lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(CC#N)cc2)cn2ccnc12
InChIKey: PEMPDWWINXPEKI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase assessed as reduction in biotin-labeled dUTP incorporation into DNA using poly(A) x oligo(dT)15 as template/primer after 1 hr by ELISA
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 394.44, ALogP 4.82, HBA 7, HBD 1, PSA 99.03, QED 0.52
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(Cl)cc2)cn2ccnc12
InChIKey: LZWWSLWKIYMPAZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase assessed as reduction in biotin-labeled dUTP incorporation into DNA using poly(A) x oligo(dT)15 as template/primer after 1 hr by ELISA
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 389.85, ALogP 5.41, HBA 6, HBD 1, PSA 75.24, QED 0.5
Compound (SMILES): N#Cc1ccc(Nc2cn3ccnc3c(Oc3c(F)cc(F)cc3F)n2)cc1
InChIKey: FSVLSSLKMOOIAA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase assessed as reduction in biotin-labeled dUTP incorporation into DNA using poly(A) x oligo(dT)15 as template/primer after 1 hr by ELISA
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 381.32, ALogP 4.55, HBA 6, HBD 1, PSA 75.24, QED 0.56
Compound (SMILES): O=[N+]([O-])c1ccc(Nc2cn3ccnc3c(Oc3c(F)cc(F)cc3F)n2)cc1
InChIKey: CLGFHAUOERUFIV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase assessed as reduction in biotin-labeled dUTP incorporation into DNA using poly(A) x oligo(dT)15 as template/primer after 1 hr by ELISA
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 401.3, ALogP 4.59, HBA 7, HBD 1, PSA 94.59, QED 0.39
Compound (SMILES): Cc1cc(Br)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)cn2ccnc12
InChIKey: HPRXUANHXXHFBL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase assessed as reduction in biotin-labeled dUTP incorporation into DNA using poly(A) x oligo(dT)15 as template/primer after 1 hr by ELISA
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 434.3, ALogP 5.52, HBA 6, HBD 1, PSA 75.24, QED 0.46
Compound (SMILES): Cc1cc(Br)cc(C)c1Oc1nc(Nc2ccc([N+](=O)[O-])cc2)cn2ccnc12
InChIKey: DNGXMDMKJZQQCZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase assessed as reduction in biotin-labeled dUTP incorporation into DNA using poly(A) x oligo(dT)15 as template/primer after 1 hr by ELISA
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 454.28, ALogP 5.55, HBA 7, HBD 1, PSA 94.59, QED 0.31
Compound (SMILES): Cc1cc(Cl)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)cn2ccnc12
InChIKey: IOGZTNVUPGEDMC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase assessed as reduction in biotin-labeled dUTP incorporation into DNA using poly(A) x oligo(dT)15 as template/primer after 1 hr by ELISA
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 389.85, ALogP 5.41, HBA 6, HBD 1, PSA 75.24, QED 0.5
Compound (SMILES): Cc1cc(Cl)cc(C)c1Oc1nc(Nc2ccc([N+](=O)[O-])cc2)cn2ccnc12
InChIKey: RKMNDUWMMFGAHI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase assessed as reduction in biotin-labeled dUTP incorporation into DNA using poly(A) x oligo(dT)15 as template/primer after 1 hr by ELISA
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 409.83, ALogP 5.44, HBA 7, HBD 1, PSA 94.59, QED 0.35
Compound (SMILES): Fc1cc2c(cc1-c1cccnc1)CCc1nncn1-2
InChIKey: LHINEESNXCGXGR-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in V79 MZh cells using [14C]-deoxycorticosterone substrate incubated for 6 hrs by HPTLC method
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 266.28, ALogP 2.57, HBA 4, HBD 0, PSA 43.6, QED 0.68
Compound (SMILES): Fc1cc(-c2cccnc2)cc2c1-n1cnnc1CC2
InChIKey: ADUZVRQZQAEEME-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in V79 MZh cells using [14C]-deoxycorticosterone substrate incubated for 6 hrs by HPTLC method
Measurement: IC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 266.28, ALogP 2.57, HBA 4, HBD 0, PSA 43.6, QED 0.68
Compound (SMILES): Cc1nnc2n1-c1cc(F)c(-c3cccnc3)cc1CC2
InChIKey: IBUSVQUTXJGYEA-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in V79 MZh cells using [14C]-deoxycorticosterone substrate incubated for 6 hrs by HPTLC method
Measurement: IC50 = 12620 nM (pChEMBL 4.900000095367432)
Descriptors: MW 280.31, ALogP 2.88, HBA 4, HBD 0, PSA 43.6, QED 0.69
Compound (SMILES): Cc1nnc2n1-c1c(F)cc(-c3cccnc3)cc1CC2
InChIKey: VDUHEFSHYMIXOE-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in V79 MZh cells using [14C]-deoxycorticosterone substrate incubated for 6 hrs by HPTLC method
Measurement: IC50 = 16990 nM (pChEMBL 4.769999980926514)
Descriptors: MW 280.31, ALogP 2.88, HBA 4, HBD 0, PSA 43.6, QED 0.69
Compound (SMILES): CCc1nnc2n1-c1cc(F)c(-c3cccnc3)cc1CC2
InChIKey: SHECPJPNRZTQSP-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in V79 MZh cells using [14C]-deoxycorticosterone substrate incubated for 6 hrs by HPTLC method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 294.33, ALogP 3.13, HBA 4, HBD 0, PSA 43.6, QED 0.73
Compound (SMILES): CCc1nnc2n1-c1c(F)cc(-c3cccnc3)cc1CC2
