lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Fc1ccc(-c2nn(-c3ccccc3)cc2/C=N/OCc2ccccc2)cc1
InChIKey: LONGQLWPACDLAV-MFKUBSTISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHG7
Assay: Inhibition of PI3K-gamma in mouse lymph node cells assessed as inhibition of ConA-stimulated T cell proliferation
Measurement: IC50 = 17570 nM (pChEMBL 4.75)
Descriptors: MW 371.42, ALogP 5.23, HBA 4, HBD 0, PSA 39.41, QED 0.34
Compound (SMILES): Fc1ccc(-c2nn(-c3ccccc3)cc2/C=N/OCc2ccccc2F)cc1
InChIKey: UQMGPSMXQKYQKT-VULFUBBASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHG7
Assay: Inhibition of PI3K-gamma in mouse lymph node cells assessed as inhibition of ConA-stimulated T cell proliferation
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 389.41, ALogP 5.37, HBA 4, HBD 0, PSA 39.41, QED 0.33
Compound (SMILES): Fc1ccc(-c2nn(-c3ccccc3)cc2/C=N/OCc2ccccc2Cl)cc1
InChIKey: NUJFODZUXWXAHL-VULFUBBASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHG7
Assay: Inhibition of PI3K-gamma in mouse lymph node cells assessed as inhibition of ConA-stimulated T cell proliferation
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 405.86, ALogP 5.88, HBA 4, HBD 0, PSA 39.41, QED 0.3
Compound (SMILES): Fc1ccc(-c2nn(-c3ccccc3)cc2/C=N/OCc2ccc(Cl)cc2Cl)cc1
InChIKey: SHDGUODFSHEROS-UVHMKAGCSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHG7
Assay: Inhibition of PI3K-gamma in mouse lymph node cells assessed as inhibition of ConA-stimulated T cell proliferation
Measurement: IC50 = 7220 nM (pChEMBL 5.139999866485596)
Descriptors: MW 440.31, ALogP 6.54, HBA 4, HBD 0, PSA 39.41, QED 0.25
Compound (SMILES): Clc1ccc(-c2nn(-c3ccccc3)cc2/C=N/OCc2ccccc2)cc1
InChIKey: FMACRXFBAPVPLH-MFKUBSTISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHG7
Assay: Inhibition of PI3K-gamma in mouse lymph node cells assessed as inhibition of ConA-stimulated T cell proliferation
Measurement: IC50 = 18450 nM (pChEMBL 4.730000019073486)
Descriptors: MW 387.87, ALogP 5.74, HBA 4, HBD 0, PSA 39.41, QED 0.31
Compound (SMILES): Fc1ccccc1CO/N=C/c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
InChIKey: PJNGAFLSXJLTLQ-VULFUBBASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHG7
Assay: Inhibition of PI3K-gamma in mouse lymph node cells assessed as inhibition of ConA-stimulated T cell proliferation
Measurement: IC50 = 8030 nM (pChEMBL 5.090000152587891)
Descriptors: MW 405.86, ALogP 5.88, HBA 4, HBD 0, PSA 39.41, QED 0.3
Compound (SMILES): Clc1ccc(-c2nn(-c3ccccc3)cc2/C=N/OCc2ccccc2Cl)cc1
InChIKey: AQKRWPXBZXWWOA-VULFUBBASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHG7
Assay: Inhibition of PI3K-gamma in mouse lymph node cells assessed as inhibition of ConA-stimulated T cell proliferation
Measurement: IC50 = 9080 nM (pChEMBL 5.039999961853027)
Descriptors: MW 422.32, ALogP 6.4, HBA 4, HBD 0, PSA 39.41, QED 0.27
Compound (SMILES): Clc1ccc(-c2nn(-c3ccccc3)cc2/C=N/OCc2ccc(Cl)cc2Cl)cc1
InChIKey: PMHKAOWSPFYZOS-UVHMKAGCSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHG7
Assay: Inhibition of PI3K-gamma in mouse lymph node cells assessed as inhibition of ConA-stimulated T cell proliferation
Measurement: IC50 = 10760 nM (pChEMBL 4.96999979019165)
Descriptors: MW 456.76, ALogP 7.05, HBA 4, HBD 0, PSA 39.41, QED 0.23
Compound (SMILES): CCC(C)Oc1ccccc1CNC(=O)[C@@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)[C@@H](C)CC
InChIKey: JXEROGFKOZXVRH-IIAACTKASA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Antagonist activity at PAR2 in human HT-29 cells assessed as inhibition of 2f-LIGRLO-NH2-induced ca2+ release preincubated for 15 mins measured after 1 hr by FLIPR assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 540.71, ALogP 4.77, HBA 6, HBD 3, PSA 122.56, QED 0.32
Compound (SMILES): C[C@]12CCC(=O)C=C1C[C@@H](Sc1ccc(Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc1)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: PRSDGQSWSXLXPQ-VKNXJQINSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes by Lineweaver- Burk plots analysis in presence of 4-androstene-3,17-dione
Measurement: Ki = 24.1 nM (pChEMBL 7.619999885559082)
Descriptors: MW 575.69, ALogP 7.42, HBA 8, HBD 1, PSA 132.45, QED 0.28
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)Nc3ccc(S[C@@H]4CC5=CC(=O)CC[C@]5(C)[C@H]5CC[C@]6(C)C(=O)CC[C@H]6[C@H]45)cc3)cccc12
InChIKey: BQNTUGPRWVRAJU-WCXLMNMJSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes by Lineweaver- Burk plots analysis in presence of 4-androstene-3,17-dione
Measurement: Ki = 24.1 nM (pChEMBL 7.619999885559082)
Descriptors: MW 642.89, ALogP 7.88, HBA 6, HBD 1, PSA 83.55, QED 0.29
Compound (SMILES): C[C@]12CCC(=O)C=C1C[C@@H](Sc1cccc3ccccc13)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: DHWYIQYRECRFKF-NJNQSYOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes by Lineweaver- Burk plots analysis in presence of 4-androstene-3,17-dione
Measurement: Ki = 24.1 nM (pChEMBL 7.619999885559082)
Descriptors: MW 444.64, ALogP 7.01, HBA 3, HBD 0, PSA 34.14, QED 0.5
