lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCc5ccccc5I)nc(Cl)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: SXSHOTNATXYYEG-MOROJQBDSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-NECA from human recombinant adenosine A2A receptor transfected in CHO cells
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 583.78, ALogP 1.69, HBA 12, HBD 3, PSA 148.92, QED 0.23
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)c2ccc3[nH]ccc3c2)CC1
InChIKey: YMVCKDVKXIOJRK-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Antagonist activity at Sprague-Dawley rat spleen adrenergic alpha-1B receptor after 20 mins
Measurement: Kd = 123.03 nM (pChEMBL 6.909999847412109)
Descriptors: MW 392.5, ALogP 3.12, HBA 4, HBD 2, PSA 60.6, QED 0.61
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)Cc2c[nH]c3ccccc23)CC1
InChIKey: APDVLSKJSJILHD-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Antagonist activity at Sprague-Dawley rat spleen adrenergic alpha-1B receptor after 20 mins
Measurement: Kd = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 406.53, ALogP 3.05, HBA 4, HBD 2, PSA 60.6, QED 0.56
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)CCc2c[nH]c3ccccc23)CC1
InChIKey: BBFIPEKVGBSHCU-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Antagonist activity at Sprague-Dawley rat spleen adrenergic alpha-1B receptor after 20 mins
Measurement: Kd = 218.78 nM (pChEMBL 6.659999847412109)
Descriptors: MW 420.56, ALogP 3.44, HBA 4, HBD 2, PSA 60.6, QED 0.52
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)CCCc2c[nH]c3ccccc23)CC1
InChIKey: PDKZRJZOEVFDRV-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Antagonist activity at Sprague-Dawley rat spleen adrenergic alpha-1B receptor after 20 mins
Measurement: Kd = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 434.58, ALogP 3.83, HBA 4, HBD 2, PSA 60.6, QED 0.48
Compound (SMILES): COc1ccc2[nH]c(C(=O)NCCCN3CCN(c4ccccc4OC)CC3)cc2c1
InChIKey: KFVKNXBBOWVJKI-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Antagonist activity at Sprague-Dawley rat spleen adrenergic alpha-1B receptor after 20 mins
Measurement: Kd = 1445.44 nM (pChEMBL 5.840000152587891)
Descriptors: MW 422.53, ALogP 3.13, HBA 5, HBD 2, PSA 69.83, QED 0.55
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)c2cc3cc(O)ccc3[nH]2)CC1
InChIKey: GVRSOZBKXDJGAJ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Antagonist activity at Sprague-Dawley rat spleen adrenergic alpha-1B receptor after 20 mins
Measurement: Kd = 154.88 nM (pChEMBL 6.809999942779541)
Descriptors: MW 408.5, ALogP 2.82, HBA 5, HBD 3, PSA 80.83, QED 0.52
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)c2cc3cccc([N+](=O)[O-])c3[nH]2)CC1
InChIKey: FKSSSJHSNYWMJK-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Antagonist activity at Sprague-Dawley rat spleen adrenergic alpha-1B receptor after 20 mins
Measurement: Kd = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 437.5, ALogP 3.03, HBA 6, HBD 2, PSA 103.74, QED 0.32
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)c2cc3ccc(Br)cc3[nH]2)CC1
InChIKey: BPJYGSOSCIHFSO-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Antagonist activity at Sprague-Dawley rat spleen adrenergic alpha-1B receptor after 20 mins
Measurement: Kd = 208.93 nM (pChEMBL 6.679999828338623)
Descriptors: MW 471.4, ALogP 3.88, HBA 4, HBD 2, PSA 60.6, QED 0.51
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)c2cc3cc(Cl)ccc3[nH]2)CC1
InChIKey: UYEZXWNQNFQUCD-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Antagonist activity at Sprague-Dawley rat spleen adrenergic alpha-1B receptor after 20 mins
Measurement: Kd = 257.04 nM (pChEMBL 6.590000152587891)
Descriptors: MW 426.95, ALogP 3.77, HBA 4, HBD 2, PSA 60.6, QED 0.56
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)c2cn(C)c3ccccc23)CC1
InChIKey: ZAQWTEPNQWYHIK-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Antagonist activity at Sprague-Dawley rat spleen adrenergic alpha-1B receptor after 20 mins
Measurement: Kd = 165.96 nM (pChEMBL 6.78000020980835)
Descriptors: MW 406.53, ALogP 3.13, HBA 5, HBD 1, PSA 49.74, QED 0.61
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)c2cc3ccccc3n2Cc2ccccc2)CC1
InChIKey: MXBCYDNSCFOPAO-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Antagonist activity at Sprague-Dawley rat spleen adrenergic alpha-1B receptor after 20 mins
Measurement: Kd = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 482.63, ALogP 4.64, HBA 5, HBD 1, PSA 49.74, QED 0.35
Compound (SMILES): Cc1nc2sc(-c3ccccc3)nc2c(=O)[nH]1
InChIKey: OHKMCXXSKPPQEQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity against human adenosine A3 receptor expressed in CHO cells assessed as blockade of Cl-IB-MECA-induced inhibition of forskolin-induced cAMP production by scintillation counting method
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 243.29, ALogP 2.36, HBA 4, HBD 1, PSA 58.64, QED 0.71
Compound (SMILES): Cc1nc2sc(-c3ccc(Cl)cc3)nc2c(=O)[nH]1
