lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)N1CCC(c2cc(Nc3nccn4c(-c5cn[nH]c5)cnc34)sn2)CC1
InChIKey: DEYRVWAAPWPOND-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase using 5TAMRA-GRTGRRNSICOOH as substrate by fluorescent assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 444.55, ALogP 2.46, HBA 9, HBD 2, PSA 121.17, QED 0.48
Compound (SMILES): O=S(=O)(c1ccc(Nc2nccn3c(-c4cn[nH]c4)cnc23)cc1)N1CCOCC1
InChIKey: ZFOPWBXSJXQVFA-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase using 5TAMRA-GRTGRRNSICOOH as substrate by fluorescent assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 425.47, ALogP 1.88, HBA 8, HBD 2, PSA 117.51, QED 0.5
Compound (SMILES): Cc1cc(Nc2nc(CN3CCOCC3)cn3c(-c4cn[nH]c4)cnc23)sn1
InChIKey: KRUCYZFEUFVOHN-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase using 5TAMRA-GRTGRRNSICOOH as substrate by fluorescent assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 396.48, ALogP 2.46, HBA 9, HBD 2, PSA 96.26, QED 0.53
Compound (SMILES): Cc1cc(Nc2nc(C(F)(F)F)cn3c(-c4cn[nH]c4)cnc23)sn1
InChIKey: IVIGCDKRIYEDPR-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase using 5TAMRA-GRTGRRNSICOOH as substrate by fluorescent assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 365.34, ALogP 3.65, HBA 7, HBD 2, PSA 83.79, QED 0.58
Compound (SMILES): CCc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(C)ns2)n1
InChIKey: QMHMOKUEAXBXGX-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase using 5TAMRA-GRTGRRNSICOOH as substrate by fluorescent assay
Measurement: IC50 <= 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 325.4, ALogP 3.19, HBA 7, HBD 2, PSA 83.79, QED 0.6
Compound (SMILES): Cc1cc(Nc2nc(CCN)cn3c(-c4cn[nH]c4)cnc23)sn1
InChIKey: XQFHODAQACCOEF-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase using 5TAMRA-GRTGRRNSICOOH as substrate by fluorescent assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 340.42, ALogP 2.13, HBA 8, HBD 3, PSA 109.81, QED 0.51
Compound (SMILES): Cc1cc(Nc2nc(C3CC3)cn3c(-c4cn[nH]c4)cnc23)sn1
InChIKey: QHNJBHCDCYTMNB-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase using 5TAMRA-GRTGRRNSICOOH as substrate by fluorescent assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 337.41, ALogP 3.51, HBA 7, HBD 2, PSA 83.79, QED 0.6
Compound (SMILES): CCNC(=O)C(C)(C)[C@H]1CC2(CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC2)c2cc(Cl)c(C)cc21
InChIKey: JKQLGKAFSYTJQH-REUBFRLUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NDP-R-MSH from human MC4R expressed in CHO cells after 1.5 hrs by scintillation counting
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 614.22, ALogP 6.95, HBA 3, HBD 1, PSA 52.65, QED 0.4
Compound (SMILES): Cc1cc2c(cc1Cl)C1(CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC1)C[C@H]2C(C)(C)C(=O)NC1CC1
InChIKey: KOFTZFGNGACTCM-YIKNKFAXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NDP-R-MSH from human MC4R expressed in CHO cells after 1.5 hrs by scintillation counting
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 626.23, ALogP 7.09, HBA 3, HBD 1, PSA 52.65, QED 0.39
Compound (SMILES): Cc1cc2c(cc1Cl)C1(CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC1)C[C@@H]2C(C)(C)C(=O)NC1CC1
InChIKey: KOFTZFGNGACTCM-GKRYNVPLSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NDP-R-MSH from human MC4R expressed in CHO cells after 1.5 hrs by scintillation counting
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 626.23, ALogP 7.09, HBA 3, HBD 1, PSA 52.65, QED 0.39
Compound (SMILES): Cc1cc2c(cc1Cl)C1(CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC1)C[C@@H]2C(C)(C)C(=O)NC(C)C
InChIKey: CMEPDLTWIKLVDG-GKRYNVPLSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NDP-R-MSH from human MC4R expressed in CHO cells after 1.5 hrs by scintillation counting
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 628.25, ALogP 7.34, HBA 3, HBD 1, PSA 52.65, QED 0.38
Compound (SMILES): Cc1cc2c(cc1Cl)C1(CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC1)C[C@@H]2C(C)(C)C(=O)NC(C)(C)C
InChIKey: HLIQIXKHPVIBEA-GKRYNVPLSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NDP-R-MSH from human MC4R expressed in CHO cells after 1.5 hrs by scintillation counting
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 642.28, ALogP 7.73, HBA 3, HBD 1, PSA 52.65, QED 0.37
Compound (SMILES): Cc1cc2c(cc1Cl)C1(CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC1)C[C@@H]2C(C)(C)C(=O)NCC(C)C
InChIKey: JHPRPEBDIVGFOI-LXQNXJGFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NDP-R-MSH from human MC4R expressed in CHO cells after 1.5 hrs by scintillation counting
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 642.28, ALogP 7.59, HBA 3, HBD 1, PSA 52.65, QED 0.35
Compound (SMILES): Cc1cc2c(cc1Cl)C1(CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC1)C[C@@H]2C(C)(C)C(=O)NCc1ccccc1
