lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2nsc(C)c2C(=O)/N=C(\N)NCc2cc(C)c(NC(=O)CNCc3ccccc3)c(Cl)c2)cc1
InChIKey: GGMRHOZXCIWUMQ-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 = 10 nM (pChEMBL 8)
Descriptors: MW 591.14, ALogP 5.06, HBA 6, HBD 4, PSA 130.73, QED 0.15
Compound (SMILES): CCNCC(=O)Nc1c(Cl)cc(CN/C(N)=N/C(=O)c2c(-c3ccc(OC)cc3)nsc2C)cc1Cl
InChIKey: BXIPBXZWXSYZNQ-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 = 10 nM (pChEMBL 8)
Descriptors: MW 549.48, ALogP 4.23, HBA 6, HBD 4, PSA 130.73, QED 0.23
Compound (SMILES): CCNCC(=O)Nc1c(C)cc(CN/C(N)=N/C(=O)c2c(-c3ccc(OC)cc3)nsc2C)cc1Cl
InChIKey: CFOOPZRWMSOYBL-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 529.07, ALogP 3.88, HBA 6, HBD 4, PSA 130.73, QED 0.24
Compound (SMILES): COc1ccc(-c2nsc(C)c2C(=O)/N=C(\N)NCc2cc(Cl)c(NC(=O)CN3CCC3)c(Cl)c2)cc1
InChIKey: ONJQQUAGPQLJGS-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 absence of tariquidar
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 561.5, ALogP 4.32, 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)CN3CCC3)c(Cl)c2)cc1
InChIKey: MAZOCELXDHAJLH-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 absence of tariquidar
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 541.08, ALogP 3.98, HBA 6, HBD 3, PSA 121.94, QED 0.29
Compound (SMILES): COc1ccc(-c2nsc(C)c2C(=O)/N=C(\N)NCc2cc(Cl)c(N)c(Cl)c2)cc1
InChIKey: DPJQBOWFYJTIJB-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 absence of tariquidar
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 464.38, ALogP 4.26, HBA 5, HBD 3, PSA 115.62, QED 0.3
Compound (SMILES): COc1ccc(-c2noc(C)c2C(=O)/N=C(\N)NCc2cc(Cl)c(NC(C)=O)c(Cl)c2)cc1
InChIKey: RVCUSTQTVJCVFB-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 = 10 nM (pChEMBL 8)
Descriptors: MW 490.35, ALogP 4.17, HBA 5, HBD 3, PSA 131.84, QED 0.35
Compound (SMILES): COc1ccc(-c2nsc(C)c2C(=O)/N=C(\N)NCc2cc(Cl)c(NC(C)=O)c(Cl)c2)cc1
InChIKey: LMPLDVJAORQVGC-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 absence of tariquidar
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 506.42, ALogP 4.64, HBA 5, HBD 3, PSA 118.7, QED 0.33
Compound (SMILES): COc1ccc(-c2nsc(C)c2C(=O)/N=C(\N)NCc2cc(C)c(NC(C)=O)c(Cl)c2)cc1
InChIKey: MQPJKTGBSCCWTI-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 486, ALogP 4.29, HBA 5, HBD 3, PSA 118.7, QED 0.35
Compound (SMILES): CCC(=O)Nc1c(C)cc(CN/C(N)=N/C(=O)c2c(-c3ccc(OC)cc3)noc2C)cc1Cl
InChIKey: CSOJVPCWKCFAKG-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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 483.96, ALogP 4.21, HBA 5, HBD 3, PSA 131.84, QED 0.34
Compound (SMILES): COc1ccc(-c2nsc(C)c2C(=O)/N=C(\N)NCc2cc(C)c(NC(=O)c3ccccc3)c(Cl)c2)cc1
InChIKey: DJNMPKFSHFXPHO-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 548.07, ALogP 5.59, HBA 5, HBD 3, PSA 118.7, QED 0.21
Compound (SMILES): COc1ccc(-c2noc(C)c2C(=O)/N=C(\N)NCc2cc(Cl)c(NC(=O)CSC)c(Cl)c2)cc1
InChIKey: YZSRWTQQLXUGES-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 536.44, ALogP 4.51, HBA 6, HBD 3, PSA 131.84, QED 0.28
Compound (SMILES): COc1ccc(-c2noc(C)c2C(=O)/N=C(\N)NCc2cc(C)c(NC(=O)CCSC)c(Cl)c2)cc1
InChIKey: QETXERJRYHVIOE-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 530.05, ALogP 4.56, HBA 6, HBD 3, PSA 131.84, QED 0.27
Compound (SMILES): COc1ccc(-c2noc(C)c2C(=O)/N=C(\N)NCc2cc(Cl)c(NC(=O)CS(C)(=O)=O)c(Cl)c2)cc1
InChIKey: KTCHVMAKPPIYNP-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 568.44, ALogP 3.19, HBA 7, HBD 3, PSA 165.98, QED 0.27
Compound (SMILES): COc1ccc(-c2noc(C)c2C(=O)/N=C(\N)NCc2cc(Cl)c(NC(=O)C3CC3)c(Cl)c2)cc1
InChIKey: QDSFQXRCJWLPJD-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 516.39, ALogP 4.56, HBA 5, HBD 3, PSA 131.84, QED 0.31
Compound (SMILES): COc1ccc(-c2noc(C)c2C(=O)/N=C(\N)NCc2cc(C)c(NC(=O)C3CC3)c(Cl)c2)cc1
InChIKey: VEWKAMQFMAYRIS-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 495.97, ALogP 4.21, HBA 5, HBD 3, PSA 131.84, QED 0.33
Compound (SMILES): COc1ccc(-c2noc(C)c2C(=O)/N=C(\N)NCc2cc(C)c(NC(=O)c3ccco3)c(Cl)c2)cc1
InChIKey: OTJYEIDSJZEFPN-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 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 521.96, ALogP 4.71, HBA 6, HBD 3, PSA 144.98, QED 0.23
Compound (SMILES): COc1ccc(-c2noc(C)c2C(=O)/N=C(\N)NCc2cc(Cl)c(NC(=O)CN(C)C)c(Cl)c2)cc1
InChIKey: NJKMPHIKUZCXJS-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 533.42, ALogP 3.71, HBA 6, HBD 3, PSA 135.08, QED 0.29
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: Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
