lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)Nc1c(C(N)=O)cnc2cc(-c3ccc(S(C)(=O)=O)cc3)ccc12
InChIKey: JZGUOMOIPAOOAG-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged LRRK2 G2019S mutant (970-2527 amino acids) (unknown origin) assessed as inhibition of LRRKtide phosphorylation by HTRF assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 383.47, ALogP 3.22, HBA 5, HBD 2, PSA 102.15, QED 0.7
Compound (SMILES): CC(C)Nc1c(C(N)=O)nnc2cc(-c3ccc(S(C)(=O)=O)cc3)ccc12
InChIKey: HXZURUMJDIMZJI-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) by TR-FRET assay in presence of ATP
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 384.46, ALogP 2.62, HBA 6, HBD 2, PSA 115.04, QED 0.7
Compound (SMILES): CC[C@@H](C)Nc1c(C(N)=O)nnc2cc(-c3ccc(S(C)(=O)=O)cc3)ccc12
InChIKey: YZXCJRMUYASHMW-GFCCVEGCSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged LRRK2 G2019S mutant (970 to 2527 amino acid residues) (unknown origin) assessed as inhibition of biotinylated-LRRKtide phosphorylation by HTRF assay in presence of ATP
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 398.49, ALogP 3.01, HBA 6, HBD 2, PSA 115.04, QED 0.66
Compound (SMILES): C[C@@H](Nc1c(C(N)=O)nnc2cc(-c3ccc(S(C)(=O)=O)cc3)ccc12)C1CC1
InChIKey: HAZVCDSGCISCHC-GFCCVEGCSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) by TR-FRET assay in presence of ATP
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 410.5, ALogP 3.01, HBA 6, HBD 2, PSA 115.04, QED 0.65
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc3c(NC4CCC4)c(C(N)=O)nnc3c2)cc1
InChIKey: DVEKPOFBEAWBKW-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) by TR-FRET assay in presence of ATP
Measurement: IC50 < 40 nM (pChEMBL 7.3979997634887695)
Descriptors: MW 396.47, ALogP 2.76, HBA 6, HBD 2, PSA 115.04, QED 0.69
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc3c(NCC4CC4)c(C(N)=O)nnc3c2)cc1
InChIKey: OUVODORRDYCXFE-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type GST-tagged LRRK2 (970 to 2527 amino acid residues) (unknown origin) assessed as inhibition of biotinylated-LRRKtide phosphorylation by HTRF assay in presence of ATP
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 396.47, ALogP 2.62, HBA 6, HBD 2, PSA 115.04, QED 0.66
Compound (SMILES): CCNc1c(C(N)=O)nnc2cc(-c3ccc(S(C)(=O)=O)cc3)ccc12
InChIKey: JVNPFRPEBOYSIN-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type GST-tagged LRRK2 (970 to 2527 amino acid residues) (unknown origin) assessed as inhibition of biotinylated-LRRKtide phosphorylation by HTRF assay in presence of ATP
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 370.43, ALogP 2.23, HBA 6, HBD 2, PSA 115.04, QED 0.71
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc3c(NC4CCOCC4)c(C(N)=O)nnc3c2)cc1
InChIKey: UKQCBSGYFZKNDZ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type GST-tagged LRRK2 (970 to 2527 amino acid residues) (unknown origin) assessed as inhibition of biotinylated-LRRKtide phosphorylation by HTRF assay in presence of ATP
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 426.5, ALogP 2.39, HBA 7, HBD 2, PSA 124.27, QED 0.64
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc3c(NC4CC4)c(C(N)=O)nnc3c2)cc1
InChIKey: VGVBLDHBHNVQGA-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type GST-tagged LRRK2 (970 to 2527 amino acid residues) (unknown origin) assessed as inhibition of biotinylated-LRRKtide phosphorylation by HTRF assay in presence of ATP
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 382.45, ALogP 2.37, HBA 6, HBD 2, PSA 115.04, QED 0.7
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc3c(NC4CCOC4)c(C(N)=O)nnc3c2)cc1
InChIKey: PFHLDEWGWJUBDF-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type GST-tagged LRRK2 (970 to 2527 amino acid residues) (unknown origin) assessed as inhibition of biotinylated-LRRKtide phosphorylation by HTRF assay in presence of ATP
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 412.47, ALogP 2, HBA 7, HBD 2, PSA 124.27, QED 0.66
Compound (SMILES): CNc1c(C(N)=O)nnc2cc(-c3ccc(S(C)(=O)=O)cc3)ccc12
InChIKey: BCMPSFSONAGIFL-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type GST-tagged LRRK2 (970 to 2527 amino acid residues) (unknown origin) assessed as inhibition of biotinylated-LRRKtide phosphorylation by HTRF assay in presence of ATP
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 356.41, ALogP 1.84, HBA 6, HBD 2, PSA 115.04, QED 0.74
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc3c(N)c(C(N)=O)nnc3c2)cc1
InChIKey: LGJDNSHFSUCVIW-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type GST-tagged LRRK2 (970 to 2527 amino acid residues) (unknown origin) assessed as inhibition of biotinylated-LRRKtide phosphorylation by HTRF assay in presence of ATP