InChIKey: FXDXYOMOEKBMTN-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in V79 MZh cells using [14C]-deoxycorticosterone substrate incubated for 6 hrs by HPTLC method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 294.33, ALogP 3.13, HBA 4, HBD 0, PSA 43.6, QED 0.73
Compound (SMILES): CC(C)c1nnc2n1-c1cc(F)c(-c3cccnc3)cc1CC2
InChIKey: PVMXANDZSJKUIA-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in V79 MZh cells using [14C]-deoxycorticosterone substrate incubated for 6 hrs by HPTLC method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 308.36, ALogP 3.69, HBA 4, HBD 0, PSA 43.6, QED 0.72
Compound (SMILES): CC(C)c1nnc2n1-c1c(F)cc(-c3cccnc3)cc1CC2
InChIKey: BDLQQCOEUSDGSO-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in V79 MZh cells using [14C]-deoxycorticosterone substrate incubated for 6 hrs by HPTLC method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 308.36, ALogP 3.69, HBA 4, HBD 0, PSA 43.6, QED 0.72
Compound (SMILES): Fc1cc2c(cc1-c1cccnc1)CCc1nnc(-c3ccccc3)n1-2
InChIKey: UVINDRMMULJBRA-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in V79 MZh cells using [14C]-deoxycorticosterone substrate incubated for 6 hrs by HPTLC method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.38, ALogP 4.23, HBA 4, HBD 0, PSA 43.6, QED 0.55
Compound (SMILES): Fc1cc(-c2cccnc2)cc2c1-n1c(nnc1-c1ccccc1)CC2
InChIKey: FKWIJCMIYXUMPV-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in V79 MZh cells using [14C]-deoxycorticosterone substrate incubated for 6 hrs by HPTLC method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.38, ALogP 4.23, HBA 4, HBD 0, PSA 43.6, QED 0.55
Compound (SMILES): Fc1cc2c(cc1-c1cccnc1)CCc1nnc(Cc3ccccc3)n1-2
InChIKey: XGKYYLVDPVAAFB-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in V79 MZh cells using [14C]-deoxycorticosterone substrate incubated for 6 hrs by HPTLC method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.4, ALogP 4.16, HBA 4, HBD 0, PSA 43.6, QED 0.55
Compound (SMILES): O=C(c1ccccc1)c1nnc2n1-c1c(F)cc(-c3cccnc3)cc1CC2
InChIKey: WJSHAQYNCUAKKV-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in V79 MZh cells using [14C]-deoxycorticosterone substrate incubated for 6 hrs by HPTLC method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.39, ALogP 3.8, HBA 5, HBD 0, PSA 60.67, QED 0.51
Compound (SMILES): Fc1cc2c(cc1-c1cccnc1)CCc1nnc(-c3ccncc3)n1-2
InChIKey: MDQJCNKGZCAMKN-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in V79 MZh cells using [14C]-deoxycorticosterone substrate incubated for 6 hrs by HPTLC method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.37, ALogP 3.63, HBA 5, HBD 0, PSA 56.49, QED 0.56
Compound (SMILES): Fc1cc(-c2cccnc2)cc2c1-n1c(nnc1-c1ccncc1)CC2
InChIKey: KOCAZTLLBBSERK-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in V79 MZh cells using [14C]-deoxycorticosterone substrate incubated for 6 hrs by HPTLC method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.37, ALogP 3.63, HBA 5, HBD 0, PSA 56.49, QED 0.56
Compound (SMILES): COc1cncc(-c2cc(F)c3c(c2)CCc2nnc(C)n2-3)c1
InChIKey: JRPYWHICFPEOQX-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in V79 MZh cells using [14C]-deoxycorticosterone substrate incubated for 6 hrs by HPTLC method
Measurement: IC50 = 20.3 nM (pChEMBL 7.690000057220459)
Descriptors: MW 310.33, ALogP 2.88, HBA 5, HBD 0, PSA 52.83, QED 0.73
Compound (SMILES): Cc1nnc2n1-c1c(F)cc(-c3cncc(C(C)O)c3)cc1CC2
InChIKey: MLLPBNCNYCSIMJ-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in V79 MZh cells using [14C]-deoxycorticosterone substrate incubated for 6 hrs by HPTLC method
Measurement: IC50 = 28.3 nM (pChEMBL 7.550000190734863)
Descriptors: MW 324.36, ALogP 2.93, HBA 5, HBD 1, PSA 63.83, QED 0.79
Compound (SMILES): CC(=O)c1cncc(-c2cc(F)c3c(c2)CCc2nnc(C)n2-3)c1
InChIKey: MPGAEUGQRMSLAG-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in V79 MZh cells using [14C]-deoxycorticosterone substrate incubated for 6 hrs by HPTLC method
Measurement: IC50 = 87.6 nM (pChEMBL 7.059999942779541)
Descriptors: MW 322.34, ALogP 3.08, HBA 5, HBD 0, PSA 60.67, QED 0.68
Compound (SMILES): Cc1nnc2n1-c1c(F)cc(-c3cncc(C(F)(F)F)c3)cc1CC2
InChIKey: NQMQIFCUYNADAL-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in V79 MZh cells using [14C]-deoxycorticosterone substrate incubated for 6 hrs by HPTLC method
Measurement: IC50 = 57.2 nM (pChEMBL 7.239999771118164)
Descriptors: MW 348.3, ALogP 3.89, HBA 4, HBD 0, PSA 43.6, QED 0.63
Compound (SMILES): Cc1nnc2n1-c1c(F)cc(-c3cncc(C#N)c3)cc1CC2
InChIKey: IXVQEKTZKPAJEK-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in V79 MZh cells using [14C]-deoxycorticosterone substrate incubated for 6 hrs by HPTLC method
Measurement: IC50 = 1177.9 nM (pChEMBL 5.929999828338623)
Descriptors: MW 305.32, ALogP 2.75, HBA 5, HBD 0, PSA 67.39, QED 0.69
Compound (SMILES): Cc1nnc2n1-c1c(F)cc(-c3cncc(-c4ccccc4)c3)cc1CC2
