lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): [O-][n+]1nc2c(-c3ccsc3)cnn2c2cc(Cl)ccc21
InChIKey: IQTXCNFLPRCWSR-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Displacement of [3H]Ro-151788 from rat GABA-A receptor alpha-3-beta-2-gamma-2 subunits expressed in HEK293 cells
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 302.75, ALogP 2.9, HBA 5, HBD 0, PSA 57.13, QED 0.4
Compound (SMILES): Nc1nc(CC(=O)O)cs1
InChIKey: DYCLHZPOADTVKK-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Agonist activity at recombinant human GABA-A alpha5beta2gamma2S receptor transiently expressed in human tsA201 cells incubated for 30 mins and measured up to 90 secs by FMP dye based FLIPR membrane potential blue assay
Measurement: EC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 158.18, ALogP 0.35, HBA 4, HBD 2, PSA 76.21, QED 0.65
Compound (SMILES): Nc1nc(CC(=O)O)cs1
InChIKey: DYCLHZPOADTVKK-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Agonist activity at recombinant human GABA-A alpha5beta2gamma2S receptor transiently expressed in human tsA201 cells incubated for 30 mins and measured up to 90 secs by FMP dye based FLIPR membrane potential blue assay
Measurement: EC50 = 24547.09 nM (pChEMBL 4.610000133514404)
Descriptors: MW 158.18, ALogP 0.35, HBA 4, HBD 2, PSA 76.21, QED 0.65
Compound (SMILES): CCOc1c(Cl)cc(Cl)cc1CNCCCNc1nc2ccccc2[nH]1
InChIKey: BFODLLPMOXMTAH-UHFFFAOYSA-N
Target: Methionine--tRNA ligase (SINGLE PROTEIN), Staphylococcus aureus subsp. aureus MW2
UniProt: Q8NY00
Assay: Inhibitory concentration against Staphylococcus aureus methionyl tRNA synthetase
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 393.32, ALogP 4.86, HBA 4, HBD 3, PSA 61.97, QED 0.45
Compound (SMILES): CCCC(NC(=O)[C@@H]1C2CCCC2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCCc1nnn[nH]1)C(C)C)C(C)C)C(=O)C(=O)N[C@@H](C)c1ccccc1
InChIKey: WRKKDKVSSULHSU-VMJLQIJZSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory potency against HCV NS3 protease
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 735.93, ALogP 2.55, HBA 9, HBD 5, PSA 208.24, QED 0.11
Compound (SMILES): CCCC(NC(=O)[C@@H]1C2CCCC2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCCc1nnn[nH]1)C(C)C)C(C)C)C(=O)C(=O)N[C@@H](C)c1ccncc1
InChIKey: BKDGCMAGCCQTOD-XXHRZFBVSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory potency against HCV NS3 protease
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 736.92, ALogP 1.95, HBA 10, HBD 5, PSA 221.13, QED 0.1
Compound (SMILES): CCCC(NC(=O)[C@@H]1C2CCCC2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCCc1nnn[nH]1)C(C)C)C(C)C)C(=O)C(=O)Nc1ccccc1
InChIKey: OZSHFWFPILSRFH-KKHDBYNSSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory potency against HCV NS3 protease
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 707.88, ALogP 2.31, HBA 9, HBD 5, PSA 208.24, QED 0.11
Compound (SMILES): CCCC(NC(=O)[C@@H]1C2CCCC2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)Cc1nn[nH]n1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
InChIKey: WTPASGXFZGYHCW-BZYZTYLLSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory potency against HCV NS3 protease
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 683.85, ALogP 1.1, HBA 9, HBD 5, PSA 208.24, QED 0.18
Compound (SMILES): COc1cccc(COc2cc(/C=C3\SC(=S)N(CC(=O)O)C3=O)ccc2OCc2ccccc2)c1
InChIKey: OFFVDSOJLJVRSA-OYKKKHCWSA-N
Target: Dolichyl-phosphate-mannose--protein mannosyltransferase 1 (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: O74189
Assay: In vitro inhibition of Candida albicans protein mannosyl transferase 1
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 521.62, ALogP 5.14, HBA 7, HBD 1, PSA 85.3, QED 0.29
Compound (SMILES): C[C@H](COc1ccc(/C=C2\SC(=S)N(CC(=O)O)C2=O)cc1OCc1ccccc1)c1ccccc1
InChIKey: MFCHSBDIWCBMFE-MGKUZBKYSA-N
Target: Dolichyl-phosphate-mannose--protein mannosyltransferase 1 (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: O74189
Assay: In vitro inhibition of Candida albicans protein mannosyl transferase 1
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 519.64, ALogP 5.73, HBA 6, HBD 1, PSA 76.07, QED 0.27
Compound (SMILES): CCOc1c(Br)cc(Cl)cc1CNCCCNc1nc(O)c2ccccc2n1
InChIKey: JJETYIDZMMBZNR-UHFFFAOYSA-N
Target: Methionine--tRNA ligase (SINGLE PROTEIN), Staphylococcus aureus subsp. aureus MW2
UniProt: Q8NY00
Assay: Inhibitory concentration against Staphylococcus aureus methionyl tRNA synthetase
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 465.78, ALogP 4.74, HBA 6, HBD 3, PSA 79.3, QED 0.4
Compound (SMILES): Oc1cc(SCCCNCc2ccc(Cl)c(Cl)c2)nc2ccccc12
InChIKey: NMHWFPNATVSHPC-UHFFFAOYSA-N
Target: Methionine--tRNA ligase (SINGLE PROTEIN), Staphylococcus aureus subsp. aureus MW2
UniProt: Q8NY00
Assay: Inhibitory concentration against Staphylococcus aureus methionyl tRNA synthetase
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 393.34, ALogP 5.52, HBA 4, HBD 2, PSA 45.15, QED 0.41
Compound (SMILES): CS(=O)(=O)c1ccc(COc2cc(/C=C3\SC(=S)N(CC(=O)O)C3=O)ccc2OCc2ccccc2)cc1
InChIKey: HNTNFSGQGSEFGM-OYKKKHCWSA-N
Target: Dolichyl-phosphate-mannose--protein mannosyltransferase 1 (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: O74189
Assay: In vitro inhibition of Candida albicans protein mannosyl transferase 1
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 569.68, ALogP 4.53, HBA 8, HBD 1, PSA 110.21, QED 0.28