InChIKey: KZSZOHWHDZGQAL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity against human adenosine A3 receptor expressed in CHO cells assessed as blockade of Cl-IB-MECA-induced inhibition of forskolin-induced cAMP production by scintillation counting method
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 277.74, ALogP 3.01, HBA 4, HBD 1, PSA 58.64, QED 0.74
Compound (SMILES): COc1cc(OC)c(S(=O)(=O)N2c3ccccc3CC[C@@H]2C)cc1NC(=O)CCc1nn[nH]n1
InChIKey: VLDDKUODQSBGGK-AWEZNQCLSA-N
Target: Bifunctional protein GlmU (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0ACC7
Assay: Inhibition of Escherichia coli GlmU acetyltransferase activity assessed as coenzyme A production using acetyl CoA substrate
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 486.55, ALogP 2.32, HBA 8, HBD 2, PSA 139.4, QED 0.49
Compound (SMILES): COc1cc(OC)c(S(=O)(=O)N2c3ccccc3Oc3ccccc32)cc1NC(=O)[C@H]1[C@@H](C)[C@H]1C(=O)O
InChIKey: JYPZDNNVIUTBPU-CRPXVTAWSA-N
Target: Bifunctional protein GlmU (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0ACC7
Assay: Inhibition of Escherichia coli GlmU acetyltransferase activity assessed as coenzyme A production using acetyl CoA substrate
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 524.55, ALogP 4.24, HBA 7, HBD 2, PSA 131.47, QED 0.47
Compound (SMILES): COc1cc(OC)c(S(=O)(=O)N2c3ccccc3CC[C@@H]2C)cc1NC(=O)[C@@H]1[C@@H](C)[C@H]1C(=O)O
InChIKey: ZXGLREMHQRTJAV-XBKVZVGVSA-N
Target: Bifunctional protein GlmU (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0ACC7
Assay: Inhibition of Escherichia coli GlmU acetyltransferase activity assessed as coenzyme A production using acetyl CoA substrate
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 488.56, ALogP 3.14, HBA 6, HBD 2, PSA 122.24, QED 0.61
Compound (SMILES): COc1cc(OC)c(S(=O)(=O)N2c3ccccc3CC[C@@H]2C)cc1NC(=O)Cc1ccnc(F)c1
InChIKey: JZXDZIZXVVZIMA-INIZCTEOSA-N
Target: Bifunctional protein GlmU (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0ACC7
Assay: Inhibition of Escherichia coli GlmU acetyltransferase activity assessed as coenzyme A production using acetyl CoA substrate
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 499.56, ALogP 3.95, HBA 6, HBD 1, PSA 97.83, QED 0.49
Compound (SMILES): COc1cc(OC)c(S(=O)(=O)N2c3ccccc3CC[C@@H]2C)cc1NC(=O)Cc1ccnc(C#N)c1
InChIKey: UJORNHGKEIZKLD-KRWDZBQOSA-N
Target: Bifunctional protein GlmU (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0ACC7
Assay: Inhibition of Escherichia coli GlmU acetyltransferase activity assessed as coenzyme A production using acetyl CoA substrate
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 506.58, ALogP 3.68, HBA 7, HBD 1, PSA 121.62, QED 0.52
Compound (SMILES): COc1cc(O)c(S(=O)(=O)N2c3ccccc3Oc3ccccc32)cc1NC(=O)[C@H]1[C@H](C)[C@@H]1C(=O)O
InChIKey: WDYAHXCZHAJKRJ-PSVKNFIHSA-N
Target: Bifunctional protein GlmU (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0ACC7
Assay: Inhibition of Escherichia coli GlmU acetyltransferase activity assessed as coenzyme A production using acetyl CoA substrate
Measurement: IC50 = 59.98 nM (pChEMBL 7.21999979019165)
Descriptors: MW 510.52, ALogP 3.94, HBA 7, HBD 3, PSA 142.47, QED 0.42
Compound (SMILES): COc1cc(O)c(S(=O)(=O)N2c3ccccc3CC[C@H]2C)cc1NC(=O)[C@H]1[C@H](C)[C@H]1C(=O)O
InChIKey: BOUYGLCEMXONNM-YVACJMOASA-N
Target: Bifunctional protein GlmU (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0ACC7
Assay: Inhibition of Escherichia coli GlmU acetyltransferase activity assessed as coenzyme A production using acetyl CoA substrate
Measurement: IC50 = 479.73 nM (pChEMBL 6.320000171661377)
Descriptors: MW 474.54, ALogP 2.84, HBA 6, HBD 3, PSA 133.24, QED 0.55
Compound (SMILES): C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3cncn3)=CC[C@@H]12
InChIKey: CWWOHKJKERHVSH-ZKHIMWLXSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 using 17alpha-hydroxypregnenolone substrate
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 339.48, ALogP 4.05, HBA 4, HBD 1, PSA 50.94, QED 0.79
Compound (SMILES): C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3ccnn3)=CC[C@@H]12
InChIKey: OKJRJJXKSVCWCZ-ZKHIMWLXSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 using 17alpha-hydroxypregnenolone substrate
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 339.48, ALogP 4.05, HBA 4, HBD 1, PSA 50.94, QED 0.79
Compound (SMILES): C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3cncn3)=CC[C@@H]12
InChIKey: OPPZNEHAUJDDQH-OEUJLIAZSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 using 17alpha-hydroxypregnenolone substrate
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 337.47, ALogP 4.26, HBA 4, HBD 0, PSA 47.78, QED 0.77
Compound (SMILES): C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3ccnc3)=CC[C@@H]12
InChIKey: JBDFGDJIQMKOLL-PAPPXSOASA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 using 17alpha-hydroxypregnenolone substrate
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 336.48, ALogP 4.87, HBA 3, HBD 0, PSA 34.89, QED 0.73
Compound (SMILES): C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3ccnn3)=CC[C@@H]12