InChIKey: NSVHQTYRLWNOFR-PZWMIYICSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NDP-R-MSH from human MC4R expressed in CHO cells after 1.5 hrs by scintillation counting
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 676.29, ALogP 8.13, HBA 3, HBD 1, PSA 52.65, QED 0.29
Compound (SMILES): Cc1cc2c(cc1Cl)C1(CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC1)C[C@@H]2C(C)(C)C(=O)NCCF
InChIKey: LGKPLVADHFYFMD-REUBFRLUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NDP-R-MSH from human MC4R expressed in CHO cells after 1.5 hrs by scintillation counting
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 632.21, ALogP 6.9, HBA 3, HBD 1, PSA 52.65, QED 0.38
Compound (SMILES): Cc1cc2c(cc1Cl)C1(CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC1)C[C@H]2C(C)(C)C(=O)NCC(F)(F)F
InChIKey: CFTPYNUSGDCEFZ-ZWEKWIFMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NDP-R-MSH from human MC4R expressed in CHO cells after 1.5 hrs by scintillation counting
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 668.19, ALogP 7.49, HBA 3, HBD 1, PSA 52.65, QED 0.34
Compound (SMILES): Cc1cc2c(cc1Cl)C1(CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC1)C[C@@H]2C(C)(C)C(=O)NCC(F)(F)F
InChIKey: CFTPYNUSGDCEFZ-WEWMWRJBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NDP-R-MSH from human MC4R expressed in CHO cells after 1.5 hrs by scintillation counting
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 668.19, ALogP 7.49, HBA 3, HBD 1, PSA 52.65, QED 0.34
Compound (SMILES): Cc1cc2c(cc1Cl)C1(CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC1)C[C@@H]2C(C)(C)C(=O)NCCO
InChIKey: RXPUDPFPHRKTPJ-REUBFRLUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NDP-R-MSH from human MC4R expressed in CHO cells after 1.5 hrs by scintillation counting
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 630.22, ALogP 5.92, HBA 4, HBD 2, PSA 72.88, QED 0.42
Compound (SMILES): Cc1cc2c(cc1Cl)C1(CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC1)C[C@@H]2C(C)(C)C(=O)NC1CCOCC1
InChIKey: OSPNJAOCAWIDDT-FLBADVGZSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NDP-R-MSH from human MC4R expressed in CHO cells after 1.5 hrs by scintillation counting
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 670.28, ALogP 7.11, HBA 4, HBD 1, PSA 61.88, QED 0.37
Compound (SMILES): Cc1cc(Nc2nc(C#N)cn3c(-c4cn[nH]c4)cnc23)sn1
InChIKey: UCKMYULEGLLJLE-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase using 5TAMRA-GRTGRRNSICOOH as substrate by fluorescent assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 322.36, ALogP 2.5, HBA 8, HBD 2, PSA 107.58, QED 0.6
Compound (SMILES): Cc1cc(Nc2nc(-c3cccnc3)cn3c(-c4cn[nH]c4)cnc23)sn1
InChIKey: OAJNZHZQLRZZSC-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase using 5TAMRA-GRTGRRNSICOOH as substrate by fluorescent assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 374.43, ALogP 3.69, HBA 8, HBD 2, PSA 96.68, QED 0.5
Compound (SMILES): Cc1cc(Nc2nc([S+](C)[O-])cn3c(-c4cn[nH]c4)cnc23)sn1
InChIKey: XLKQULZCNWBLGW-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase using 5TAMRA-GRTGRRNSICOOH as substrate by fluorescent assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 359.44, ALogP 2.37, HBA 8, HBD 2, PSA 106.85, QED 0.54
Compound (SMILES): Cc1cc(Nc2nc(S(C)(=O)=O)cn3c(-c4cn[nH]c4)cnc23)sn1
InChIKey: KKEKWBHUJBTFPD-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase using 5TAMRA-GRTGRRNSICOOH as substrate by fluorescent assay
Measurement: IC50 = 603 nM (pChEMBL 6.21999979019165)
Descriptors: MW 375.44, ALogP 2.03, HBA 9, HBD 2, PSA 117.93, QED 0.56
Compound (SMILES): CCSc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(C)ns2)n1
InChIKey: VMQIKSUBUKPMBA-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase using 5TAMRA-GRTGRRNSICOOH as substrate by fluorescent assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 357.47, ALogP 3.74, HBA 8, HBD 2, PSA 83.79, QED 0.53
Compound (SMILES): Cc1cc(Nc2nc(SCCN(C)C)cn3c(-c4cn[nH]c4)cnc23)sn1
InChIKey: CEAQTTJXUPADGI-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase using 5TAMRA-GRTGRRNSICOOH as substrate by fluorescent assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 400.54, ALogP 3.28, HBA 9, HBD 2, PSA 87.03, QED 0.46
Compound (SMILES): Cc1cc(Nc2nc(SC(C)(C)C)cn3c(-c4cn[nH]c4)cnc23)sn1
InChIKey: YUPOZANDWNEEJQ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase using 5TAMRA-GRTGRRNSICOOH as substrate by fluorescent assay
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 385.52, ALogP 4.52, HBA 8, HBD 2, PSA 83.79, QED 0.5
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(F)cc3)cn3c(-c4cn[nH]c4)cnc23)sn1