Compound (SMILES): CC(C)CCN([C@H](CO)CCCCNC(=O)N(Cc1ccccc1)Cc1ccccc1)S(=O)(=O)c1ccc(N)cc1
InChIKey: AYQCDKQNMGJQDP-PMERELPUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant for HIV aspartyl protease
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 580.8, ALogP 5.25, HBA 5, HBD 3, PSA 115.97, QED 0.16
Compound (SMILES): CC(C)CCN([C@H](CO)CCCCNC(=O)N(Cc1ccccc1)Cc1cccc2c1OCO2)S(=O)(=O)c1ccc(N)cc1
InChIKey: NKZUVGNXYGUTGS-LJAQVGFWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant for HIV aspartyl protease
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 624.8, ALogP 4.98, HBA 7, HBD 3, PSA 134.43, QED 0.15
Compound (SMILES): CC(C)CCN([C@H](CO)CCCCNC(=O)N(Cc1ccccc1)Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(N)cc1
InChIKey: HCFIPXMDHMTYDP-LJAQVGFWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant for HIV aspartyl protease
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 624.8, ALogP 4.98, HBA 7, HBD 3, PSA 134.43, QED 0.15
Compound (SMILES): CC(C)CCN([C@H](CO)CCCCNC(=O)N(Cc1ccc2c(c1)OCO2)Cc1cccs1)S(=O)(=O)c1ccc(N)cc1
InChIKey: PMHSZNVAWHOHMK-SANMLTNESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant for HIV aspartyl protease
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 630.83, ALogP 5.04, HBA 8, HBD 3, PSA 134.43, QED 0.15
Compound (SMILES): CCOc1c(Br)cc(Cl)cc1CNCCCNc1nc(O)c2sccc2n1
InChIKey: TXHSRIQDAQRMPD-UHFFFAOYSA-N
Target: Methionine--tRNA ligase (SINGLE PROTEIN), Staphylococcus aureus subsp. aureus MW2
UniProt: Q8NY00
Assay: Inhibitory concentration against Staphylococcus aureus methionyl tRNA synthetase
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 471.81, ALogP 4.8, HBA 7, HBD 3, PSA 79.3, QED 0.39
Compound (SMILES): Brc1cc(Br)c2c(c1)C(NCCCNc1nc3ccccc3[nH]1)CCN2
InChIKey: AMXNANPJXQHROJ-UHFFFAOYSA-N
Target: Methionine--tRNA ligase (SINGLE PROTEIN), Staphylococcus aureus subsp. aureus MW2
UniProt: Q8NY00
Assay: Inhibitory concentration against Staphylococcus aureus methionyl tRNA synthetase
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 479.22, ALogP 5.04, HBA 4, HBD 4, PSA 64.77, QED 0.37
Compound (SMILES): Brc1cc(Br)c2c(c1)C(NCCCNc1nc3ncccc3[nH]1)CCN2
InChIKey: IGZZASHRDRBDOT-UHFFFAOYSA-N
Target: Methionine--tRNA ligase (SINGLE PROTEIN), Staphylococcus aureus subsp. aureus MW2
UniProt: Q8NY00
Assay: Inhibitory concentration against Staphylococcus aureus methionyl tRNA synthetase
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 480.21, ALogP 4.43, HBA 5, HBD 4, PSA 77.66, QED 0.39
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2ccc(OCc3ccccc3)c(OCc3cccc(Cl)c3)c2)SC1=S
InChIKey: OERIYZBIQSWNCR-QRVIBDJDSA-N
Target: Dolichyl-phosphate-mannose--protein mannosyltransferase 1 (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: O74189
Assay: In vitro inhibition of Candida albicans protein mannosyl transferase 1
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 526.04, ALogP 5.78, HBA 6, HBD 1, PSA 76.07, QED 0.28
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)NCCc2ccccc2)C(=O)O)cc1
InChIKey: SJDCULKXPKZGGR-DEOSSOPVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant for HIV aspartyl protease
Measurement: Ki = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 503.67, ALogP 3.81, HBA 4, HBD 3, PSA 115.81, QED 0.34
Compound (SMILES): CC(C)CCN([C@H](CO)CCCCNC(=O)N(Cc1ccc([N+](=O)[O-])cc1)Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(N)cc1
InChIKey: FKDHOENKKMWEMD-LJAQVGFWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant for HIV aspartyl protease
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 669.8, ALogP 4.89, HBA 9, HBD 3, PSA 177.57, QED 0.08
Compound (SMILES): CC(C)CCN([C@H](CO)CCCCNC(=O)N(Cc1ccc(F)cc1)Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(N)cc1
InChIKey: WMJABJAWSXWQQI-LJAQVGFWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant for HIV aspartyl protease
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 642.79, ALogP 5.12, HBA 7, HBD 3, PSA 134.43, QED 0.15
Compound (SMILES): CC(C)CCN([C@H](CO)CCCCNC(=O)N(Cc1ccc(C(F)(F)F)cc1)Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(N)cc1
InChIKey: YIPXLIJTJWEEMN-LJAQVGFWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant for HIV aspartyl protease
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 692.8, ALogP 6, HBA 7, HBD 3, PSA 134.43, QED 0.12
Compound (SMILES): COc1ccc(CN(Cc2ccc3c(c2)OCO3)C(=O)NCCCC[C@@H](CO)N(CCC(C)C)S(=O)(=O)c2ccc(N)cc2)cc1
InChIKey: JOPONHSJMMHOPQ-LJAQVGFWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant for HIV aspartyl protease
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 654.83, ALogP 4.99, HBA 8, HBD 3, PSA 143.66, QED 0.14
Compound (SMILES): CCOc1c(Br)cc(Cl)cc1CNCCCNc1nc2ccccc2[nH]1
InChIKey: OHZOOJAXIPTFRU-UHFFFAOYSA-N
Target: Methionine--tRNA ligase (SINGLE PROTEIN), Staphylococcus aureus subsp. aureus MW2
UniProt: Q8NY00
Assay: Inhibitory concentration against Staphylococcus aureus methionyl tRNA synthetase
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 437.77, ALogP 4.97, HBA 4, HBD 3, PSA 61.97, QED 0.41
Compound (SMILES): C[C@@H](COc1ccc(/C=C2\SC(=S)N(CC(=O)O)C2=O)cc1O[C@H](c1ccccc1)C(F)(F)F)c1ccccc1
InChIKey: LHYRKNFTTKMDNQ-KJDIWARDSA-N
Target: Dolichyl-phosphate-mannose--protein mannosyltransferase 1 (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: O74189
Assay: In vitro inhibition of Candida albicans protein mannosyl transferase 1