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: Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
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: Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells
Measurement: Ki = 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: Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 611.56, ALogP 5.41, HBA 6, HBD 4, PSA 130.73, QED 0.14
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 absence of tariquidar
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 433.3, ALogP 4.21, HBA 4, HBD 2, PSA 102.74, 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: Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 449.36, ALogP 4.68, HBA 4, HBD 2, PSA 89.6, QED 0.44
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: 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 = 26000 nM (pChEMBL 4.579999923706055)
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 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 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 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
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 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
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: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 V617F mutant in human SET2 cells assessed as reduction in STAT5 phosphorylation
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
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 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
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 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
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 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
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: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 V617F mutant in human SET2 cells assessed as reduction in STAT5 phosphorylation
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
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 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
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: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 V617F mutant in human SET2 cells assessed as reduction in STAT5 phosphorylation
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
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: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of purified JAK2 incubated for 30 mins
Measurement: Ki = 31.9 nM (pChEMBL 7.5)
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: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 V617F mutant in human SET2 cells assessed as reduction in STAT5 phosphorylation
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
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: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 V617F mutant in human SET2 cells assessed as reduction in STAT5 phosphorylation
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 384.85, ALogP 3.65, HBA 7, HBD 2, PSA 98.2, QED 0.56
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 purified JAK2 incubated for 30 mins
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 346.39, ALogP 3, HBA 6, HBD 1, PSA 77.11, QED 0.62
Compound (SMILES): CCc1cc(O)c(Oc2ccc(C(N)=O)cc2F)cc1F
InChIKey: QUHARGDBJJUOEB-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of Escherichia coli FabI in the presence of NADH using crotonyl CoA as substrate by measuring NADH consumption rate
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 293.27, ALogP 3.12, HBA 3, HBD 2, PSA 72.55, QED 0.91
Compound (SMILES): OCCc1cc(-c2cncc(OC[C@@H]3CCCN3)c2)on1
InChIKey: AZBCGDLXFUVTPO-ZDUSSCGKSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Antagonist activity at human alpha1beta1gammadelta nAChR expressed in human TE671/RD cells assessed as inhibition of 86Rb+ efflux preincubated for 10 mins by liquid scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
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: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Antagonist activity at human alpha1beta1gammadelta nAChR expressed in human TE671/RD cells assessed as inhibition of 86Rb+ efflux preincubated for 10 mins by liquid scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
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: 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 = 97.72 nM (pChEMBL 7.010000228881836)