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 342.38, ALogP 1.38, HBA 6, HBD 2, PSA 129.03, QED 0.74
Compound (SMILES): C[C@@H](Nc1c(C(N)=O)nnc2cc(-c3ccc(S(C)(=O)=O)cc3)ccc12)c1ccccc1
InChIKey: LJDRUYMIGWBCNB-OAHLLOKOSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type GST-tagged LRRK2 (970 to 2527 amino acid residues) (unknown origin) assessed as inhibition of biotinylated-LRRKtide phosphorylation by HTRF assay in presence of ATP
Measurement: IC50 = 965 nM (pChEMBL 6.010000228881836)
Descriptors: MW 446.53, ALogP 3.97, HBA 6, HBD 2, PSA 115.04, QED 0.46
Compound (SMILES): NC(=O)c1nnc2cc(-c3ccncc3)ccc2c1NCCCO
InChIKey: YAGKSVSVQYJXKY-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type GST-tagged LRRK2 (970 to 2527 amino acid residues) (unknown origin) assessed as inhibition of biotinylated-LRRKtide phosphorylation by HTRF assay in presence of ATP
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 323.36, ALogP 1.58, HBA 6, HBD 3, PSA 114.02, QED 0.59
Compound (SMILES): NC(=O)c1nnc2cc(-c3ccncc3)ccc2c1NCCO
InChIKey: RNEXPAVSSIKSGB-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type GST-tagged LRRK2 (970 to 2527 amino acid residues) (unknown origin) assessed as inhibition of biotinylated-LRRKtide phosphorylation by HTRF assay in presence of ATP
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 309.33, ALogP 1.19, HBA 6, HBD 3, PSA 114.02, QED 0.65
Compound (SMILES): N#CCC(N)=O
InChIKey: DGJMPUGMZIKDRO-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to his-tagged Mcl-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by ITC analysis
Measurement: Kd = 13489.63 nM (pChEMBL 4.869999885559082)
Descriptors: MW 84.08, ALogP -0.61, HBA 2, HBD 1, PSA 66.88, QED 0.46
Compound (SMILES): N#C/C(=C\C=C\c1ccccc1)C(N)=O
InChIKey: XAJGXVJASRQCKD-VCABWLAWSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to his-tagged Mcl-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by ITC analysis
Measurement: Kd = 1071.52 nM (pChEMBL 5.96999979019165)
Descriptors: MW 198.22, ALogP 1.64, HBA 2, HBD 1, PSA 66.88, QED 0.46
Compound (SMILES): CNC(=O)CC#N
InChIKey: LIHUTSFYFGCWQP-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to his-tagged Mcl-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by ITC analysis
Measurement: Kd = 8270 nM (pChEMBL 5.079999923706055)
Descriptors: MW 98.11, ALogP -0.35, HBA 2, HBD 1, PSA 52.89, QED 0.49
Compound (SMILES): CCNC(=O)CC#N
InChIKey: VARXTXAOJGBDDV-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to his-tagged Mcl-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by ITC analysis
Measurement: Kd = 6650 nM (pChEMBL 5.179999828338623)
Descriptors: MW 112.13, ALogP 0.04, HBA 2, HBD 1, PSA 52.89, QED 0.55
Compound (SMILES): CCCNC(=O)CC#N
InChIKey: QXWFLDZVDBAJAG-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to his-tagged Mcl-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by ITC analysis
Measurement: Kd = 4280 nM (pChEMBL 5.369999885559082)
Descriptors: MW 126.16, ALogP 0.43, HBA 2, HBD 1, PSA 52.89, QED 0.6
Compound (SMILES): N#CCC(=O)NCc1ccccc1
InChIKey: JQVMRGYDSQFFJC-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to his-tagged Mcl-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by ITC analysis
Measurement: Kd = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 174.2, ALogP 1.22, HBA 2, HBD 1, PSA 52.89, QED 0.75
Compound (SMILES): N#C/C(=C\C=C\c1ccccc1)C(=O)NCc1ccccc1
InChIKey: RUZVBNIIMZBGQA-NTIJCTKGSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to his-tagged Mcl-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by ITC analysis
Measurement: Kd = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 288.35, ALogP 3.47, HBA 2, HBD 1, PSA 52.89, QED 0.52
Compound (SMILES): N#CC(C#N)=c1c(=O)c2cccc3c(Oc4ccc(Cl)cc4)ccc1c32
InChIKey: KYXYOAYQWRWUIV-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to his-tagged Mcl-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by ITC analysis
Measurement: Kd = 4240 nM (pChEMBL 5.369999885559082)
Descriptors: MW 356.77, ALogP 4.15, HBA 4, HBD 0, PSA 73.88, QED 0.54
Compound (SMILES): COc1ccc(Oc2ccc3c(=C(C#N)C#N)c(=O)c4cccc2c43)cc1
InChIKey: GVKROZXKOSQFDA-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to his-tagged Mcl-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by ITC analysis
Measurement: Kd = 4930 nM (pChEMBL 5.309999942779541)
Descriptors: MW 352.35, ALogP 3.51, HBA 5, HBD 0, PSA 83.11, QED 0.56
Compound (SMILES): CC(C)c1ccc(Oc2ccc3c(=C(C#N)C#N)c(=O)c4cccc2c43)cc1
