lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)Nc1nc2cc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)ccc2[nH]1
InChIKey: KADQEUOYNAPXRD-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE-2/c-fms chimeric protein expressed in mouse 3T3 cells assessed as autophosphorylation level by ELISA
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 503.41, ALogP 6.34, HBA 5, HBD 4, PSA 117.37, QED 0.24
Compound (SMILES): COC(=O)Nc1nc2ccc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4Cl)cc3)cc2[nH]1
InChIKey: DZCUBLTYHLRLAF-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE-2/c-fms chimeric protein expressed in mouse 3T3 cells assessed as autophosphorylation level by ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 519.87, ALogP 6.85, HBA 5, HBD 4, PSA 117.37, QED 0.23
Compound (SMILES): CCc1cccc(NC(=O)Nc2ccc(Oc3ccc4nc(NC(=O)OC)[nH]c4c3)cc2)c1
InChIKey: IDBPJJQGJZOVMW-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE-2/c-fms chimeric protein expressed in mouse 3T3 cells assessed as autophosphorylation level by ELISA
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 445.48, ALogP 5.74, HBA 5, HBD 4, PSA 117.37, QED 0.3
Compound (SMILES): COC(=O)Nc1nc2cc(Oc3ccc(NC(=O)Nc4cccc(Br)c4)cc3)ccc2[nH]1
InChIKey: MZWXPLVBKPHKNC-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE-2/c-fms chimeric protein expressed in mouse 3T3 cells assessed as autophosphorylation level by ELISA
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 496.32, ALogP 5.94, HBA 5, HBD 4, PSA 117.37, QED 0.27
Compound (SMILES): COC(=O)Nc1nc2ccc(Oc3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)cc2[nH]1
InChIKey: XOMNBLZPGBTSHU-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE-2/c-fms chimeric protein expressed in mouse 3T3 cells assessed as autophosphorylation level by ELISA
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 451.87, ALogP 5.83, HBA 5, HBD 4, PSA 117.37, QED 0.3
Compound (SMILES): COC(=O)Nc1nc2ccc(Oc3ccc(NC(=O)Nc4cc(F)ccc4F)cc3)cc2[nH]1
InChIKey: KRAIQVKNMMQTGK-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE-2/c-fms chimeric protein expressed in mouse 3T3 cells assessed as autophosphorylation level by ELISA
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 453.41, ALogP 5.46, HBA 5, HBD 4, PSA 117.37, QED 0.32
Compound (SMILES): COC(=O)Nc1nc2ccc(Oc3ccc(NC(=O)Nc4cccc(SC(F)(F)F)c4)cc3)cc2[nH]1
InChIKey: DQHFKDYMNMRFQA-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE-2/c-fms chimeric protein expressed in mouse 3T3 cells assessed as autophosphorylation level by ELISA
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 517.49, ALogP 6.79, HBA 6, HBD 4, PSA 117.37, QED 0.21
Compound (SMILES): COC(=O)Nc1nc2ccc(Oc3ccc(NC(=O)Nc4cccc(SC)c4)cc3)cc2[nH]1
InChIKey: LILVTHVLIRBXAU-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE-2/c-fms chimeric protein expressed in mouse 3T3 cells assessed as autophosphorylation level by ELISA
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 463.52, ALogP 5.9, HBA 6, HBD 4, PSA 117.37, QED 0.26
Compound (SMILES): COC(=O)Nc1nc2ccc(Oc3ccc(NC(=S)Nc4cccc(C(F)(F)F)c4)cc3)cc2[nH]1
InChIKey: UXYOQWHGYMKOQZ-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE-2/c-fms chimeric protein expressed in mouse 3T3 cells assessed as autophosphorylation level by ELISA
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 501.49, ALogP 6.36, HBA 5, HBD 4, PSA 100.3, QED 0.24
Compound (SMILES): COC(=O)Nc1nc2cc(Oc3cccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)c3)ccc2[nH]1
InChIKey: LQCMQMYFSPQXKA-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE-2/c-fms chimeric protein expressed in mouse 3T3 cells assessed as autophosphorylation level by ELISA
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 503.41, ALogP 6.34, HBA 5, HBD 4, PSA 117.37, QED 0.24
Compound (SMILES): COC(=O)Nc1nc2ccc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cn3)cc2[nH]1
InChIKey: VSMMGESTZLCGTL-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE-2/c-fms chimeric protein expressed in mouse 3T3 cells assessed as autophosphorylation level by ELISA
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 504.4, ALogP 5.73, HBA 6, HBD 4, PSA 130.26, QED 0.26
Compound (SMILES): COC(=O)Nc1nc2ccc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)c[n+]3[O-])cc2[nH]1