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: 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 = 95.5 nM (pChEMBL 7.019999980926514)
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: 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 = 66.07 nM (pChEMBL 7.179999828338623)
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: 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 = 38.02 nM (pChEMBL 7.420000076293945)
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: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Antagonist activity at human alpha1beta1gammadelta nAChR expressed in human TE671/RD cells assessed as inhibition of 86Rb+ efflux preincubated for 10 mins by liquid scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
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: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Antagonist activity at human alpha1beta1gammadelta nAChR expressed in human TE671/RD cells assessed as inhibition of 86Rb+ efflux preincubated for 10 mins by liquid scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
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: 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 = 28.18 nM (pChEMBL 7.550000190734863)
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: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Antagonist activity at human alpha1beta1gammadelta nAChR expressed in human TE671/RD cells assessed as inhibition of 86Rb+ efflux preincubated for 10 mins by liquid scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]-GTP-gammaS binding
Measurement: EC50 = 7.89 nM (pChEMBL 8.100000381469727)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]NTI from delta opioid receptor expressed in CHO cells after 1 hr
Measurement: Ki = 103.9 nM (pChEMBL 6.980000019073486)
Descriptors: MW 477.56, ALogP 2.16, HBA 7, HBD 3, PSA 104.15, QED 0.61
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccnnc1
InChIKey: UVRCIWIYURYENI-SZSHLTAVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]-GTP-gammaS binding
Measurement: EC50 = 28.3 nM (pChEMBL 7.550000190734863)
Descriptors: MW 448.52, ALogP 1.54, HBA 7, HBD 3, PSA 107.81, QED 0.65
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccncn1
InChIKey: JMTLZAXUTRWYOQ-QODBOBSJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]-GTP-gammaS binding
Measurement: EC50 = 7.49 nM (pChEMBL 8.130000114440918)
Descriptors: MW 448.52, ALogP 1.54, HBA 7, HBD 3, PSA 107.81, QED 0.65
Compound (SMILES): O=C(NO)c1cccc(-c2cn(CSc3ccccc3)nn2)c1
InChIKey: DORPIZJGSLWDIY-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 by fluorometric assay
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 326.38, ALogP 2.81, HBA 6, HBD 2, PSA 80.04, QED 0.43
Compound (SMILES): O=C(NO)c1cccc(-c2cn(CCc3ccsc3)nn2)c1
InChIKey: AIOBOFRJLHUCLQ-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 314.37, ALogP 2.37, HBA 6, HBD 2, PSA 80.04, QED 0.56
Compound (SMILES): O=C(NO)c1cccc(-c2cn(CCc3ccccc3)nn2)c1
InChIKey: HWLOIPFPGVBJBC-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 308.34, ALogP 2.31, HBA 5, HBD 2, PSA 80.04, QED 0.56
Compound (SMILES): O=C(NO)c1cccc(-c2cn(Cc3ccccc3)nn2)c1
InChIKey: NMOSUYKJZIGNFZ-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 by fluorometric assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 294.31, ALogP 2.11, HBA 5, HBD 2, PSA 80.04, QED 0.57
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4nc(Nc5ccccc5)n(C)c4n3)cc2)CC1
InChIKey: ZZSYRUGQSJWOAC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition Assay: The object of this assay was to test the inventive compounds for the kinase inhibitory activity in vitro. In this assay, an isotopic labeling method was used to label the gamma phosphate group on ATP. EGFR (including wild type, L858R mutant type and L858R/T790M double mutant type), VEGFR2, ALK, BTK, c-KIT, c-SRC, MET, PDGFRalpha and FLT3 kinases were tested in vitro for the activity inhibition. Staurosporine was used as a reference molecule (or referred to as a positive control). The kinase inhibitory activities of the tested compounds were expressed in the IC50 value (half inhibition concentration) or the kinase activity inhibitory rate by the tested compounds at 10 uM. The IC50 value can be obtained by the calculation of the inhibitory rates at a series of different concentrations of the tested compounds. 1. Materials:  20mM 3-(N-morpholinyl)propylsulfonic acid (MOPS);  1mM Ethylenediaminetetraacetic acid (EDTA);  0.01% Polyethylene glycol lauryl ether (Brij-35).