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 587.64, ALogP 6.84, HBA 6, HBD 1, PSA 76.07, QED 0.21
Compound (SMILES): COc1cccc(CN(Cc2ccc3c(c2)OCO3)C(=O)NCCCC[C@@H](CO)N(CCC(C)C)S(=O)(=O)c2ccc(N)cc2)c1
InChIKey: LUFAPAHVZKKIAU-LJAQVGFWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant for HIV aspartyl protease
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 654.83, ALogP 4.99, HBA 8, HBD 3, PSA 143.66, QED 0.14
Compound (SMILES): COc1ccc(CN(Cc2ccc3c(c2)OCO3)C(=O)NCCCC[C@@H](CO)N(CCC(C)C)S(=O)(=O)c2ccc(N)cc2)cc1OC
InChIKey: RDXCKRVQYQGLCC-LJAQVGFWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant for HIV aspartyl protease
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 684.86, ALogP 4.99, HBA 9, HBD 3, PSA 152.89, QED 0.12
Compound (SMILES): CC(C)CCN([C@H](CO)CCCCNC(=O)N(Cc1ccc(F)cc1)Cc1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc(N)cc1
InChIKey: RXFPKKNLUVRZTM-PMERELPUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant for HIV aspartyl protease
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 656.82, ALogP 5.16, HBA 7, HBD 3, PSA 134.43, QED 0.14
Compound (SMILES): COc1cccc(CN(Cc2ccc3c(c2)OCO3)/C(S)=N/CCCC[C@@H](CO)N(CCC(C)C)S(=O)(=O)c2ccc(N)cc2)c1
InChIKey: VRXKJOIIPJFAMB-LJAQVGFWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant for HIV aspartyl protease
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 670.9, ALogP 5.56, HBA 8, HBD 3, PSA 126.92, QED 0.06
Compound (SMILES): CCOc1c(Br)cc(Br)cc1CNCCCNc1nc(O)c2ccccc2n1
InChIKey: BXULCERCCBVXLY-UHFFFAOYSA-N
Target: Methionine--tRNA ligase (SINGLE PROTEIN), Staphylococcus aureus subsp. aureus MW2
UniProt: Q8NY00
Assay: Inhibitory concentration against Staphylococcus aureus methionyl tRNA synthetase
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 510.23, ALogP 4.85, HBA 6, HBD 3, PSA 79.3, QED 0.36
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CCC2[C@@H](O)CCC[C@@]21C
InChIKey: KJWMQESDDWGHHO-RLULGDDQSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibitory concentration against dual-specificity phosphatase Cell division cycle (Cdc) 25A
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 266.47, ALogP 5.03, HBA 1, HBD 1, PSA 20.23, QED 0.74
Compound (SMILES): O=c1cc(NCCCNCc2cc(Cl)cc(Cl)c2Cl)oc2ccccc12
InChIKey: BNFFHPAYYAYUHK-UHFFFAOYSA-N
Target: Methionine--tRNA ligase (SINGLE PROTEIN), Staphylococcus aureus subsp. aureus MW2
UniProt: Q8NY00
Assay: Inhibitory concentration against Staphylococcus aureus methionyl tRNA synthetase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 411.72, ALogP 5.35, HBA 4, HBD 2, PSA 54.27, QED 0.41
Compound (SMILES): Oc1cc(NCCCNCc2cc(Cl)cc(Cl)c2Cl)cc2ccccc12
InChIKey: OKBKGZCGXVKGJQ-UHFFFAOYSA-N
Target: Methionine--tRNA ligase (SINGLE PROTEIN), Staphylococcus aureus subsp. aureus MW2
UniProt: Q8NY00
Assay: Inhibitory concentration against Staphylococcus aureus methionyl tRNA synthetase
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 409.74, ALogP 6.1, HBA 3, HBD 3, PSA 44.29, QED 0.33
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@H](CCP(=O)(O)O)Cc1ccc(OCc2ccccn2)cc1
InChIKey: DEJKWCWVWGRHDH-GDLZYMKVSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Inhibitory concentration against Lysophosphatidic acid 1 (LPA1) receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 574.74, ALogP 7.74, HBA 4, HBD 3, PSA 108.75, QED 0.09
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCP(=O)(O)O)Cc1ccc(OCc2ncc(C)c(OC)c2C)cc1
InChIKey: WDOSFOOESMCPNR-DEAWDCQTSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Inhibitory concentration against Lysophosphatidic acid 1 (LPA1) receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 658.86, ALogP 8.92, HBA 5, HBD 3, PSA 117.98, QED 0.06
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](CCP(=O)(O)O)Cc1ccc(OCc2ncc(C)c(OC)c2C)cc1
InChIKey: WDOSFOOESMCPNR-XJFUVJCPSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Inhibitory concentration against Lysophosphatidic acid 1 (LPA1) receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 658.86, ALogP 8.92, HBA 5, HBD 3, PSA 117.98, QED 0.06
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)NCc2ccccn2)C(=O)O)cc1
InChIKey: IDBRWBJIGUZMNE-QFIPXVFZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant for HIV aspartyl protease
Measurement: Ki > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 490.63, ALogP 3.16, HBA 5, HBD 3, PSA 128.7, QED 0.37
Compound (SMILES): COc1ccc(CN(Cc2ccc3c(c2)OCO3)/C(S)=N/CCCC[C@@H](CO)N(CCC(C)C)S(=O)(=O)c2ccc(N)cc2)cc1
InChIKey: SPDFGCYXBCIFOC-LJAQVGFWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant for HIV aspartyl protease
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 670.9, ALogP 5.56, HBA 8, HBD 3, PSA 126.92, QED 0.06
Compound (SMILES): COc1ccc(CN(Cc2ccc3c(c2)OCO3)/C(S)=N/CCCC[C@@H](CO)N(CCC(C)C)S(=O)(=O)c2ccc(N)cc2)cc1OC
InChIKey: UIJTVLDYMXSMIP-LJAQVGFWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant for HIV aspartyl protease
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 700.92, ALogP 5.57, HBA 9, HBD 3, PSA 136.15, QED 0.05
Compound (SMILES): CC(C)CCN([C@H](CO)CCCC/N=C(\S)N(Cc1ccc(F)cc1)Cc1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc(N)cc1
InChIKey: BFUBIKTUZNMXLM-PMERELPUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant for HIV aspartyl protease
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 672.89, ALogP 5.74, HBA 7, HBD 3, PSA 117.69, QED 0.06
