lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2noc(C)c2C(=O)/N=C(\N)NCc2cc(C)c(NC(=O)CN(C)C)c(Cl)c2)cc1
InChIKey: VEFVRPXDHUJVDN-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing APP 695 Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production after overnight incubation by ELISA
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 513, ALogP 3.37, HBA 6, HBD 3, PSA 135.08, QED 0.31
Compound (SMILES): COc1ccc(-c2nsc(C)c2C(=O)/N=C(\N)NCc2cc(Cl)c(NC(=O)CN(C)C)c(Cl)c2)cc1
InChIKey: PLMSKSIJUKAJBL-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing APP 695 Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production after overnight incubation by ELISA
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 549.48, ALogP 4.18, HBA 6, HBD 3, PSA 121.94, QED 0.28
Compound (SMILES): COc1ccc(-c2nsc(C)c2C(=O)/N=C(\N)NCc2cc(C)c(NC(=O)CN(C)C)c(Cl)c2)cc1
InChIKey: GKFXBJKIIBJTQR-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing APP 695 Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production after overnight incubation by ELISA
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 529.07, ALogP 3.83, HBA 6, HBD 3, PSA 121.94, QED 0.3
Compound (SMILES): COc1ccc(-c2nsc(C)c2C(=O)/N=C(\N)NCc2cc(Cl)c(NC(=O)CNCc3ccccc3)c(Cl)c2)cc1
InChIKey: BSBBRLXXCIAXFD-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing APP 695 Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production after overnight incubation by ELISA
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 611.56, ALogP 5.41, HBA 6, HBD 4, PSA 130.73, QED 0.14
Compound (SMILES): Cc1onc(-c2ccc(F)cc2)c1C(=O)/N=C(\N)NCc1ccc(Cl)c(Cl)c1
InChIKey: DWQGLLAUNIGIKL-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 421.26, ALogP 4.34, HBA 3, HBD 2, PSA 93.51, QED 0.48
Compound (SMILES): COc1ccc(-c2noc(C)c2C(=O)/N=C(\N)NCc2ccc(Cl)c(Cl)c2)cc1
InChIKey: ZRVVMVRFSRLDNU-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells
Measurement: Ki = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 433.3, ALogP 4.21, HBA 4, HBD 2, PSA 102.74, QED 0.46
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)/N=C(\N)NCc1cc(Cl)cc(Cl)c1
InChIKey: VQBNLMLYUVICKA-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 403.27, ALogP 4.2, HBA 3, HBD 2, PSA 93.51, QED 0.5
Compound (SMILES): Cc1onc(-c2ccc(F)cc2)c1C(=O)/N=C(\N)NCc1cc(Cl)cc(Cl)c1
InChIKey: OESIAWWQMKIOHQ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 421.26, ALogP 4.34, HBA 3, HBD 2, PSA 93.51, QED 0.48
Compound (SMILES): COc1ccc(-c2noc(C)c2C(=O)/N=C(\N)NCc2cc(Cl)cc(Cl)c2)cc1
InChIKey: DFAMLAZFSKMPLB-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human KBV1 cells expressing APP 751 Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production after overnight incubation by ELISA in presence of tariquidar
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 433.3, ALogP 4.21, HBA 4, HBD 2, PSA 102.74, QED 0.46
Compound (SMILES): COc1ccc(-c2onc(C)c2C(=O)/N=C(\N)NCc2cc(Cl)cc(Cl)c2)cc1
InChIKey: ZBYXIMHCDQIMOK-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 433.3, ALogP 4.21, HBA 4, HBD 2, PSA 102.74, QED 0.46
Compound (SMILES): COc1ccc(-c2n[nH]c(C)c2C(=O)/N=C(\N)NCc2cc(Cl)cc(Cl)c2)cc1
InChIKey: KHDLJFQXWPEEGG-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 432.31, ALogP 3.95, HBA 3, HBD 3, PSA 105.39, QED 0.42
Compound (SMILES): COc1ccc(-c2c(C(=O)/N=C(\N)NCc3cc(Cl)cc(Cl)c3)c(C)nn2C)cc1
InChIKey: KCBZDZJRCWQDNY-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 446.34, ALogP 3.96, HBA 4, HBD 2, PSA 94.53, QED 0.46
Compound (SMILES): COc1ccc(-c2nsc(C)c2C(=O)/N=C(\N)NCc2cc(Cl)cc(Cl)c2)cc1
InChIKey: UQXJFBGTDDXZDI-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing APP 695 Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production after overnight incubation by ELISA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 449.36, ALogP 4.68, HBA 4, HBD 2, PSA 89.6, QED 0.44
Compound (SMILES): COc1ccc(-c2nsc(C)c2C(=O)/N=C(\N)NCc2cccc3ccccc23)cc1
InChIKey: MJZGXDBYLRQKRG-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 430.53, ALogP 4.53, HBA 4, HBD 2, PSA 89.6, QED 0.36
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)/N=C(\N)NCc1cccc2ccccc12
InChIKey: NETUKBAWGVOSEV-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 384.44, ALogP 4.05, HBA 3, HBD 2, PSA 93.51, QED 0.41
Compound (SMILES): Cc1onc(-c2ccc(F)cc2)c1C(=O)/N=C(\N)NCc1cccc2ccccc12
InChIKey: VBTNJLBMOPJUGT-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 402.43, ALogP 4.19, HBA 3, HBD 2, PSA 93.51, QED 0.39