InChIKey: XAIJULJJMLLWOQ-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE-2/c-fms chimeric protein expressed in mouse 3T3 cells assessed as autophosphorylation level by ELISA
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 520.4, ALogP 4.97, HBA 6, HBD 4, PSA 144.31, QED 0.17
Compound (SMILES): COC(=O)Nc1nc2ccc(Sc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)cc2[nH]1
InChIKey: KBJVFZCXZGSCFO-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE-2/c-fms chimeric protein expressed in mouse 3T3 cells assessed as autophosphorylation level by ELISA
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 519.48, ALogP 6.69, HBA 5, HBD 4, PSA 108.14, QED 0.22
Compound (SMILES): COC(=O)Nc1nc2ccc([S+]([O-])c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)cc2[nH]1
InChIKey: ZWWMPZYRVRZFEF-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE-2/c-fms chimeric protein expressed in mouse 3T3 cells assessed as autophosphorylation level by ELISA
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 535.48, ALogP 5.71, HBA 5, HBD 4, PSA 131.2, QED 0.19
Compound (SMILES): COC(=O)Nc1nc2ccc(S(=O)(=O)c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)cc2[nH]1
InChIKey: RJOBEDHRAOYOQX-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE-2/c-fms chimeric protein expressed in mouse 3T3 cells assessed as autophosphorylation level by ELISA
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 551.48, ALogP 5.38, HBA 6, HBD 4, PSA 142.28, QED 0.25
Compound (SMILES): COC(=O)Nc1nc2ccc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)cc2n1C
InChIKey: PXXIFHQHWGNCHG-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE-2/c-fms chimeric protein expressed in mouse 3T3 cells assessed as autophosphorylation level by ELISA
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 517.44, ALogP 6.35, HBA 6, HBD 3, PSA 106.51, QED 0.27
Compound (SMILES): COC(=O)Nc1nc2ccc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)cc2s1
InChIKey: CLOKCIDZTVIDMJ-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE-2/c-fms chimeric protein expressed in mouse 3T3 cells assessed as autophosphorylation level by ELISA
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 520.46, ALogP 7.07, HBA 6, HBD 3, PSA 101.58, QED 0.24
Compound (SMILES): COC(=O)Nc1nc2ccc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)cc2o1
InChIKey: LSWBBDJKWCZRAP-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE-2/c-fms chimeric protein expressed in mouse 3T3 cells assessed as autophosphorylation level by ELISA
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 504.4, ALogP 6.6, HBA 6, HBD 3, PSA 114.72, QED 0.26
Compound (SMILES): COC(=O)Nc1cn2cc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)ccc2n1
InChIKey: XXMJXRZJNGKMJK-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE-2/c-fms chimeric protein expressed in mouse 3T3 cells assessed as autophosphorylation level by ELISA
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 503.41, ALogP 6.11, HBA 6, HBD 3, PSA 105.99, QED 0.29
Compound (SMILES): COC(=O)Nc1nc2ccc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)nc2[nH]1
InChIKey: YZBMZVFTUOENSZ-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE-2/c-fms chimeric protein expressed in mouse 3T3 cells assessed as autophosphorylation level by ELISA
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 504.4, ALogP 5.73, HBA 6, HBD 4, PSA 130.26, QED 0.26
Compound (SMILES): COC(=O)Nc1nc2ncc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)cc2[nH]1
InChIKey: NAHMZQCMCNMUAP-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE-2/c-fms chimeric protein expressed in mouse 3T3 cells assessed as autophosphorylation level by ELISA
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 504.4, ALogP 5.73, HBA 6, HBD 4, PSA 130.26, QED 0.26
Compound (SMILES): Nc1nc2ccc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)cc2[nH]1
InChIKey: GKOMRRDSXJXWIK-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE-2/c-fms chimeric protein expressed in mouse 3T3 cells assessed as autophosphorylation level by ELISA
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 445.38, ALogP 5.74, HBA 4, HBD 4, PSA 105.06, QED 0.3
Compound (SMILES): CC(=O)Nc1nc2ccc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)cc2[nH]1