Compound (SMILES): CCOc1c(Br)cc(Br)cc1CNCCCNc1nc(O)c2sccc2n1
InChIKey: SUTJRLOJLSCDQS-UHFFFAOYSA-N
Target: Methionine--tRNA ligase (SINGLE PROTEIN), Staphylococcus aureus subsp. aureus MW2
UniProt: Q8NY00
Assay: Inhibitory concentration against Staphylococcus aureus methionyl tRNA synthetase
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 516.26, ALogP 4.91, HBA 7, HBD 3, PSA 79.3, QED 0.35
Compound (SMILES): CCc1cc(I)c2c(c1)C(NCCCNc1nc(O)c3ccccc3n1)CCN2
InChIKey: SFIPHHPETJSJIE-UHFFFAOYSA-N
Target: Methionine--tRNA ligase (SINGLE PROTEIN), Staphylococcus aureus subsp. aureus MW2
UniProt: Q8NY00
Assay: Inhibitory concentration against Staphylococcus aureus methionyl tRNA synthetase
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 503.39, ALogP 4.45, HBA 6, HBD 4, PSA 82.1, QED 0.28
Compound (SMILES): CCOc1c(Br)cc(Br)cc1CNCCCNc1nc2ccccc2[nH]1
InChIKey: MOLAOAJXMAKTPM-UHFFFAOYSA-N
Target: Methionine--tRNA ligase (SINGLE PROTEIN), Staphylococcus aureus subsp. aureus MW2
UniProt: Q8NY00
Assay: Inhibitory concentration against Staphylococcus aureus methionyl tRNA synthetase
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 482.22, ALogP 5.08, HBA 4, HBD 3, PSA 61.97, QED 0.37
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CCC2[C@@](C)(CO)CCC[C@@]21C
InChIKey: ATXOJGDLDDNANZ-QMVNZYARSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibitory concentration against dual-specificity phosphatase Cell division cycle (Cdc) 25A
Measurement: IC50 = 22700 nM (pChEMBL 4.639999866485596)
Descriptors: MW 294.52, ALogP 5.66, HBA 1, HBD 1, PSA 20.23, QED 0.67
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CCC2[C@](C)(CO)CCC[C@@]21C
InChIKey: ATXOJGDLDDNANZ-GECPZMRISA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibitory concentration against dual-specificity phosphatase Cell division cycle (Cdc) 25A
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 294.52, ALogP 5.66, HBA 1, HBD 1, PSA 20.23, QED 0.67
Compound (SMILES): Clc1cc(Cl)c(Cl)c(CNCCCNc2ccc3ccccc3n2)c1
InChIKey: FZVXEZSGLHYWKF-UHFFFAOYSA-N
Target: Methionine--tRNA ligase (SINGLE PROTEIN), Staphylococcus aureus subsp. aureus MW2
UniProt: Q8NY00
Assay: Inhibitory concentration against Staphylococcus aureus methionyl tRNA synthetase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 394.73, ALogP 5.79, HBA 3, HBD 2, PSA 36.95, QED 0.39
Compound (SMILES): CC(C)CN([C@H](CO)CCCCNC(=O)N(Cc1ccccc1)Cc1ccncc1)S(=O)(=O)c1ccc(N)cc1
InChIKey: MPLBXHZCQCEEFQ-NDEPHWFRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant for HIV aspartyl protease
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 567.76, ALogP 4.25, HBA 6, HBD 3, PSA 128.86, QED 0.19
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)CC(O)P(=O)(O)O
InChIKey: IDMZMUPFKUHHDG-IGTSUVQFSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Inhibitory concentration against Lysophosphatidic acid 1 (LPA1) receptor
Measurement: IC50 = 4230 nM (pChEMBL 5.369999885559082)
Descriptors: MW 615.79, ALogP 8.22, HBA 4, HBD 4, PSA 116.09, QED 0.05
Compound (SMILES): CCc1cc(I)c2c(c1)C(NCCCNc1nc(O)c3sccc3n1)CCN2
InChIKey: VYUAKIIZKWCRSV-UHFFFAOYSA-N
Target: Methionine--tRNA ligase (SINGLE PROTEIN), Staphylococcus aureus subsp. aureus MW2
UniProt: Q8NY00
Assay: Inhibitory concentration against Staphylococcus aureus methionyl tRNA synthetase
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 509.42, ALogP 4.51, HBA 7, HBD 4, PSA 82.1, QED 0.28
Compound (SMILES): Oc1cc(-c2ccccc2)nc(NCCCNCc2cc(Br)cc(Br)c2)n1
InChIKey: YOLGAFHQHDEUDF-UHFFFAOYSA-N
Target: Methionine--tRNA ligase (SINGLE PROTEIN), Staphylococcus aureus subsp. aureus MW2
UniProt: Q8NY00
Assay: Inhibitory concentration against Staphylococcus aureus methionyl tRNA synthetase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 492.22, ALogP 4.97, HBA 5, HBD 3, PSA 70.07, QED 0.39
Compound (SMILES): Brc1cc(Br)cc(CNCCCNc2nc3ccccc3[nH]2)c1
InChIKey: ZTVZIIKZPSBWFX-UHFFFAOYSA-N
Target: Methionine--tRNA ligase (SINGLE PROTEIN), Staphylococcus aureus subsp. aureus MW2
UniProt: Q8NY00
Assay: Inhibitory concentration against Staphylococcus aureus methionyl tRNA synthetase
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 438.17, ALogP 4.68, HBA 3, HBD 3, PSA 52.74, QED 0.47
Compound (SMILES): CCOc1c(Br)cc(OC)cc1CNCCCNc1nc(O)c2ccccc2n1
InChIKey: FUNQRVMYVMGRRD-UHFFFAOYSA-N
Target: Methionine--tRNA ligase (SINGLE PROTEIN), Staphylococcus aureus subsp. aureus MW2
UniProt: Q8NY00
Assay: Inhibitory concentration against Staphylococcus aureus methionyl tRNA synthetase
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 461.36, ALogP 4.1, HBA 7, HBD 3, PSA 88.53, QED 0.39
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CCC2[C@@](C)(CCO)CCC[C@@]21C
InChIKey: KUTIBSYGWMIVIN-GRDTVODISA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibitory concentration against dual-specificity phosphatase Cell division cycle (Cdc) 25A
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 308.55, ALogP 6.05, HBA 1, HBD 1, PSA 20.23, QED 0.61
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CCC2[C@](C)(CCO)CCC[C@@]21C
InChIKey: KUTIBSYGWMIVIN-MEYGQTPLSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibitory concentration against dual-specificity phosphatase Cell division cycle (Cdc) 25A
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 308.55, ALogP 6.05, HBA 1, HBD 1, PSA 20.23, QED 0.61