Compound (SMILES): COc1ccc(-c2noc(C)c2C(=O)/N=C(\N)NCc2cccc3ccccc23)cc1
InChIKey: ZKSDVGGMYURZGD-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 414.47, ALogP 4.06, HBA 4, HBD 2, PSA 102.74, QED 0.38
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)/N=C(\N)NCc1ccccc1
InChIKey: XSOBDHWBVJKUQV-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 334.38, ALogP 2.89, HBA 3, HBD 2, PSA 93.51, QED 0.57
Compound (SMILES): Cc1onc(-c2ccc(F)cc2)c1C(=O)/N=C(\N)NCc1ccccc1
InChIKey: NJEXHRUCZHWPTA-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 352.37, ALogP 3.03, HBA 3, HBD 2, PSA 93.51, QED 0.56
Compound (SMILES): Nc1ccccc1NC(=O)/C=C/c1ccc([C@H]2CN(CCO)C[C@@H]2C(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: SGKCFBSHEIOVRA-XPYDGVJRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch clamp method
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 505.02, ALogP 4.22, HBA 5, HBD 4, PSA 107.69, QED 0.27
Compound (SMILES): CC(C)(O)CN1C[C@H](C(=O)Nc2ccc(Cl)cc2)[C@@H](c2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)C1
InChIKey: KDHZEOLHBGWCJL-PAJWBHGYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes in presence of NADPH by LC-MS/MS method
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 533.07, ALogP 5, HBA 5, HBD 4, PSA 107.69, QED 0.24
Compound (SMILES): CNc1ccn2ncc(C(=O)Nc3cc(C)nn3-c3cccc(Cl)c3)c2n1
InChIKey: GRKVHVFMHBOEFZ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.83, ALogP 3.17, HBA 7, HBD 2, PSA 89.14, QED 0.57
Compound (SMILES): O=C(Nc1cccnc1-c1cccc(Cl)c1)c1cnn2cccnc12
InChIKey: MQGLDOPILNOMIH-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.78, ALogP 3.7, HBA 5, HBD 1, PSA 72.18, QED 0.61
Compound (SMILES): O=C(Nc1ccncc1-c1cccc(Cl)c1)c1cnn2cccnc12
InChIKey: GJJWKAPPVNNWLJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 349.78, ALogP 3.7, HBA 5, HBD 1, PSA 72.18, QED 0.61
Compound (SMILES): Cc1cc(NC(=O)c2cnn3cccnc23)c(-c2cccc(Cl)c2)cn1
InChIKey: MHVVFDUISIWISF-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.81, ALogP 4.01, HBA 5, HBD 1, PSA 72.18, QED 0.6
Compound (SMILES): Cn1cc(-c2cccc(Cl)c2)c(NC(=O)c2cnn3cccnc23)n1
InChIKey: OSUIVZWZMLHYTB-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.79, ALogP 3.04, HBA 6, HBD 1, PSA 77.11, QED 0.61
Compound (SMILES): Cn1cc(NC(=O)c2cnn3cccnc23)c(-c2cccc(Cl)c2)n1
InChIKey: QOQWGXFCUOWNQI-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.79, ALogP 3.04, HBA 6, HBD 1, PSA 77.11, QED 0.61
Compound (SMILES): O=C(Nc1c[nH]nc1-c1cccc(Cl)c1)c1cnn2cccnc12
InChIKey: WUGATYAZBCNSNU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 338.76, ALogP 3.03, HBA 5, HBD 2, PSA 87.97, QED 0.6
Compound (SMILES): Cn1cc(NC(=O)c2cnn3ccc(N)nc23)c(-c2cccc(Cl)c2)n1
InChIKey: TTWJUJRTJUODCG-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.8, ALogP 2.62, HBA 7, HBD 2, PSA 103.13, QED 0.58
Compound (SMILES): Nc1ccn2ncc(C(=O)Nc3c[nH]nc3-c3cccc(Cl)c3)c2n1
InChIKey: HCHBQMYGEZFZQS-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 353.77, ALogP 2.61, HBA 6, HBD 3, PSA 113.99, QED 0.52
Compound (SMILES): Nc1ccn2ncc(C(=O)Nc3cnoc3-c3cccc(Cl)c3)c2n1
InChIKey: AAENIXAZGRAAII-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 354.76, ALogP 2.87, HBA 7, HBD 2, PSA 111.34, QED 0.58
Compound (SMILES): Nc1ccn2ncc(C(=O)Nc3conc3-c3cccc(Cl)c3)c2n1
InChIKey: LVTOASRSQVQBSU-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 354.76, ALogP 2.87, HBA 7, HBD 2, PSA 111.34, QED 0.58
Compound (SMILES): Cc1nc(-c2cccc(Cl)c2)c(NC(=O)c2cnn3ccc(N)nc23)s1
InChIKey: NPRMPQSNJGVJOQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 384.85, ALogP 3.65, HBA 7, HBD 2, PSA 98.2, QED 0.56
Compound (SMILES): CC(C)n1cc(NC(=O)c2cnn3cccnc23)c(-c2cccc(Cl)c2)n1
InChIKey: VWALRDJXAAKPSP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of purified JAK2 incubated for 30 mins
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 380.84, ALogP 4.08, HBA 6, HBD 1, PSA 77.11, QED 0.58
Compound (SMILES): O=C(Nc1cn(CCO)nc1-c1cccc(Cl)c1)c1cnn2cccnc12
InChIKey: LEWGMNBDVCHINA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of purified JAK2 incubated for 30 mins
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 382.81, ALogP 2.49, HBA 7, HBD 2, PSA 97.34, QED 0.55
Compound (SMILES): O=C(Nc1cn(C[C@H](O)CO)nc1-c1cccc(Cl)c1)c1cnn2cccnc12
InChIKey: GFQPMXHKKITICE-AWEZNQCLSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of purified JAK2 incubated for 30 mins
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 412.84, ALogP 1.85, HBA 8, HBD 3, PSA 117.57, QED 0.44