InChIKey: UDVBMMDZBKGNTP-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to his-tagged Mcl-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by ITC analysis
Measurement: Kd = 3710 nM (pChEMBL 5.429999828338623)
Descriptors: MW 364.4, ALogP 4.62, HBA 4, HBD 0, PSA 73.88, QED 0.53
Compound (SMILES): CCC(C)(C)c1ccc(Oc2ccc3c(=C(C#N)C#N)c(=O)c4cccc2c43)cc1
InChIKey: MNGHAWVRBFNCQL-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to his-tagged Mcl-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by ITC analysis
Measurement: Kd = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 392.46, ALogP 5.19, HBA 4, HBD 0, PSA 73.88, QED 0.48
Compound (SMILES): O=C(NCCc1ccc(O)c(Br)c1)/C(Cc1cc(Br)c(O)c(Oc2ccc(CCNC(=O)/C(Cc3cc(Br)c(O)c(-c4cc(C/C(=N\O)C(=O)NCCc5ccc(O)c(Br)c5)cc(Br)c4O)c3)=N/O)cc2Br)c1)=N/O
InChIKey: VRWFLNVDDMVVDA-OFMCOEKFSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora-A (unknown origin)
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 1412.37
Compound (SMILES): O=C1NCCc2ccc(O)c(c2)Oc2c(Br)cc(cc2Br)CCNC(=O)/C(=N/O)Cc2cc(Br)c(O)c(c2)Oc2c(Br)cc(cc2Br)C/C1=N\O
InChIKey: AJMQODPAUXMBSS-DCRHPOARSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora-B (unknown origin)
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 1019.13
Compound (SMILES): Cc1c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c(=O)n(C)c(=O)n1C
InChIKey: MEWSBKJAUCDJSK-KRWDZBQOSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human VCAM1 binding to integrin alpha4beta1 receptor in human Ramos cells labeled with Calcein AM
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 490.34, ALogP 2.79, HBA 6, HBD 2, PSA 110.4, QED 0.55
Compound (SMILES): Cn1c(C(F)(F)F)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c(=O)n(C)c1=O
InChIKey: RUVVTIYWVAZMKF-HNNXBMFYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human VCAM1 binding to integrin alpha4beta1 receptor in human Ramos cells labeled with Calcein AM
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 544.31, ALogP 3.5, HBA 6, HBD 2, PSA 110.4, QED 0.49
Compound (SMILES): Cc1cccc(Cl)c1C(=O)N[C@@H](Cc1ccc(-c2c(C)n(C)c(=O)n(C)c2=O)cc1)C(=O)O
InChIKey: XWJUDXXALXRTIE-SFHVURJKSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human VCAM1 binding to integrin alpha4beta1 receptor in human Ramos cells labeled with Calcein AM
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 469.93, ALogP 2.45, HBA 6, HBD 2, PSA 110.4, QED 0.58
Compound (SMILES): Cc1cccc(Cl)c1C(=O)N[C@@H](Cc1ccc(-c2c(C(F)(F)F)n(C)c(=O)n(C)c2=O)cc1)C(=O)O
InChIKey: BZEBVNQBGHZGIZ-INIZCTEOSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human VCAM1 binding to integrin alpha4beta1 receptor in human Ramos cells labeled with Calcein AM
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 523.9, ALogP 3.16, HBA 6, HBD 2, PSA 110.4, QED 0.52
Compound (SMILES): COCCC1(C(=O)N[C@@H](Cc2ccc(-c3c(C)n(C)c(=O)n(C)c3=O)cc2)C(=O)O)CCCC1
InChIKey: PQEXVAMKRQHKJU-IBGZPJMESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human VCAM1 binding to integrin alpha4beta1 receptor in human Ramos cells labeled with Calcein AM
Measurement: IC50 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 471.55, ALogP 1.77, HBA 7, HBD 2, PSA 119.63, QED 0.58
Compound (SMILES): Cc1c(-c2ccc(C[C@H](NC(=O)c3c(F)cccc3F)C(=O)O)cc2)c(=O)n(C)c(=O)n1C
InChIKey: LYHCGYLAKNFJSM-KRWDZBQOSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human VCAM1 binding to integrin alpha4beta1 receptor in human Ramos cells labeled with Calcein AM
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 457.43, ALogP 1.76, HBA 6, HBD 2, PSA 110.4, QED 0.59
Compound (SMILES): CCc1cccc(Cl)c1C(=O)N[C@@H](Cc1ccc(-c2c(C)n(C)c(=O)n(C)c2=O)cc1)C(=O)O
InChIKey: YJBJPRUILPSVFT-IBGZPJMESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human VCAM1 binding to integrin alpha4beta1 receptor in human Ramos cells labeled with Calcein AM
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 483.95, ALogP 2.7, HBA 6, HBD 2, PSA 110.4, QED 0.54
Compound (SMILES): Cc1c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3C(C)C)C(=O)O)cc2)c(=O)n(C)c(=O)n1C
InChIKey: RCMILHNCCRVJJC-FQEVSTJZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human VCAM1 binding to integrin alpha4beta1 receptor in human Ramos cells labeled with Calcein AM
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 497.98, ALogP 3.26, HBA 6, HBD 2, PSA 110.4, QED 0.52
Compound (SMILES): CC(=O)N1N=C(c2ccc(F)cc2)CC1c1ccc2c(c1)OCCCO2
InChIKey: DKJCFKYXIFNEOB-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human SGC7901 cells by TRAP assay
Measurement: IC50 = 83560.3 nM (pChEMBL 4.079999923706055)
Descriptors: MW 354.38, ALogP 3.68, HBA 4, HBD 0, PSA 51.13, QED 0.83