Compound (SMILES): C[C@]12CCC(=O)C=C1C[C@@H](Sc1ccc3ccccc3c1)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: SLNBZQBGTLMJJL-DWDLPAIWSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes by Lineweaver- Burk plots analysis in presence of 4-androstene-3,17-dione
Measurement: Ki = 24.1 nM (pChEMBL 7.619999885559082)
Descriptors: MW 444.64, ALogP 7.01, HBA 3, HBD 0, PSA 34.14, QED 0.5
Compound (SMILES): C[C@]12C=CC(=O)C=C1C[C@@H](Sc1cccc3ccccc13)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: LRDFNLISUBYJIQ-NJNQSYOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes by double reciprocal plot analysis in presence of 4-androstene-3,17-dione
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 442.62, ALogP 6.79, HBA 3, HBD 0, PSA 34.14, QED 0.51
Compound (SMILES): C[C@]12C=CC(=O)C=C1C[C@@H](Sc1ccc3ccccc3c1)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: QBXIXOBMUCJUFN-DWDLPAIWSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes by double reciprocal plot analysis in presence of 4-androstene-3,17-dione
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 442.62, ALogP 6.79, HBA 3, HBD 0, PSA 34.14, QED 0.51
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](/C(=N/OCCCn4ccnc4)C=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2O
InChIKey: MPSMCGHSNUQONK-BMCSZOPSSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase extracted from placental microsomes using [1beta,2beta-3H]testosterone as substrate measured at 7 to 21 mins by scintillation counting analysis
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 427.59, ALogP 3.94, HBA 6, HBD 2, PSA 79.87, QED 0.55
Compound (SMILES): CC(=O)O[C@H]1CC[C@@]2(C)C(=C/C(=N\OCCCn3ccnc3)[C@H]3[C@@H]4CC[C@H](OC(C)=O)[C@@]4(C)CC[C@@H]32)C1
InChIKey: BTUGCJZVAUSMFD-LBIWSCJTSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase extracted from placental microsomes using [1beta,2beta-3H]testosterone as substrate measured at 7 to 21 mins by scintillation counting analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 511.66, ALogP 5.08, HBA 8, HBD 0, PSA 92.01, QED 0.29
Compound (SMILES): CS[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]12
InChIKey: YSNDCELATLCSQS-KOUJMVCDSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Time dependent inhibition of human aromatase extracted from placental microsomes using [1beta,2beta-3H]-testosterone as substrate after 10 mins by scintillation counting analysis
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 318.48, ALogP 3.75, HBA 3, HBD 1, PSA 37.3, QED 0.8
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43S)[C@@H]1CC[C@@H]2O
InChIKey: VVJCUUBNICZCTD-UGDFAFBOSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Irreversible inhibition of human aromatase extracted from placental microsomes by double reciprocal plot analysis in presence of [1beta,2beta-3H]androstenedione
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 306.47, ALogP 3.54, HBA 3, HBD 2, PSA 37.3, QED 0.67
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43[C@@H]3CO3)[C@@H]1CCC2=O
InChIKey: JJEROASYJCSDIU-WKSOIMLMSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 314.43, ALogP 3.47, HBA 3, HBD 0, PSA 46.67, QED 0.7
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43[C@H]3CO3)[C@@H]1CCC2=O
InChIKey: JJEROASYJCSDIU-BRMIGGSTSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 314.43, ALogP 3.47, HBA 3, HBD 0, PSA 46.67, QED 0.7
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43[C@@H]3CS3)[C@@H]1CCC2=O
InChIKey: ZSIYAFPOXRGFRA-WKSOIMLMSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes in presence of androstenedione
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 330.49, ALogP 4.18, HBA 3, HBD 0, PSA 34.14, QED 0.68
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C(=O)C(F)(F)F)[C@@H]1CCC2=O
InChIKey: HUUJQYHFDURWJX-UNTXSKPGSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of aromatase (unknown origin)
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 368.39, ALogP 4.2, HBA 3, HBD 0, PSA 51.21, QED 0.7
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43[C@@H]3CN3)[C@@H]1CCC2=O
InChIKey: BWBGFCKUCGDIQU-BUJXUYPKSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 313.44, ALogP 3.04, HBA 3, HBD 1, PSA 56.08, QED 0.76
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43[C@H]3CN3)[C@@H]1CCC2=O
InChIKey: BWBGFCKUCGDIQU-WDYSCTGBSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 313.44, ALogP 3.04, HBA 3, HBD 1, PSA 56.08, QED 0.76
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43[C@@H]3CN3)[C@@H]1CC[C@@H]2O
InChIKey: MEPHLDMUQLORBN-NPBKEMFKSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 315.46, ALogP 2.83, HBA 3, HBD 2, PSA 59.24, QED 0.73
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43[C@H]3CN3)[C@@H]1CC[C@@H]2O
InChIKey: MEPHLDMUQLORBN-ADVLRGOMSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 315.46, ALogP 2.83, HBA 3, HBD 2, PSA 59.24, QED 0.73
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C(F)F)[C@@H]1CCC2=O
InChIKey: ACUQDKXLALFOFQ-UNTXSKPGSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Time dependent inactivation of human aromatase extracted from placental microsomes using [1,2-3H]androst-4-ene-3,17-dione
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 322.39, ALogP 4.33, HBA 2, HBD 0, PSA 34.14, QED 0.72
