporter assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 402.58, ALogP 4.1, HBA 4, HBD 2, PSA 66.76, QED 0.65
Compound (SMILES): CO[C@@H]1OC(=O)C2=CC[C@H]3[C@]4(C)CC[C@H]5C(C)(C)CCC[C@]5(C)[C@H]4C[C@@H](O)[C@]3(C)[C@H]21
InChIKey: SZCOSHPHASAUBT-WCGKCGFQSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at human FXR expressed in monkey CV1 cells after 24 hrs by ecdysone receptor response element-driven luciferase reporter assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 416.6, ALogP 5.1, HBA 4, HBD 1, PSA 55.76, QED 0.6
Compound (SMILES): CC1(C)CCC[C@]2(C)[C@H]3C[C@@H](O)[C@]4(C)[C@@H]5C(=CC[C@H]4[C@]3(C)CC[C@@H]12)C(=O)O[C@H]5O
InChIKey: ATVQOEWPZTUPDT-PNXXKSHTSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at human FXR expressed in monkey CV1 cells after 24 hrs by ecdysone receptor response element-driven luciferase reporter assay
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 402.58, ALogP 4.44, HBA 4, HBD 2, PSA 66.76, QED 0.59
Compound (SMILES): CC(=O)O[C@@H]1C[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)[C@@H]2CC=C3C(=O)O[C@@H](O)[C@@H]3[C@@]12C
InChIKey: VLFJWLVMFJQJEU-VUZQMFHASA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at human FXR expressed in monkey CV1 cells after 24 hrs by ecdysone receptor response element-driven luciferase reporter assay
Measurement: IC50 = 60400 nM (pChEMBL 4.21999979019165)
Descriptors: MW 444.61, ALogP 5.01, HBA 5, HBD 1, PSA 72.83, QED 0.58
Compound (SMILES): CC1(C)CCC[C@]2(C)[C@H]3C[C@@H](O)[C@]4(C)[C@H]5COC(=O)C5=CC[C@H]4[C@]3(C)CC[C@@H]12
InChIKey: XJAQPGLKAWWKLX-JBPGZYRBSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at human FXR expressed in monkey CV1 cells after 24 hrs by ecdysone receptor response element-driven luciferase reporter assay
Measurement: IC50 = 31600 nM (pChEMBL 4.5)
Descriptors: MW 386.58, ALogP 5.13, HBA 3, HBD 1, PSA 46.53, QED 0.59
Compound (SMILES): C/C=C1/C(=O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: WDXRGPWQVHZTQJ-AUKWTSKRSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at human FXR expressed in HEK293 cells assessed as inhibition of GW4064-induced transactivation after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 312.45, ALogP 4.64, HBA 2, HBD 0, PSA 34.14, QED 0.61
Compound (SMILES): O=C(O)c1ccccc1NC(=O)N1CCN(c2cnc3ccccc3n2)CC1
InChIKey: DNXFJEMWCGCAHD-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from human GPR109A
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 377.4, ALogP 2.68, HBA 5, HBD 2, PSA 98.66, QED 0.73
Compound (SMILES): O=C(O)c1ccccc1NC(=O)N1CCN(c2ccc3ccccc3n2)CC1
InChIKey: MFVAHNBRANJYPD-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from human GPR109A
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 376.42, ALogP 3.29, HBA 4, HBD 2, PSA 85.77, QED 0.73
Compound (SMILES): O=C(O)c1ccccc1NC(=O)N1CCN(c2ncc3ccccc3n2)CC1
InChIKey: MGWYBMZLOCYCKE-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR106A by [35S]GTPgammaS binding assay
Measurement: EC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 377.4, ALogP 2.68, HBA 5, HBD 2, PSA 98.66, QED 0.73
Compound (SMILES): O=C(O)c1ccccc1NC(=O)N1CCN(c2ccc3ccccc3c2)CC1
InChIKey: HIIXCRLGHAWJQP-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from human GPR109A
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 375.43, ALogP 3.89, HBA 3, HBD 2, PSA 72.88, QED 0.73
Compound (SMILES): O=C(O)c1ccccc1NC(=O)N1CCN(c2nccc3ccccc23)CC1
InChIKey: OPKJXRMAKKHBRC-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from human GPR109A
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 376.42, ALogP 3.29, HBA 4, HBD 2, PSA 85.77, QED 0.73
Compound (SMILES): O=C(O)c1ccccc1NC(=O)N1CCN(c2nsc3ccccc23)CC1
InChIKey: LBYIJUGEZSYECG-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from human GPR109A
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 382.45, ALogP 3.35, HBA 5, HBD 2, PSA 85.77, QED 0.73
Compound (SMILES): O=C(O)c1ccccc1NC(=O)N1CCN(c2nc3ccccc3o2)CC1
InChIKey: HVCBSEUMWBLKMK-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from human GPR109A
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 366.38, ALogP 2.88, HBA 5, HBD 2, PSA 98.91, QED 0.74
Compound (SMILES): O=C(O)c1ccccc1NC(=O)N1CCN(c2c(Cl)cncc2Cl)CC1
InChIKey: FJTJOZZGBJSIHY-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from human GPR109A
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 395.25, ALogP 3.44, HBA 4, HBD 2, PSA 85.77, QED 0.83
Compound (SMILES): O=C(O)c1ccccc1NC(=O)N1CCN(c2nccc(-c3ccccc3)n2)CC1
InChIKey: ZDRRLWAYQHIQPZ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from human GPR109A
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 403.44, ALogP 3.2, HBA 5, HBD 2, PSA 98.66, QED 0.69
Compound (SMILES): NC(=O)c1ccc2ncc(N3CCN(C(=O)Nc4ccccc4C(=O)O)CC3)nc2c1
InChIKey: UQANZZYGLCITMI-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR106A by [35S]GTPgammaS binding assay