Compound (SMILES): CC(=O)N1N=C(c2ccc(Cl)cc2)CC1c1ccc2c(c1)OCCCO2
InChIKey: DQQYGMAXFRKJKB-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human SGC7901 cells by TRAP assay
Measurement: IC50 = 82603.79 nM (pChEMBL 4.079999923706055)
Descriptors: MW 370.84, ALogP 4.2, HBA 4, HBD 0, PSA 51.13, QED 0.8
Compound (SMILES): CC(=O)N1N=C(c2ccc(Br)cc2)CC1c1ccc2c(c1)OCCCO2
InChIKey: KFGIPVXQPLKUSS-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human SGC7901 cells by TRAP assay
Measurement: IC50 = 76383.58 nM (pChEMBL 4.119999885559082)
Descriptors: MW 415.29, ALogP 4.31, HBA 4, HBD 0, PSA 51.13, QED 0.73
Compound (SMILES): CC(=O)N1N=C(c2ccc(C)cc2)CC1c1ccc2c(c1)OCCCO2
InChIKey: NVDCBEGCEURYOV-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human SGC7901 cells by TRAP assay
Measurement: IC50 = 54954.09 nM (pChEMBL 4.260000228881836)
Descriptors: MW 350.42, ALogP 3.85, HBA 4, HBD 0, PSA 51.13, QED 0.83
Compound (SMILES): COc1ccc(C2=NN(C(C)=O)C(c3ccc4c(c3)OCCCO4)C2)cc1
InChIKey: LEBPVFRPBIXIIL-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human SGC7901 cells by TRAP assay
Measurement: IC50 = 46665.94 nM (pChEMBL 4.329999923706055)
Descriptors: MW 366.42, ALogP 3.55, HBA 5, HBD 0, PSA 60.36, QED 0.83
Compound (SMILES): CC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)CC1c1ccc2c(c1)OCCCO2
InChIKey: PJGOWJKDDHTROO-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human SGC7901 cells by TRAP assay
Measurement: IC50 = 93110.79 nM (pChEMBL 4.03000020980835)
Descriptors: MW 381.39, ALogP 3.45, HBA 6, HBD 0, PSA 94.27, QED 0.6
Compound (SMILES): CC(=O)N1N=C(c2ccc(F)cc2)CC1c1ccc2c(c1)OCO2
InChIKey: ABGQICRXAWVMLP-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human SGC7901 cells by TRAP assay
Measurement: IC50 = 7294.58 nM (pChEMBL 5.139999866485596)
Descriptors: MW 326.33, ALogP 3.25, HBA 4, HBD 0, PSA 51.13, QED 0.85
Compound (SMILES): CC(=O)N1N=C(c2ccc(Cl)cc2)CC1c1ccc2c(c1)OCO2
InChIKey: VADRURNWPYMJLW-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human SGC7901 cells by TRAP assay
Measurement: IC50 = 6698.85 nM (pChEMBL 5.170000076293945)
Descriptors: MW 342.78, ALogP 3.77, HBA 4, HBD 0, PSA 51.13, QED 0.83
Compound (SMILES): COc1ccc(C2=NN(C(C)=O)C(c3ccc4c(c3)OCO4)C2)cc1
InChIKey: MVYIJGFELZBKGF-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human SGC7901 cells by TRAP assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 338.36, ALogP 3.12, HBA 5, HBD 0, PSA 60.36, QED 0.86
Compound (SMILES): CC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)CC1c1ccc2c(c1)OCO2
InChIKey: UKRUODORKNYEGN-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human SGC7901 cells by TRAP assay
Measurement: IC50 = 8709.64 nM (pChEMBL 5.059999942779541)
Descriptors: MW 353.33, ALogP 3.02, HBA 6, HBD 0, PSA 94.27, QED 0.62
Compound (SMILES): CC(=O)N1N=C(c2ccccc2)CC1c1ccc2c(c1)OCCO2
InChIKey: LVQWMXINLBWGOR-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human SGC7901 cells by TRAP assay
Measurement: IC50 = 18492.69 nM (pChEMBL 4.730000019073486)
Descriptors: MW 322.36, ALogP 3.16, HBA 4, HBD 0, PSA 51.13, QED 0.85
Compound (SMILES): CC(=O)N1N=C(c2ccc(F)cc2)CC1c1ccc2c(c1)OCCO2
InChIKey: CQPMTRYDCYKMHV-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human SGC7901 cells by TRAP assay
Measurement: IC50 = 25703.96 nM (pChEMBL 4.590000152587891)
Descriptors: MW 340.35, ALogP 3.29, HBA 4, HBD 0, PSA 51.13, QED 0.84
Compound (SMILES): CC(=O)N1N=C(c2ccc(Cl)cc2)CC1c1ccc2c(c1)OCCO2
InChIKey: XGKDISZPYWHGMB-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human SGC7901 cells by TRAP assay
Measurement: IC50 = 23823.19 nM (pChEMBL 4.619999885559082)
Descriptors: MW 356.81, ALogP 3.81, HBA 4, HBD 0, PSA 51.13, QED 0.82
Compound (SMILES): CC(=O)N1N=C(c2ccc(Br)cc2)CC1c1ccc2c(c1)OCCO2
InChIKey: QVJUNMIQQVVAII-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human SGC7901 cells by TRAP assay
Measurement: IC50 = 22908.68 nM (pChEMBL 4.639999866485596)
Descriptors: MW 401.26, ALogP 3.92, HBA 4, HBD 0, PSA 51.13, QED 0.77
Compound (SMILES): CC(=O)N1N=C(c2ccc(C)cc2)CC1c1ccc2c(c1)OCCO2
InChIKey: AKJYYOUOAYLCPE-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human SGC7901 cells by TRAP assay
Measurement: IC50 = 13396.77 nM (pChEMBL 4.869999885559082)
Descriptors: MW 336.39, ALogP 3.46, HBA 4, HBD 0, PSA 51.13, QED 0.84
Compound (SMILES): COc1ccc(C2=NN(C(C)=O)C(c3ccc4c(c3)OCCO4)C2)cc1
InChIKey: ZYUSMLCMAZYUDG-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human SGC7901 cells by TRAP assay
Measurement: IC50 = 10592.54 nM (pChEMBL 4.96999979019165)
Descriptors: MW 352.39, ALogP 3.16, HBA 5, HBD 0, PSA 60.36, QED 0.85