Compound (SMILES): O=C(Nc1cn(C[C@@H](O)CO)nc1-c1cccc(Cl)c1)c1cnn2cccnc12
InChIKey: GFQPMXHKKITICE-CQSZACIVSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of purified JAK2 incubated for 30 mins
Measurement: Ki = 41.1 nM (pChEMBL 7.389999866485596)
Descriptors: MW 412.84, ALogP 1.85, HBA 8, HBD 3, PSA 117.57, QED 0.44
Compound (SMILES): COCC(O)Cn1cc(NC(=O)c2cnn3cccnc23)c(-c2cccc(Cl)c2)n1
InChIKey: HBFIQYJFDZYJOK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of purified JAK2 incubated for 30 mins
Measurement: Ki = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 426.86, ALogP 2.51, HBA 8, HBD 2, PSA 106.57, QED 0.47
Compound (SMILES): CC(C)(O)Cn1cc(NC(=O)c2cnn3cccnc23)c(-c2cccc(Cl)c2)n1
InChIKey: GXZRAAHJMIKIOL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of purified JAK2 incubated for 30 mins
Measurement: Ki = 41.2 nM (pChEMBL 7.380000114440918)
Descriptors: MW 410.87, ALogP 3.27, HBA 7, HBD 2, PSA 97.34, QED 0.53
Compound (SMILES): O=C(Nc1cn(CCN2CCOCC2)nc1-c1cccc(Cl)c1)c1cnn2cccnc12
InChIKey: QCQOXIPCXCSSLX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of purified JAK2 incubated for 30 mins
Measurement: Ki = 63.3 nM (pChEMBL 7.199999809265137)
Descriptors: MW 451.92, ALogP 2.83, HBA 8, HBD 1, PSA 89.58, QED 0.48
Compound (SMILES): Cc1ccc(C)c(-c2nn(C)cc2NC(=O)c2cnn3cccnc23)c1
InChIKey: NFQKXDIBUBJLEU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human TF1 cells assessed as reduction in STAT5 phosphorylation incubated for 30 mins in presence of human recombinant EPO
Measurement: IC50 = 64.2 nM (pChEMBL 7.190000057220459)
Descriptors: MW 346.39, ALogP 3, HBA 6, HBD 1, PSA 77.11, QED 0.62
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCOCC3)c(C(F)(F)F)c2)cc1-n1cc(-c2cnc3[nH]ncc3c2)nn1
InChIKey: IQSSNBZGOCNVDV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl T315I mutant using Tyr2 peptide as substrate after 2 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 32.8 nM (pChEMBL 7.480000019073486)
Descriptors: MW 562.56, ALogP 4.62, HBA 8, HBD 2, PSA 113.85, QED 0.31
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCCN(C)CC3)c(C(F)(F)F)c2)cc1-n1cc(-c2cnc3[nH]ncc3c2)nn1
InChIKey: OHFRVFUEGWQWTA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl T315I mutant using Tyr2 peptide as substrate after 2 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 589.63, ALogP 4.92, HBA 8, HBD 2, PSA 107.86, QED 0.29
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCC(N4CCN(C)CC4)CC3)c(C(F)(F)F)c2)cc1-n1cc(-c2cnc3[nH]ncc3c2)nn1
InChIKey: KOIRZEHURFRWOY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl T315I mutant using Tyr2 peptide as substrate after 2 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 658.73, ALogP 5, HBA 9, HBD 2, PSA 111.1, QED 0.25
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCC(N(C)C)CC3)c(C(F)(F)F)c2)cc1-n1cc(-c2cnc3[nH]ncc3c2)nn1
InChIKey: IGTIROPAMADUPR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl T315I mutant using Tyr2 peptide as substrate after 2 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 603.65, ALogP 5.31, HBA 8, HBD 2, PSA 107.86, QED 0.26
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3C[C@H]4CN(C)C[C@H]4C3)c(C(F)(F)F)c2)cc1-n1cc(-c2cnc3[nH]ncc3c2)nn1
InChIKey: YDHFUBCYRHHRFM-PSWAGMNNSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl T315I mutant using Tyr2 peptide as substrate after 2 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 601.64, ALogP 4.78, HBA 8, HBD 2, PSA 107.86, QED 0.29
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc(C)c(-n4cc(-c5cnc6[nH]ncc6c5)nn4)c3)cc(C(F)(F)F)c2)cn1
InChIKey: PPBMKPYHIGDXNE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl T315I mutant using Tyr2 peptide as substrate after 2 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 543.51, ALogP 5.28, HBA 8, HBD 2, PSA 119.2, QED 0.31
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(-n3cncn3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnc3[nH]ncc3c2)nn1
InChIKey: GOEIHELWQGXKOI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl T315I mutant using Tyr2 peptide as substrate after 2 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 530.47, ALogP 4.37, HBA 9, HBD 2, PSA 132.09, QED 0.34
Compound (SMILES): Cc1ncn(-c2cc(NC(=O)c3ccc(C)c(-n4cc(-c5cnc6[nH]ncc6c5)nn4)c3)cc(C(F)(F)F)c2)n1
InChIKey: UOVRWDKWWSPLGT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl T315I mutant using Tyr2 peptide as substrate after 2 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 7.93 nM (pChEMBL 8.100000381469727)