InChIKey: LEJNMWZPQMLOST-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase using 5TAMRA-GRTGRRNSICOOH as substrate by fluorescent assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 423.5, ALogP 4.92, HBA 8, HBD 2, PSA 83.79, QED 0.42
Compound (SMILES): Cc1cc(Nc2nc(C(=O)N3CCCC3)cn3c(-c4cn[nH]c4)cnc23)sn1
InChIKey: SMAYBYUGIIIPKY-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase using 5TAMRA-GRTGRRNSICOOH as substrate by fluorescent assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 394.46, ALogP 2.86, HBA 8, HBD 2, PSA 104.1, QED 0.55
Compound (SMILES): Cc1cc2c(cc1Cl)C1(CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC1)C[C@@H]2C(C)(C)C(=O)NC(C)(C)CO
InChIKey: UUINUJQWNMVWJH-GKRYNVPLSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NDP-R-MSH from human MC4R expressed in CHO cells after 1.5 hrs by scintillation counting
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 658.27, ALogP 6.7, HBA 4, HBD 2, PSA 72.88, QED 0.36
Compound (SMILES): CCN(C)C(=O)C(C)(C)[C@H]1CC2(CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC2)c2cc(Cl)c(C)cc21
InChIKey: TZEYDLFBHODDKD-GKRYNVPLSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NDP-R-MSH from human MC4R expressed in CHO cells after 1.5 hrs by scintillation counting
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 628.25, ALogP 7.29, HBA 3, HBD 0, PSA 43.86, QED 0.35
Compound (SMILES): CCN(CC)C(=O)C(C)(C)[C@H]1CC2(CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC2)c2cc(Cl)c(C)cc21
InChIKey: NCTWLJKEDXBDEQ-LXQNXJGFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NDP-R-MSH from human MC4R expressed in CHO cells after 1.5 hrs by scintillation counting
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 642.27, ALogP 7.68, HBA 3, HBD 0, PSA 43.86, QED 0.32
Compound (SMILES): Cc1cc2c(cc1Cl)C1(CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC1)C[C@@H]2C(C)(C)C(=O)N1CCC1
InChIKey: WUYZSYUIADONLK-GKRYNVPLSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NDP-R-MSH from human MC4R expressed in CHO cells after 1.5 hrs by scintillation counting
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 626.23, ALogP 7.05, HBA 3, HBD 0, PSA 43.86, QED 0.37
Compound (SMILES): Cc1cc2c(cc1Cl)C1(CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC1)C[C@@H]2C(C)(C)C(=O)N1CC(F)(F)C1
InChIKey: BSKLQZWXCYJXNJ-REUBFRLUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NDP-R-MSH from human MC4R expressed in CHO cells after 1.5 hrs by scintillation counting
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 662.21, ALogP 7.29, HBA 3, HBD 0, PSA 43.86, QED 0.32
Compound (SMILES): Cc1cc2c(cc1Cl)C1(CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC1)C[C@@H]2C(C)(C)C(=O)N1CCOCC1
InChIKey: IWMWZQFRMIWFOR-LXQNXJGFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NDP-R-MSH from human MC4R expressed in CHO cells after 1.5 hrs by scintillation counting
Measurement: IC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 656.26, ALogP 6.67, HBA 4, HBD 0, PSA 53.09, QED 0.37
Compound (SMILES): Cc1cc2c(cc1Cl)C1(CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC1)C[C@@H]2C(C)(C)C(=O)N1C[C@@H]2C[C@H]1CO2
InChIKey: NHYXEQOGARNXDQ-YYWDGOAHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NDP-R-MSH from human MC4R expressed in CHO cells after 1.5 hrs by scintillation counting
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 668.27, ALogP 6.81, HBA 4, HBD 0, PSA 53.09, QED 0.36
Compound (SMILES): Cc1cc2c(cc1Cl)C1(CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC1)C[C@@H]2C(C)(C)C(=O)N1CCCC1
InChIKey: PFJSCXYDDKLLFK-LXQNXJGFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NDP-R-MSH from human MC4R expressed in CHO cells after 1.5 hrs by scintillation counting
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 640.26, ALogP 7.44, HBA 3, HBD 0, PSA 43.86, QED 0.35
Compound (SMILES): Cc1cc2c(cc1Cl)C1(CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC1)C[C@@H]2C(C)(C)C(=O)N1CC[C@@H](F)C1
InChIKey: TYPVIAFFRFMVRU-LRJWDFOKSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NDP-R-MSH from human MC4R expressed in CHO cells after 1.5 hrs by scintillation counting
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 658.25, ALogP 7.38, HBA 3, HBD 0, PSA 43.86, QED 0.34
Compound (SMILES): Cc1cc2c(cc1Cl)C1(CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC1)C[C@@H]2C(C)(C)C(=O)N1CC[C@H](F)C1
InChIKey: TYPVIAFFRFMVRU-BVDUFFPGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NDP-R-MSH from human MC4R expressed in CHO cells after 1.5 hrs by scintillation counting
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 658.25, ALogP 7.38, HBA 3, HBD 0, PSA 43.86, QED 0.34
Compound (SMILES): O=C(NC1CC1)c1cn(-c2cccc(-c3ccc(C4CC4c4nnn[nH]4)cc3)c2)c2ncccc2c1=O
InChIKey: ZQTAUZWIZMXKIL-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of PDE4A
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 489.54, ALogP 3.73, HBA 7, HBD 2, PSA 118.45, QED 0.38