Compound (SMILES): CC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)CC1c1ccc2c(c1)OCCO2
InChIKey: WBEAAWMCCPVDLL-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human SGC7901 cells by TRAP assay
Measurement: IC50 = 37411.06 nM (pChEMBL 4.429999828338623)
Descriptors: MW 367.36, ALogP 3.06, HBA 6, HBD 0, PSA 94.27, QED 0.61
Compound (SMILES): CC(=O)N1N=C(c2ccccc2)CC1c1ccc2c(c1)OCCCO2
InChIKey: TVTANTTXMLBIDA-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human SGC7901 cells by TRAP assay
Measurement: IC50 = 68233.87 nM (pChEMBL 4.170000076293945)
Descriptors: MW 336.39, ALogP 3.55, HBA 4, HBD 0, PSA 51.13, QED 0.84
Compound (SMILES): COc1ccc(CNc2c(CO)cnc3c(C4CC4)cc(C#N)cc23)cc1Cl
InChIKey: FGBIHGKWPVSHSO-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10 (unknown origin) using FAM-cGMP and FAM-cAMP as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.87, ALogP 4.75, HBA 5, HBD 2, PSA 78.17, QED 0.63
Compound (SMILES): COc1ccc(CNc2c(CO)cnc3c(N(C)C)cc(C#N)cc23)cc1Cl
InChIKey: YMTICTKFJDXTTA-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of PDE11 (unknown origin) using FAM-cGMP and FAM-cAMP as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.88, ALogP 3.94, HBA 6, HBD 2, PSA 81.41, QED 0.66
Compound (SMILES): COc1ccc(CNc2c(CO)cnc3c(NCCN(C)C)cc(C#N)cc23)cc1Cl
InChIKey: OSFXKBDOLXBQRH-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin) using FAM-cGMP as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 439.95, ALogP 3.85, HBA 7, HBD 3, PSA 93.44, QED 0.47
Compound (SMILES): CCNc1cc(C#N)cc2c(NCc3ccc(OC)c(Cl)c3)c(CO)cnc12
InChIKey: GUENIZGYQBMAID-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin) using FAM-cGMP as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 396.88, ALogP 4.3, HBA 6, HBD 3, PSA 90.2, QED 0.55
Compound (SMILES): COc1ccc(CNc2c(CO)cnc3c(NC4CC4)cc(C#N)cc23)cc1Cl
InChIKey: GHJDCBLOJCESHI-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin) using FAM-cGMP as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 408.89, ALogP 4.45, HBA 6, HBD 3, PSA 90.2, QED 0.53
Compound (SMILES): COc1ccc(CNc2c(CO)cnc3c(N4CCOCC4)cc(C#N)cc23)cc1Cl
InChIKey: AOSQOVNSDOMLNJ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin) using FAM-cGMP as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 438.92, ALogP 3.71, HBA 7, HBD 2, PSA 90.64, QED 0.61
Compound (SMILES): COc1ccc(C[C@@H](OC(=O)/C=C/c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)C(=O)O)cc1OC
InChIKey: HTYCVVAAKRVDGM-LKCJCFKCSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12 (unknown origin)
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 568.62, ALogP 6.11, HBA 7, HBD 1, PSA 100.52, QED 0.14
Compound (SMILES): COc1ccc(C[C@H](OC(=O)/C=C/c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)C(=O)O)cc1OC
InChIKey: HTYCVVAAKRVDGM-IPXXLZSSSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12 (unknown origin)
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 568.62, ALogP 6.11, HBA 7, HBD 1, PSA 100.52, QED 0.14
Compound (SMILES): O=C1c2cccc3cccc(c23)C(=O)N1CCNCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIKey: UPLUIYHKSADQOZ-UHFFFAOYSA-N
Target: Beta-hexosaminidase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P07686
Assay: Competitive inhibition of human beta-N-acetyl-D-hexosaminidase-B using 4-Methylumbelliferyl N-acetyl-beta-D-glucosaminide as substrate assessed as release of 4-Methylumbelliferyl fluorophore measured for 7 mins
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 463.49, ALogP 3.47, HBA 5, HBD 1, PSA 86.79, QED 0.35
Compound (SMILES): O=c1c2ccccc2oc2c(Cl)ccc(Cn3ccnc3)c12
InChIKey: HJWKBORBWDDYTP-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli co-expressing rat NADPH-P450-reductase using progesterone as substrate
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 310.74, ALogP 3.84, HBA 4, HBD 0, PSA 48.03, QED 0.53
Compound (SMILES): O=c1c2ccccc2oc2c(I)ccc(Cn3ccnc3)c12
InChIKey: CQLIPWIEUHGXSZ-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli co-expressing rat NADPH-P450-reductase using progesterone as substrate
Measurement: IC50 = 1346 nM (pChEMBL 5.869999885559082)
Descriptors: MW 402.19, ALogP 3.8, HBA 4, HBD 0, PSA 48.03, QED 0.38
Compound (SMILES): O=c1c2ccccc2oc2c(-c3ccccc3)ccc(Cn3ccnc3)c12
InChIKey: FVGABYVKVCLPEN-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli co-expressing rat NADPH-P450-reductase using progesterone as substrate
Measurement: IC50 = 1886 nM (pChEMBL 5.71999979019165)
Descriptors: MW 352.39, ALogP 4.86, HBA 4, HBD 0, PSA 48.03, QED 0.44
Compound (SMILES): COc1ccc(Cn2ccnc2)c2c(=O)c3ccccc3oc12
InChIKey: KZCZRCOPRXZPOC-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli co-expressing rat NADPH-P450-reductase using progesterone as substrate