Descriptors: MW 544.5, ALogP 4.67, HBA 9, HBD 2, PSA 132.09, QED 0.32
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3cccc(-n4cc(-c5cnc6[nH]ncc6c5)nn4)c3)cc2C(F)(F)F)CC1
InChIKey: QZGWWTNGPOKJGC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl T315I mutant using Tyr2 peptide as substrate after 2 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 561.57, ALogP 4.22, HBA 8, HBD 2, PSA 107.86, QED 0.32
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3ccc(F)c(-n4cc(-c5cnc6[nH]ncc6c5)nn4)c3)cc2C(F)(F)F)CC1
InChIKey: SRUDWIBMRKZRQG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl T315I mutant using Tyr2 peptide as substrate after 2 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 9.83 nM (pChEMBL 8.010000228881836)
Descriptors: MW 579.56, ALogP 4.36, HBA 8, HBD 2, PSA 107.86, QED 0.29
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3ccc(Cl)c(-n4cc(-c5cnc6[nH]ncc6c5)nn4)c3)cc2C(F)(F)F)CC1
InChIKey: UDTHXJUPBYEYMC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl T315I mutant using Tyr2 peptide as substrate after 2 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 596.02, ALogP 4.88, HBA 8, HBD 2, PSA 107.86, QED 0.29
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3ccc(Br)c(-n4cc(-c5cnc6[nH]ncc6c5)nn4)c3)cc2C(F)(F)F)CC1
InChIKey: WHTDVCOWKCEOHS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl T315I mutant using Tyr2 peptide as substrate after 2 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 1.94 nM (pChEMBL 8.710000038146973)
Descriptors: MW 640.47, ALogP 4.99, HBA 8, HBD 2, PSA 107.86, QED 0.27
Compound (SMILES): CCc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1-n1cc(-c2cnc3[nH]ncc3c2)nn1
InChIKey: NUTAFQYFQXUSOF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl T315I mutant using Tyr2 peptide as substrate after 2 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 589.63, ALogP 4.79, HBA 8, HBD 2, PSA 107.86, QED 0.28
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3ccc(C4CC4)c(-n4cc(-c5cnc6[nH]ncc6c5)nn4)c3)cc2C(F)(F)F)CC1
InChIKey: VASBUQQNBORQFF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl T315I mutant using Tyr2 peptide as substrate after 2 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 659 nM (pChEMBL 6.179999828338623)
Descriptors: MW 601.64, ALogP 5.1, HBA 8, HBD 2, PSA 107.86, QED 0.27
Compound (SMILES): CC(C)c1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1-n1cc(-c2cnc3[nH]ncc3c2)nn1
InChIKey: BFDYMLHRCBEGCZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl T315I mutant using Tyr2 peptide as substrate after 2 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 603.65, ALogP 5.35, HBA 8, HBD 2, PSA 107.86, QED 0.26
Compound (SMILES): CCc1ccc(Oc2ccc(C(=O)CCCO)cc2)c(O)c1
InChIKey: UFOMQGHWQUNUIW-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus recombinant FabI using trans-2-octenoyl N-acetylcysteamine thioester as substrate preincubated for 60 mins
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 300.35, ALogP 3.7, HBA 4, HBD 2, PSA 66.76, QED 0.77
Compound (SMILES): CCc1cc(OC)c(Oc2ccc(C(N)=O)cc2F)cc1F
InChIKey: NMOMJIWTBFJNOM-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus recombinant FabI using trans-2-octenoyl N-acetylcysteamine thioester as substrate preincubated for 60 mins
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 307.3, ALogP 3.43, HBA 3, HBD 1, PSA 61.55, QED 0.92
Compound (SMILES): CCc1cc(O)c(Oc2ccc(C(N)=O)cc2F)cc1F
InChIKey: QUHARGDBJJUOEB-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus recombinant FabI using trans-2-octenoyl N-acetylcysteamine thioester as substrate preincubated for 60 mins
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 293.27, ALogP 3.12, HBA 3, HBD 2, PSA 72.55, QED 0.91
Compound (SMILES): CCc1cc(O)c(Oc2ccc(C(=O)NC)cc2F)cc1F
InChIKey: AYWSGCFRAPNCFU-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus recombinant FabI using trans-2-octenoyl N-acetylcysteamine thioester as substrate preincubated for 60 mins
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 307.3, ALogP 3.38, HBA 3, HBD 2, PSA 58.56, QED 0.91
Compound (SMILES): CCc1ccc(Oc2ccc(C(=O)N3CCNC(=O)C3)cc2F)c(O)c1
InChIKey: WUOZMZMHRFAYPT-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus recombinant FabI using trans-2-octenoyl N-acetylcysteamine thioester as substrate preincubated for 60 mins
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 358.37, ALogP 2.46, HBA 4, HBD 2, PSA 78.87, QED 0.88