Compound (SMILES): CC(C)(C)NC(=O)c1cn(-c2cccc(-c3ccc(C4CC4C(=O)O)cc3)c2)c2ncccc2c1=O
InChIKey: UBOJZLRKEYASPJ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of PDE4A
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 481.55, ALogP 4.77, HBA 5, HBD 2, PSA 101.29, QED 0.43
Compound (SMILES): O=C(NC1(O)CC1)c1cn(-c2cccc(-c3ccc(C4CC4C(=O)O)cc3)c2)c2ncccc2c1=O
InChIKey: UGOZDRKOSSYHBA-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of PDE4A
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 481.51, ALogP 3.45, HBA 6, HBD 3, PSA 121.52, QED 0.36
Compound (SMILES): CC1(NC(=O)c2cn(-c3cccc(-c4ccc(C5CC5C(=O)O)cc4)c3)c3ncccc3c2=O)CC1
InChIKey: HVYYDLJKIQKWSE-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of PDE4A
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 479.54, ALogP 4.52, HBA 5, HBD 2, PSA 101.29, QED 0.42
Compound (SMILES): O=C(NCC(F)(F)F)c1cn(-c2cccc(-c3ccc(C4CC4C(=O)O)cc3)c2)c2ncccc2c1=O
InChIKey: XNCDYFQUBJDZGN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of PDE4A
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 507.47, ALogP 4.53, HBA 5, HBD 2, PSA 101.29, QED 0.4
Compound (SMILES): O=C(NCC1CC1)c1cn(-c2cccc(-c3ccc(C4CC4C(=O)O)cc3)c2)c2ncccc2c1=O
InChIKey: JJOFHTMQOOJCKZ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of PDE4A
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 479.54, ALogP 4.38, HBA 5, HBD 2, PSA 101.29, QED 0.41
Compound (SMILES): O=C(NC1CCC1)c1cn(-c2cccc(-c3ccc(C4CC4C(=O)O)cc3)c2)c2ncccc2c1=O
InChIKey: GZOUIMXMENCWQZ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of PDE4A
Measurement: IC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 479.54, ALogP 4.52, HBA 5, HBD 2, PSA 101.29, QED 0.42
Compound (SMILES): O=C(NC1CC1)c1cn(-c2cccc(-c3ccc([C@@H]4C[C@H]4C(=O)O)cc3)c2)c2ncccc2c1=O
InChIKey: SFPJVJIEXHMQRQ-XZOQPEGZSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of PDE4A
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 465.51, ALogP 4.13, HBA 5, HBD 2, PSA 101.29, QED 0.45
Compound (SMILES): O=C(NC1CC1)c1cn(-c2cccc(-c3ccc([C@H]4C[C@@H]4C(=O)O)cc3)c2)c2ncccc2c1=O
InChIKey: SFPJVJIEXHMQRQ-PKTZIBPZSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of PDE4A
Measurement: IC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 465.51, ALogP 4.13, HBA 5, HBD 2, PSA 101.29, QED 0.45
Compound (SMILES): O=C(NC1CC1)c1cn(-c2cccc(-c3ccc([C@@H]4C[C@H]4C(=O)O)c(F)c3)c2)c2ncccc2c1=O
InChIKey: PSYPBAHXIIVDCJ-FCHUYYIVSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of PDE4A
Measurement: IC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 483.5, ALogP 4.27, HBA 5, HBD 2, PSA 101.29, QED 0.43
Compound (SMILES): O=C(NC1CC1)c1cn(-c2cccc(-c3ccc([C@H]4C[C@@H]4C(=O)O)c(F)c3)c2)c2ncccc2c1=O
InChIKey: PSYPBAHXIIVDCJ-YADHBBJMSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of PDE4A
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 483.5, ALogP 4.27, HBA 5, HBD 2, PSA 101.29, QED 0.43
Compound (SMILES): COc1cc(C(=O)NC2(C(=O)N[C@H](C)c3ccc(-n4ncc5ccccc54)cc3F)CC2)on1
InChIKey: YWUSEZCJTGCQFS-CQSZACIVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of radioligand from human CB1 receptor expressed in CHO cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 463.47, ALogP 3.3, HBA 7, HBD 2, PSA 111.28, QED 0.44
Compound (SMILES): O=C(NO)c1cnc(N2C[C@@H]3[C@H](C2)[C@H]3NS(=O)(=O)c2ccc3ccccc3c2)nc1
InChIKey: CCNVIJIUJHRGEQ-PIIMJCKOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 425.47, ALogP 1.16, HBA 7, HBD 3, PSA 124.52, QED 0.41
Compound (SMILES): CCOc1ccc(-n2nc3c(N4CCC(O)CC4)nnc(C)c3c2C)cc1
InChIKey: UXTXHFYVRKEMAW-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Binding affinity at voltage-gated calcium channel subunit alpha2delta1
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 367.45, ALogP 2.79, HBA 7, HBD 1, PSA 76.3, QED 0.76
Compound (SMILES): CCOc1ccc(-n2nc3c(N4CC[C@H](N)C4)nnc(C)c3c2C)cc1
InChIKey: OCXSSYNPSCOWLL-AWEZNQCLSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Binding affinity at voltage-gated calcium channel subunit alpha2delta1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 352.44, ALogP 2.37, HBA 7, HBD 1, PSA 82.09, QED 0.78
Compound (SMILES): CCOc1ccc(-n2nc3c(N4CC[C@@H](O)C4)nnc(C)c3c2C)cc1
InChIKey: SHGJYZSMCVDVNW-OAHLLOKOSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Binding affinity at voltage-gated calcium channel subunit alpha2delta1
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 353.43, ALogP 2.4, HBA 7, HBD 1, PSA 76.3, QED 0.78
Compound (SMILES): CCOc1ccc(-n2nc3c(N4CC[C@@H](OC)C4)nnc(C)c3c2C)cc1
InChIKey: CMKXTNFXBYWXGN-QGZVFWFLSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Binding affinity at voltage-gated calcium channel subunit alpha2delta1
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 367.45, ALogP 3.06, HBA 7, HBD 0, PSA 65.3, QED 0.69