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43CS)[C@@H]1CCC2=O
InChIKey: KNNWZTLIWIMQIQ-BGJMDTOESA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Time dependent inhibition of human aromatase extracted from placental microsomes using using [1beta,2beta-3H]androstenedione as substrate by scintillation counting analysis
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 318.48, ALogP 4, HBA 3, HBD 1, PSA 34.14, QED 0.74
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43CN=[N+]=[N-])[C@@H]1CCC2=O
InChIKey: YXESQHWXOVHCMN-BGJMDTOESA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of aromatase (unknown origin)
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 327.43, ALogP 4.38, HBA 3, HBD 0, PSA 82.9, QED 0.43
Compound (SMILES): CSC[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: FDHUZZLLTRFCDB-VDWQKOAOSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of aromatase (unknown origin)
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 332.51, ALogP 4.43, HBA 3, HBD 0, PSA 34.14, QED 0.75
Compound (SMILES): CC(=O)OC[C@]12CCCC=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: QLZOSNWYWZNEJT-OAGDOXAWSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes by Lineweaver- Burk plots analysis in presence of [1beta-3H]androstenedione
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 330.47, ALogP 4.45, HBA 3, HBD 0, PSA 43.37, QED 0.55
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CCC4=CCCC[C@@]43C(F)F)[C@@H]1CCC2=O
InChIKey: KMFWEHJTLFYKGK-UNTXSKPGSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes by Lineweaver- Burk plots analysis in presence of [1beta-3H]androstenedione
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 308.41, ALogP 5.15, HBA 1, HBD 0, PSA 17.07, QED 0.61
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CCC4=CCCC[C@@]43CO)[C@@H]1CC[C@@H]2O
InChIKey: WEXKAORQQXRDCM-KOUJMVCDSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes by Lineweaver- Burk plots analysis in presence of [1beta-3H]androstenedione
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 290.45, ALogP 3.67, HBA 2, HBD 2, PSA 40.46, QED 0.72
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](C(=O)C=C4CCCC[C@@]43CO)[C@@H]1CCC2=O
InChIKey: NCWRHWYERRAYID-BHHKEHIISA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes by Dixon plot analysis in presence of [1beta-3H]androstenedione
Measurement: Ki = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 302.41, ALogP 3.06, HBA 3, HBD 1, PSA 54.37, QED 0.81
Compound (SMILES): C#C[C@@H](OC(C)=O)[C@@]12CCC(=O)C=C1C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: OTBPDDRBTVTJBK-DWMUTGGPSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes by Lineweaver- Burk plots analysis in presence of [1beta-3H]androstenedione
Measurement: Ki = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 382.46, ALogP 2.81, HBA 5, HBD 0, PSA 77.51, QED 0.54
Compound (SMILES): C#C[C@H](OC(C)=O)[C@]12CCC(=O)C=C1C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: OTBPDDRBTVTJBK-BGHDJBMGSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes by Lineweaver- Burk plots analysis in presence of [1beta-3H]androstenedione
Measurement: Ki = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 382.46, ALogP 2.81, HBA 5, HBD 0, PSA 77.51, QED 0.54
Compound (SMILES): CC[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: YBQJZPUCIDDTLT-TXTPUJOMSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes by Dixon plot analysis in presence of [1beta-3H]androstenedione
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 300.44, ALogP 4.48, HBA 2, HBD 0, PSA 34.14, QED 0.72
Compound (SMILES): CC[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]12
InChIKey: MMMPUJKSNHNOKG-TXTPUJOMSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes by Dixon plot analysis in presence of [1beta-3H]androstenedione
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 298.43, ALogP 4.25, HBA 2, HBD 0, PSA 34.14, QED 0.72
Compound (SMILES): CC[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: YJBOMZFJXIEBGC-TXTPUJOMSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes by Dixon plot analysis in presence of [1beta-3H]androstenedione
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 298.43, ALogP 4.25, HBA 2, HBD 0, PSA 34.14, QED 0.72
Compound (SMILES): CC[C@]12C=CC(=O)C=C1C=C[C@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]12
InChIKey: AZSOIXXHSVXWSU-TXTPUJOMSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes by Dixon plot analysis in presence of [1beta-3H]androstenedione
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 296.41, ALogP 4.03, HBA 2, HBD 0, PSA 34.14, QED 0.73
Compound (SMILES): CSCC[C@]12CCC(=O)C=C1CC[C@@H]1C2=CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: JKOMPAPOBLVXKS-IDPBPBMLSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase extracted from placental microsomes using [1beta,2beta-3H]androstenedione as substrate
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 344.52, ALogP 4.74, HBA 3, HBD 0, PSA 34.14, QED 0.69
Compound (SMILES): C[C@]12CC=C3[C@@H](CCC4=CC(=O)CC[C@@]43CCSCF)[C@@H]1CCC2=O