Compound (SMILES): CCc1cc(O)c(Oc2ccc(C(=O)N3CCNC(=O)C3)cc2F)cc1F
InChIKey: RKLWABNKXQWDRL-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus recombinant FabI using trans-2-octenoyl N-acetylcysteamine thioester as substrate preincubated for 60 mins
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 376.36, ALogP 2.6, HBA 4, HBD 2, PSA 78.87, QED 0.86
Compound (SMILES): CCc1cc(O)c(Oc2ccc(C(=O)O)cc2F)cc1F
InChIKey: MGJZEAYRQKLJSV-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus recombinant FabI using trans-2-octenoyl N-acetylcysteamine thioester as substrate preincubated for 60 mins
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 294.25, ALogP 3.72, HBA 3, HBD 2, PSA 66.76, QED 0.9
Compound (SMILES): CCc1cc(O)c(Oc2cccnc2N)cc1F
InChIKey: MRIHADBFHMLZBI-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus recombinant FabI using trans-2-octenoyl N-acetylcysteamine thioester as substrate preincubated for 60 mins
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 248.26, ALogP 2.86, HBA 4, HBD 2, PSA 68.37, QED 0.88
Compound (SMILES): CCc1cc(O)c(Oc2ccc[nH]c2=O)cc1F
InChIKey: YILZDHBLJQLFBO-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus recombinant FabI using trans-2-octenoyl N-acetylcysteamine thioester as substrate preincubated for 60 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 249.24, ALogP 2.57, HBA 3, HBD 2, PSA 62.32, QED 0.88
Compound (SMILES): CCc1cc(O)c(Oc2cccnc2F)cc1F
InChIKey: BJEMGBNLIALWCL-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus recombinant FabI using trans-2-octenoyl N-acetylcysteamine thioester as substrate preincubated for 60 mins
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 251.23, ALogP 3.42, HBA 3, HBD 1, PSA 42.35, QED 0.85
Compound (SMILES): CCc1ccc(Oc2ccc(S(C)(=O)=O)cc2F)c(O)c1
InChIKey: XPHJCRSNVXJMRS-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of Escherichia coli FabI using crotonoyl-CoA as substrate preincubated for 90 mins
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 310.35, ALogP 3.29, HBA 4, HBD 1, PSA 63.6, QED 0.94
Compound (SMILES): CCc1ccc(Oc2ccc(S(N)(=O)=O)cc2F)c(O)c1
InChIKey: XUPBFWCIOWFXLP-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of Escherichia coli FabI using crotonoyl-CoA as substrate preincubated for 90 mins
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 311.33, ALogP 2.53, HBA 4, HBD 2, PSA 89.62, QED 0.91
Compound (SMILES): CCCNS(=O)(=O)c1ccc(Oc2ccc(CC)cc2O)c(F)c1
InChIKey: QHTPEKXRQPRPNU-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of Escherichia coli FabI using crotonoyl-CoA as substrate preincubated for 90 mins
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 353.42, ALogP 3.57, HBA 4, HBD 2, PSA 75.63, QED 0.8
Compound (SMILES): CCc1ccc(Oc2ccc(S(=O)(=O)NCCc3ccccn3)cc2F)c(O)c1
InChIKey: MMBGDBGGCNVZRP-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of Escherichia coli FabI using crotonoyl-CoA as substrate preincubated for 90 mins
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 416.47, ALogP 3.8, HBA 5, HBD 2, PSA 88.52, QED 0.58
Compound (SMILES): CCc1ccc(Oc2ccc(S(=O)(=O)NCCO)cc2F)c(O)c1
InChIKey: MPIFKQHADMZLTM-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of Escherichia coli FabI using crotonoyl-CoA as substrate preincubated for 90 mins
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 355.39, ALogP 2.16, HBA 5, HBD 3, PSA 95.86, QED 0.71
Compound (SMILES): CCc1ccc(Oc2ccc(NCCCO)cc2F)c(O)c1
InChIKey: NXVKQLQTRIXNRC-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of Escherichia coli FabI using crotonoyl-CoA as substrate preincubated for 90 mins
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 305.35, ALogP 3.68, HBA 4, HBD 3, PSA 61.72, QED 0.68
Compound (SMILES): CCCNc1ccc(Oc2ccc(CC)cc2O)c(F)c1
InChIKey: IFHBIDMUWHNCKB-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of Escherichia coli FabI using crotonoyl-CoA as substrate preincubated for 90 mins
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 289.35, ALogP 4.71, HBA 3, HBD 2, PSA 41.49, QED 0.81
Compound (SMILES): CCc1ccc(Oc2ccc(NS(=O)(=O)C3CC3)cc2F)c(O)c1
InChIKey: BRFQLYBIHOTXOS-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of Escherichia coli FabI using crotonoyl-CoA as substrate preincubated for 90 mins
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 351.4, ALogP 3.79, HBA 4, HBD 2, PSA 75.63, QED 0.83
Compound (SMILES): CCc1ccc(Oc2ccc(C(C)=O)cc2F)c(O)c1