InChIKey: JDGJGLSUDLIYIP-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in V79 MZh cells using [14C]-deoxycorticosterone substrate incubated for 6 hrs by HPTLC method
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 356.4, ALogP 4.54, HBA 4, HBD 0, PSA 43.6, QED 0.53
Compound (SMILES): Cc1nnc2n1-c1c(F)cc(-c3cncc4ccccc34)cc1CC2
InChIKey: OFCAEDAYXXBTOQ-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in V79 MZh cells using [14C]-deoxycorticosterone substrate incubated for 6 hrs by HPTLC method
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 330.37, ALogP 4.03, HBA 4, HBD 0, PSA 43.6, QED 0.53
Compound (SMILES): Cc1c(F)cncc1-c1cc(F)c2c(c1)CCc1nnc(C)n1-2
InChIKey: MQHYBBKWHVWRSQ-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhbition Assay: Compounds of the Examples 1 to 3 were assayed for V79-Human-CYP11B2 and V79-Human-CYP11B1 by modifying the protocol described in J. Steroid Biochem. Mol. Biol. 81; 173-179 (2002). V79MZh11B1 and V79MZh11B2 cells (8x105 cells/well) were grown on 24-well culture plates until confluence. Before testing, the DMEM culture medium was removed and 450 ul of fresh DMEM containing the inhibitor was added to each well. After a preincubation step of 60 min at 37° C., the reaction was started by the addition of 50 ul of DMEM in which the substrate deoxycorticosterone (containing 0.15 uCi of [1,2-3H]-deoxycorticosterone in ethanol, final test concentration 100 nM) was dissolved. Incubation times were 25 min for V79MZh11B1 and 50 min for V79MZh11B2 cells at 37° C., respectively. The enzyme reactions were stopped by extracting the supernatant with ethyl acetate. Samples were centrifuged (10.000 g, 5 min) and the solvent was pipetted into fresh cups. After evaporation of the solvent, the steroids were redissolved in 40 ul of methanol (50:50, v/v) and analyzed by HPLC. Detection and quantification of the steroids were performed using a radioflow detector.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 312.32, ALogP 3.32, HBA 4, HBD 0, PSA 43.6, QED 0.69
Compound (SMILES): Fc1cncc(-c2cc(F)c3c(c2)CCc2nncn2-3)c1
InChIKey: LYMZNMZGYODBHC-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in V79 MZh cells using [14C]-deoxycorticosterone substrate incubated for 6 hrs by HPTLC method
Measurement: IC50 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 284.27, ALogP 2.71, HBA 4, HBD 0, PSA 43.6, QED 0.69
Compound (SMILES): Cc1c(F)cncc1-c1cc(F)c2c(c1)CCc1nncn1-2
InChIKey: YJFBVPNZYHPDTB-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in V79 MZh cells using [14C]-deoxycorticosterone substrate incubated for 6 hrs by HPTLC method
Measurement: IC50 = 42.5 nM (pChEMBL 7.369999885559082)
Descriptors: MW 298.3, ALogP 3.01, HBA 4, HBD 0, PSA 43.6, QED 0.69
Compound (SMILES): Cc1cn(CCn2cnc(-c3ccccc3)c2-c2ccc(C#N)cc2)nn1
InChIKey: OAPIWVHFYSEARE-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF8
Assay: Displacement of H3K14Ac from BAZ2B (unknown origin) preincubated for 30 mins with non-biotinylated peptide followed by addition of biotinylated peptide measured after 30 mins by AlphaScreen assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 354.42, ALogP 3.69, HBA 6, HBD 0, PSA 72.32, QED 0.55
Compound (SMILES): Cc1cn(CCn2cnc(-c3ccncc3)c2-c2ccc(C#N)cc2)nn1
InChIKey: NWEAKLPLOYEEQP-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF8
Assay: Displacement of H3K14Ac from BAZ2B (unknown origin) preincubated for 30 mins with non-biotinylated peptide followed by addition of biotinylated peptide measured after 30 mins by AlphaScreen assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 355.41, ALogP 3.08, HBA 7, HBD 0, PSA 85.21, QED 0.55
Compound (SMILES): Cc1cn(CCn2cnc(-c3cccnc3)c2-c2ccc(C#N)cc2)nn1
InChIKey: AYOODHRHAKJJKM-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF8
Assay: Displacement of H3K14Ac from BAZ2B (unknown origin) preincubated for 30 mins with non-biotinylated peptide followed by addition of biotinylated peptide measured after 30 mins by AlphaScreen assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 355.41, ALogP 3.08, HBA 7, HBD 0, PSA 85.21, QED 0.55
Compound (SMILES): Cc1cn(CCn2cnc(-c3cncs3)c2-c2ccc(C#N)cc2)nn1
InChIKey: HXWRSUHPEAKYQN-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF9
Assay: Inhibition of BAZ2A (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 361.43, ALogP 3.15, HBA 8, HBD 0, PSA 85.21, QED 0.55
Compound (SMILES): Cc1cn(CCn2cnc(-c3cc(C)no3)c2-c2ccc(C#N)cc2)nn1
InChIKey: WTEMIPURYPCPAP-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF9
Assay: Inhibition of BAZ2A (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 359.39, ALogP 2.99, HBA 8, HBD 0, PSA 98.35, QED 0.54
Compound (SMILES): Cc1cn(CCn2cncc2-c2ccc(C#N)cc2)nn1
InChIKey: LYXPBOVOLCOITB-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF9
Assay: Inhibition of BAZ2A (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 278.32, ALogP 2.02, HBA 6, HBD 0, PSA 72.32, QED 0.73
Compound (SMILES): Cc1cn(CCn2cnc(-c3cnn(C)c3)c2-c2ccc(C#N)cc2)nn1
InChIKey: YPRKVQKJNRKXFN-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF9