InChIKey: PSQQJYVAJZSKPM-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE-2/c-fms chimeric protein expressed in mouse 3T3 cells assessed as autophosphorylation level by ELISA
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 487.41, ALogP 6.12, HBA 4, HBD 4, PSA 108.14, QED 0.25
Compound (SMILES): O=C(Nc1ccc(Oc2ccc3[nH]c(NC(=O)c4ccccc4)nc3c2)cc1)Nc1cc(C(F)(F)F)ccc1F
InChIKey: BUBCSTHPMRUDOR-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE-2/c-fms chimeric protein expressed in mouse 3T3 cells assessed as autophosphorylation level by ELISA
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 549.48, ALogP 7.41, HBA 4, HBD 4, PSA 108.14, QED 0.17
Compound (SMILES): O=C(Nc1ccc(Oc2ccc3[nH]c(NC(=O)c4ccco4)nc3c2)cc1)Nc1cc(C(F)(F)F)ccc1F
InChIKey: ODKIFGJQIHHLAP-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE-2/c-fms chimeric protein expressed in mouse 3T3 cells assessed as autophosphorylation level by ELISA
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 539.45, ALogP 7, HBA 5, HBD 4, PSA 121.28, QED 0.17
Compound (SMILES): O=C(Nc1ccc(Oc2ccc3nc(NC(=O)c4cccnc4)[nH]c3c2)cc1)Nc1cc(C(F)(F)F)ccc1F
InChIKey: WXYYRQNZFXOQGI-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE-2/c-fms chimeric protein expressed in mouse 3T3 cells assessed as autophosphorylation level by ELISA
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 550.47, ALogP 6.8, HBA 5, HBD 4, PSA 121.03, QED 0.17
Compound (SMILES): COCCOCC(=O)Nc1nc2ccc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)cc2[nH]1
InChIKey: NFUYWPLTEOKUJO-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE-2/c-fms chimeric protein expressed in mouse 3T3 cells assessed as autophosphorylation level by ELISA
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 561.49, ALogP 5.76, HBA 6, HBD 4, PSA 126.6, QED 0.14
Compound (SMILES): CN1CCN(CC(=O)Nc2nc3ccc(Oc4ccc(NC(=O)Nc5cc(C(F)(F)F)ccc5F)cc4)cc3[nH]2)CC1
InChIKey: WYSIIHBXZUVHPY-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE-2/c-fms chimeric protein expressed in mouse 3T3 cells assessed as autophosphorylation level by ELISA
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 585.56, ALogP 5.34, HBA 6, HBD 4, PSA 114.62, QED 0.22
Compound (SMILES): CN1CCN(CCNc2nc3ccc(Oc4ccc(NC(=O)Nc5cc(C(F)(F)F)ccc5F)cc4)cc3[nH]2)CC1
InChIKey: UPGBUHOFLSJEEI-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE-2/c-fms chimeric protein expressed in mouse 3T3 cells assessed as autophosphorylation level by ELISA
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 571.58, ALogP 5.82, HBA 6, HBD 4, PSA 97.55, QED 0.2
Compound (SMILES): CN(C(=O)Cc1ccc(O)cc1)[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CC[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C1
InChIKey: QSWYUUWOWAFPRH-PDQNOIBYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Inhibition of human vasopressin V1a receptor expressed in COS7 cells by HTRF-FRET assay using 96-well plate cells
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 1127.28
Compound (SMILES): O=c1cc(C(F)(F)F)c2cc(N3CCCC3)ccc2[nH]1
InChIKey: OGZDIJGRKKACIO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human AR
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 282.27, ALogP 3.15, HBA 2, HBD 1, PSA 36.1, QED 0.87
Compound (SMILES): CC1CCCN1c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1
InChIKey: MJCSHBNDRSZPKR-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human AR
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 296.29, ALogP 3.54, HBA 2, HBD 1, PSA 36.1, QED 0.87
Compound (SMILES): C[C@@H]1CC[C@H](C)N1c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1
InChIKey: YSOHSFXHNXOZIE-AOOOYVTPSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human AR
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 310.32, ALogP 3.92, HBA 2, HBD 1, PSA 36.1, QED 0.87
Compound (SMILES): C[C@@H]1CC[C@@H](C)N1c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1
InChIKey: YSOHSFXHNXOZIE-NXEZZACHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human AR
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 310.32, ALogP 3.92, HBA 2, HBD 1, PSA 36.1, QED 0.87
Compound (SMILES): C[C@@H]1CC[C@H](CO)N1c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1