InChIKey: PHQXDOFMEVPXKC-IDPBPBMLSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase extracted from placental microsomes using [1beta,2beta-3H]androstenedione as substrate
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 362.51, ALogP 5.04, HBA 3, HBD 0, PSA 34.14, QED 0.52
Compound (SMILES): C[C@]12CCCC=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)[C@H](Br)C[C@@H]12
InChIKey: GSOJBPSBUAABDR-NBBHSKLNSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes by Lineweaver- Burk plots analysis in presence of [1beta-3H]androstenedione
Measurement: Ki = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 351.33, ALogP 5.28, HBA 1, HBD 0, PSA 17.07, QED 0.43
Compound (SMILES): C[C@]12CCCC=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)[C@@H](Br)C[C@@H]12
InChIKey: GSOJBPSBUAABDR-HKQXQEGQSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes by Lineweaver- Burk plots analysis in presence of [1beta-3H]androstenedione
Measurement: Ki = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 351.33, ALogP 5.28, HBA 1, HBD 0, PSA 17.07, QED 0.43
Compound (SMILES): COc1cc(/C=C2\C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)ccc1OCCCn1ccnc1
InChIKey: OINGZYUTNWDDFW-NMCUBHGHSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase extracted from placental microsomes assessed as 3H2O formation from [1b,2b-3H] testosterone preincubated for 5 mins followed by protein addition measured at 7 to 21 mins by liquid scintillation counting analysis
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 528.69, ALogP 6.46, HBA 6, HBD 0, PSA 70.42, QED 0.3
Compound (SMILES): C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)/C(=C/c3ccc4c(c3)OCO4)C[C@@H]12
InChIKey: CICFJJFSPNICFO-ATVBXKRJSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase extracted from placental microsomes using [1beta-3H]androstenedione as substrate after 20 mins by scintillation counting analysis
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 416.52, ALogP 5.29, HBA 4, HBD 0, PSA 52.6, QED 0.58
Compound (SMILES): C[C@]12CCC=CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: NINLAYUXSUKKHW-QAGGRKNESA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes after 5 mins by Dixon plot analysis in presence of [1beta-3H]AD
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 270.42, ALogP 4.68, HBA 1, HBD 0, PSA 17.07, QED 0.62
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC=C4CCCC[C@@]43C)[C@@H]1CC[C@@H]2O
InChIKey: ADWFPYROOHCVON-DYKIIFRCSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes after 5 mins by Dixon plot analysis in presence of [1beta-3H]AD
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 274.45, ALogP 4.7, HBA 1, HBD 1, PSA 20.23, QED 0.63
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC=C4C=CCC[C@@]43C)[C@@H]1CC[C@@H]2O
InChIKey: UDTLPVXKKHGQBG-DYKIIFRCSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes after 5 mins by Dixon plot analysis in presence of [1beta-3H]AD
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 272.43, ALogP 4.48, HBA 1, HBD 1, PSA 20.23, QED 0.69
Compound (SMILES): C[C@@]12CCC[C@H]1[C@@H]1CCC3=CC(=O)C=C[C@]3(C)[C@H]1CC2
InChIKey: IQUXBKUKXDWZLA-VMXHOPILSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes in presence of androstenedione
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 270.42, ALogP 4.68, HBA 1, HBD 0, PSA 17.07, QED 0.62
Compound (SMILES): CCCC[C@H](C)C[C@H](O)/C=C/[C@H]1CCC(=O)N1CCSc1nc(C(=O)O)cs1
InChIKey: YPIKUTNQCOTYDP-YRCJHFKKSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at human EP2 receptor
Measurement: EC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 426.6, ALogP 4.06, HBA 6, HBD 2, PSA 90.73, QED 0.39
Compound (SMILES): CCCCC(C)(C)[C@H](O)/C=C/[C@H]1CCC(=O)N1CCSc1nc(C(=O)O)cs1
InChIKey: NZYBIQJYXRPCLZ-AFDQWNBZSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at human EP2 receptor
Measurement: EC50 = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 426.6, ALogP 4.06, HBA 6, HBD 2, PSA 90.73, QED 0.41
Compound (SMILES): O=C1c2cc(COc3ccc(F)cn3)nn2CCN1c1ccc(F)cc1
InChIKey: CBTXRHABDNCTBZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 expressed in HEK293 cells assessed as glutamate-induced calcium mobilization
Measurement: EC50 = 7940 nM (pChEMBL 5.099999904632568)
Descriptors: MW 356.33, ALogP 2.8, HBA 5, HBD 0, PSA 60.25, QED 0.72
Compound (SMILES): O=C1c2cc(COc3cccc(F)c3)nn2CCN1c1ccc(F)cn1
InChIKey: KBHJJFHSYZKVLG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 expressed in HEK293 cells assessed as glutamate-induced calcium mobilization
Measurement: EC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 356.33, ALogP 2.8, HBA 5, HBD 0, PSA 60.25, QED 0.72
Compound (SMILES): O=C1c2cc(OCc3ccccc3)nn2CCN1c1ccc(F)cc1
InChIKey: PVXQBLCMLZKSAX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 expressed in HEK293 cells assessed as glutamate-induced calcium mobilization
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 337.35, ALogP 3.26, HBA 4, HBD 0, PSA 47.36, QED 0.73
Compound (SMILES): O=C1c2cc(OCc3ccccc3)nn2CCN1c1cc(F)ccn1
InChIKey: XPBBBQDDCOLQDZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 expressed in HEK293 cells assessed as glutamate-induced calcium mobilization
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 338.34, ALogP 2.66, HBA 5, HBD 0, PSA 60.25, QED 0.73
Compound (SMILES): CC(Oc1ccccc1)c1cc2n(n1)CCN(c1ccc(F)cc1)C2=O
InChIKey: ZILCFACNWIDELD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 expressed in HEK293 cells assessed as glutamate-induced calcium mobilization
Measurement: EC50 = 7760 nM (pChEMBL 5.110000133514404)
Descriptors: MW 351.38, ALogP 3.82, HBA 4, HBD 0, PSA 47.36, QED 0.72
Compound (SMILES): O=C1c2cc(COc3ccccc3)nn2CCCN1c1ccc(F)cc1
InChIKey: CAWROKQLIKIEEA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 expressed in HEK293 cells assessed as glutamate-induced calcium mobilization
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 351.38, ALogP 3.65, HBA 4, HBD 0, PSA 47.36, QED 0.72
Compound (SMILES): O=C1c2nc(COc3ccccc3)nn2CCN1c1ccc(F)cc1
InChIKey: IQWRXPKHEWZYCA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 expressed in HEK293 cells assessed as glutamate-induced calcium mobilization
Measurement: EC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 338.34, ALogP 2.66, HBA 5, HBD 0, PSA 60.25, QED 0.73
Compound (SMILES): Cc1c(COc2ccccc2)nn2c1C(=O)N(c1ccc(F)cc1)CC2
InChIKey: SZKPLMQIJGQOIN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 expressed in HEK293 cells assessed as glutamate-induced calcium mobilization
Measurement: EC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 351.38, ALogP 3.57, HBA 4, HBD 0, PSA 47.36, QED 0.72
Compound (SMILES): O=C1c2c(Cl)c(COc3ccccc3)nn2CCN1c1ccc(F)cc1
InChIKey: IJVRAFCZLKHDLC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 expressed in HEK293 cells assessed as glutamate-induced calcium mobilization
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 371.8, ALogP 3.92, HBA 4, HBD 0, PSA 47.36, QED 0.7
Compound (SMILES): Cn1c(=O)c(S(=O)(=O)c2ccc(F)cc2F)cc2cnc(Nc3ccc4[nH]ccc4c3)nc21
InChIKey: ZEHBZHZMQSHZFI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42684
Assay: Inhibition of human ABL2 using [EAIYAAPFAKKK] as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.46, ALogP 3.66, HBA 7, HBD 2, PSA 109.74, QED 0.39
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC4CCC4)nc(-n4cc(-c5ccc(Cl)s5)nn4)nc31)[C@H](O)[C@@H]2O
InChIKey: IWATYDZRKVMYMV-LPWMEBHJSA-N
Target: Transmembrane domain-containing protein TMIGD3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS9
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyl-uronamide from human adenosine A3 receptor stably expressed in CHO cell membrane by radioligand binding assay
Measurement: Ki = 7.05 nM (pChEMBL 8.149999618530273)
Descriptors: MW 542.03, ALogP 1.78, HBA 12, HBD 4, PSA 155.9, QED 0.29
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(-n4cc(-c5ccc(Cl)s5)nn4)nc31)[C@H](O)[C@@H]2O
InChIKey: IHVZARQKYHUKTE-MRCYCITQSA-N
Target: Transmembrane domain-containing protein TMIGD3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS9
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyl-uronamide from human adenosine A3 receptor stably expressed in CHO cell membrane by radioligand binding assay
Measurement: Ki = 9.02 nM (pChEMBL 8.039999961853027)
Descriptors: MW 612.5, ALogP 3.08, HBA 12, HBD 4, PSA 155.9, QED 0.22
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCCc4ccccc4)nc(-n4cc(-c5ccc(Cl)s5)nn4)nc31)[C@H](O)[C@@H]2O
InChIKey: RRMJXPMSDBXWPN-WYXQFTHGSA-N
Target: Transmembrane domain-containing protein TMIGD3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS9
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyl-uronamide from human adenosine A3 receptor stably expressed in CHO cell membrane by radioligand binding assay
Measurement: Ki = 6.66 nM (pChEMBL 8.180000305175781)
Descriptors: MW 592.09, ALogP 2.47, HBA 12, HBD 4, PSA 155.9, QED 0.21
Compound (SMILES): CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@H]4O[C@@H](n5cnc6c(N)nc(SC)nc65)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c2n1.[Na+].[Na+].[Na+].[Na+]
InChIKey: PKRUYEIAZUAURD-LKZCCGPLSA-J
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human platelet P2Y12 receptor assessed as inhibition of ADP-mediated decrease in intra-platelet phosphorylated VASP by FLUO-4 staining based flow cytometric analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 928.58, ALogP -1, HBA 27, HBD 10, PSA 433.97, QED 0.04
Compound (SMILES): CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)([S-])OP(=O)([O-])OP(=O)([O-])OP(=O)([S-])OC[C@H]4O[C@@H](n5cnc6c(N)nc(SC)nc65)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c2n1.[Na+].[Na+].[Na+].[Na+]
InChIKey: BAEQTOCAPWRXNZ-FHZVOEPPSA-J
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human platelet P2Y12 receptor assessed as inhibition of ADP-mediated decrease in intra-platelet phosphorylated VASP by FLUO-4 staining based flow cytometric analysis
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 960.72, ALogP 0.87, HBA 27, HBD 10, PSA 393.51, QED 0.03
Compound (SMILES): CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)([O-])OP(=O)([O-])C(Cl)P(=O)([O-])OP(=O)([O-])OC[C@H]4O[C@@H](n5cnc6c(N)nc(SC)nc65)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c2n1.[Na+].[Na+].[Na+].[Na+]