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 414.52, ALogP 3.6, HBA 8, HBD 2, PSA 74.14, QED 0.52
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4nc(Nc5ccccc5)n(C5CC5)c4n3)cc2)CC1
InChIKey: WABPITVYBFPGOY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition Assay: The object of this assay was to test the inventive compounds for the kinase inhibitory activity in vitro. In this assay, an isotopic labeling method was used to label the gamma phosphate group on ATP. EGFR (including wild type, L858R mutant type and L858R/T790M double mutant type), VEGFR2, ALK, BTK, c-KIT, c-SRC, MET, PDGFRalpha and FLT3 kinases were tested in vitro for the activity inhibition. Staurosporine was used as a reference molecule (or referred to as a positive control). The kinase inhibitory activities of the tested compounds were expressed in the IC50 value (half inhibition concentration) or the kinase activity inhibitory rate by the tested compounds at 10 uM. The IC50 value can be obtained by the calculation of the inhibitory rates at a series of different concentrations of the tested compounds. 1. Materials:  20mM 3-(N-morpholinyl)propylsulfonic acid (MOPS);  1mM Ethylenediaminetetraacetic acid (EDTA);  0.01% Polyethylene glycol lauryl ether (Brij-35).
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 440.56, ALogP 4.4, HBA 8, HBD 2, PSA 74.14, QED 0.46
Compound (SMILES): CC(C)n1c(Nc2ccccc2)nc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21
InChIKey: BJQHKZQCLPRNHN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition Assay: The object of this assay was to test the inventive compounds for the kinase inhibitory activity in vitro. In this assay, an isotopic labeling method was used to label the gamma phosphate group on ATP. EGFR (including wild type, L858R mutant type and L858R/T790M double mutant type), VEGFR2, ALK, BTK, c-KIT, c-SRC, MET, PDGFRalpha and FLT3 kinases were tested in vitro for the activity inhibition. Staurosporine was used as a reference molecule (or referred to as a positive control). The kinase inhibitory activities of the tested compounds were expressed in the IC50 value (half inhibition concentration) or the kinase activity inhibitory rate by the tested compounds at 10 uM. The IC50 value can be obtained by the calculation of the inhibitory rates at a series of different concentrations of the tested compounds. 1. Materials:  20mM 3-(N-morpholinyl)propylsulfonic acid (MOPS);  1mM Ethylenediaminetetraacetic acid (EDTA);  0.01% Polyethylene glycol lauryl ether (Brij-35).