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 306.32, ALogP 3.2, HBA 5, HBD 0, PSA 57.26, QED 0.55
Compound (SMILES): CCOc1ccc(Cn2ccnc2)c2c(=O)c3ccccc3oc12
InChIKey: UWMHIDPZOBFNGJ-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli co-expressing rat NADPH-P450-reductase using progesterone as substrate
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 320.35, ALogP 3.59, HBA 5, HBD 0, PSA 57.26, QED 0.54
Compound (SMILES): CC(C)Oc1ccc(Cn2ccnc2)c2c(=O)c3ccccc3oc12
InChIKey: BQQDPXLFMKRBHT-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli co-expressing rat NADPH-P450-reductase using progesterone as substrate
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 334.38, ALogP 3.98, HBA 5, HBD 0, PSA 57.26, QED 0.53
Compound (SMILES): CC(C)CCOc1ccc(Cn2ccnc2)c2c(=O)c3ccccc3oc12
InChIKey: ZWHZNYABNPIRLV-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli co-expressing rat NADPH-P450-reductase using progesterone as substrate
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 362.43, ALogP 4.62, HBA 5, HBD 0, PSA 57.26, QED 0.47
Compound (SMILES): CCC(C)Oc1ccc(Cn2ccnc2)c2c(=O)c3ccccc3oc12
InChIKey: LBQPGQYUZRSKKW-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli co-expressing rat NADPH-P450-reductase using progesterone as substrate
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 348.4, ALogP 4.37, HBA 5, HBD 0, PSA 57.26, QED 0.5
Compound (SMILES): O=c1c2ccccc2oc2c(OCC3CC3)ccc(Cn3ccnc3)c12
InChIKey: NKWUYAGAAIUZCU-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli co-expressing rat NADPH-P450-reductase using progesterone as substrate
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 346.39, ALogP 3.98, HBA 5, HBD 0, PSA 57.26, QED 0.51
Compound (SMILES): O=c1c2ccccc2oc2c(OC3CCCC3)ccc(Cn3ccnc3)c12
InChIKey: KUGSZDPIYOMNBS-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli co-expressing rat NADPH-P450-reductase using progesterone as substrate
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 360.41, ALogP 4.51, HBA 5, HBD 0, PSA 57.26, QED 0.5
Compound (SMILES): O=c1c2ccccc2oc2c(O)ccc(Cn3ccnc3)c12
InChIKey: PHSPPOUTJWWXDM-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli co-expressing rat NADPH-P450-reductase using progesterone as substrate
Measurement: IC50 = 493 nM (pChEMBL 6.309999942779541)
Descriptors: MW 292.29, ALogP 2.9, HBA 5, HBD 1, PSA 68.26, QED 0.58
Compound (SMILES): Nc1ccc(Cn2ccnc2)c2c(=O)c3ccccc3oc12
InChIKey: MACHXOVCFVAJRE-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli co-expressing rat NADPH-P450-reductase using progesterone as substrate
Measurement: IC50 = 1737 nM (pChEMBL 5.760000228881836)
Descriptors: MW 291.31, ALogP 2.77, HBA 5, HBD 1, PSA 74.05, QED 0.46
Compound (SMILES): CN1CCN(CCNC(=O)c2ccc(C(=O)NO)cc2)CC1
InChIKey: LTGGLOIVZJRPDI-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) assessed as fluorescence intensity measured after 60 mins incubation at room temperature by trypsin-free microfluidic lab-on-a-chip assay
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 306.37, ALogP -0.22, HBA 5, HBD 3, PSA 84.91, QED 0.52
Compound (SMILES): O=C(NO)c1ccc(C(=O)NCCc2ccncc2)cc1
InChIKey: XJUUYALJVALNFT-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) assessed as fluorescence intensity measured after 60 mins incubation at room temperature by trypsin-free microfluidic lab-on-a-chip assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 285.3, ALogP 1.17, HBA 4, HBD 3, PSA 91.32, QED 0.57
Compound (SMILES): O=C(NO)c1ccc(C(=O)NCCc2ccccc2)cc1
InChIKey: UKIHJVNAWJGYAJ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) assessed as fluorescence intensity measured after 60 mins incubation at room temperature by trypsin-free microfluidic lab-on-a-chip assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 284.31, ALogP 1.78, HBA 3, HBD 3, PSA 78.43, QED 0.58
Compound (SMILES): O=C(NO)c1ccc(C(=O)NCc2ccccc2)cc1
InChIKey: TUFKQRHNFPOOSZ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) assessed as fluorescence intensity measured after 60 mins incubation at room temperature by trypsin-free microfluidic lab-on-a-chip assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 270.29, ALogP 1.74, HBA 3, HBD 3, PSA 78.43, QED 0.58
Compound (SMILES): O=C(NO)c1ccc(C(=O)Nc2ccccc2)cc1
InChIKey: HCPFWRDPFXZWGW-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) assessed as fluorescence intensity measured after 60 mins incubation at room temperature by trypsin-free microfluidic lab-on-a-chip assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 256.26, ALogP 2.06, HBA 3, HBD 3, PSA 78.43, QED 0.58