Compound (SMILES): CCOc1ccc(-n2nc3c(N4CC(OC)C4)nnc(C)c3c2C)cc1
InChIKey: YOOPYOPIAKCHQH-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Binding affinity at voltage-gated calcium channel subunit alpha2delta1
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 353.43, ALogP 2.67, HBA 7, HBD 0, PSA 65.3, QED 0.7
Compound (SMILES): Cc1nnc(N2CCCC2)c2nn(-c3ccc(OC(F)(F)F)cc3)c(C)c12
InChIKey: IHJFGPKQEKFKLS-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Binding affinity at voltage-gated calcium channel subunit alpha2delta1
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 377.37, ALogP 3.93, HBA 6, HBD 0, PSA 56.07, QED 0.69
Compound (SMILES): Cc1nnc(N2CCCC2)c2nn(-c3ccc(OCC(F)(F)F)cc3)c(C)c12
InChIKey: XCLYWDHZGKKXTL-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Binding affinity at voltage-gated calcium channel subunit alpha2delta1
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 391.4, ALogP 3.97, HBA 6, HBD 0, PSA 56.07, QED 0.67
Compound (SMILES): Cc1nnc(N2CCCC2)c2nn(-c3ccc(OC(C)C)cc3)c(C)c12
InChIKey: GPVQFLNMUGKFCX-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Binding affinity at voltage-gated calcium channel subunit alpha2delta1
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 351.45, ALogP 3.82, HBA 6, HBD 0, PSA 56.07, QED 0.72
Compound (SMILES): Cc1nnc(N2CCCC2)c2nn(-c3ccc(Cl)cc3Cl)c(C)c12
InChIKey: INGBKPUFSDYYRV-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Binding affinity at voltage-gated calcium channel subunit alpha2delta1
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 362.26, ALogP 4.34, HBA 5, HBD 0, PSA 46.84, QED 0.68
Compound (SMILES): Cc1nnc(N2CCCC2)c2nn(-c3ccc(Cl)cc3OC(F)(F)F)c(C)c12
InChIKey: JWUFFURPSKRHTA-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Binding affinity at voltage-gated calcium channel subunit alpha2delta1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 411.82, ALogP 4.58, HBA 6, HBD 0, PSA 56.07, QED 0.63
Compound (SMILES): CCOc1ccc(-n2nc3c(N4CC[C@@H](F)C4)nnc(C)c3c2C)cc1
InChIKey: YOXMEVDONXENBC-CQSZACIVSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Binding affinity at voltage-gated calcium channel subunit alpha2delta1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 355.42, ALogP 3.38, HBA 6, HBD 0, PSA 56.07, QED 0.72
Compound (SMILES): CCOc1ccc(-n2nc3c(N4CCC(F)(F)C4)nnc(C)c3c2C)cc1
InChIKey: PTYOAOCUXNHRIN-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Binding affinity at voltage-gated calcium channel subunit alpha2delta1
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 373.41, ALogP 3.68, HBA 6, HBD 0, PSA 56.07, QED 0.7
Compound (SMILES): Cc1nnc(N2CC[C@@H](F)C2)c2nn(-c3ccc(OCC(F)(F)F)cc3)c(C)c12
InChIKey: CDPXETVZRHNLTM-CYBMUJFWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human hERG
Measurement: IC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 409.39, ALogP 3.92, HBA 6, HBD 0, PSA 56.07, QED 0.61
Compound (SMILES): COC1CN(c2nnc(C)c3c(C)n(-c4ccc(OCC(F)(F)F)cc4)nc23)C1
InChIKey: GHFJGCKGZVPGRO-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Binding affinity at voltage-gated calcium channel subunit alpha2delta1
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 407.4, ALogP 3.21, HBA 7, HBD 0, PSA 65.3, QED 0.65
Compound (SMILES): COC1CN(c2nnc(C)c3c(C)n(-c4ccc(Cl)cc4Cl)nc23)C1
InChIKey: XZRGIOHIEFGMRJ-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Binding affinity at voltage-gated calcium channel subunit alpha2delta1
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 378.26, ALogP 3.57, HBA 6, HBD 0, PSA 56.07, QED 0.7
Compound (SMILES): COC1CN(c2nnc(C)c3c(C)n(-c4ccc(Cl)cc4OC(F)(F)F)nc23)C1
InChIKey: IFQQMOIAYOMMPI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human hERG
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 427.81, ALogP 3.82, HBA 7, HBD 0, PSA 65.3, QED 0.63
Compound (SMILES): CCOc1ccc(-n2nc3c(N4CC(OC)C4)nnc(C)c3c2C)c(F)c1
InChIKey: XCEJVZUIMKOKDS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human hERG
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 371.42, ALogP 2.81, HBA 7, HBD 0, PSA 65.3, QED 0.69
Compound (SMILES): O=C1NCCc2[nH]c3c(c21)CCc1cnc(-c2ccccc2F)cc1-3
InChIKey: BKXIFWPZQGIBQU-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2 using biotinyl-AYSRALSRQLSSGVSEIRCOOH as substrate after 45 mins by FRET analysis
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 333.37, ALogP 3.27, HBA 2, HBD 2, PSA 57.78, QED 0.72
Compound (SMILES): COCCOc1cncc(-c2cc3c(cn2)CCc2c-3[nH]c3c2C(=O)NCC3)c1
InChIKey: LVZFXQCXIOECDX-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2 using biotinyl-AYSRALSRQLSSGVSEIRCOOH as substrate after 45 mins by FRET analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 390.44, ALogP 2.55, HBA 5, HBD 2, PSA 89.13, QED 0.65