InChIKey: YIWNIULQOQYDHI-OEUJLIAZSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 using 17alpha-hydroxypregnenolone substrate
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 337.47, ALogP 4.26, HBA 4, HBD 0, PSA 47.78, QED 0.77
Compound (SMILES): Fc1cc2c(cc1-c1cccnc1)CCc1nncn1-2
InChIKey: LHINEESNXCGXGR-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 = 244 nM (pChEMBL 6.610000133514404)
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 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 = 172.2 nM (pChEMBL 6.760000228881836)
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 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 = 131.4 nM (pChEMBL 6.880000114440918)
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 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 = 62.5 nM (pChEMBL 7.199999809265137)
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 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 = 979.3 nM (pChEMBL 6.010000228881836)
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 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 = 541.7 nM (pChEMBL 6.269999980926514)
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 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 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 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 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 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 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 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 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 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 = 4354.4 nM (pChEMBL 5.360000133514404)
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 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 = 707.7 nM (pChEMBL 6.150000095367432)
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 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 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 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 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 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 = 1810 nM (pChEMBL 5.739999771118164)
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 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 = 3910 nM (pChEMBL 5.409999847412109)
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 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 = 6970 nM (pChEMBL 5.159999847412109)
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 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 = 3570 nM (pChEMBL 5.449999809265137)
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 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 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 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 = 428 nM (pChEMBL 6.369999885559082)
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 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 = 110 nM (pChEMBL 6.960000038146973)
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: Inhibition of human CYP11B2 expressed in V79 MZh cells using [14C]-deoxycorticosterone substrate incubated for 6 hrs by HPTLC method
Measurement: IC50 = 19.5 nM (pChEMBL 7.710000038146973)
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 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 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 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 = 5705 nM (pChEMBL 5.239999771118164)
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 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF9
Assay: Inhibition of BAZ2A (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
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 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF9
Assay: Inhibition of BAZ2A (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
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 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 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 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 = 5250 nM (pChEMBL 5.28000020980835)
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 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 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 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 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 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 = 1070 nM (pChEMBL 5.96999979019165)
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 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 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 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 = 770 nM (pChEMBL 6.110000133514404)
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 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 = 790 nM (pChEMBL 6.099999904632568)