InChIKey: FZLPLYFHMVBXAK-LKZCCGPLSA-J
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human platelet P2Y12 receptor assessed as inhibition of ADP-mediated decrease in intra-platelet phosphorylated VASP by FLUO-4 staining based flow cytometric analysis
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 961.05, ALogP -0.33, HBA 26, HBD 10, PSA 424.74, QED 0.03
Compound (SMILES): CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)([S-])OP(=O)([O-])C(Cl)P(=O)([O-])OP(=O)([S-])OC[C@H]4O[C@@H](n5cnc6c(N)nc(SC)nc65)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c2n1.[Na+].[Na+].[Na+].[Na+]
InChIKey: FAVVQHQFLTUQHF-WTGWEOODSA-J
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human platelet P2Y12 receptor assessed as inhibition of ADP-mediated decrease in intra-platelet phosphorylated VASP by FLUO-4 staining based flow cytometric analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 993.19, ALogP 1.55, HBA 26, HBD 10, PSA 384.28, QED 0.03
Compound (SMILES): CCSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)([S-])OP(=O)([O-])C(Cl)P(=O)([O-])OP(=O)([S-])OC[C@H]4O[C@@H](n5cnc6c(N)nc(SCC)nc65)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c2n1.[Na+].[Na+].[Na+].[Na+]
InChIKey: NXCVDUHDTWHQTH-CFOFSTQNSA-J
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human platelet P2Y12 receptor assessed as inhibition of ADP-mediated decrease in intra-platelet phosphorylated VASP by FLUO-4 staining based flow cytometric analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 1021.24
Compound (SMILES): CCCSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)([S-])OP(=O)([O-])C(Cl)P(=O)([O-])OP(=O)([S-])OC[C@H]4O[C@@H](n5cnc6c(N)nc(SCCC)nc65)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c2n1.[Na+].[Na+].[Na+].[Na+]
InChIKey: AUFDVOPFMXHZID-GTPVDDEVSA-J
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human platelet P2Y12 receptor assessed as inhibition of ADP-mediated decrease in intra-platelet phosphorylated VASP by FLUO-4 staining based flow cytometric analysis
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 1049.3
Compound (SMILES): Nc1nc(SCCC(F)(F)F)nc2c1ncn2[C@@H]1O[C@H](COP(=O)([S-])OP(=O)([O-])C(Cl)P(=O)([O-])OP(=O)([S-])OC[C@H]2O[C@@H](n3cnc4c(N)nc(SCCC(F)(F)F)nc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O.[Na+].[Na+].[Na+].[Na+]
InChIKey: ZGYRUERAHOBLCL-RTUHRPQLSA-J
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human platelet P2Y12 receptor assessed as inhibition of ADP-mediated decrease in intra-platelet phosphorylated VASP by FLUO-4 staining based flow cytometric analysis
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 1157.24
Compound (SMILES): CCCCCSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)([S-])OP(=O)([O-])C(Cl)P(=O)([O-])OP(=O)([S-])OC[C@H]4O[C@@H](n5cnc6c(N)nc(SCCCCC)nc65)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c2n1.[Na+].[Na+].[Na+].[Na+]
InChIKey: PGCBHSLYKRISJC-WZCCMMBESA-J
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human platelet P2Y12 receptor assessed as inhibition of ADP-mediated decrease in intra-platelet phosphorylated VASP by FLUO-4 staining based flow cytometric analysis
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 1105.4
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COP(=O)([S-])OP(=O)([O-])C(Cl)P(=O)([O-])OP(=O)([S-])OC[C@H]2O[C@@H](n3cnc4c(N)nc(Cl)nc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O.[Na+].[Na+].[Na+].[Na+]
InChIKey: OXAFQNBTPAGDKL-HWJIPRJHSA-J
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human platelet P2Y12 receptor assessed as inhibition of ADP-mediated decrease in intra-platelet phosphorylated VASP by FLUO-4 staining based flow cytometric analysis
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 969.89, ALogP 1.41, HBA 24, HBD 10, PSA 384.28, QED 0.04
Compound (SMILES): Nc1nc(Br)nc2c1ncn2[C@@H]1O[C@H](COP(=O)([S-])OP(=O)([O-])C(Cl)P(=O)([O-])OP(=O)([S-])OC[C@H]2O[C@@H](n3cnc4c(N)nc(Br)nc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O.[Na+].[Na+].[Na+].[Na+]
InChIKey: GFYSGGLINSUQIA-HWJIPRJHSA-J
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human platelet P2Y12 receptor assessed as inhibition of ADP-mediated decrease in intra-platelet phosphorylated VASP by FLUO-4 staining based flow cytometric analysis
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 1058.79
Compound (SMILES): Nc1nc(I)nc2c1ncn2[C@@H]1O[C@H](COP(=O)([S-])OP(=O)([O-])C(Cl)P(=O)([O-])OP(=O)([S-])OC[C@H]2O[C@@H](n3cnc4c(N)nc(I)nc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O.[Na+].[Na+].[Na+].[Na+]
InChIKey: PEQWQHRCEWGNNV-CBYLMWCFSA-J
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human platelet P2Y12 receptor assessed as inhibition of ADP-mediated decrease in intra-platelet phosphorylated VASP by FLUO-4 staining based flow cytometric analysis
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 1152.79
Compound (SMILES): CNc1nc(SC)nc2c1ncn2[C@@H]1O[C@H](COP(=O)([S-])OP(=O)([O-])C(Cl)P(=O)([O-])OP(=O)([S-])OC[C@H]2O[C@@H](n3cnc4c(NC)nc(SC)nc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O.[Na+].[Na+].[Na+].[Na+]