Assay: Inhibition of BAZ2A (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 358.41, ALogP 2.42, HBA 8, HBD 0, PSA 90.14, QED 0.55
Compound (SMILES): Cn1cc(-c2ncn(C)c2-c2ccc(C#N)cc2)cn1
InChIKey: VAUVMLDUCKXMEV-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF9
Assay: Inhibition of BAZ2A (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 263.3, ALogP 2.36, HBA 5, HBD 0, PSA 59.43, QED 0.71
Compound (SMILES): Cc1cn(Cn2cnc(-c3cnn(C)c3)c2-c2ccc(C#N)cc2F)nn1
InChIKey: GKCJFZAKIAOKBK-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF9
Assay: Inhibition of BAZ2A (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 362.37, ALogP 2.37, HBA 8, HBD 0, PSA 90.14, QED 0.56
Compound (SMILES): Cc1cn(Cn2cnc(-c3cnn(C)c3)c2-c2ccc(C#N)c(F)c2)nn1
InChIKey: SLVMDFGFHWCYDS-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF9
Assay: Inhibition of BAZ2A (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 362.37, ALogP 2.37, HBA 8, HBD 0, PSA 90.14, QED 0.56
Compound (SMILES): Cc1cn(Cn2cnc(-c3cnn(C)c3)c2-c2ccc([N+](=O)[O-])cc2)nn1
InChIKey: GTOATASLSLQVCO-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF9
Assay: Inhibition of BAZ2A (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 364.37, ALogP 2.26, HBA 9, HBD 0, PSA 109.49, QED 0.4
Compound (SMILES): CCn1c(CNc2ccc(C(=N)N)cc2F)nc2cc(C(=O)N(CCC(=O)O)c3ccccc3F)ccc21
InChIKey: IXZRETUOHYOMNR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using Ac-FVR-AMC as substrate incubated for 10 mins prior to substrate addition measured for 10 min by fluorescence assay
Measurement: IC50 = 3.71 nM (pChEMBL 8.430000305175781)
Descriptors: MW 520.54, ALogP 4.35, HBA 6, HBD 4, PSA 137.33, QED 0.18
Compound (SMILES): CCn1c(CNc2ccc(C(=N)N)cc2F)nc2cc(C(=O)N(CCC(=O)O)c3cccc(OC)c3)ccc21
InChIKey: VAVOSXMRECUDQH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using Ac-FVR-AMC as substrate incubated for 10 mins prior to substrate addition measured for 10 min by fluorescence assay
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 532.58, ALogP 4.22, HBA 7, HBD 4, PSA 146.56, QED 0.17
Compound (SMILES): CCn1c(CNc2ccc(C(=N)N)cc2F)nc2cc(C(=O)N(CCC(=O)O)c3cccc(F)c3)ccc21
InChIKey: BPSNCXSWJKHOLW-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using Ac-FVR-AMC as substrate incubated for 10 mins prior to substrate addition measured for 10 min by fluorescence assay
Measurement: IC50 = 4.92 nM (pChEMBL 8.3100004196167)
Descriptors: MW 520.54, ALogP 4.35, HBA 6, HBD 4, PSA 137.33, QED 0.18
Compound (SMILES): CCn1c(CNc2ccc(C(=N)N)cc2F)nc2cc(C(=O)N(CCC(=O)O)c3ccc(OC)cc3)ccc21
InChIKey: DIDZBBLRDSTKCE-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using Ac-FVR-AMC as substrate incubated for 10 mins prior to substrate addition measured for 10 min by fluorescence assay
Measurement: IC50 = 23.3 nM (pChEMBL 7.630000114440918)
Descriptors: MW 532.58, ALogP 4.22, HBA 7, HBD 4, PSA 146.56, QED 0.17
Compound (SMILES): CCn1c(CNc2ccc(C(=N)N)cc2F)nc2cc(C(=O)N(CCC(=O)O)c3ccc(F)cc3)ccc21
InChIKey: VOUZBDCMLRKPJO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using Ac-FVR-AMC as substrate incubated for 10 mins prior to substrate addition measured for 10 min by fluorescence assay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 520.54, ALogP 4.35, HBA 6, HBD 4, PSA 137.33, QED 0.18
Compound (SMILES): CCn1c(CNc2ccc(C(=N)N)cc2F)nc2cc(C(=O)N(CCC(=O)O)c3ccc(Cl)cc3)ccc21
InChIKey: CROWVEKUOCYWCS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using Ac-FVR-AMC as substrate incubated for 10 mins prior to substrate addition measured for 10 min by fluorescence assay
Measurement: IC50 = 13.61 nM (pChEMBL 7.869999885559082)
Descriptors: MW 537, ALogP 4.87, HBA 6, HBD 4, PSA 137.33, QED 0.17
Compound (SMILES): Cn1c(CNc2ccc(C(=N)N)cc2)nc2cc(C(=O)N(CCC(=O)O)c3ccccc3F)ccc21
InChIKey: MGYJAWXXBHSYJR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using Ac-FVR-AMC as substrate incubated for 10 mins prior to substrate addition measured for 10 min by fluorescence assay
Measurement: IC50 = 3.23 nM (pChEMBL 8.489999771118164)
Descriptors: MW 488.52, ALogP 3.73, HBA 6, HBD 4, PSA 137.33, QED 0.21
Compound (SMILES): CCn1c(CNc2ccc(C(=N)N)cc2F)nc2cc(C(=O)N(CCC(=O)O)c3ccccn3)ccc21
InChIKey: FYWSZWQUPJQUBF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using Ac-FVR-AMC as substrate incubated for 10 mins prior to substrate addition measured for 10 min by fluorescence assay
Measurement: IC50 = 3.39 nM (pChEMBL 8.470000267028809)
Descriptors: MW 503.54, ALogP 3.61, HBA 7, HBD 4, PSA 150.22, QED 0.19
Compound (SMILES): CCn1c(CNc2ccc(C(=N)N)cc2F)nc2cc(C(=O)N(CCC(=O)O)c3ccc(C)cn3)ccc21
InChIKey: YWELKWQVPBDJPT-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using Ac-FVR-AMC as substrate incubated for 10 mins prior to substrate addition measured for 10 min by fluorescence assay
Measurement: IC50 = 19.16 nM (pChEMBL 7.71999979019165)
Descriptors: MW 517.57, ALogP 3.92, HBA 7, HBD 4, PSA 150.22, QED 0.18