InChIKey: RJQYEUKBEQAJBR-MWLCHTKSSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human AR
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 326.32, ALogP 2.9, HBA 3, HBD 2, PSA 56.33, QED 0.89
Compound (SMILES): C[C@@H]1CC[C@H](CCl)N1c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1
InChIKey: KROLVKONLQIYIJ-MWLCHTKSSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human AR
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 344.76, ALogP 4.14, HBA 2, HBD 1, PSA 36.1, QED 0.83
Compound (SMILES): O=C(CC1Sc2ncnn2C1=O)Nc1ccccc1
InChIKey: JRTRLIXGJDPBSC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 274.31, ALogP 1.42, HBA 6, HBD 1, PSA 76.88, QED 0.92
Compound (SMILES): COc1ccc(NC(=O)CC2Sc3ncnn3C2=O)cc1
InChIKey: KSYONHWIFPZGSJ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 6294.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 304.33, ALogP 1.43, HBA 7, HBD 1, PSA 86.11, QED 0.92
Compound (SMILES): O=C(CC1Sc2ncnn2C1=O)Nc1ccc(Cl)cc1
InChIKey: OEXSWCFRUVZCEN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 308.75, ALogP 2.07, HBA 6, HBD 1, PSA 76.88, QED 0.94
Compound (SMILES): O=C(CC1Sc2ncnn2C1=O)Nc1ccc(Br)cc1
InChIKey: QSVDRGTXPDNZQZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 353.2, ALogP 2.18, HBA 6, HBD 1, PSA 76.88, QED 0.92
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CC2Sc3ncnn3C2=O)cc1
InChIKey: WRZAQHCKPITACT-UHFFFAOYSA-N
Target: Glutathione-independent formaldehyde dehydrogenase (SINGLE PROTEIN), Pseudomonas putida
UniProt: P46154
Assay: PUBCHEM_BIOASSAY: Counterscreen for JMJD2E Inhibitors: qHTS Assay for Inhibitors of Formaldehyde Dehydrogenase (FDH). (Class of assay: confirmatory) [Related pubchem assays: 2147 (qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E)), 2421 (Probe Summary for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E))]
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 346.37, ALogP 1.6, HBA 8, HBD 1, PSA 103.18, QED 0.82
Compound (SMILES): O=C(NOCCO)c1ccc(F)c(F)c1Nc1ccc(I)cc1F
InChIKey: GQAZGSHVSAGDOJ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of human MEK-1 by Lanthascreen TR-FRET assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 452.17, ALogP 3.11, HBA 4, HBD 3, PSA 70.59, QED 0.36
Compound (SMILES): O=C(c1ccc(F)cc1)n1cc(Cl)cn1
InChIKey: FTDJTWUEACFTRX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 224.62, ALogP 2.36, HBA 3, HBD 0, PSA 34.89, QED 0.75
Compound (SMILES): COC(=O)c1ccnn1C(=O)c1ccc(Cl)cc1
InChIKey: POSTYOWAJZBEMF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 264.67, ALogP 2.01, HBA 5, HBD 0, PSA 61.19, QED 0.78
Compound (SMILES): O=C(c1cccc([N+](=O)[O-])c1)n1cc(Cl)cn1
InChIKey: BKMXGSZQEWHCJH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 251.63, ALogP 2.13, HBA 5, HBD 0, PSA 78.03, QED 0.61
Compound (SMILES): Cc1ccc(C(=O)c2ccn(C(=O)c3ccc(F)cc3)n2)c(C)c1
InChIKey: XNRMQSNQFCESPA-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human urokinase
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 322.34, ALogP 3.56, HBA 4, HBD 0, PSA 51.96, QED 0.69
Compound (SMILES): O=C(c1ccccc1)n1cc([N+](=O)[O-])cn1
InChIKey: DLDKTRBBAKTGJH-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human urokinase
Measurement: IC50 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 217.18, ALogP 1.48, HBA 5, HBD 0, PSA 78.03, QED 0.56
Compound (SMILES): O=C(Nc1ccccc1)c1ccn(C(=O)c2ccccc2)n1
InChIKey: ZYYMCOZRPAHLRN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 291.31, ALogP 2.82, HBA 4, HBD 1, PSA 63.99, QED 0.81
Compound (SMILES): Cc1ccc(C(=O)n2cc(Br)cn2)cc1
InChIKey: ZIILQHVFVJLRAB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 265.11, ALogP 2.64, HBA 3, HBD 0, PSA 34.89, QED 0.79
Compound (SMILES): O=C(c1ccc(Cl)c(Cl)c1)n1cccn1
InChIKey: PPOZMMBGUFTQOQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 241.08, ALogP 2.88, HBA 3, HBD 0, PSA 34.89, QED 0.77
Compound (SMILES): Cc1cc([N+](=O)[O-])nn1C(=O)c1ccccc1F
InChIKey: INYGHXGUCFFZOM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 249.2, ALogP 1.93, HBA 5, HBD 0, PSA 78.03, QED 0.6
Compound (SMILES): COc1ccccc1OCC(=O)NNC(=O)c1cccs1
InChIKey: IMYKQWRCRSFFBU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 306.34, ALogP 1.6, HBA 5, HBD 2, PSA 76.66, QED 0.82
Compound (SMILES): COc1cc(C(=O)n2ccc(C)n2)cc(OC)c1OC