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 442.57, ALogP 4.65, HBA 8, HBD 2, PSA 74.14, QED 0.45
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4nc(Nc5ccccc5)n(C5CCCC5)c4n3)cc2)CC1
InChIKey: QPOURHROVVCOHC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human NCI-H1975 cells assessed as reduction in AKT phosphorylation incubated for 8 hrs by Western blotting method
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 468.61, ALogP 5.18, HBA 8, HBD 2, PSA 74.14, QED 0.4
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4nc(Nc5ccccc5)[nH]c4n3)cc2)CC1
InChIKey: FKSOXOHTTFKOQL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant
Measurement: IC50 = 978 nM (pChEMBL 6.010000228881836)
Descriptors: MW 400.49, ALogP 3.59, HBA 7, HBD 3, PSA 85, QED 0.47
Compound (SMILES): Cc1nc(C)c(-c2ccc(C34CCC(C(=O)O)(CC3)CC4)cc2)nc1C(N)=O
InChIKey: NEDBHMQQFZHPAR-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in Sf9 cells by liquid scintillography
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 379.46, ALogP 3.54, HBA 4, HBD 2, PSA 106.17, QED 0.85
Compound (SMILES): Cc1ncc(C(N)=S)nc1-c1ccc([C@H]2CC[C@H](CC(=O)O)CC2)cc1
InChIKey: LSWLEONMEQFWJB-HDJSIYSDSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human ACAT1 by liquid scintillography
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 369.49, ALogP 3.83, HBA 4, HBD 2, PSA 89.1, QED 0.78
Compound (SMILES): Nc1nnc(CCSCCc2nnc(NC(=O)Cc3ccccc3)s2)s1
InChIKey: SWXIKLMDWGQGKU-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of human kidney glutaminase (124 to 669) using L-[3H]-glutamine as substrate after 45 mins by GLS assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 406.56, ALogP 2.67, HBA 9, HBD 2, PSA 106.68, QED 0.53
Compound (SMILES): Nc1nnc(CCCCc2nnc(NC(=O)Cc3ccccc3)s2)s1
InChIKey: CDZSRJONOQIGDJ-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of human KGA preincubated for 15 to 30 mins followed by substrate addition and measured after 3 to 4 hrs by GDH-EZMTT reagent-based GDH coupled assay
Measurement: IC50 > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 374.5, ALogP 2.72, HBA 8, HBD 2, PSA 106.68, QED 0.59
Compound (SMILES): N[C@@H]1c2cccnc2[C@H](OC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)CC[C@H]1c1cccc(F)c1F
InChIKey: KRNAOFGYEFKHPB-ANJVHQHFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 using benzoylresorufin as substrate after 45 mins by fluorescence assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 534.57, ALogP 4.49, HBA 7, HBD 2, PSA 119.13, QED 0.37
Compound (SMILES): CCN(CC)CCSc1nnc(COc2ccc3c(C)cc(=O)oc3c2)s1
InChIKey: NGEASUDJSWXSJE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain MAOA using kinuramine as substrate preincubated for 30 mins prior to substrate addition measured after 30 mins by fluorometric assay
Measurement: Ki = 0.0101 nM (pChEMBL 11)
Descriptors: MW 405.55, ALogP 3.97, HBA 8, HBD 0, PSA 68.46, QED 0.39
Compound (SMILES): Cc1c(CCC(=O)O)c(=O)oc2c(C)c(OCc3ccccc3)ccc12
InChIKey: NATYKOYUMSKHQE-UHFFFAOYSA-N
Target: Chloride anion exchanger (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVC8
Assay: Inhibition of mouse Slc26a3 transfected in rat FRT cells preincubated with forskolin, 8-Br-cGMP and PMA and measured by fluorescence assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 352.39, ALogP 4.01, HBA 4, HBD 1, PSA 76.74, QED 0.68
Compound (SMILES): Cc1cc(N)n2nc(SCc3ccc(Cl)c(Cl)c3)nc2n1
InChIKey: LLBSOWOAHICADG-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum dihydrofolate dehydrogenase expressed in Escherichia coli BL21(DE3) using dihydrofolate as substrate by DCIP-based colorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.24, ALogP 3.61, HBA 6, HBD 1, PSA 69.1, QED 0.74
Compound (SMILES): Cc1cc(NCc2ccccc2)n2nc(SCc3ccccc3)nc2n1