InChIKey: YTEMNFNDXPHXIS-CFOFSTQNSA-J
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human platelet P2Y12 receptor assessed as inhibition of ADP-mediated decrease in intra-platelet phosphorylated VASP by FLUO-4 staining based flow cytometric analysis
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 1021.24
Compound (SMILES): CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)([S-])OP(=O)([O-])C(Cl)(Cl)P(=O)([O-])OP(=O)([S-])OC[C@H]4O[C@@H](n5cnc6c(N)nc(SC)nc65)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c2n1.[Na+].[Na+].[Na+].[Na+]
InChIKey: SQRIOCYLNUFDRA-MQYPMHRUSA-J
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human platelet P2Y12 receptor assessed as inhibition of ADP-mediated decrease in intra-platelet phosphorylated VASP by FLUO-4 staining based flow cytometric analysis
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 1027.63
Compound (SMILES): CC(=O)N1N=C(c2ccc(Br)cc2)CC1c1ccc(C(=O)OCCn2c([N+](=O)[O-])cnc2C)cc1
InChIKey: RACDIYVVIGQFAY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of His-tagged EGFR cytoplasmic domain (645-1186 aa) (unknown origin) assessed as inhibition of autophosphorylation by TR-fluorometry
Measurement: IC50 = 4130.48 nM (pChEMBL 5.380000114440918)
Descriptors: MW 540.37, ALogP 4.42, HBA 8, HBD 0, PSA 119.93, QED 0.25
Compound (SMILES): CC(=O)N1N=C(c2ccc(Br)cc2)CC1c1ccc(C(=O)OC(C)Cn2c([N+](=O)[O-])cnc2C)cc1
InChIKey: QIZIADMZXFUUMW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of His-tagged EGFR cytoplasmic domain (645-1186 aa) (unknown origin) assessed as inhibition of autophosphorylation by TR-fluorometry
Measurement: IC50 = 5970.35 nM (pChEMBL 5.21999979019165)
Descriptors: MW 554.4, ALogP 4.81, HBA 8, HBD 0, PSA 119.93, QED 0.24
Compound (SMILES): CC(=O)N1N=C(c2ccc(C(F)(F)F)cc2)CC1c1ccc(C(=O)OCCn2c([N+](=O)[O-])cnc2C)cc1
InChIKey: IGJWJUSLCTWOTR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of His-tagged EGFR cytoplasmic domain (645-1186 aa) (unknown origin) assessed as inhibition of autophosphorylation by TR-fluorometry
Measurement: IC50 = 301.3 nM (pChEMBL 6.519999980926514)
Descriptors: MW 529.48, ALogP 4.67, HBA 8, HBD 0, PSA 119.93, QED 0.25
Compound (SMILES): CC(=O)N1N=C(c2ccc(C(F)(F)F)cc2)CC1c1ccc(C(=O)OC(C)Cn2c([N+](=O)[O-])cnc2C)cc1
InChIKey: UWERUQQBFCQSFI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of His-tagged EGFR cytoplasmic domain (645-1186 aa) (unknown origin) assessed as inhibition of autophosphorylation by TR-fluorometry
Measurement: IC50 = 6683.44 nM (pChEMBL 5.170000076293945)
Descriptors: MW 543.5, ALogP 5.06, HBA 8, HBD 0, PSA 119.93, QED 0.23
Compound (SMILES): COc1ccc(C2=NN(C(C)=O)C(c3ccc(C(=O)OCCn4c([N+](=O)[O-])cnc4C)cc3)C2)cc1
InChIKey: NPLNGNUAEBHRJI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of His-tagged EGFR cytoplasmic domain (645-1186 aa) (unknown origin) assessed as inhibition of autophosphorylation by TR-fluorometry
Measurement: IC50 = 8550.67 nM (pChEMBL 5.070000171661377)
Descriptors: MW 491.5, ALogP 3.66, HBA 9, HBD 0, PSA 129.16, QED 0.27
Compound (SMILES): COc1ccc(C2=NN(C(C)=O)C(c3ccc(C(=O)OC(C)Cn4c([N+](=O)[O-])cnc4C)cc3)C2)cc1
InChIKey: XRWHSRBIHREGDO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of His-tagged EGFR cytoplasmic domain (645-1186 aa) (unknown origin) assessed as inhibition of autophosphorylation by TR-fluorometry
Measurement: IC50 = 21330.45 nM (pChEMBL 4.670000076293945)
Descriptors: MW 505.53, ALogP 4.05, HBA 9, HBD 0, PSA 129.16, QED 0.26
Compound (SMILES): CC(=O)N1N=C(c2ccccc2)CC1c1ccc(C(=O)OCCn2c([N+](=O)[O-])cnc2C)cc1
InChIKey: VNZISEQYSUOOCP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of His-tagged EGFR cytoplasmic domain (645-1186 aa) (unknown origin) assessed as inhibition of autophosphorylation by TR-fluorometry
Measurement: IC50 = 9594.01 nM (pChEMBL 5.019999980926514)
Descriptors: MW 461.48, ALogP 3.65, HBA 8, HBD 0, PSA 119.93, QED 0.3
Compound (SMILES): CC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)CC1c1ccc(C(=O)OCCn2c([N+](=O)[O-])cnc2C)cc1
InChIKey: KTIOIWKPYJUSTA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of His-tagged EGFR cytoplasmic domain (645-1186 aa) (unknown origin) assessed as inhibition of autophosphorylation by TR-fluorometry
Measurement: IC50 = 601.17 nM (pChEMBL 6.21999979019165)
Descriptors: MW 506.48, ALogP 3.56, HBA 10, HBD 0, PSA 163.07, QED 0.25
Compound (SMILES): CC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)CC1c1ccc(C(=O)OC(C)Cn2c([N+](=O)[O-])cnc2C)cc1
InChIKey: HZKRIAYPKCGAPE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of His-tagged EGFR cytoplasmic domain (645-1186 aa) (unknown origin) assessed as inhibition of autophosphorylation by TR-fluorometry
Measurement: IC50 = 1452.11 nM (pChEMBL 5.840000152587891)
Descriptors: MW 520.5, ALogP 3.95, HBA 10, HBD 0, PSA 163.07, QED 0.24
Compound (SMILES): CCOc1ccc(C2=NN(C(C)=O)C(c3ccc(C(=O)OCCn4c([N+](=O)[O-])cnc4C)cc3)C2)cc1
InChIKey: OQCSFFGUVREAKY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of His-tagged EGFR cytoplasmic domain (645-1186 aa) (unknown origin) assessed as inhibition of autophosphorylation by TR-fluorometry