Measurement: EC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 420.43, ALogP 1.78, HBA 6, HBD 3, PSA 141.75, QED 0.58
Compound (SMILES): COc1cccc2ncc(N3CCN(C(=O)Nc4ccccc4C(=O)O)CC3)nc12
InChIKey: LKBLAWVFLPNMCI-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR106A by [35S]GTPgammaS binding assay
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 407.43, ALogP 2.69, HBA 6, HBD 2, PSA 107.89, QED 0.68
Compound (SMILES): O=C(O)c1ccccc1NC(=O)N1CCN(c2cnc3cccc(O)c3n2)CC1
InChIKey: KMBGPNPGHCQSAW-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from human GPR109A
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 393.4, ALogP 2.39, HBA 6, HBD 3, PSA 118.89, QED 0.63
Compound (SMILES): COc1cccc2nc(N3CCN(C(=O)Nc4ccccc4C(=O)O)CC3)cnc12
InChIKey: PERMLVBFBANLBR-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from human GPR109A
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 407.43, ALogP 2.69, HBA 6, HBD 2, PSA 107.89, QED 0.68
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC1=O
InChIKey: FITMHWMLDHYKDY-MHKUTCSCSA-N
Target: Complement C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P01024
Assay: Binding affinity to complement C3
Measurement: Kd = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 1613.85
Compound (SMILES): O=C(O)c1ccccc1NC(=O)N1CCN(c2cnc3ccc(O)cc3n2)CC1
InChIKey: FLFQCGDJGCNVJG-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from human GPR109A
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 393.4, ALogP 2.39, HBA 6, HBD 3, PSA 118.89, QED 0.63
Compound (SMILES): Nc1ccc2nc(N3CCN(C(=O)Nc4ccccc4C(=O)O)CC3)cnc2c1
InChIKey: BORJQNRTQNIWGQ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from human GPR109A
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 392.42, ALogP 2.26, HBA 6, HBD 3, PSA 124.68, QED 0.58
Compound (SMILES): O=C(O)c1ccccc1NC(=O)N1CCN(c2cnc3cc(O)ccc3n2)CC1
InChIKey: YBFBENHWPRGUMU-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from human GPR109A
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 393.4, ALogP 2.39, HBA 6, HBD 3, PSA 118.89, QED 0.63
Compound (SMILES): C[C@@H]1CN(c2cnc3ccccc3n2)[C@@H](C)CN1C(=O)Nc1ccccc1C(=O)O
InChIKey: QBHAXVMDZHWGKN-LSDHHAIUSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from human GPR109A
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 405.46, ALogP 3.46, HBA 5, HBD 2, PSA 98.66, QED 0.69
Compound (SMILES): C[C@@H]1CN(c2cnc3ccccc3n2)C[C@H](C)N1C(=O)Nc1ccccc1C(=O)O
InChIKey: YCTCYHFNHXCILO-GASCZTMLSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from human GPR109A
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 405.46, ALogP 3.46, HBA 5, HBD 2, PSA 98.66, QED 0.69
Compound (SMILES): COc1cc(OC)c2c(O)c3c(c(-c4c5c(c(O)c6c(OC)cc(OC)cc46)CO[C@@H](C)[C@H]5O)c2c1)[C@H](O)[C@H](C)OC3
InChIKey: AVAQRWVGWWNBIN-CUAUGLLKSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 578.61, ALogP 5.01, HBA 10, HBD 4, PSA 136.3, QED 0.26
Compound (SMILES): O=C(O)c1ccccc1NC(=O)N1CCCN(c2cnc3ccccc3n2)CC1
InChIKey: FFSVVDFJASBTMW-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from human GPR109A
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 391.43, ALogP 3.07, HBA 5, HBD 2, PSA 98.66, QED 0.71
Compound (SMILES): O=C(O)c1ccccc1NC(=O)C1CCN(c2cnc3ccccc3n2)CC1
InChIKey: ZHFAEWDORQCQTE-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from human GPR109A
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 376.42, ALogP 3.18, HBA 5, HBD 2, PSA 95.42, QED 0.73
Compound (SMILES): O=C(C(O)c1ccc(O)cc1)n1cc(-c2ccc(O)cc2)c(-c2ccc(O)cc2)c1
InChIKey: RYIBSKICTMDCHH-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF-1alpha in human HeLa cells transfected with HRE-driven firefly luciferase gene pretreated with compound followed by incubation under normoxic condition for 1 hr followed by hypoxic condition for 12 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 401.42, ALogP 4.31, HBA 6, HBD 4, PSA 102.92, QED 0.41
Compound (SMILES): O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
InChIKey: OVSQVDMCBVZWGM-QSOFNFLRSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) using xanthine as substrate preincubated for 15 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 464.38, ALogP -0.54, HBA 12, HBD 8, PSA 210.51, QED 0.23
Compound (SMILES): COc1ccc2c(c1OC)CN(C)c1c-2ccc2cc3c(cc12)OCO3
InChIKey: ALZAZMCIBRHMFF-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using H-Gly-Pro-AMC peptide substrate assessed as increase in fluorescence for 20 mins by fluorimetric assay
Measurement: IC50 = 56230 nM (pChEMBL 4.25)
Descriptors: MW 349.39, ALogP 4.2, HBA 5, HBD 0, PSA 40.16, QED 0.69
Compound (SMILES): c1cc2c(cc1[C@H]1OC[C@H]3[C@@H]1CO[C@@H]3c1ccc3c(c1)OCO3)OCO2
InChIKey: PEYUIKBAABKQKQ-AFHBHXEDSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 354.36, ALogP 3.22, HBA 6, HBD 0, PSA 55.38, QED 0.83