InChIKey: IWCDWGBUIGLXBG-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of Escherichia coli FabI using crotonoyl-CoA as substrate preincubated for 90 mins
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 274.29, ALogP 4.09, HBA 3, HBD 1, PSA 46.53, QED 0.85
Compound (SMILES): CCc1ccc(Oc2ccc(/C(C)=N/OC)cc2F)c(O)c1
InChIKey: IXXLGRHTRPLUNL-YBFXNURJSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of Escherichia coli FabI using crotonoyl-CoA as substrate preincubated for 90 mins
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 303.33, ALogP 4.26, HBA 4, HBD 1, PSA 51.05, QED 0.66
Compound (SMILES): CCc1ccc(Oc2ccc(N3CC(CNC(C)=O)OC3=O)cc2F)c(O)c1
InChIKey: USKHQAPKGBXZOL-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of Escherichia coli FabI using crotonoyl-CoA as substrate preincubated for 90 mins
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 388.4, ALogP 3.35, HBA 5, HBD 2, PSA 88.1, QED 0.79
Compound (SMILES): CCc1cc(O)c(Oc2ccccc2)cc1F
InChIKey: RWRIQZXRBWGUCK-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus recombinant FabI using trans-2-octenoyl N-acetylcysteamine thioester as substrate preincubated for 60 mins
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 232.25, ALogP 3.89, HBA 2, HBD 1, PSA 29.46, QED 0.87
Compound (SMILES): CCc1cc(O)c(Oc2ccccc2F)cc1F
InChIKey: MUHZCNPYLSMOCX-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus recombinant FabI using trans-2-octenoyl N-acetylcysteamine thioester as substrate preincubated for 60 mins
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 250.24, ALogP 4.03, HBA 2, HBD 1, PSA 29.46, QED 0.89
Compound (SMILES): CCc1cc(O)c(Oc2ccc(C#N)cc2F)cc1F
InChIKey: UTCZNKAYUACYDX-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus recombinant FabI using trans-2-octenoyl N-acetylcysteamine thioester as substrate preincubated for 60 mins
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 275.25, ALogP 3.9, HBA 3, HBD 1, PSA 53.25, QED 0.92
Compound (SMILES): Oc1cc(Cn2cncn2)ccc1Oc1cccc(F)n1
InChIKey: VWOCAGURVPBTKX-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of Escherichia coli FabI using crotonoyl-CoA as substrate preincubated for 90 mins
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 286.27, ALogP 2.36, HBA 6, HBD 1, PSA 73.06, QED 0.75
Compound (SMILES): Oc1cc(CCCn2cncn2)ccc1Oc1cccc(F)n1
InChIKey: LMEDAEMPMCXWSY-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of Escherichia coli FabI using crotonoyl-CoA as substrate preincubated for 90 mins
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 314.32, ALogP 2.94, HBA 6, HBD 1, PSA 73.06, QED 0.71
Compound (SMILES): CCCc1ccc(Oc2ccc(OC)cc2)c(O)c1
InChIKey: OYJXBTQQZHDDTG-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of Escherichia coli FabI using crotonoyl-CoA as substrate preincubated for 90 mins
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 258.32, ALogP 4.15, HBA 3, HBD 1, PSA 38.69, QED 0.88
Compound (SMILES): CCCc1ccc(Oc2cccc(OC)c2)c(O)c1
InChIKey: CDUMCUAPAVXBLQ-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of Escherichia coli FabI using crotonoyl-CoA as substrate preincubated for 90 mins
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 258.32, ALogP 4.15, HBA 3, HBD 1, PSA 38.69, QED 0.88
Compound (SMILES): CCCc1ccc(Oc2cccc(NC(C)=O)c2)c(O)c1
InChIKey: NXJUYXQYFUYZQU-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of Escherichia coli FabI using crotonoyl-CoA as substrate preincubated for 90 mins
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 285.34, ALogP 4.1, HBA 3, HBD 2, PSA 58.56, QED 0.87
Compound (SMILES): CCc1ccc(Oc2ccc(S(C)(=O)=O)cc2)c(O)c1
InChIKey: YNYKFQPVFSHCGQ-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of Escherichia coli FabI using crotonoyl-CoA as substrate preincubated for 90 mins
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 292.36, ALogP 3.15, HBA 4, HBD 1, PSA 63.6, QED 0.94
Compound (SMILES): CCc1ccc(Oc2ccc(S(=O)(=O)CCC3OCCO3)cc2)c(O)c1
InChIKey: VYEZLAYKZZSADY-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of Escherichia coli FabI using crotonoyl-CoA as substrate preincubated for 90 mins
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 378.45, ALogP 3.28, HBA 6, HBD 1, PSA 82.06, QED 0.8
Compound (SMILES): CCc1ccc(Oc2ccccc2N)c(O)c1
InChIKey: ABEBAVNUESLUEV-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of Escherichia coli FabI using crotonoyl-CoA as substrate preincubated for 90 mins
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 229.28, ALogP 3.33, HBA 3, HBD 2, PSA 55.48, QED 0.79