InChIKey: RHTFTAGOSDAVSZ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum dihydrofolate dehydrogenase expressed in Escherichia coli BL21(DE3) using dihydrofolate as substrate by DCIP-based colorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 361.47, ALogP 4.34, HBA 6, HBD 1, PSA 55.11, QED 0.52
Compound (SMILES): Cc1cc(O)n2nc(SCc3cccc(Cl)c3)nc2n1
InChIKey: BREFQHHKHCSFTB-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum dihydrofolate dehydrogenase expressed in Escherichia coli BL21(DE3) using dihydrofolate as substrate by DCIP-based colorimetric analysis
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 306.78, ALogP 3.08, HBA 6, HBD 1, PSA 63.31, QED 0.75
Compound (SMILES): COc1cc(Nc2cccc3c2nc(-c2ccc(F)cc2)n3C)cnc1-n1cnc(C)c1
InChIKey: IPLJMLVASBJBRO-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 428.47, ALogP 5.02, HBA 7, HBD 1, PSA 69.79, QED 0.43
Compound (SMILES): Cc1cn(-c2ccc(Nc3cccc4c3nc(-c3ccc(F)cc3)n4C)nc2)cn1
InChIKey: SBMTYDPNLHAVKD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 398.45, ALogP 5.01, HBA 6, HBD 1, PSA 60.56, QED 0.46
Compound (SMILES): Cc1cn(-c2ccc(Nc3cccc4c3nc(-c3ccc(F)cc3)n4C)cn2)cn1
InChIKey: XZGMRTZEDNSSBH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 398.45, ALogP 5.01, HBA 6, HBD 1, PSA 60.56, QED 0.46
Compound (SMILES): Cc1cn(-c2ccc(Nc3cccc4c3nc(-c3ccc(F)cc3)n4C)cc2F)cn1
InChIKey: XFFCCMXGPAYYCB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 415.45, ALogP 5.76, HBA 5, HBD 1, PSA 47.67, QED 0.41
Compound (SMILES): CC1(C)CN(CC/C=C2/c3cc(C(=O)O)ccc3OCc3ncccc32)C[C@H](c2ccc(Cl)cc2)[C@H]1O
InChIKey: QKMUXXQVPOBBPT-VQMMKQGYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity to CCR5
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 519.04, ALogP 5.63, HBA 5, HBD 2, PSA 82.89, QED 0.45
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2cc[n+]([O-])cc2)cc1
InChIKey: JRWROCIMSDXGOZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity at CCR9 receptor (unknown origin) assessed as inhibition of TECK-induced calcium mobilization incubated for 10 mins prior to TECK induction
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 444.94, ALogP 4.3, HBA 4, HBD 1, PSA 90.18, QED 0.36
Compound (SMILES): O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCNCC2)c1O)Nc1cccc(F)c1Cl
InChIKey: YQYFEGTYCUQBEI-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 assessed as inhibition of neutrophil CD11b up-regulation
Measurement: IC50 = 260.7 nM (pChEMBL 6.579999923706055)
Descriptors: MW 463.32, ALogP 3.08, HBA 5, HBD 4, PSA 110.77, QED 0.52
Compound (SMILES): Cc1ccc(C(=O)N2CCC(=CC(=O)N[C@@H]3CCN(Cc4ccc5cc(F)ccc5c4)C3)CC2)nn1
InChIKey: OIXSYJAHIPQFMO-RUZDIDTESA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at human CCR3 assessed as inhibition of CCL11-induced calcium influx by cell based assay
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 487.58, ALogP 3.63, HBA 5, HBD 1, PSA 78.43, QED 0.56
Compound (SMILES): O=C(O)Cc1ccc2c(c1)/C(=C/CN1CCCC(Cc3ccccc3)C1)c1ccccc1CO2
InChIKey: DFOFEBXXZMVAGG-MZJWZYIUSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity to TXA2 receptor receptor
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 453.58, ALogP 5.59, HBA 3, HBD 1, PSA 49.77, QED 0.53
Compound (SMILES): C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CNC(C)(C)C)c4ccc(C(F)(F)F)c(F)c4)CC3)c21
InChIKey: OSDYJCFGRBVWAT-WRWLIDTKSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Competitive inhibition of wild-type full-length amino-terminal polyhistidine-tagged human Akt1 expressed in recombinant baculovirus system using fluorescence labeled substrate after 60 mins by fluorescence polarization assay in presence of ATP
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 523.58, ALogP 4, HBA 6, HBD 2, PSA 81.59, QED 0.58
Compound (SMILES): C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CNC(C)(C)CO)c4ccc(C(F)(F)F)c(F)c4)CC3)c21