Compound (SMILES): Oc1cc(NCCCNCc2cc(Br)cc(Br)c2)nc2ccsc12
InChIKey: JKTJITWEYIUMJV-UHFFFAOYSA-N
Target: Methionine--tRNA ligase (SINGLE PROTEIN), Staphylococcus aureus subsp. aureus MW2
UniProt: Q8NY00
Assay: Inhibitory concentration against Staphylococcus aureus methionyl tRNA synthetase
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 471.22, ALogP 5.12, HBA 5, HBD 3, PSA 57.18, QED 0.42
Compound (SMILES): CC(C)CN([C@H](CO)CCCCNC(=O)N(Cc1ccccc1)Cc1cccs1)S(=O)(=O)c1ccc(N)cc1
InChIKey: BELVCNIPCAQSDE-SANMLTNESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant for HIV aspartyl protease
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 572.8, ALogP 4.92, HBA 6, HBD 3, PSA 115.97, QED 0.18
Compound (SMILES): CC(C)CN([C@H](CO)CCCCNC(=O)N(Cc1ccccc1)Cc1cccc2c1OCO2)S(=O)(=O)c1ccc(N)cc1
InChIKey: FTBLXBYPPSJOGB-NDEPHWFRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant for HIV aspartyl protease
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 610.78, ALogP 4.59, HBA 7, HBD 3, PSA 134.43, QED 0.17
Compound (SMILES): CC(C)CN([C@H](CO)CCCCNC(=O)N(Cc1ccccc1)Cc1ccc(F)cc1F)S(=O)(=O)c1ccc(N)cc1
InChIKey: ZKWKOYXTTRVTSM-NDEPHWFRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant for HIV aspartyl protease
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 602.75, ALogP 5.14, HBA 5, HBD 3, PSA 115.97, QED 0.16
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CCC2[C@](C)(CCOP(=O)(O)O)CCC[C@@]21C
InChIKey: JTUAZBDUOANPSM-MEYGQTPLSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibitory concentration against dual-specificity phosphatase Cell division cycle (Cdc) 25A
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 388.53, ALogP 6.17, HBA 2, HBD 2, PSA 66.76, QED 0.46
Compound (SMILES): CCOc1c(Br)cc(OC)cc1CNCCCNc1nc(O)c2sccc2n1
InChIKey: FAELXQBMCNBCBL-UHFFFAOYSA-N
Target: Methionine--tRNA ligase (SINGLE PROTEIN), Staphylococcus aureus subsp. aureus MW2
UniProt: Q8NY00
Assay: Inhibitory concentration against Staphylococcus aureus methionyl tRNA synthetase
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 467.39, ALogP 4.16, HBA 8, HBD 3, PSA 88.53, QED 0.39
Compound (SMILES): Oc1cc(NCCCNCc2cc(Br)cc(Br)c2)nc2sccc12
InChIKey: XEOBFEMHVCIACP-UHFFFAOYSA-N
Target: Methionine--tRNA ligase (SINGLE PROTEIN), Staphylococcus aureus subsp. aureus MW2
UniProt: Q8NY00
Assay: Inhibitory concentration against Staphylococcus aureus methionyl tRNA synthetase
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 471.22, ALogP 5.12, HBA 5, HBD 3, PSA 57.18, QED 0.42
Compound (SMILES): CCc1cc(I)c2c(c1)C(NCCCNc1nc3ccccc3[nH]1)CCN2
InChIKey: PSLRCBFCLKIKOR-UHFFFAOYSA-N
Target: Methionine--tRNA ligase (SINGLE PROTEIN), Staphylococcus aureus subsp. aureus MW2
UniProt: Q8NY00
Assay: Inhibitory concentration against Staphylococcus aureus methionyl tRNA synthetase
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 475.38, ALogP 4.68, HBA 4, HBD 4, PSA 64.77, QED 0.3
Compound (SMILES): Brc1cc(Br)cc(CNCCCNc2nc3ccc[nH]c-3n2)c1
InChIKey: OATZFWWSGWAIMX-UHFFFAOYSA-N
Target: Methionine--tRNA ligase (SINGLE PROTEIN), Staphylococcus aureus subsp. aureus MW2
UniProt: Q8NY00
Assay: Inhibitory concentration against Staphylococcus aureus methionyl tRNA synthetase
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 439.16, ALogP 4.03, HBA 4, HBD 3, PSA 65.63, QED 0.49
Compound (SMILES): N#Cc1c(NCCCNCc2cc(Br)cc(Br)c2)[nH]c2ccccc12
InChIKey: XSCYEHGXAVTZHT-UHFFFAOYSA-N
Target: Methionine--tRNA ligase (SINGLE PROTEIN), Staphylococcus aureus subsp. aureus MW2
UniProt: Q8NY00
Assay: Inhibitory concentration against Staphylococcus aureus methionyl tRNA synthetase
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 462.19, ALogP 5.16, HBA 3, HBD 3, PSA 63.64, QED 0.43
Compound (SMILES): CCOc1c(Br)cc(OC)cc1CNCCCNc1nc2ccccc2[nH]1
InChIKey: IJQKHAWQHJYRRF-UHFFFAOYSA-N
Target: Methionine--tRNA ligase (SINGLE PROTEIN), Staphylococcus aureus subsp. aureus MW2
UniProt: Q8NY00
Assay: Inhibitory concentration against Staphylococcus aureus methionyl tRNA synthetase
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 433.35, ALogP 4.32, HBA 5, HBD 3, PSA 71.2, QED 0.42
Compound (SMILES): CCc1cc(I)c2c(c1)C(NCCCNc1nc3ccc[nH]c-3n1)CCN2
InChIKey: GUACDAXYBKVFIR-UHFFFAOYSA-N
Target: Methionine--tRNA ligase (SINGLE PROTEIN), Staphylococcus aureus subsp. aureus MW2
UniProt: Q8NY00
Assay: Inhibitory concentration against Staphylococcus aureus methionyl tRNA synthetase
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 476.37, ALogP 4.03, HBA 5, HBD 4, PSA 77.66, QED 0.31
Compound (SMILES): CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)SC)C(C)(C)c1ccccc1
InChIKey: ADJNLKDNFTUPQY-PSRNMDMQSA-N
Target: Tubulin beta-1 chain (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B7
Assay: Binding affinity towards tubulin
Measurement: Kd = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 505.73, ALogP 3.69, HBA 5, HBD 3, PSA 98.74, QED 0.37
Compound (SMILES): CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1
InChIKey: CNTMOLDWXSVYKD-PSRNMDMQSA-N
Target: Tubulin beta-1 chain (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B7
Assay: Binding affinity towards tubulin
Measurement: Kd = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 473.66, ALogP 3.6, HBA 4, HBD 3, PSA 98.74, QED 0.45
Compound (SMILES): CCC(C=O)NC(=O)[C@@H]1CC(OC(=O)c2ccc3ccccc3c2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[n+]1ccncc1)C(C)C)C(C)C