InChIKey: OYKZCMONWDBMLU-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 276.29, ALogP 1.91, HBA 6, HBD 0, PSA 62.58, QED 0.85
Compound (SMILES): Cc1ccc(C(=O)n2ccc([N+](=O)[O-])n2)cc1
InChIKey: PQRIEIACDJITID-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 231.21, ALogP 1.79, HBA 5, HBD 0, PSA 78.03, QED 0.58
Compound (SMILES): O=C(c1ccccc1)n1ccc([N+](=O)[O-])n1
InChIKey: MIWUBRDWBKJULS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 217.18, ALogP 1.48, HBA 5, HBD 0, PSA 78.03, QED 0.56
Compound (SMILES): Cc1ccccc1C(=O)n1cc([N+](=O)[O-])cn1
InChIKey: ORXYMBYYSLQOLK-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human urokinase
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 231.21, ALogP 1.79, HBA 5, HBD 0, PSA 78.03, QED 0.58
Compound (SMILES): Cc1nn(C(=O)c2ccc(Cl)cc2)c(C)c1Cl
InChIKey: NTPKEXXMJVFTKE-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of human NPP3 expressed in COS7 cells using p-nitrophenyl-5'-thymidine monophosphate as substrate preincubated for 5 to 10 mins followed by substrate addition measured after 35 mins
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 269.13, ALogP 3.5, HBA 3, HBD 0, PSA 34.89, QED 0.79
Compound (SMILES): COc1ccc(C(=O)n2nc(C)c(Br)c2C)cc1
InChIKey: NLSJGZBQMCEPIO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 309.16, ALogP 2.96, HBA 4, HBD 0, PSA 44.12, QED 0.86
Compound (SMILES): Cc1cc(C)n(C(=O)c2ccc(Cl)cc2)n1
InChIKey: JXBJSVPXZCXBOC-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human NPP1 expressed in COS7 cells using p-nitrophenyl-5'-thymidine monophosphate as substrate preincubated for 5 to 10 mins followed by substrate addition measured after 35 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 234.69, ALogP 2.84, HBA 3, HBD 0, PSA 34.89, QED 0.76
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccc(O)cc1
InChIKey: YCWSUKQGVSGXJO-NTUHNPAUSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 275.22, ALogP 1.66, HBA 6, HBD 2, PSA 117.97, QED 0.5
Compound (SMILES): Cc1ccc(S(=O)(=O)CC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: YJNHDLDVJDLJAO-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 319.34, ALogP 2.56, HBA 5, HBD 0, PSA 94.35, QED 0.48
Compound (SMILES): COc1ccc(/C=C/c2ccc(OC)cc2OC)cc1
InChIKey: YHKPITYDEXXGGJ-QPJJXVBHSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human CYP1A1 expressed in Escherichia coli assessed as changes in ethoxyresorufin O-deethylation activity after 3 mins by spectrofluorometer analysis
Measurement: IC50 = 57.5 nM (pChEMBL 7.239999771118164)
Descriptors: MW 270.33, ALogP 3.88, HBA 3, HBD 0, PSA 27.69, QED 0.77
Compound (SMILES): Cc1cc(C2CCCCC2)n(O)c(=O)c1.NCCO
InChIKey: MBRHNTMUYWQHMR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 207.27, ALogP 2.44, HBA 3, HBD 1, PSA 42.23, QED 0.72
Compound (SMILES): Cc1nc(-c2cccc(C(=O)N[C@H]3CC[C@H](CCN4CCc5ccc(S(C)(=O)=O)cc5CC4)CC3)c2)no1
InChIKey: ZHQUFEJLPBTKSM-WVPZODRTSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [35S]GTP-gamma-S from human cloned dopamine D3 receptor expressed in CHO cells after 30 mins
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 536.7, ALogP 4.23, HBA 7, HBD 1, PSA 105.4, QED 0.48
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5ccc(-c6ncc(C)o6)cc5CC4)n3C)cccc2n1
InChIKey: PXLGTQTYMBVHFH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in CHO cells
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 524.69, ALogP 5.89, HBA 8, HBD 0, PSA 72.87, QED 0.19
Compound (SMILES): Cc1cnc(-c2ccc3c(c2)CCN(CCCSc2nnc(-c4cccs4)n2C)CC3)o1
InChIKey: JYLNFWODPITKFP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in CHO cells
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 465.65, ALogP 5.09, HBA 8, HBD 0, PSA 59.98, QED 0.28
Compound (SMILES): Cc1cnc(-c2ccc3c(c2)CCN(CCCSc2nnc(-c4cc5ccccc5[nH]4)n2C)CC3)o1
InChIKey: ANYPUOSSIOCSJC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in CHO cells
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 498.66, ALogP 5.51, HBA 7, HBD 1, PSA 75.77, QED 0.24
Compound (SMILES): Cc1cnc(-c2ccc3c(c2)CCN(CCCSc2nnc(-c4ccc5[nH]ccc5c4)n2C)CC3)o1
InChIKey: VBQPFBIQLMTMNM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in CHO cells
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 498.66, ALogP 5.51, HBA 7, HBD 1, PSA 75.77, QED 0.24