Compound (SMILES): COCCOc1cncc(-c2cc3c(cn2)CCCc2c-3[nH]c3c2C(=O)NCC3)c1
InChIKey: GYMYUYFFWPXNDR-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2 using biotinyl-AYSRALSRQLSSGVSEIRCOOH as substrate after 45 mins by FRET analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 404.47, ALogP 2.94, HBA 5, HBD 2, PSA 89.13, QED 0.64
Compound (SMILES): Cl.NC1=NC2(CCCCC2)N(OCCCOc2ccc([N+](=O)[O-])cc2)C(N)=N1
InChIKey: WJMOAISYQOPGIF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR using dihydrofolic acid substrate by UV-visible spectrophotometry
Measurement: IC50 = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 376.42, ALogP 1.9, HBA 9, HBD 2, PSA 141.6, QED 0.42
Compound (SMILES): Cc1ccc(OCCCON2C(N)=NC(N)=NC23CCCCC3)cc1.Cl
InChIKey: NPWBPBORHLNBII-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR using dihydrofolic acid substrate by UV-visible spectrophotometry
Measurement: IC50 = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 345.45, ALogP 2.3, HBA 7, HBD 2, PSA 98.46, QED 0.77
Compound (SMILES): CC(C)(C)c1ccc(OCCCON2C(N)=NC(N)=NC23CCCCC3)cc1.Cl
InChIKey: OSUYXHWDRBYLBQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR using dihydrofolic acid substrate by UV-visible spectrophotometry
Measurement: IC50 = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 387.53, ALogP 3.29, HBA 7, HBD 2, PSA 98.46, QED 0.73
Compound (SMILES): COc1ccc(OCCCON2C(N)=NC(N)=NC23CCCCC3)cc1.Cl
InChIKey: KWJPLFIGTUGSCY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR using dihydrofolic acid substrate by UV-visible spectrophotometry
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 361.45, ALogP 2, HBA 8, HBD 2, PSA 107.69, QED 0.72
Compound (SMILES): Cl.N#Cc1ccc(OCCCON2C(N)=NC(N)=NC23CCCCC3)cc1
InChIKey: FBBPYNSXQFIENS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR using dihydrofolic acid substrate by UV-visible spectrophotometry
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 356.43, ALogP 1.86, HBA 8, HBD 2, PSA 122.25, QED 0.75
Compound (SMILES): CC(=O)c1ccc(OCCCON2C(N)=NC(N)=NC23CCCCC3)cc1.Cl
InChIKey: AKOOQWHNSFFQFH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR using dihydrofolic acid substrate by UV-visible spectrophotometry
Measurement: IC50 = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 373.46, ALogP 2.2, HBA 8, HBD 2, PSA 115.53, QED 0.56
Compound (SMILES): Cl.NC1=NC2(CCCCC2)N(OCCCOc2ccc(S(N)(=O)=O)cc2)C(N)=N1
InChIKey: UPSXDCIPYCLPOU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR using dihydrofolic acid substrate by UV-visible spectrophotometry
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 410.5, ALogP 0.64, HBA 9, HBD 3, PSA 158.62, QED 0.56
Compound (SMILES): COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)cc1CO
InChIKey: KVLFRAWTRWDEDF-IRXDYDNUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 30400 nM (pChEMBL 4.519999980926514)
Descriptors: MW 465.55, ALogP 2.64, HBA 9, HBD 1, PSA 93.07, QED 0.61
Compound (SMILES): CCOc1ccc(-n2nc3c(N(C)C)nnc(C)c3c2C)cc1
InChIKey: MFCDBQIDJOCFDS-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Binding affinity at voltage-gated calcium channel subunit alpha2delta1
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 311.39, ALogP 2.9, HBA 6, HBD 0, PSA 56.07, QED 0.74
Compound (SMILES): CCOc1ccc(-n2nc3c(N4CCCC4)nnc(C)c3c2C)cc1
InChIKey: UNDRZULXNGGEMB-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Binding affinity at voltage-gated calcium channel subunit alpha2delta1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 337.43, ALogP 3.43, HBA 6, HBD 0, PSA 56.07, QED 0.73
Compound (SMILES): CCOc1ccc(-n2nc3c(N4CCC4)nnc(C)c3c2C)cc1
InChIKey: SZALVIJBUOXUFB-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Binding affinity at voltage-gated calcium channel subunit alpha2delta1
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 323.4, ALogP 3.04, HBA 6, HBD 0, PSA 56.07, QED 0.74
Compound (SMILES): CCOc1ccc(-n2nc3c(NC)nnc(C)c3c2C)cc1
InChIKey: PSRVKIMUQGXDRE-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Binding affinity at voltage-gated calcium channel subunit alpha2delta1
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 297.36, ALogP 2.87, HBA 6, HBD 1, PSA 64.86, QED 0.8
Compound (SMILES): CCOc1ccc(-n2nc3c(N4CCCCC4)nnc(C)c3c2C)cc1
InChIKey: NGOQEXBJTLDTGJ-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Binding affinity at voltage-gated calcium channel subunit alpha2delta1
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 351.45, ALogP 3.82, HBA 6, HBD 0, PSA 56.07, QED 0.72
Compound (SMILES): CCOc1ccc(-n2nc3c(N4CCCCCC4)nnc(C)c3c2C)cc1
InChIKey: XEPFWAFMPMLXAM-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Binding affinity at voltage-gated calcium channel subunit alpha2delta1
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 365.48, ALogP 4.21, HBA 6, HBD 0, PSA 56.07, QED 0.69