InChIKey: LWIBJZNLJHNRET-NLNAHKHUSA-O
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory potency against HCV NS3 protease
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 659.76, ALogP 2.17, HBA 8, HBD 3, PSA 167.75, QED 0.15
Compound (SMILES): CCC(C=O)NC(=O)[C@@H]1CC(OC(=O)c2ccc3ccccc3c2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCCC(=O)O)C(C)C)C(C)C
InChIKey: URHRYXMPBLWUFT-QCMNQGSGSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory potency against HCV NS3 protease
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 680.8, ALogP 2.99, HBA 8, HBD 4, PSA 188.28, QED 0.11
Compound (SMILES): CCCC(NC(=O)[C@@H]1CC(OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCCC(=O)O)C(C)C)C(C)C)C(=O)C(=O)NC1CC1
InChIKey: KTOMWINXIOTJNM-ACRPUTFUSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory potency against HCV NS3 protease
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 782.94, ALogP 2.21, HBA 9, HBD 5, PSA 220.62, QED 0.1
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CCC2[C@@H](OP(=O)(O)O)CCC[C@@]21C
InChIKey: QWULLKDMNZBLIE-RLULGDDQSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibitory concentration against dual-specificity phosphatase Cell division cycle (Cdc) 25A
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 346.45, ALogP 5.14, HBA 2, HBD 2, PSA 66.76, QED 0.63
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CCC2[C@@](C)(COP(=O)(O)O)CCC[C@@]21C
InChIKey: MWCJYWGELHFGRI-QMVNZYARSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibitory concentration against dual-specificity phosphatase Cell division cycle (Cdc) 25A
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 374.5, ALogP 5.78, HBA 2, HBD 2, PSA 66.76, QED 0.53
Compound (SMILES): CC(C)CN([C@H](CO)CCCCNC(=O)N(Cc1ccccc1)Cc1ccc(F)cc1)S(=O)(=O)c1ccc(N)cc1
InChIKey: GIKRNNJJZKPFLJ-LJAQVGFWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant for HIV aspartyl protease
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 584.76, ALogP 5, HBA 5, HBD 3, PSA 115.97, QED 0.17
Compound (SMILES): CC(C)CN([C@H](CO)CCCCNC(=O)N(Cc1ccccc1)Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(N)cc1
InChIKey: GQOPCFAFZYELPN-NDEPHWFRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant for HIV aspartyl protease
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 610.78, ALogP 4.59, HBA 7, HBD 3, PSA 134.43, QED 0.17
Compound (SMILES): CC(C)CN([C@H](CO)CCCCNC(=O)N(Cc1ccc2c(c1)OCO2)Cc1cccs1)S(=O)(=O)c1ccc(N)cc1
InChIKey: MSBYYCSXZCEAQC-VWLOTQADSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant for HIV aspartyl protease
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 616.81, ALogP 4.65, HBA 8, HBD 3, PSA 134.43, QED 0.17
Compound (SMILES): CC(C)CN([C@H](CO)CCCCNC(=O)N(Cc1ccsc1)Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(N)cc1
InChIKey: CULKWWDNMBXCFU-SANMLTNESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant for HIV aspartyl protease
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 616.81, ALogP 4.65, HBA 8, HBD 3, PSA 134.43, QED 0.17
Compound (SMILES): O=C(CCCCC(=O)N1CCCC1)Nc1ccc(Nc2c3ccc(NC(=O)CCN4CCCC4)cc3nc3cc(NC(=O)CCN4CCCC4)ccc23)cc1
InChIKey: LEMJBKXSKVGUTP-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Effective concentration against telomerase by TRAP
Measurement: EC50 = 318 nM (pChEMBL 6.5)
Descriptors: MW 746.96, ALogP 7.1, HBA 8, HBD 4, PSA 139.01, QED 0.07
Compound (SMILES): O=C(CCCCC(=O)N1CCOCC1)Nc1ccc(Nc2c3ccc(NC(=O)CCN4CCCC4)cc3nc3cc(NC(=O)CCN4CCCC4)ccc23)cc1
InChIKey: GKQXOIJRHCRZDH-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Effective concentration against telomerase by TRAP
Measurement: EC50 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 762.96, ALogP 6.34, HBA 9, HBD 4, PSA 148.24, QED 0.08
Compound (SMILES): CN1CCN(C(=O)CCCCC(=O)Nc2ccc(Nc3c4ccc(NC(=O)CCN5CCCC5)cc4nc4cc(NC(=O)CCN5CCCC5)ccc34)cc2)CC1
InChIKey: KMACCIHWEXFGFT-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Effective concentration against telomerase by TRAP
Measurement: EC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 776, ALogP 6.25, HBA 9, HBD 4, PSA 142.25, QED 0.08
Compound (SMILES): CCN(CC)CCNC(=O)CCCCC(=O)Nc1ccc(Nc2c3ccc(NC(=O)CCN4CCCC4)cc3nc3cc(NC(=O)CCN4CCCC4)ccc23)cc1
InChIKey: OHRRVGUOAWHKDN-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Effective concentration against telomerase by TRAP
Measurement: EC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 792.04, ALogP 6.94, HBA 9, HBD 5, PSA 151.04, QED 0.04
Compound (SMILES): CCN(CC)CCCCCCNC(=O)CCCCC(=O)Nc1ccc(Nc2c3ccc(NC(=O)CCN4CCCC4)cc3nc3cc(NC(=O)CCN4CCCC4)ccc23)cc1
InChIKey: LZZAQFNUKBCTHI-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human A2780 cells by TRAP assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 848.15, ALogP 8.5, HBA 9, HBD 5, PSA 151.04, QED 0.03
Compound (SMILES): O=C(NCCCNCc1cc(Br)cc(Br)c1)Nc1ccccc1
InChIKey: AGAXNBQKBPGLBX-UHFFFAOYSA-N
Target: Methionine--tRNA ligase (SINGLE PROTEIN), Staphylococcus aureus subsp. aureus MW2
UniProt: Q8NY00
Assay: Inhibitory concentration against Staphylococcus aureus methionyl tRNA synthetase
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 441.17, ALogP 4.51, HBA 2, HBD 3, PSA 53.16, QED 0.55
Compound (SMILES): CCOc1c(Cl)cc(Cl)cc1CNCCCNc1nc(O)c2ccccc2n1
InChIKey: PAEABCHPEVTPCG-UHFFFAOYSA-N