InChIKey: JVKUGJVIBUMCFL-WRWLIDTKSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Competitive inhibition of wild-type full-length amino-terminal polyhistidine-tagged human Akt1 expressed in recombinant baculovirus system using fluorescence labeled substrate after 60 mins by fluorescence polarization assay in presence of ATP
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 539.57, ALogP 2.97, HBA 7, HBD 3, PSA 101.82, QED 0.47
Compound (SMILES): NC(=O)C1CCN(C(=O)c2ccc(NCc3cnc4nc(N)nc(N)c4n3)cc2)CC1
InChIKey: LMKXBYYGJWCTTQ-UHFFFAOYSA-N
Target: Pteridine reductase 1 (SINGLE PROTEIN), Leishmania major
UniProt: Q01782
Assay: Inhibition of Leishmania major PTR1 by spectrophotometric assay
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 421.47, ALogP 0.53, HBA 9, HBD 4, PSA 179.03, QED 0.46
Compound (SMILES): COC(=O)C1CCN(C(=O)c2ccc(NCc3cnc4nc(N)nc(N)c4n3)cn2)CC1
InChIKey: KIZAIPYPBOOMIP-UHFFFAOYSA-N
Target: Pteridine reductase, putative (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q581W1
Assay: Inhibition of recombinant Trypanosoma brucei PTR1 expressed in Escherichia coli BL21 (DE3) cells using H2B as substrate in presence of cytochrome c and NADPH by envision multilabel reader
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 437.46, ALogP 0.62, HBA 11, HBD 3, PSA 175.13, QED 0.48
Compound (SMILES): COC(=O)C1CCN(C(=O)c2ccc(N(CCO)Cc3cnc4nc(N)nc(N)c4n3)cc2)CC1
InChIKey: JFXCDKAYLSVCHK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR by spectrophotometric analysis
Measurement: Ki = 4330 nM (pChEMBL 5.360000133514404)
Descriptors: MW 480.53, ALogP 0.61, HBA 11, HBD 3, PSA 173.68, QED 0.4
Compound (SMILES): CCc1ccc(NCc2cnc3nc(N)nc(N)c3n2)cc1C(=O)N1CCC(C(=O)OC)CC1
InChIKey: PKSDTUKOOGTHBT-UHFFFAOYSA-N
Target: Pteridine reductase 1 (SINGLE PROTEIN), Leishmania major
UniProt: Q01782
Assay: Inhibition of Leishmania major PTR1 by spectrophotometric assay
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 464.53, ALogP 1.78, HBA 10, HBD 3, PSA 162.24, QED 0.46
Compound (SMILES): Nc1nc(N)c2nc(CNc3ccc(C(=O)N4CCC(C(=O)O)CC4)cc3)cnc2n1
InChIKey: BRALFIYXTYQKRH-UHFFFAOYSA-N
Target: Pteridine reductase 1 (SINGLE PROTEIN), Leishmania major
UniProt: Q01782
Assay: Inhibition of Leishmania major PTR1 by spectrophotometric assay
Measurement: Ki = 4170 nM (pChEMBL 5.380000114440918)
Descriptors: MW 422.45, ALogP 1.13, HBA 9, HBD 4, PSA 173.24, QED 0.47
Compound (SMILES): COC(C)(C)c1cc2nc(-c3cnc(N)nc3)nc(N3CCOCC3)c2s1
InChIKey: BRCOIQMZYMWNIS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR (1360 to 2549 amino acids) assessed as reduction in phosphorylation of (GFP)-4-EBP1 after 30 mins by FRET assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 386.48, ALogP 2.45, HBA 9, HBD 1, PSA 99.28, QED 0.73
Compound (SMILES): COC1(c2sc3c(N4CCOCC4)nc(-c4cnc(N)nc4)nc3c2C)COC1
InChIKey: XOZLHJMDLKDZAL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR (1360 to 2549 amino acids) assessed as reduction in phosphorylation of (GFP)-4-EBP1 after 30 mins by FRET assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 414.49, ALogP 1.75, HBA 10, HBD 1, PSA 108.51, QED 0.68
Compound (SMILES): C/C(=N\O)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c1
InChIKey: NVJOGFOHISBAHG-SSDVNMTOSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia coli assessed as production of NADH incubated for 5 mins by fluorescence based assay
Measurement: IC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 390.83, ALogP 4.5, HBA 5, HBD 3, PSA 116.86, QED 0.3
Compound (SMILES): C/C(=N\O)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)c(C(N)=O)c2)c1
InChIKey: NRJRCKIOCQMNMC-BHGWPJFGSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia coli assessed as production of NADH incubated for 5 mins by fluorescence based assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 388.86, ALogP 3.69, HBA 4, HBD 4, PSA 116.81, QED 0.36
Compound (SMILES): C/C(=N\O)c1cccc(C(C)(C)NC(=O)Nc2ccc3ccccc3c2)c1