Compound (SMILES): Brc1cccc(OCCCCCn2ccnc2)c1
InChIKey: NAEQECYVIPSHLJ-UHFFFAOYSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of HO2 in Sprague-Dawley rat brain microsomal fraction assessed as reduction in bilirubin formation incubated for 60 mins by double beam spectrophotometry
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 309.21, ALogP 3.89, HBA 3, HBD 0, PSA 27.05, QED 0.73
Compound (SMILES): Brc1cccc(OCCCCCCn2ccnc2)c1
InChIKey: UUHIGWXJNMLEQX-UHFFFAOYSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of HO2 in Sprague-Dawley rat brain microsomal fraction assessed as reduction in bilirubin formation incubated for 60 mins by double beam spectrophotometry
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 323.23, ALogP 4.29, HBA 3, HBD 0, PSA 27.05, QED 0.68
Compound (SMILES): Ic1ccc(OCCCCCn2ccnc2)cc1
InChIKey: ORCFUAGAPBRSBY-UHFFFAOYSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of HO2 in Sprague-Dawley rat brain microsomal fraction assessed as reduction in bilirubin formation incubated for 60 mins by double beam spectrophotometry
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 356.21, ALogP 3.74, HBA 3, HBD 0, PSA 27.05, QED 0.56
Compound (SMILES): Ic1ccc(OCCCCCCn2ccnc2)cc1
InChIKey: QRPAUYIEHPSLOM-UHFFFAOYSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of HO2 in Sprague-Dawley rat brain microsomal fraction assessed as reduction in bilirubin formation incubated for 60 mins by double beam spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.23, ALogP 4.13, HBA 3, HBD 0, PSA 27.05, QED 0.52
Compound (SMILES): c1ccc2oc(SCCCn3ccnc3)nc2c1
InChIKey: JXUGEQVAYBBTLU-UHFFFAOYSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of HO2 in Sprague-Dawley rat brain microsomal fraction assessed as reduction in bilirubin formation incubated for 60 mins by double beam spectrophotometry
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 259.33, ALogP 3.21, HBA 5, HBD 0, PSA 43.85, QED 0.52
Compound (SMILES): c1ccc2oc(SCCCCn3ccnc3)nc2c1
InChIKey: MYIAGPOPZQOEMK-UHFFFAOYSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of HO2 in Sprague-Dawley rat brain microsomal fraction assessed as reduction in bilirubin formation incubated for 60 mins by double beam spectrophotometry
Measurement: IC50 = 74100 nM (pChEMBL 4.130000114440918)
Descriptors: MW 273.36, ALogP 3.6, HBA 5, HBD 0, PSA 43.85, QED 0.51
Compound (SMILES): c1ccc2sc(SCCCn3ccnc3)nc2c1
InChIKey: BHOXXXRIVNAEOW-UHFFFAOYSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of HO2 in Sprague-Dawley rat brain microsomal fraction assessed as reduction in bilirubin formation incubated for 60 mins by double beam spectrophotometry
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 275.4, ALogP 3.68, HBA 5, HBD 0, PSA 30.71, QED 0.53
Compound (SMILES): c1ccc2sc(SCCCCn3ccnc3)nc2c1
InChIKey: WKDAWKVFNCAMTJ-UHFFFAOYSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of HO2 in Sprague-Dawley rat brain microsomal fraction assessed as reduction in bilirubin formation incubated for 60 mins by double beam spectrophotometry
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 289.43, ALogP 4.07, HBA 5, HBD 0, PSA 30.71, QED 0.51
Compound (SMILES): c1ccc2sc(SCCCCCn3ccnc3)nc2c1
InChIKey: CZEXNLLYEFJMEZ-UHFFFAOYSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of HO2 in Sprague-Dawley rat brain microsomal fraction assessed as reduction in bilirubin formation incubated for 60 mins by double beam spectrophotometry
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 303.46, ALogP 4.46, HBA 5, HBD 0, PSA 30.71, QED 0.48
Compound (SMILES): Clc1ccc2sc(SCCCn3ccnc3)nc2c1
InChIKey: VYMAWDPQDMCRQX-UHFFFAOYSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of HO2 in Sprague-Dawley rat brain microsomal fraction assessed as reduction in bilirubin formation incubated for 60 mins by double beam spectrophotometry
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 309.85, ALogP 4.33, HBA 5, HBD 0, PSA 30.71, QED 0.52
Compound (SMILES): Clc1ccc2sc(SCCCCn3ccnc3)nc2c1
InChIKey: YPPJXYVWXQGEMP-UHFFFAOYSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of HO2 in Sprague-Dawley rat brain microsomal fraction assessed as reduction in bilirubin formation incubated for 60 mins by double beam spectrophotometry
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 323.87, ALogP 4.72, HBA 5, HBD 0, PSA 30.71, QED 0.49
Compound (SMILES): Clc1ccc2sc(SCCCCCn3ccnc3)nc2c1
InChIKey: ISHOSZWXUJZMLH-UHFFFAOYSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of HO2 in Sprague-Dawley rat brain microsomal fraction assessed as reduction in bilirubin formation incubated for 60 mins by double beam spectrophotometry
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 337.9, ALogP 5.11, HBA 5, HBD 0, PSA 30.71, QED 0.44
Compound (SMILES): O=c1oc2ccccc2n1CCCCn1ccnc1
InChIKey: XHEIKTCZFWIPKO-UHFFFAOYSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of HO2 in Sprague-Dawley rat brain microsomal fraction assessed as reduction in bilirubin formation incubated for 60 mins by double beam spectrophotometry