Target: Methionine--tRNA ligase (SINGLE PROTEIN), Staphylococcus aureus subsp. aureus MW2
UniProt: Q8NY00
Assay: Inhibitory concentration against Staphylococcus aureus methionyl tRNA synthetase
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 421.33, ALogP 4.63, HBA 6, HBD 3, PSA 79.3, QED 0.44
Compound (SMILES): Oc1nc(NCCCNC2CCNc3c(Cl)cc(Br)cc32)nc2ccccc12
InChIKey: ZIUQHDNJQSKCGQ-UHFFFAOYSA-N
Target: Methionine--tRNA ligase (SINGLE PROTEIN), Staphylococcus aureus subsp. aureus MW2
UniProt: Q8NY00
Assay: Inhibitory concentration against Staphylococcus aureus methionyl tRNA synthetase
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 462.78, ALogP 4.7, HBA 6, HBD 4, PSA 82.1, QED 0.4
Compound (SMILES): CCCC(NC(=O)[C@@H]1CC(OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCCC(=O)OC)C(C)C)C(C)C)C(=O)C(=O)NC1CC1
InChIKey: LFMBRHPFQYZPEC-UJNOSPRASA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory potency against HCV NS3 protease
Measurement: Ki = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 796.96, ALogP 2.3, HBA 10, HBD 4, PSA 209.62, QED 0.09
Compound (SMILES): CCCC(NC(=O)[C@@H]1CC(OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCCC(=O)NC)C(C)C)C(C)C)C(=O)C(=O)NC1CC1
InChIKey: SSQCBGWPTAOMIF-UJNOSPRASA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory potency against HCV NS3 protease
Measurement: Ki = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 795.98, ALogP 1.87, HBA 9, HBD 5, PSA 212.42, QED 0.1
Compound (SMILES): CCCC(NC(=O)[C@@H]1CC(OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCCn1cnnn1)C(C)C)C(C)C)C(=O)C(=O)NC1CC1
InChIKey: RMUAIQWGMBKVFG-WCPWAXJJSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory potency against HCV NS3 protease
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 806.97, ALogP 1.42, HBA 12, HBD 4, PSA 226.92, QED 0.12
Compound (SMILES): CCCC(NC(=O)[C@@H]1CC(OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCCn1cnnn1)C(C)C)C(C)C)C(=O)C(=O)N[C@@H](C)c1ccccc1
InChIKey: ASJKOUPQWPDSJA-GNANCXMTSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory potency against HCV NS3 protease
Measurement: Ki = 404 nM (pChEMBL 6.389999866485596)
Descriptors: MW 871.05, ALogP 3.02, HBA 12, HBD 4, PSA 226.92, QED 0.1
Compound (SMILES): CCCC(NC(=O)[C@@H]1C2CCCC2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCCc1nnn[nH]1)C(C)C)C(C)C)C(=O)C(=O)NC(C)CC
InChIKey: HTJALJYRNROJGI-FNJFFELTSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory potency against HCV NS3 protease
Measurement: Ki = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 687.89, ALogP 1.59, HBA 9, HBD 5, PSA 208.24, QED 0.11
Compound (SMILES): Oc1nc(NCCCNCc2cc(Br)cc(Br)c2)nc2ccccc12
InChIKey: RPJDZINHBYUYQN-UHFFFAOYSA-N
Target: Methionine--tRNA ligase (SINGLE PROTEIN), Staphylococcus aureus subsp. aureus MW2
UniProt: Q8NY00
Assay: Inhibitory concentration against Staphylococcus aureus methionyl tRNA synthetase
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 466.18, ALogP 4.45, HBA 5, HBD 3, PSA 70.07, QED 0.45
Compound (SMILES): O=c1nc(NCCCNCc2cc(Br)cc(Br)c2)[nH]c2ccsc12
InChIKey: HMWUEOQAHKJQTK-UHFFFAOYSA-N
Target: Methionine--tRNA ligase (SINGLE PROTEIN), Staphylococcus aureus subsp. aureus MW2
UniProt: Q8NY00
Assay: Inhibitory concentration against Staphylococcus aureus methionyl tRNA synthetase
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 472.21, ALogP 4.1, HBA 5, HBD 3, PSA 69.81, QED 0.45
Compound (SMILES): Oc1cc(OCCCNCc2ccc(Cl)c(Cl)c2)nc2ccccc12
InChIKey: DJOSYYHYQSQGLA-UHFFFAOYSA-N
Target: Methionine--tRNA ligase (SINGLE PROTEIN), Staphylococcus aureus subsp. aureus MW2
UniProt: Q8NY00
Assay: Inhibitory concentration against Staphylococcus aureus methionyl tRNA synthetase
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 377.27, ALogP 4.81, HBA 4, HBD 2, PSA 54.38, QED 0.58
Compound (SMILES): CC(C)CN([C@H](CO)CCCCNC(=O)N(Cc1ccc([N+](=O)[O-])cc1)Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(N)cc1
InChIKey: GOKWKRPSLDTITG-NDEPHWFRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant for HIV aspartyl protease
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 655.77, ALogP 4.5, HBA 9, HBD 3, PSA 177.57, QED 0.09
Compound (SMILES): CC(C)CN([C@H](CO)CCCCNC(=O)N(Cc1ccc(F)cc1)Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(N)cc1
InChIKey: RTLPHHSSFSSEFA-NDEPHWFRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant for HIV aspartyl protease
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 628.77, ALogP 4.73, HBA 7, HBD 3, PSA 134.43, QED 0.16
Compound (SMILES): CC(C)CN([C@H](CO)CCCCNC(=O)N(Cc1ccc(C(F)(F)F)cc1)Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(N)cc1
InChIKey: RDJMIENHFLFNJX-NDEPHWFRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant for HIV aspartyl protease
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 678.77, ALogP 5.61, HBA 7, HBD 3, PSA 134.43, QED 0.14
Compound (SMILES): COc1ccc(CN(Cc2ccc3c(c2)OCO3)C(=O)NCCCC[C@@H](CO)N(CC(C)C)S(=O)(=O)c2ccc(N)cc2)cc1
InChIKey: YLZXTYZKINQZLV-NDEPHWFRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant for HIV aspartyl protease
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 640.8, ALogP 4.6, HBA 8, HBD 3, PSA 143.66, QED 0.15
Compound (SMILES): CC(C)CN([C@H](CO)CCCCNC(=O)N(Cc1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(N)cc1
InChIKey: SBGQHZJOYMMEFB-MHZLTWQESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant for HIV aspartyl protease