Compound (SMILES): CNC(=O)c1ccc(C(=O)NO)cc1
InChIKey: PVWFSNDIULQQLV-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) assessed as fluorescence intensity measured after 60 mins incubation at room temperature by trypsin-free microfluidic lab-on-a-chip assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 194.19, ALogP 0.17, HBA 3, HBD 3, PSA 78.43, QED 0.46
Compound (SMILES): O=C(NO)C1=CCCCC1
InChIKey: NMUKJRPCVOESRU-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) assessed as fluorescence intensity measured after 60 mins incubation at room temperature by trypsin-free microfluidic lab-on-a-chip assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 141.17, ALogP 0.99, HBA 2, HBD 2, PSA 49.33, QED 0.42
Compound (SMILES): O=C(NO)C1CCCCC1
InChIKey: RFWDAWXPYZTVSN-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) assessed as fluorescence intensity measured after 60 mins incubation at room temperature by trypsin-free microfluidic lab-on-a-chip assay
Measurement: IC50 = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 143.19, ALogP 1.07, HBA 2, HBD 2, PSA 49.33, QED 0.43
Compound (SMILES): O=C(NO)C1=CCCC1
InChIKey: RYYGSXXWQSXKRP-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of HDAC7 (unknown origin) assessed as fluorescence intensity measured after 60 mins incubation at room temperature by trypsin-free microfluidic lab-on-a-chip assay
Measurement: IC50 = 12610 nM (pChEMBL 4.900000095367432)
Descriptors: MW 127.14, ALogP 0.6, HBA 2, HBD 2, PSA 49.33, QED 0.4
Compound (SMILES): Cc1c(C(=O)N2CCOc3ccc(-c4ccc(N)nc4)cc3C2)ccc(S(C)(=O)=O)c1F
InChIKey: LNFBAYSBVQBKFR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate after 2 hrs by luminescence assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 455.51, ALogP 3.22, HBA 6, HBD 1, PSA 102.59, QED 0.65
Compound (SMILES): O=C(c1ccc(C(=O)C(F)(F)F)cc1)N1CCOc2ccc(-c3cnc4ccccc4c3)cc2C1
InChIKey: BRPVOIKSYPEHFJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 476.45, ALogP 5.68, HBA 4, HBD 0, PSA 59.5, QED 0.36
Compound (SMILES): COc1ccc(/C=N/Nc2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)cc1
InChIKey: UKEASMXMANFUQZ-DXALFEDPSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in HEK cells
Measurement: Ki = 687 nM (pChEMBL 6.159999847412109)
Descriptors: MW 415.41, ALogP -0.53, HBA 12, HBD 5, PSA 173.16, QED 0.26
Compound (SMILES): COc1ccc(/C=N/Nc2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)cc1Cl
InChIKey: JNEZRDXYUBGOKN-PLCCKCANSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 32.1 nM (pChEMBL 7.489999771118164)
Descriptors: MW 449.86, ALogP 0.13, HBA 12, HBD 5, PSA 173.16, QED 0.26
Compound (SMILES): Nc1nc(N/N=C/[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: RLCQGQPGSYBEDP-JQPUYDDXSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]CGS21680 from adenosine A2A receptor in rat brain striatal membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 459.42, ALogP -5.15, HBA 16, HBD 10, PSA 265.08, QED 0.12
Compound (SMILES): Nc1nc(N/N=C/[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CO)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: RLCQGQPGSYBEDP-XRDMQWOTSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human recombinant adenosine A2B receptor expressed in CHO cells after 75 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 459.42, ALogP -5.15, HBA 16, HBD 10, PSA 265.08, QED 0.12
Compound (SMILES): Nc1nc(N/N=C/[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: RLCQGQPGSYBEDP-ZOZXLXTESA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]CGS21680 from adenosine A2A receptor in rat brain striatal membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 459.42, ALogP -5.15, HBA 16, HBD 10, PSA 265.08, QED 0.12
Compound (SMILES): Nc1nc(N/N=C/[C@@H](O)[C@@H](O)[C@@H](O)CO)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: AJWNCIYQWILMPY-VGNVNQILSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]CGS21680 from adenosine A2A receptor in rat brain striatal membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 429.39, ALogP -4.51, HBA 15, HBD 9, PSA 244.85, QED 0.14
Compound (SMILES): Nc1nc(N/N=C(\CO)[C@H](O)[C@@H](O)[C@@H](O)CO)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: MZENWSWZCKXLCV-LKGYGSHOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]CGS21680 from adenosine A2A receptor in rat brain striatal membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 459.42, ALogP -5.14, HBA 16, HBD 10, PSA 265.08, QED 0.12