Measurement: IC50 = 35500 nM (pChEMBL 4.449999809265137)
Descriptors: MW 257.29, ALogP 2.27, HBA 5, HBD 0, PSA 52.96, QED 0.66
Compound (SMILES): O=c1sc2ccccc2n1CCCn1ccnc1
InChIKey: RIDHTHBFYPJNCI-UHFFFAOYSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of HO2 in Sprague-Dawley rat brain microsomal fraction assessed as reduction in bilirubin formation incubated for 60 mins by double beam spectrophotometry
Measurement: IC50 = 28800 nM (pChEMBL 4.539999961853027)
Descriptors: MW 259.33, ALogP 2.35, HBA 5, HBD 0, PSA 39.82, QED 0.72
Compound (SMILES): Brc1cccc(OCCCCCn2cncn2)c1
InChIKey: WZGRMVGCFWPVIF-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of HO1 in Sprague-Dawley rat spleen microsomal fraction assessed as reduction in bilirubin formation incubated for 60 mins by double beam spectrophotometry
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 310.2, ALogP 3.29, HBA 4, HBD 0, PSA 39.94, QED 0.74
Compound (SMILES): Cl.O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(CCCNCCCO)ccc1Cl
InChIKey: LZBBHFRRZLDHLE-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 419.01, ALogP 4.19, HBA 3, HBD 3, PSA 61.36, QED 0.5
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(CCN2C(=O)NC(=O)C2Cc2ccc(OS(=O)(=O)c3cccc4cnccc34)cc2)CC1
InChIKey: CYLDECDMQDOILW-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at recombinant human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced intracellular ethidium bromide uptake after 2 hrs by fluorescence assay
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 608.72, ALogP 4.5, HBA 8, HBD 1, PSA 135.21, QED 0.29
Compound (SMILES): O=C1NC(=O)N(CCC2CCN(Cc3ccccc3)CC2)C1Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1
InChIKey: LATVSSPVIUYXJY-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at recombinant human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced intracellular ethidium bromide uptake after 2 hrs by fluorescence assay
Measurement: IC50 = 5730 nM (pChEMBL 5.239999771118164)
Descriptors: MW 598.73, ALogP 4.77, HBA 7, HBD 1, PSA 108.91, QED 0.21
Compound (SMILES): O=C1NC(=O)N(CCC2CCN(C(=O)c3ccccc3)CC2)C1Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1
InChIKey: LXNQKSAEJFAKOF-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at recombinant human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced intracellular ethidium bromide uptake after 2 hrs by fluorescence assay
Measurement: IC50 = 4990 nM (pChEMBL 5.300000190734863)
Descriptors: MW 612.71, ALogP 4.41, HBA 7, HBD 1, PSA 125.98, QED 0.22
Compound (SMILES): CCC(=O)N1CCC(N2C(=O)NC(=O)C2Cc2ccc(OS(=O)(=O)c3cccc4cnccc34)cc2)CC1
InChIKey: ZVQXRZWEXZPQPD-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at recombinant human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced intracellular ethidium bromide uptake after 2 hrs by fluorescence assay
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 536.61, ALogP 2.87, HBA 7, HBD 1, PSA 125.98, QED 0.36
Compound (SMILES): CC(C)C(=O)N1CCC(N2C(=O)NC(=O)C2Cc2ccc(OS(=O)(=O)c3cccc4cnccc34)cc2)CC1
InChIKey: GBNYNPFPSQWZSM-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at recombinant human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced intracellular ethidium bromide uptake after 2 hrs by fluorescence assay
Measurement: IC50 = 7220 nM (pChEMBL 5.139999866485596)
Descriptors: MW 550.64, ALogP 3.11, HBA 7, HBD 1, PSA 125.98, QED 0.35
Compound (SMILES): CC(C)(C)C(=O)N1CCC(N2C(=O)NC(=O)C2Cc2ccc(OS(=O)(=O)c3cccc4cnccc34)cc2)CC1
InChIKey: TUDPSQVXDQTCSY-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at recombinant human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced intracellular ethidium bromide uptake after 2 hrs by fluorescence assay
Measurement: IC50 = 5650 nM (pChEMBL 5.25)
Descriptors: MW 564.66, ALogP 3.5, HBA 7, HBD 1, PSA 125.98, QED 0.36
Compound (SMILES): CCCC(=O)N1CCC(N2C(=O)NC(=O)C2Cc2ccc(OS(=O)(=O)c3cccc4cnccc34)cc2)CC1
InChIKey: PAYMNIONGIBHLQ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at recombinant human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced intracellular ethidium bromide uptake after 2 hrs by fluorescence assay
Measurement: IC50 = 8770 nM (pChEMBL 5.059999942779541)
Descriptors: MW 550.64, ALogP 3.26, HBA 7, HBD 1, PSA 125.98, QED 0.34
Compound (SMILES): CC(C)CC(=O)N1CCC(N2C(=O)NC(=O)C2Cc2ccc(OS(=O)(=O)c3cccc4cnccc34)cc2)CC1
InChIKey: MCWKFPZWBIOOFU-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at recombinant human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced intracellular ethidium bromide uptake after 2 hrs by fluorescence assay
Measurement: IC50 = 4880 nM (pChEMBL 5.309999942779541)
Descriptors: MW 564.66, ALogP 3.5, HBA 7, HBD 1, PSA 125.98, QED 0.33
Compound (SMILES): O=C1NC(=O)N(C2CCN(C(=O)C3CCCCC3)CC2)C1Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1