Compound (SMILES): CCOc1ccc(-n2nc3c(N4CCNCC4)nnc(C)c3c2C)cc1
InChIKey: JKAOGJXEFQNYHE-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Binding affinity at voltage-gated calcium channel subunit alpha2delta1
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 352.44, ALogP 2.24, HBA 7, HBD 1, PSA 68.1, QED 0.78
Compound (SMILES): CCOc1ccc(-n2nc3c(N4CCN(C)CC4)nnc(C)c3c2C)cc1
InChIKey: JCYSWCIWXSTHOB-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Binding affinity at voltage-gated calcium channel subunit alpha2delta1
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 366.47, ALogP 2.58, HBA 7, HBD 0, PSA 59.31, QED 0.71
Compound (SMILES): CCOc1ccc(-n2nc3c(N4CCCNCC4)nnc(C)c3c2C)cc1
InChIKey: GEHGVVUONLLQIR-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Binding affinity at voltage-gated calcium channel subunit alpha2delta1
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 366.47, ALogP 2.63, HBA 7, HBD 1, PSA 68.1, QED 0.77
Compound (SMILES): Cc1cc2c(cc1Cl)C1(CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC1)C[C@@H]2C(C)(C)C(=O)N1CCC(F)(F)C1
InChIKey: HJMJJISVTSQZLJ-GKRYNVPLSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NDP-R-MSH from human MC4R expressed in CHO cells after 1.5 hrs by scintillation counting
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 676.24, ALogP 7.68, HBA 3, HBD 0, PSA 43.86, QED 0.31
Compound (SMILES): Cc1cc2c(cc1Cl)C1(CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC1)C[C@@H]2C(C)(C)C(=O)N1CC[C@@H](O)C1
InChIKey: WJOOVZMVFYNXBU-LRJWDFOKSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NDP-R-MSH from human MC4R expressed in CHO cells after 1.5 hrs by scintillation counting
Measurement: IC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 656.26, ALogP 6.41, HBA 4, HBD 1, PSA 64.09, QED 0.41
Compound (SMILES): Cc1cc2c(cc1Cl)C1(CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC1)C[C@@H]2C(C)(C)C(=O)N1CC[C@H](O)C1
InChIKey: WJOOVZMVFYNXBU-BVDUFFPGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NDP-R-MSH from human MC4R expressed in CHO cells after 1.5 hrs by scintillation counting
Measurement: IC50 = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 656.26, ALogP 6.41, HBA 4, HBD 1, PSA 64.09, QED 0.41
Compound (SMILES): CO[C@@H]1CCN(C(=O)C(C)(C)[C@H]2CC3(CCN(C(=O)[C@@H]4CN(C(C)(C)C)C[C@H]4c4ccc(F)cc4F)CC3)c3cc(Cl)c(C)cc32)C1
InChIKey: LVSUWBVBTMLPPY-KZMPOHPLSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NDP-R-MSH from human MC4R expressed in CHO cells after 1.5 hrs by scintillation counting
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 670.28, ALogP 7.06, HBA 4, HBD 0, PSA 53.09, QED 0.34
Compound (SMILES): CO[C@H]1CCN(C(=O)C(C)(C)[C@H]2CC3(CCN(C(=O)[C@@H]4CN(C(C)(C)C)C[C@H]4c4ccc(F)cc4F)CC3)c3cc(Cl)c(C)cc32)C1
InChIKey: LVSUWBVBTMLPPY-MIFNPMPNSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NDP-R-MSH from human MC4R expressed in CHO cells after 1.5 hrs by scintillation counting
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 670.28, ALogP 7.06, HBA 4, HBD 0, PSA 53.09, QED 0.34
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(OCc3cc[nH]n3)ccc2Cl)c1
InChIKey: HEMHMLQSWDWXBP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181C mutant by SPA assay
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 360.2, ALogP 4.96, HBA 4, HBD 1, PSA 70.93, QED 0.7
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(OCc3cc(-c4ccccc4)[nH]n3)ccc2Cl)c1
InChIKey: PJDCZSKXLVBCNA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181C mutant by SPA assay
Measurement: Ki = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 436.3, ALogP 6.63, HBA 4, HBD 1, PSA 70.93, QED 0.37
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(OCc3n[nH]cc3-c3ccccc3)ccc2Cl)c1
InChIKey: LTGPKQVLSBXCMZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181C mutant by SPA assay
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 436.3, ALogP 6.63, HBA 4, HBD 1, PSA 70.93, QED 0.37
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(OCc3cc(-c4ccccc4)on3)ccc2Cl)c1
InChIKey: XIWJYQJWSFRHJL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181C mutant by SPA assay
Measurement: Ki = 20.4 nM (pChEMBL 7.690000057220459)
Descriptors: MW 437.28, ALogP 6.89, HBA 5, HBD 0, PSA 68.28, QED 0.33
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(OCc3cc(-c4ccccc4)no3)ccc2Cl)c1
InChIKey: AAIRSTHTASQCBC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181C mutant by SPA assay
Measurement: Ki = 763 nM (pChEMBL 6.119999885559082)
Descriptors: MW 437.28, ALogP 6.89, HBA 5, HBD 0, PSA 68.28, QED 0.33
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(OCc3cc(-c4cccs4)[nH]n3)ccc2Cl)c1
InChIKey: QSAWJDNKFPMGBM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181C mutant by SPA assay
Measurement: Ki = 49.5 nM (pChEMBL 7.300000190734863)