Compound (SMILES): CCc1ccc(Oc2cc(C)ccc2N)c(O)c1
InChIKey: XPTHLTINAHWVCE-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of Escherichia coli FabI using crotonoyl-CoA as substrate preincubated for 90 mins
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 243.31, ALogP 3.64, HBA 3, HBD 2, PSA 55.48, QED 0.81
Compound (SMILES): Oc1cc(Br)ccc1Oc1cccc(F)n1
InChIKey: YEEIGTZLSBLGBQ-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of Escherichia coli FabI using crotonoyl-CoA as substrate preincubated for 90 mins
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 284.08, ALogP 3.48, HBA 3, HBD 1, PSA 42.35, QED 0.86
Compound (SMILES): Cc1ccc(Oc2cccc(F)n2)c(O)c1
InChIKey: UCPHRFVYJFZNLL-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of Escherichia coli FabI using crotonoyl-CoA as substrate preincubated for 90 mins
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 219.22, ALogP 3.03, HBA 3, HBD 1, PSA 42.35, QED 0.79
Compound (SMILES): CCc1ccc(Oc2cccc(F)n2)c(O)c1
InChIKey: RSSTZQXYNAGANY-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of Escherichia coli FabI using crotonoyl-CoA as substrate preincubated for 90 mins
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 233.24, ALogP 3.28, HBA 3, HBD 1, PSA 42.35, QED 0.83
Compound (SMILES): CCCc1ccc(Oc2cccc(F)n2)c(O)c1
InChIKey: AWZKYZSRHHWFEZ-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of Escherichia coli FabI using crotonoyl-CoA as substrate preincubated for 90 mins
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 247.27, ALogP 3.67, HBA 3, HBD 1, PSA 42.35, QED 0.84
Compound (SMILES): CC(C)Cc1ccc(Oc2cccc(F)n2)c(O)c1
InChIKey: PHBUBTHGFVZEOZ-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of Escherichia coli FabI using crotonoyl-CoA as substrate preincubated for 90 mins
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 261.3, ALogP 3.92, HBA 3, HBD 1, PSA 42.35, QED 0.85
Compound (SMILES): Oc1cc(CC(F)(F)F)ccc1Oc1cccc(F)n1
InChIKey: IVXBFUKPDAWSDW-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of Escherichia coli FabI using crotonoyl-CoA as substrate preincubated for 90 mins
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 287.21, ALogP 3.82, HBA 3, HBD 1, PSA 42.35, QED 0.69
Compound (SMILES): Oc1cc(C(F)=C(F)F)ccc1Oc1cccc(F)n1
InChIKey: PKNAJACOEMUPCS-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of Escherichia coli FabI using crotonoyl-CoA as substrate preincubated for 90 mins
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 285.2, ALogP 4.25, HBA 3, HBD 1, PSA 42.35, QED 0.68
Compound (SMILES): Cc1ccc(-c2ccc(Oc3cccc(F)n3)c(O)c2)cc1
InChIKey: LGOGZZGHLJYOKZ-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of Escherichia coli FabI using crotonoyl-CoA as substrate preincubated for 90 mins
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 295.31, ALogP 4.69, HBA 3, HBD 1, PSA 42.35, QED 0.71
Compound (SMILES): OCc1ccc(Oc2cccc(F)n2)c(O)c1
InChIKey: NMWXHOPAMOMVFD-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of Escherichia coli FabI using crotonoyl-CoA as substrate preincubated for 90 mins
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 235.21, ALogP 2.21, HBA 4, HBD 2, PSA 62.58, QED 0.8
Compound (SMILES): COCc1ccc(Oc2cccc(F)n2)c(O)c1
InChIKey: OTPGEVOSCNPHJH-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of Escherichia coli FabI using crotonoyl-CoA as substrate preincubated for 90 mins
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 249.24, ALogP 2.87, HBA 4, HBD 1, PSA 51.58, QED 0.85
Compound (SMILES): Oc1cc(C(O)C(F)(F)F)ccc1Oc1cccc(F)n1
InChIKey: PHHYWTZCLMDQLC-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of Escherichia coli FabI using crotonoyl-CoA as substrate preincubated for 90 mins
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 303.21, ALogP 3.31, HBA 4, HBD 2, PSA 62.58, QED 0.67
Compound (SMILES): Oc1cc(Cn2ccnc2)ccc1Oc1cccc(F)n1
InChIKey: QYSODJQOQSMKMY-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of Escherichia coli FabI using crotonoyl-CoA as substrate preincubated for 90 mins
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 285.28, ALogP 2.96, HBA 5, HBD 1, PSA 60.17, QED 0.75
Compound (SMILES): Oc1cc(Cl)ccc1Oc1cccc(F)n1
InChIKey: YRRJROMLDBWCJP-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of Escherichia coli FabI using crotonoyl-CoA as substrate preincubated for 90 mins
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 239.63, ALogP 3.37, HBA 3, HBD 1, PSA 42.35, QED 0.82
Compound (SMILES): OCCc1cc(-c2cncc(OC[C@@H]3CCCN3)c2)on1