InChIKey: XEPLYNYPNRAFTK-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at recombinant human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced intracellular ethidium bromide uptake after 2 hrs by fluorescence assay
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 590.7, ALogP 4.04, HBA 7, HBD 1, PSA 125.98, QED 0.33
Compound (SMILES): O=C1NC(=O)N(C2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)C1Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1
InChIKey: MYEFSEBVWCWJNA-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at recombinant human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced intracellular ethidium bromide uptake after 2 hrs by fluorescence assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 642.78, ALogP 4.67, HBA 7, HBD 1, PSA 125.98, QED 0.29
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(CN2C(=O)C(Cc3ccc(OS(=O)(=O)c4cccc5cnccc45)cc3)N(Cc3cccc4cnccc34)C2=O)CC1
InChIKey: NXRLMXJTUBMZCM-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at recombinant human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced intracellular ethidium bromide uptake after 2 hrs by fluorescence assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 735.86, ALogP 6.57, HBA 9, HBD 0, PSA 139.31, QED 0.12
Compound (SMILES): O=C1C(Cc2ccc(OS(=O)(=O)c3cccc4cnccc34)cc2)N(CC2CCN(Cc3ccccc3)CC2)C(=O)N1Cc1cccc2cnccc12
InChIKey: YYGFRZOBIIQIRV-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at recombinant human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced intracellular ethidium bromide uptake after 2 hrs by fluorescence assay
Measurement: IC50 = 8960 nM (pChEMBL 5.050000190734863)
Descriptors: MW 725.87, ALogP 6.84, HBA 8, HBD 0, PSA 113.01, QED 0.11
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(CN2C(=O)N(Cc3cccc4cnccc34)C(=O)C2Cc2ccc(OS(=O)(=O)c3cccc4cnccc34)cc2)CC1
InChIKey: KHQMNJCCIBOTJZ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at recombinant human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced intracellular ethidium bromide uptake after 2 hrs by fluorescence assay
Measurement: IC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 735.86, ALogP 6.57, HBA 9, HBD 0, PSA 139.31, QED 0.12
Compound (SMILES): O=C1N[C@@H](Cc2ccc(OS(=O)(=O)c3cccc4cnccc34)cc2)C(=O)N1Cc1cccc2cnccc12
InChIKey: CEYNWSNYGAGUNK-SANMLTNESA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at recombinant human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced intracellular ethidium bromide uptake after 2 hrs by fluorescence assay
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 538.59, ALogP 4.21, HBA 7, HBD 1, PSA 118.56, QED 0.24
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(CN2C(=O)N[C@@H](Cc3ccc(OS(=O)(=O)c4cccc5cnccc45)cc3)C2=O)CC1
InChIKey: HSTYYMKXTDTGRC-VWLOTQADSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at recombinant human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced intracellular ethidium bromide uptake after 2 hrs by fluorescence assay
Measurement: IC50 = 7720 nM (pChEMBL 5.110000133514404)
Descriptors: MW 594.69, ALogP 4.11, HBA 8, HBD 1, PSA 135.21, QED 0.32
Compound (SMILES): O=C1NC(=O)N(Cc2cccc3cnccc23)C1Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1
InChIKey: IBHSQORZEIDHAE-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at recombinant human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced intracellular ethidium bromide uptake after 2 hrs by fluorescence assay
Measurement: IC50 = 3820 nM (pChEMBL 5.420000076293945)
Descriptors: MW 538.59, ALogP 4.21, HBA 7, HBD 1, PSA 118.56, QED 0.24
Compound (SMILES): O=C1NC(=O)N(CC2CCN(Cc3ccccc3)CC2)C1Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1
InChIKey: JMQOJPDBKOMHHD-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at recombinant human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced intracellular ethidium bromide uptake after 2 hrs by fluorescence assay
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 584.7, ALogP 4.38, HBA 7, HBD 1, PSA 108.91, QED 0.23
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(CN2C(=O)NC(=O)C2Cc2ccc(OS(=O)(=O)c3cccc4cnccc34)cc2)CC1
InChIKey: QJVJIGZAQMLJGH-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at recombinant human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced intracellular ethidium bromide uptake after 2 hrs by fluorescence assay
Measurement: IC50 = 885 nM (pChEMBL 6.050000190734863)
Descriptors: MW 594.69, ALogP 4.11, HBA 8, HBD 1, PSA 135.21, QED 0.32
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(N2C(=O)NC(=O)C2Cc2ccc(OS(=O)(=O)c3cccc4cnccc34)cc2)CC1
InChIKey: SSBKBCBDUDWOLE-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at recombinant human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced intracellular ethidium bromide uptake after 2 hrs by fluorescence assay
Measurement: IC50 = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 580.66, ALogP 3.86, HBA 8, HBD 1, PSA 135.21, QED 0.34
Compound (SMILES): O=C1NC(=O)N(C2CCN(Cc3ccccc3)CC2)C1Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1