Descriptors: MW 442.33, ALogP 6.69, HBA 5, HBD 1, PSA 70.93, QED 0.36
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(OCc3cc(-c4ccco4)[nH]n3)ccc2Cl)c1
InChIKey: OCABMICVVJLNTB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181C mutant by SPA assay
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 426.26, ALogP 6.22, HBA 5, HBD 1, PSA 84.07, QED 0.4
Compound (SMILES): Cn1cc(-c2cc(COc3ccc(Cl)c(Oc4cc(Cl)cc(C#N)c4)c3)n[nH]2)cn1
InChIKey: RTMMFLXVQPUVNI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant by SPA assay
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 440.29, ALogP 5.36, HBA 6, HBD 1, PSA 88.75, QED 0.44
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(OCc3cc(-c4ccccn4)[nH]n3)ccc2Cl)c1
InChIKey: FJLACAPWUVBMDA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181C mutant by SPA assay
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 437.29, ALogP 6.02, HBA 5, HBD 1, PSA 83.82, QED 0.4
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(OCc3cc(-c4cccnc4)[nH]n3)ccc2Cl)c1
InChIKey: AVNBRYDGABAMIV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181C mutant by SPA assay
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 437.29, ALogP 6.02, HBA 5, HBD 1, PSA 83.82, QED 0.4
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(OCc3cc(-c4ccncc4)[nH]n3)ccc2Cl)c1
InChIKey: PMVRLVXVFQPYOQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181C mutant by SPA assay
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 437.29, ALogP 6.02, HBA 5, HBD 1, PSA 83.82, QED 0.4
Compound (SMILES): O=C(NO)c1cnc(N2C[C@@H]3[C@H](C2)[C@H]3NCc2ccc3ccccc3c2)nc1
InChIKey: RUVXTVKADDBLBK-BWTSREIZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 375.43, ALogP 1.97, HBA 6, HBD 3, PSA 90.38, QED 0.47
Compound (SMILES): O=C(NO)c1cnc(N2C[C@@H]3[C@H](C2)[C@H]3NCc2ccc(Cl)cc2)nc1
InChIKey: AQIOMPMNFDEIJO-FICVDOATSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using fluor de Lys as substrate by fluorometric analysis
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 359.82, ALogP 1.47, HBA 6, HBD 3, PSA 90.38, QED 0.55
Compound (SMILES): O=C(NO)c1cnc(N2C[C@@H]3[C@H](C2)[C@H]3NCc2ccc3cc(F)ccc3n2)nc1
InChIKey: QRGHOAATPOLDPF-VQFNDLOPSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using fluor de Lys as substrate by fluorometric analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 394.41, ALogP 1.51, HBA 7, HBD 3, PSA 103.27, QED 0.45
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(OCc3cc(-c4cc[n+]([O-])cc4)[nH]n3)ccc2Cl)c1
InChIKey: CZHJQAJYLJCDOF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181C mutant by SPA assay
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 453.29, ALogP 5.26, HBA 5, HBD 1, PSA 97.87, QED 0.32
Compound (SMILES): N#Cc1ccc(-c2cc(COc3ccc(Cl)c(Oc4cc(Cl)cc(C#N)c4)c3)n[nH]2)cc1
InChIKey: SXELKXZIKMONBL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant by SPA assay
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 461.31, ALogP 6.5, HBA 5, HBD 1, PSA 94.72, QED 0.35
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(OCc3n[nH]c(-c4ccccn4)c3Cl)ccc2Cl)c1
InChIKey: AASLKIYYTISYOA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant by SPA assay
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 471.73, ALogP 6.67, HBA 5, HBD 1, PSA 83.82, QED 0.34
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(OCc3n[nH]c(-c4ccncc4)c3Cl)ccc2Cl)c1
InChIKey: RURQSSZVFHRLEE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant by SPA assay
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 471.73, ALogP 6.67, HBA 5, HBD 1, PSA 83.82, QED 0.34
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(OCc3n[nH]c(-c4ccc(-c5nnn[nH]5)cc4)c3Cl)ccc2Cl)c1
InChIKey: JWDAEHXXNUMMKQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant by SPA assay
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 538.78, ALogP 6.46, HBA 7, HBD 2, PSA 125.39, QED 0.24
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(OCc3cn(-c4ccccc4)nn3)ccc2Cl)c1
InChIKey: HUYPYIHTRIQMSS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant by SPA assay
Measurement: Ki = 946 nM (pChEMBL 6.019999980926514)
Descriptors: MW 437.29, ALogP 5.82, HBA 6, HBD 0, PSA 72.96, QED 0.38
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(OCc3nc(-c4ccccc4)no3)ccc2Cl)c1
InChIKey: XEHZKPPJHGBGNP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant by SPA assay
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 438.27, ALogP 6.29, HBA 6, HBD 0, PSA 81.17, QED 0.35
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(OCc3nc(-c4ccccn4)no3)ccc2Cl)c1
InChIKey: JEUJSDKSNPDSPD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant by SPA assay
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 439.26, ALogP 5.68, HBA 7, HBD 0, PSA 94.06, QED 0.38