InChIKey: AZBCGDLXFUVTPO-ZDUSSCGKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR expressed in human SH-EP1 cells assessed as stimulation of 86Rb+ efflux preincubated for 10 mins by liquid scintillation counting
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 289.34, ALogP 1.4, HBA 6, HBD 2, PSA 80.41, QED 0.84
Compound (SMILES): OCCCc1cc(-c2cncc(OC[C@@H]3CCCN3)c2)on1
InChIKey: MCKKZFLYGFKKCU-AWEZNQCLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR expressed in human SH-EP1 cells assessed as stimulation of 86Rb+ efflux preincubated for 10 mins by liquid scintillation counting
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 303.36, ALogP 1.79, HBA 6, HBD 2, PSA 80.41, QED 0.81
Compound (SMILES): CN1CCC[C@H]1COc1cncc(-c2cc(CCO)no2)c1
InChIKey: CEVPPNAINXEGSH-AWEZNQCLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in human SH-EP1 cells assessed as inhibition of 86Rb+ efflux preincubated for 10 mins by liquid scintillation counting
Measurement: IC50 = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 303.36, ALogP 1.74, HBA 6, HBD 1, PSA 71.62, QED 0.88
Compound (SMILES): COCCc1cc(-c2cncc(OC[C@@H]3CCN3)c2)on1
InChIKey: OQLGGCKCIDDCBN-ZDUSSCGKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in human SH-EP1 cells assessed as inhibition of 86Rb+ efflux preincubated for 10 mins by liquid scintillation counting
Measurement: IC50 = 97.72 nM (pChEMBL 7.010000228881836)
Descriptors: MW 289.34, ALogP 1.67, HBA 6, HBD 1, PSA 69.41, QED 0.84
Compound (SMILES): FC(F)CCc1cc(-c2cncc(OC[C@@H]3CCN3)c2)on1
InChIKey: MDQRTKPORXDJTI-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in human SH-EP1 cells assessed as inhibition of 86Rb+ efflux preincubated for 10 mins by liquid scintillation counting
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 309.32, ALogP 2.68, HBA 5, HBD 1, PSA 60.18, QED 0.85
Compound (SMILES): FCCCc1cc(-c2cncc(OC[C@@H]3CCN3)c2)on1
InChIKey: KZXHYOKRCVIUQQ-ZDUSSCGKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in human SH-EP1 cells assessed as inhibition of 86Rb+ efflux preincubated for 10 mins by liquid scintillation counting
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 291.33, ALogP 2.38, HBA 5, HBD 1, PSA 60.18, QED 0.85
Compound (SMILES): c1ncc(-c2cc(CCN3CCOCC3)no2)cc1OC[C@@H]1CCN1
InChIKey: BSDAIAUGUUFZOR-INIZCTEOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR expressed in human SH-EP1 cells assessed as stimulation of 86Rb+ efflux preincubated for 10 mins by liquid scintillation counting
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 344.42, ALogP 1.35, HBA 7, HBD 1, PSA 72.65, QED 0.81
Compound (SMILES): c1ncc(-c2cc(CCN3CCOCC3)no2)cc1OC[C@@H]1CCCN1
InChIKey: OLOFNTFJYWPNBX-KRWDZBQOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR expressed in human SH-EP1 cells assessed as stimulation of 86Rb+ efflux preincubated for 10 mins by liquid scintillation counting
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 358.44, ALogP 1.74, HBA 7, HBD 1, PSA 72.65, QED 0.81
Compound (SMILES): CCNC(=O)OCCc1cc(-c2cncc(OC[C@@H]3CCN3)c2)on1
InChIKey: RBLSIFSCIAMBSU-AWEZNQCLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in human SH-EP1 cells assessed as inhibition of 86Rb+ efflux preincubated for 10 mins by liquid scintillation counting
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 346.39, ALogP 1.77, HBA 7, HBD 2, PSA 98.51, QED 0.75
Compound (SMILES): CCNC(=O)OCCc1cc(-c2cncc(OC[C@@H]3CCCN3)c2)on1
InChIKey: WYJACLVBUWRJLU-HNNXBMFYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR expressed in human SH-EP1 cells assessed as stimulation of 86Rb+ efflux preincubated for 10 mins by liquid scintillation counting
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 360.41, ALogP 2.16, HBA 7, HBD 2, PSA 98.51, QED 0.74
Compound (SMILES): COc1cc(C(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)ccn1
InChIKey: OBUFHLXWKKVZEG-VFYYNSAKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]DPN from kappa opioid receptor expressed in CHO cells after 1 hr
Measurement: Ki = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 477.56, ALogP 2.16, HBA 7, HBD 3, PSA 104.15, QED 0.61
Compound (SMILES): COc1cnccc1C(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: XQHYYYJKKZCRGF-PWRWGUARSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]DPN from kappa opioid receptor expressed in CHO cells after 1 hr
Measurement: Ki = 4.28 nM (pChEMBL 8.369999885559082)
Descriptors: MW 477.56, ALogP 2.16, HBA 7, HBD 3, PSA 104.15, QED 0.61