Compound (SMILES): CN(/N=C/[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)c1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: MTRJNDCBTMBPQS-CBLHINKZSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]CGS21680 from adenosine A2A receptor in rat brain striatal membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 473.44, ALogP -5.12, HBA 16, HBD 9, PSA 256.29, QED 0.12
Compound (SMILES): CN(/N=C/[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO)c1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: MTRJNDCBTMBPQS-PHHVLQSPSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]CGS21680 from adenosine A2A receptor in rat brain striatal membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 473.44, ALogP -5.12, HBA 16, HBD 9, PSA 256.29, QED 0.12
Compound (SMILES): CN(/N=C/[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)c1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: MTRJNDCBTMBPQS-RCJJDBCTSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]CGS21680 from adenosine A2A receptor in rat brain striatal membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 473.44, ALogP -5.12, HBA 16, HBD 9, PSA 256.29, QED 0.12
Compound (SMILES): CN(/N=C/[C@@H](O)[C@@H](O)[C@@H](O)CO)c1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: UQPZPTPDHQUCFA-RUEBTFFISA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]CGS21680 from adenosine A2A receptor in rat brain striatal membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 443.42, ALogP -4.48, HBA 15, HBD 8, PSA 236.06, QED 0.14
Compound (SMILES): CN(/N=C(\CO)[C@H](O)[C@@H](O)[C@@H](O)CO)c1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: QZCGMRPYAKHLLN-GQMGTPALSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]CGS21680 from adenosine A2A receptor in rat brain striatal membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 473.44, ALogP -5.12, HBA 16, HBD 9, PSA 256.29, QED 0.12
Compound (SMILES): CN(NC(=O)Nc1ccccc1)c1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: NYUIMXRMRMFLLO-XNIJJKJLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 430.43, ALogP -0.81, HBA 11, HBD 6, PSA 183.91, QED 0.28
Compound (SMILES): CN(NC(=S)Nc1ccccc1)c1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: JKXMCPNUMLJGHT-XNIJJKJLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 446.49, ALogP -0.64, HBA 11, HBD 6, PSA 166.84, QED 0.22
Compound (SMILES): Nc1nc(N/N=C/c2ccc(Cl)cc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: CFRIPBAEDXQEHL-KFFALWPESA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]CGS21680 from adenosine A2A receptor in rat brain striatal membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 419.83, ALogP 0.12, HBA 11, HBD 5, PSA 163.93, QED 0.29
Compound (SMILES): Nc1nc(N/N=C/c2ccc(Cl)c(Cl)c2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: LSXBLWXYLUIATR-DFIADRNUSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]CGS21680 from adenosine A2A receptor in rat brain striatal membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 24.4 nM (pChEMBL 7.610000133514404)
Descriptors: MW 454.27, ALogP 0.77, HBA 11, HBD 5, PSA 163.93, QED 0.28
Compound (SMILES): Nc1nc(N/N=C/c2ccc(Cl)cc2O)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: KOQSWWCKKCGJTG-OUBCPRSASA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 435.83, ALogP -0.17, HBA 12, HBD 6, PSA 184.16, QED 0.23
Compound (SMILES): CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1
InChIKey: IVNRPSKTRKQRGY-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at GAL4-fused human LXRalpha expressed in HEK293T cells assessed as activation of basal transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 427.37, ALogP 4.21, HBA 3, HBD 1, PSA 57.61, QED 0.73
Compound (SMILES): CC(=O)Nc1nc(CCc2ccc(NC(=N)N)cc2)cs1
InChIKey: LMDXCMJWFMSUAI-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human VAP-1 expressed in CHO cells using [14C]-benzylamine as substrate preincubated for 30 mins prior to substrate addition measured after 1 hr by scintillation spectrometric analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 303.39, ALogP 2.19, HBA 4, HBD 4, PSA 103.89, QED 0.5
Compound (SMILES): COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OCCCCOc1ccc(-c2nnn[nH]2)cc1
InChIKey: DNDNLFXKQSTINI-WUFINQPMSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of full length human recombinant PDE2A3 using [3H]-cAMP as substrate by scintillation proximity assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 584.72, ALogP 5.96, HBA 8, HBD 1, PSA 114.82, QED 0.17
Compound (SMILES): CN1CCN(c2ncc(-c3csc4c(=O)cc(N5CCOCC5)oc34)cn2)CC1
InChIKey: OJYGAVUXIZEZOW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K p110beta (unknown origin)
Measurement: IC50 = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 413.5, ALogP 1.9, HBA 9, HBD 0, PSA 74.94, QED 0.64