Measurement: IC50 = 15170.5 nM (pChEMBL 4.820000171661377)
Descriptors: MW 505.53, ALogP 4.05, HBA 9, HBD 0, PSA 129.16, QED 0.24
Compound (SMILES): CCOc1ccc(C2=NN(C(C)=O)C(c3ccc(C(=O)OC(C)Cn4c([N+](=O)[O-])cnc4C)cc3)C2)cc1
InChIKey: RJQSBCKLTGILQO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of His-tagged EGFR cytoplasmic domain (645-1186 aa) (unknown origin) assessed as inhibition of autophosphorylation by TR-fluorometry
Measurement: IC50 = 26977.39 nM (pChEMBL 4.570000171661377)
Descriptors: MW 519.56, ALogP 4.44, HBA 9, HBD 0, PSA 129.16, QED 0.23
Compound (SMILES): CC(=O)N1N=C(c2ccc(Cl)cc2)CC1c1ccc(C(=O)OCCn2c([N+](=O)[O-])cnc2C)cc1
InChIKey: ANSWUIBOAMGTKA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of His-tagged EGFR cytoplasmic domain (645-1186 aa) (unknown origin) assessed as inhibition of autophosphorylation by TR-fluorometry
Measurement: IC50 = 7379.04 nM (pChEMBL 5.130000114440918)
Descriptors: MW 495.92, ALogP 4.31, HBA 8, HBD 0, PSA 119.93, QED 0.27
Compound (SMILES): CC(=O)N1N=C(c2ccc(Cl)cc2)CC1c1ccc(C(=O)OC(C)Cn2c([N+](=O)[O-])cnc2C)cc1
InChIKey: GTTKYEXGNWQYRL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of His-tagged EGFR cytoplasmic domain (645-1186 aa) (unknown origin) assessed as inhibition of autophosphorylation by TR-fluorometry
Measurement: IC50 = 9268.3 nM (pChEMBL 5.03000020980835)
Descriptors: MW 509.95, ALogP 4.7, HBA 8, HBD 0, PSA 119.93, QED 0.26
Compound (SMILES): CC(=O)N1N=C(c2ccc(F)cc2)CC1c1ccc(C(=O)OCCn2c([N+](=O)[O-])cnc2C)cc1
InChIKey: KNPKMRVTWSOBDS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of His-tagged EGFR cytoplasmic domain (645-1186 aa) (unknown origin) assessed as inhibition of autophosphorylation by TR-fluorometry
Measurement: IC50 = 5023.43 nM (pChEMBL 5.300000190734863)
Descriptors: MW 479.47, ALogP 3.79, HBA 8, HBD 0, PSA 119.93, QED 0.29
Compound (SMILES): CC(=O)N1N=C(c2ccc(F)cc2)CC1c1ccc(C(=O)OC(C)Cn2c([N+](=O)[O-])cnc2C)cc1
InChIKey: AMGFBSMVLAHKRN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of His-tagged EGFR cytoplasmic domain (645-1186 aa) (unknown origin) assessed as inhibition of autophosphorylation by TR-fluorometry
Measurement: IC50 = 6591.74 nM (pChEMBL 5.179999828338623)
Descriptors: MW 493.5, ALogP 4.18, HBA 8, HBD 0, PSA 119.93, QED 0.28
Compound (SMILES): CC(=O)N1N=C(c2ccc(I)cc2)CC1c1ccc(C(=O)OCCn2c([N+](=O)[O-])cnc2C)cc1
InChIKey: DMMPWCJPEZQOPE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of His-tagged EGFR cytoplasmic domain (645-1186 aa) (unknown origin) assessed as inhibition of autophosphorylation by TR-fluorometry
Measurement: IC50 = 1261.83 nM (pChEMBL 5.900000095367432)
Descriptors: MW 587.37, ALogP 4.26, HBA 8, HBD 0, PSA 119.93, QED 0.18
Compound (SMILES): CC(=O)N1N=C(c2ccc(I)cc2)CC1c1ccc(C(=O)OC(C)Cn2c([N+](=O)[O-])cnc2C)cc1
InChIKey: WUZJUVCMTGFTDE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of His-tagged EGFR cytoplasmic domain (645-1186 aa) (unknown origin) assessed as inhibition of autophosphorylation by TR-fluorometry
Measurement: IC50 = 10690.55 nM (pChEMBL 4.96999979019165)
Descriptors: MW 601.4, ALogP 4.65, HBA 8, HBD 0, PSA 119.93, QED 0.17
Compound (SMILES): CC(=O)N1N=C(c2ccc(C)cc2)CC1c1ccc(C(=O)OCCn2c([N+](=O)[O-])cnc2C)cc1
InChIKey: JNBDLDLZBBRMKI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of His-tagged EGFR cytoplasmic domain (645-1186 aa) (unknown origin) assessed as inhibition of autophosphorylation by TR-fluorometry
Measurement: IC50 = 10939.56 nM (pChEMBL 4.960000038146973)
Descriptors: MW 475.51, ALogP 3.96, HBA 8, HBD 0, PSA 119.93, QED 0.29
Compound (SMILES): CNc1ccc(-c2ccncc2)nc1C(N)=O
InChIKey: UWTHLLOIVQONEK-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P46734
Assay: Inhibition of MKK3 (unknown origin) using [gamma-33P]-ATP after 20 mins by radiometric assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 228.25, ALogP 1.28, HBA 4, HBD 2, PSA 80.9, QED 0.83
Compound (SMILES): NC(=O)c1nc(-c2ccns2)c2ccccn12
InChIKey: YTNDIPNEFMPJKF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha phosphorylation in human TNFalpha-stimulated U937 cells treated 1 hr before by ELISA
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 244.28, ALogP 1.56, HBA 5, HBD 1, PSA 73.28, QED 0.74
Compound (SMILES): CCn1c(C(=O)NCCN)ccc1C(CC)(CC)c1ccc(OCC(=O)C(C)(C)C)c(C)c1
InChIKey: AIHZCDALDCKFNK-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at vitamin D3 receptor in human HL-60 cells assessed as induction of cell differentiation after 96 hrs by NBT dye-based microscopic analysis
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 455.64, ALogP 4.61, HBA 5, HBD 2, PSA 86.35, QED 0.52
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(C(CC)(CC)c2ccc(OCC(O)C(C)(C)C)c(C)c2)n1CC
InChIKey: ZMUCFXCNCANRBX-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of Fluormone VDR Red binding to human VDR LBD expressed in insect cells assessed as binding ability by fluorescence polarization assay
Measurement: IC50 = 76.76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 513.77, ALogP 5.78, HBA 5, HBD 2, PSA 66.73, QED 0.34