Compound (SMILES): Cc1cnc(-c2ccc3c(c2)CCN(CCCSc2nnc(-c4cccn4C)n2C)CC3)o1
InChIKey: FEBUQPUIWDHVMW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in CHO cells
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 462.62, ALogP 4.37, HBA 8, HBD 0, PSA 64.91, QED 0.3
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5ccc(-c6cc(C)on6)cc5CC4)n3C)cccc2n1
InChIKey: RFIKMECJVGIKGU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in CHO cells
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 524.69, ALogP 5.89, HBA 8, HBD 0, PSA 72.87, QED 0.19
Compound (SMILES): Cc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(-c4ccc5nc(C)c(C)nc5c4)n2C)CC3)no1
InChIKey: VSUKSHADZRDBII-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in CHO cells
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 539.71, ALogP 5.59, HBA 9, HBD 0, PSA 85.76, QED 0.2
Compound (SMILES): Cc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(-c4ccccc4)n2C)CC3)no1
InChIKey: CHUTWLUGUSZHNG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in CHO cells
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 459.62, ALogP 5.03, HBA 7, HBD 0, PSA 59.98, QED 0.29
Compound (SMILES): Cc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(-c4ccc(C#N)cc4)n2C)CC3)no1
InChIKey: FEQJNVMOFHFOGP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in CHO cells
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 484.63, ALogP 4.9, HBA 8, HBD 0, PSA 83.77, QED 0.27
Compound (SMILES): Cc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(-c4ccc(C(F)(F)F)cc4)n2C)CC3)no1
InChIKey: MMHPZQOEUVHNBB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in CHO cells
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 527.62, ALogP 6.05, HBA 7, HBD 0, PSA 59.98, QED 0.22
Compound (SMILES): Cc1ccc(-c2nnc(SCCCN3CCc4ccc(-c5cc(C)on5)cc4CC3)n2C)cc1
InChIKey: YGDMWGYWZVBWDP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in CHO cells
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 473.65, ALogP 5.34, HBA 7, HBD 0, PSA 59.98, QED 0.27
Compound (SMILES): Cc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(-c4ccccn4)n2C)CC3)no1
InChIKey: PZBTVBSLNQDOCG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in CHO cells
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 460.61, ALogP 4.42, HBA 8, HBD 0, PSA 72.87, QED 0.3
Compound (SMILES): Cc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(-c4ccncc4)n2C)CC3)no1
InChIKey: PYDCBKVOIWIWLP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in CHO cells
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 460.61, ALogP 4.42, HBA 8, HBD 0, PSA 72.87, QED 0.3
Compound (SMILES): Cc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(-c4cccs4)n2C)CC3)no1
InChIKey: DSJQIICDRFEFMZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in CHO cells
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 465.65, ALogP 5.09, HBA 8, HBD 0, PSA 59.98, QED 0.28
Compound (SMILES): Cc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(-c4cccn4C)n2C)CC3)no1
InChIKey: AZIHSCHAYYVWIY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in CHO cells
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 462.62, ALogP 4.37, HBA 8, HBD 0, PSA 64.91, QED 0.3
Compound (SMILES): Cc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(-c4ccccc4Cl)n2C)CC3)no1
InChIKey: OVGUUSWJYHCFLN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in CHO cells
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 494.06, ALogP 5.68, HBA 7, HBD 0, PSA 59.98, QED 0.24
Compound (SMILES): Cc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(-c4cccc(Cl)c4)n2C)CC3)no1
InChIKey: DEIXGWIQADAVTO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in CHO cells
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 494.06, ALogP 5.68, HBA 7, HBD 0, PSA 59.98, QED 0.24
Compound (SMILES): Cc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(-c4ccc(Cl)cc4)n2C)CC3)no1
InChIKey: LOGDXDWDCZTLOS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in CHO cells
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 494.06, ALogP 5.68, HBA 7, HBD 0, PSA 59.98, QED 0.24
Compound (SMILES): Cc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(-c4ccc(Cl)c(Cl)c4)n2C)CC3)no1
InChIKey: VVGHIMUWASPVQJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in CHO cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 528.51, ALogP 6.34, HBA 7, HBD 0, PSA 59.98, QED 0.21
Compound (SMILES): Cc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(-c4cccc(F)c4)n2C)CC3)no1
InChIKey: XSBNGDJHMKLOOQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in CHO cells
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 477.61, ALogP 5.17, HBA 7, HBD 0, PSA 59.98, QED 0.27
Compound (SMILES): Cc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(C)n2C)CC3)no1
InChIKey: YVOIVVWXMHBXQF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in CHO cells
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 397.55, ALogP 3.67, HBA 7, HBD 0, PSA 59.98, QED 0.47
Compound (SMILES): Cc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(C(F)(F)F)n2C)CC3)no1
InChIKey: UOCMXNLGBQWJPG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in CHO cells
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 451.52, ALogP 4.38, HBA 7, HBD 0, PSA 59.98, QED 0.41
Compound (SMILES): Cc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(C(C)C)n2C)CC3)no1
InChIKey: XOPUTZJGNOKLDY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in CHO cells
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 425.6, ALogP 4.48, HBA 7, HBD 0, PSA 59.98, QED 0.41
Compound (SMILES): Cc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(C(C)(C)C)n2C)CC3)no1
InChIKey: YFWICZORWGKFIF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in CHO cells
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 439.63, ALogP 4.66, HBA 7, HBD 0, PSA 59.98, QED 0.41
Compound (SMILES): Cc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(C4CCCC4)n2C)CC3)no1
InChIKey: GRQQDQSHIQXVLZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in CHO cells
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 451.64, ALogP 5.02, HBA 7, HBD 0, PSA 59.98, QED 0.37
Compound (SMILES): Cc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(C4CCC(C)CC4)n2C)CC3)no1
InChIKey: SQQYHALTXOFUNG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in CHO cells
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 479.69, ALogP 5.66, HBA 7, HBD 0, PSA 59.98, QED 0.32
Compound (SMILES): Cc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(C4CCOCC4)n2C)CC3)no1
InChIKey: TVMNFBNOOMKBOO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in CHO cells
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 467.64, ALogP 4.26, HBA 8, HBD 0, PSA 69.21, QED 0.38
Compound (SMILES): COc1ccccc1-c1nnc(SCCCN2CCc3ccc(-c4cc(C)on4)cc3CC2)n1C
InChIKey: PKAXIMFUJIQFKS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in CHO cells
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 489.65, ALogP 5.04, HBA 8, HBD 0, PSA 69.21, QED 0.25
Compound (SMILES): COc1ccc(-c2nnc(SCCCN3CCc4ccc(-c5cc(C)on5)cc4CC3)n2C)cc1
InChIKey: HMXWHDMFAKYACA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in CHO cells
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 489.65, ALogP 5.04, HBA 8, HBD 0, PSA 69.21, QED 0.25
Compound (SMILES): COc1ccc(-c2nnc(SCCCN3CCc4ccc(-c5cc(C)on5)cc4CC3)n2C)cn1
InChIKey: OHAOVJVRDRFORL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in CHO cells
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 490.63, ALogP 4.43, HBA 9, HBD 0, PSA 82.1, QED 0.26
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5ccc(-c6cc(C)nn6C)cc5CC4)n3C)cccc2n1
InChIKey: WIHMMKGUBDZGEG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in CHO cells
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 537.74, ALogP 5.63, HBA 8, HBD 0, PSA 64.66, QED 0.2
Compound (SMILES): Cc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(-c4ccc(F)c(F)c4)n2C)CC3)n(C)n1
InChIKey: KEOZDNQHXGUGES-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in CHO cells
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 508.64, ALogP 5.05, HBA 7, HBD 0, PSA 51.77, QED 0.26
Compound (SMILES): Cc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(-c4ccc(C(F)(F)F)cc4)n2C)CC3)n(C)n1
InChIKey: SGLJPXQOJMBPBR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in CHO cells
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 540.66, ALogP 5.79, HBA 7, HBD 0, PSA 51.77, QED 0.22