InChIKey: AFAJOMGRNOVMMO-MFKUBSTISA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia coli assessed as production of NADH incubated for 5 mins by fluorescence based assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 361.45, ALogP 5.09, HBA 3, HBD 3, PSA 73.72, QED 0.34
Compound (SMILES): C/C(=N\O)c1cccc(C(C)(C)NC(=O)Nc2ccc3cccnc3c2)c1
InChIKey: KKKTYCDDJCZBJH-AFUMVMLFSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia coli assessed as production of NADH incubated for 5 mins by fluorescence based assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 362.43, ALogP 4.49, HBA 4, HBD 3, PSA 86.61, QED 0.36
Compound (SMILES): CO/N=C(\C)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1
InChIKey: JWOVCCOMDVBTGP-KKMKTNMSSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia coli assessed as production of NADH incubated for 5 mins by fluorescence based assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 427.85, ALogP 5.79, HBA 3, HBD 2, PSA 62.72, QED 0.47
Compound (SMILES): CO/N=C(\C)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)c(C(N)=O)c2)c1
InChIKey: WXGRHLURVURBAO-BRJLIKDPSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia coli assessed as production of NADH incubated for 5 mins by fluorescence based assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 402.88, ALogP 3.87, HBA 4, HBD 3, PSA 105.81, QED 0.5
Compound (SMILES): CO/N=C(\C)c1cccc(C(C)(C)NC(=O)Nc2ccc3ccccc3c2)c1
InChIKey: UTPHQVHYYWPKCH-WGOQTCKBSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia coli assessed as production of NADH incubated for 5 mins by fluorescence based assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 375.47, ALogP 5.27, HBA 3, HBD 2, PSA 62.72, QED 0.47
Compound (SMILES): C/C(=N\OCCN)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c1
InChIKey: MAIRRISEQUGPIE-DHRITJCHSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia coli assessed as production of NADH incubated for 5 mins by fluorescence based assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 433.9, ALogP 4, HBA 6, HBD 3, PSA 131.88, QED 0.25
Compound (SMILES): C=C(C)c1cccc(C(C)(C)NC(=O)Nc2cccc3ccccc23)c1
InChIKey: JAXPZBLWDWWNRK-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia coli assessed as production of NADH incubated for 5 mins by fluorescence based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 344.46, ALogP 5.93, HBA 1, HBD 2, PSA 41.13, QED 0.6
Compound (SMILES): C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc3ncccc3c2)c1
InChIKey: HSVMDVBLVIVBJB-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia coli assessed as production of NADH in presence of 0.05% fatty acid free BSA incubated for 5 mins by fluorescence based assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 345.45, ALogP 5.32, HBA 2, HBD 2, PSA 54.02, QED 0.67
Compound (SMILES): C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc3cccnc3c2)c1
InChIKey: JLXUUGWMXGRFPB-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia coli assessed as production of NADH in presence of 0.05% fatty acid free BSA incubated for 5 mins by fluorescence based assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 345.45, ALogP 5.32, HBA 2, HBD 2, PSA 54.02, QED 0.67
Compound (SMILES): C=C(C)c1cccc(C(C)(C)NC(=O)Nc2cnc3ccccc3c2)c1
InChIKey: BQFJQQLFAQDPPT-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia coli assessed as production of NADH in presence of 0.05% fatty acid free BSA incubated for 5 mins by fluorescence based assay
Measurement: IC50 = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 345.45, ALogP 5.32, HBA 2, HBD 2, PSA 54.02, QED 0.67
Compound (SMILES): C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc3ccccc3n2)c1
InChIKey: ZSXBOBMHHCDESR-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia coli assessed as production of NADH in presence of 0.05% fatty acid free BSA incubated for 5 mins by fluorescence based assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 345.45, ALogP 5.32, HBA 2, HBD 2, PSA 54.02, QED 0.67