InChIKey: SIUBGLIPNZJSDH-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at recombinant human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced intracellular ethidium bromide uptake after 2 hrs by fluorescence assay
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 570.67, ALogP 4.13, HBA 7, HBD 1, PSA 108.91, QED 0.25
Compound (SMILES): O=C1NC(=O)N(C2CCN(C(=O)c3ccccc3)CC2)C1Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1
InChIKey: DCWGHVNFMCIKMK-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at recombinant human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced intracellular ethidium bromide uptake after 2 hrs by fluorescence assay
Measurement: IC50 = 574 nM (pChEMBL 6.239999771118164)
Descriptors: MW 584.65, ALogP 3.77, HBA 7, HBD 1, PSA 125.98, QED 0.26
Compound (SMILES): O=C1NC(=O)N(CC2CCN(C(=O)c3ccccc3)CC2)C1Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1
InChIKey: PASRPGOEFLIQSJ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at recombinant human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced intracellular ethidium bromide uptake after 2 hrs by fluorescence assay
Measurement: IC50 = 789 nM (pChEMBL 6.099999904632568)
Descriptors: MW 598.68, ALogP 4.02, HBA 7, HBD 1, PSA 125.98, QED 0.24
Compound (SMILES): O=C1NC(=O)N(C2CCN(CC34CC5CC(CC(C5)C3)C4)CC2)C1Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1
InChIKey: SHGPBMGKPZQXEH-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at recombinant human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced intracellular ethidium bromide uptake after 2 hrs by fluorescence assay
Measurement: IC50 = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 628.79, ALogP 5.15, HBA 7, HBD 1, PSA 108.91, QED 0.27
Compound (SMILES): O=C1NC(=O)N(C2CCN(C(=O)CC34CC5CC(CC(C5)C3)C4)CC2)C1Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1
InChIKey: KXOLXQXCKOQZIX-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at recombinant human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced intracellular ethidium bromide uptake after 2 hrs by fluorescence assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 656.8, ALogP 5.06, HBA 7, HBD 1, PSA 125.98, QED 0.27
Compound (SMILES): O=C1NC(=O)N(C2CCN(C(=O)C34CC5CC(CC(Br)(C5)C3)C4)CC2)C1Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1
InChIKey: RTUKQCPFPVFQFG-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at recombinant human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced intracellular ethidium bromide uptake after 2 hrs by fluorescence assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 721.67, ALogP 5.19, HBA 7, HBD 1, PSA 125.98, QED 0.2
Compound (SMILES): CC12CC3CC(C)(C1)CC(C(=O)N1CCC(N4C(=O)NC(=O)C4Cc4ccc(OS(=O)(=O)c5cccc6cnccc56)cc4)CC1)(C3)C2
InChIKey: FIZNFIIDAJNQID-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at recombinant human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced intracellular ethidium bromide uptake after 2 hrs by fluorescence assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 670.83, ALogP 5.45, HBA 7, HBD 1, PSA 125.98, QED 0.26
Compound (SMILES): O=C1NC(=O)N(C2CCN(C(=O)C34CC5CC(CC3C5)C4)CC2)C1Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1
InChIKey: XIXQJRALEZXJKQ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at recombinant human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced intracellular ethidium bromide uptake after 2 hrs by fluorescence assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 628.75, ALogP 4.28, HBA 7, HBD 1, PSA 125.98, QED 0.31
Compound (SMILES): O=C1NC(=O)N(C2CCN(C(=O)CC3CC4CCC3C4)CC2)C1Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1
InChIKey: AFNWPGDONRDFEE-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at recombinant human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced intracellular ethidium bromide uptake after 2 hrs by fluorescence assay
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 616.74, ALogP 4.28, HBA 7, HBD 1, PSA 125.98, QED 0.3
Compound (SMILES): COc1ccc(C(=O)N2CCC(N3C(=O)NC(=O)C3Cc3ccc(OS(=O)(=O)c4cccc5cnccc45)cc3)CC2)cc1OC
InChIKey: HYXZYIFFBJFOFT-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at recombinant human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced intracellular ethidium bromide uptake after 2 hrs by fluorescence assay
Measurement: IC50 = 3760 nM (pChEMBL 5.420000076293945)
Descriptors: MW 644.71, ALogP 3.79, HBA 9, HBD 1, PSA 144.44, QED 0.21
Compound (SMILES): O=C1NC(=O)N(C2CCN(C(=O)c3ccccc3Cl)CC2)C1Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1
InChIKey: NCGFXPWRTKBQNF-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at recombinant human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced intracellular ethidium bromide uptake after 2 hrs by fluorescence assay
Measurement: IC50 = 666 nM (pChEMBL 6.179999828338623)
Descriptors: MW 619.1, ALogP 4.42, HBA 7, HBD 1, PSA 125.98, QED 0.24