Compound (SMILES): Cc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(-c4ocnc4C)n2C)CC3)n(C)n1
InChIKey: RHHJVFYYCJWYII-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in CHO cells
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 477.64, ALogP 4.07, HBA 9, HBD 0, PSA 77.8, QED 0.29
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCN4CCc5ccc(-c6cc(C)nn6C)cc5CC4)n3C)cccc2n1
InChIKey: RWYXCRGPSKEBSD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in CHO cells
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 523.71, ALogP 5.24, HBA 8, HBD 0, PSA 64.66, QED 0.28
Compound (SMILES): Cc1cnc(-c2nnc(SCCN3CCc4ccc(-c5cc(C)nn5C)cc4CC3)n2C)cn1
InChIKey: FJVFFJPYYUVVJU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in CHO cells
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 474.64, ALogP 3.48, HBA 9, HBD 0, PSA 77.55, QED 0.4
Compound (SMILES): Cc1cc(-c2ccc3c(c2)CCN(CCSc2nnc(-c4ccc(F)c(F)c4)n2C)CC3)n(C)n1
InChIKey: XHYYPLOOWDKARF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in CHO cells
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 494.62, ALogP 4.66, HBA 7, HBD 0, PSA 51.77, QED 0.37
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCC(C)N4CCc5ccc(-c6cc(C)nn6C)cc5CC4)n3C)cccc2n1
InChIKey: BZIIORPIORBBJU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in CHO cells
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 551.76, ALogP 6.02, HBA 8, HBD 0, PSA 64.66, QED 0.23
Compound (SMILES): O=C(O)CCC(=O)N1CCc2cc(S(=O)(=O)NCc3cccs3)ccc21
InChIKey: FTQZYPFOMZJSSE-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 394.47, ALogP 1.98, HBA 5, HBD 2, PSA 103.78, QED 0.75
Compound (SMILES): CCn1c2c(c3cc(C(=O)O)ccc31)CCCC2=O
InChIKey: NRVYAFJBOIBMBC-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 257.29, ALogP 2.88, HBA 3, HBD 1, PSA 59.3, QED 0.9
Compound (SMILES): O=C(O)C1CC(=O)N(C2CCCCCC2)C1
InChIKey: DSIJZEFRTBQDCQ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 225.29, ALogP 1.64, HBA 2, HBD 1, PSA 57.61, QED 0.73
Compound (SMILES): O=C(O)c1ccc(C2(c3ccc(C(=O)O)cc3)OC(=O)c3ccccc32)cc1
InChIKey: CEPYVIYDCXDLEE-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 374.35, ALogP 3.55, HBA 4, HBD 2, PSA 100.9, QED 0.68
Compound (SMILES): O=C(O)c1ccc2[nH]c3c(c2c1)CSCC3
InChIKey: KWLCAPKPQWXVPQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 233.29, ALogP 2.66, HBA 2, HBD 2, PSA 53.09, QED 0.8
Compound (SMILES): CCn1c2ccc(CC(=O)O)cc2c2cc(CC(=O)O)ccc21
InChIKey: SPUIFQHIGRNTFJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 311.34, ALogP 3.07, HBA 3, HBD 2, PSA 79.53, QED 0.76
Compound (SMILES): Cn1c2ccccc2c2ccc(CC(=O)O)cc21
InChIKey: HWMOWQJUBCIBME-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 239.27, ALogP 2.96, HBA 2, HBD 1, PSA 42.23, QED 0.75
Compound (SMILES): O=C(O)c1ccc2c(c1)C1C=CCC1C(C(=O)O)N2
InChIKey: RKSORIGFRQYENG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: In Vitro HePTP Dose Response Colorimetric Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays: 521 ]
Measurement: IC50 = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 259.26, ALogP 1.92, HBA 3, HBD 3, PSA 86.63, QED 0.71
Compound (SMILES): O=C(O)c1ccc2[nH]c3c(c2c1)CCCC3
InChIKey: OWQQDAGRTDUORV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 215.25, ALogP 2.74, HBA 1, HBD 2, PSA 53.09, QED 0.77
Compound (SMILES): O=c1ccc2cc(O)ccc2o1
InChIKey: CJIJXIFQYOPWTF-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 catalytic domain by Stopped-Flow CO2 Hydrase assay
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 162.14, ALogP 1.5, HBA 3, HBD 1, PSA 50.44, QED 0.6
Compound (SMILES): O=c1oc2cc(O)ccc2cc1-c1nc2ccccc2s1
InChIKey: CYONGLVNBSZCQH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant PI3Kbeta expressed in baculovirus-infected Sf21 cells
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 295.32, ALogP 3.78, HBA 5, HBD 1, PSA 63.33, QED 0.54
Compound (SMILES): O=c1ccc2cc(O)c(O)cc2o1
InChIKey: ILEDWLMCKZNDJK-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FAM-Bid peptide from recombinant N-terminal His6x-tagged human Mcl-1 expressed in Escherichia coli BL21 (DE3) incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 8770 nM (pChEMBL 5.059999942779541)
Descriptors: MW 178.14, ALogP 1.2, HBA 4, HBD 2, PSA 70.67, QED 0.47