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 654.79, ALogP 4.32, HBA 9, HBD 3, PSA 152.89, QED 0.16
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)N(CCc2ccccc2)Cc2ccccc2)C(=O)O)cc1
InChIKey: XNZUFGIMXZAUQO-HKBQPEDESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant for HIV aspartyl protease
Measurement: Ki > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 593.79, ALogP 5.72, HBA 4, HBD 2, PSA 107.02, QED 0.21
Compound (SMILES): CCOc1c(Cl)cc(Cl)cc1CNCCCNc1nc(O)c2sccc2n1
InChIKey: ZCCCKVZKANNHFV-UHFFFAOYSA-N
Target: Methionine--tRNA ligase (SINGLE PROTEIN), Staphylococcus aureus subsp. aureus MW2
UniProt: Q8NY00
Assay: Inhibitory concentration against Staphylococcus aureus methionyl tRNA synthetase
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 427.36, ALogP 4.69, HBA 7, HBD 3, PSA 79.3, QED 0.43
Compound (SMILES): Oc1nc(NCCCNC2CCNc3c(Cl)cc(Br)cc32)nc2ccsc12
InChIKey: BXSUPZKLHBAGFU-UHFFFAOYSA-N
Target: Methionine--tRNA ligase (SINGLE PROTEIN), Staphylococcus aureus subsp. aureus MW2
UniProt: Q8NY00
Assay: Inhibitory concentration against Staphylococcus aureus methionyl tRNA synthetase
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 468.81, ALogP 4.76, HBA 7, HBD 4, PSA 82.1, QED 0.39
Compound (SMILES): Oc1nc(NCCCNC2CCNc3c(Br)cc(Br)cc32)nc2ccsc12
InChIKey: PELMCCPHIUBVDQ-UHFFFAOYSA-N
Target: Methionine--tRNA ligase (SINGLE PROTEIN), Staphylococcus aureus subsp. aureus MW2
UniProt: Q8NY00
Assay: Inhibitory concentration against Staphylococcus aureus methionyl tRNA synthetase
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 513.26, ALogP 4.87, HBA 7, HBD 4, PSA 82.1, QED 0.35
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CCC2[C@](C)(COP(=O)(O)O)CCC[C@@]21C
InChIKey: MWCJYWGELHFGRI-GECPZMRISA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibitory concentration against dual-specificity phosphatase Cell division cycle (Cdc) 25A
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 374.5, ALogP 5.78, HBA 2, HBD 2, PSA 66.76, QED 0.53
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CCC2[C@@](C)(CCOP(=O)(O)O)CCC[C@@]21C
InChIKey: JTUAZBDUOANPSM-GRDTVODISA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibitory concentration against dual-specificity phosphatase Cell division cycle (Cdc) 25A
Measurement: IC50 = 24500 nM (pChEMBL 4.610000133514404)
Descriptors: MW 388.53, ALogP 6.17, HBA 2, HBD 2, PSA 66.76, QED 0.46
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2ccc(OCc3ccc(F)cc3F)c(OCc3ccccc3)c2)SC1=S
InChIKey: ZBURNDZUTYZCKH-KSEXSDGBSA-N
Target: Dolichyl-phosphate-mannose--protein mannosyltransferase 1 (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: O74189
Assay: In vitro inhibition of Candida albicans protein mannosyl transferase 1
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 527.57, ALogP 5.41, HBA 6, HBD 1, PSA 76.07, QED 0.29
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2ccc(OCCc3ccccc3)c(OC(CO)c3ccccc3)c2)SC1=S
InChIKey: LIXVFUFBYFQXDV-XYGWBWBKSA-N
Target: Dolichyl-phosphate-mannose--protein mannosyltransferase 1 (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: O74189
Assay: In vitro inhibition of Candida albicans protein mannosyl transferase 1
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 535.64, ALogP 4.71, HBA 7, HBD 2, PSA 96.3, QED 0.27
Compound (SMILES): C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](/C(O)=C/[C@H]3CCC[C@H](C)N3C)[C@@H]12
InChIKey: MYSCRCYTMZPVTC-IKIBPHCXSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: In vitro inhibitory activity against cloned human M2 muscarinic receptor
Measurement: Ki = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 361.53, ALogP 4.31, HBA 4, HBD 1, PSA 49.77, QED 0.59
Compound (SMILES): C[C@@H]1OC(=O)[C@H]2C=C3CCCC[C@@H]3[C@@H]([C@@H]3CC4CCC(C)(C)N4O3)[C@@H]12
InChIKey: YKBNCANYICUBKG-VFNXECEFSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: In vitro inhibitory activity against cloned human M2 muscarinic receptor
Measurement: Ki > 1400 nM (pChEMBL 5.854000091552734)
Descriptors: MW 345.48, ALogP 3.86, HBA 4, HBD 0, PSA 38.77, QED 0.53
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2ccc(OCc3ccccc3)c(OCc3ccc(Cl)cc3)c2)SC1=S
InChIKey: BUKWYMJPNLNARH-QRVIBDJDSA-N
Target: Dolichyl-phosphate-mannose--protein mannosyltransferase 1 (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: O74189
Assay: In vitro inhibition of Candida albicans protein mannosyl transferase 1
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 526.04, ALogP 5.78, HBA 6, HBD 1, PSA 76.07, QED 0.28
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2ccc(OCc3ccc(F)cc3F)c(OCc3ccc(F)cc3F)c2)SC1=S
InChIKey: XTFYPIJXZLFEAR-NYAPKIOYSA-N
Target: Dolichyl-phosphate-mannose--protein mannosyltransferase 1 (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: O74189
Assay: In vitro inhibition of Candida albicans protein mannosyl transferase 1
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 563.55, ALogP 5.69, HBA 6, HBD 1, PSA 76.07, QED 0.2
Compound (SMILES): CCCCN1C(=O)N(Cc2cccc(C(=N)NO)c2)[C@H](Cc2ccccc2)[C@H](O)CN1S(=O)(=O)c1cccc(OC)c1
InChIKey: HKCNZQGJYRSNGD-VSGBNLITSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Antiviral activity against HIV protease in absence of human serum
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 595.72, ALogP 3.62, HBA 7, HBD 4, PSA 146.5, QED 0.15