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 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 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 364.37, ALogP 2.26, HBA 9, HBD 0, PSA 109.49, QED 0.4
Compound (SMILES): Brc1cccc(OCCCCCn2ccnc2)c1
InChIKey: NAEQECYVIPSHLJ-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 = 42600 nM (pChEMBL 4.369999885559082)
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 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 = 34000 nM (pChEMBL 4.46999979019165)
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 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 = 44000 nM (pChEMBL 4.360000133514404)
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 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 = 42000 nM (pChEMBL 4.380000114440918)
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 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 = 16900 nM (pChEMBL 4.769999980926514)
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 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 = 30900 nM (pChEMBL 4.510000228881836)
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 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 = 900 nM (pChEMBL 6.050000190734863)
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 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 = 1000 nM (pChEMBL 6)
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 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 = 39800 nM (pChEMBL 4.400000095367432)
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 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 = 18400 nM (pChEMBL 4.739999771118164)
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 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 > 100000 nM (pChEMBL 4)
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 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 = 36300 nM (pChEMBL 4.440000057220459)
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 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 = 17700 nM (pChEMBL 4.75)
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 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 = 16600 nM (pChEMBL 4.78000020980835)
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 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 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 expressed in HEK293 cells assessed as inhibition of BzATP-induced EtBr uptake measured after 2 hrs by fluorescence analysis
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 419.01, ALogP 4.19, HBA 3, HBD 3, PSA 61.36, QED 0.5
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 P2X7 receptor in LPS/IFN-gamma-differentiated human THP1 cells assessed as inhibition of BzATP-induced IL-1beta release preincubated for 30 mins followed by BzATP induction measured after 30 mins by ELISA
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
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 P2X7 receptor in LPS/IFN-gamma-differentiated human THP1 cells assessed as inhibition of BzATP-induced IL-1beta release preincubated for 30 mins followed by BzATP induction measured after 30 mins by ELISA
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 642.78, ALogP 4.67, HBA 7, HBD 1, PSA 125.98, QED 0.29
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 P2X7 receptor in LPS/IFN-gamma-differentiated human THP1 cells assessed as inhibition of BzATP-induced IL-1beta release preincubated for 30 mins followed by BzATP induction measured after 30 mins by ELISA
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
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 P2X7 receptor in LPS/IFN-gamma-differentiated human THP1 cells assessed as inhibition of BzATP-induced IL-1beta release preincubated for 30 mins followed by BzATP induction measured after 30 mins by ELISA
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
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 P2X7 receptor in LPS/IFN-gamma-differentiated human THP1 cells assessed as inhibition of BzATP-induced IL-1beta release preincubated for 30 mins followed by BzATP induction measured after 30 mins by ELISA
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
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 P2X7 receptor in LPS/IFN-gamma-differentiated human THP1 cells assessed as inhibition of BzATP-induced IL-1beta release preincubated for 30 mins followed by BzATP induction measured after 30 mins by ELISA
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
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 P2X7 receptor in LPS/IFN-gamma-differentiated human THP1 cells assessed as inhibition of BzATP-induced IL-1beta release preincubated for 30 mins followed by BzATP induction measured after 30 mins by ELISA
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 616.74, ALogP 4.28, HBA 7, HBD 1, PSA 125.98, QED 0.3
Compound (SMILES): O=C1NC(=O)N(C2CCN(C(=O)c3cccc(Cl)c3)CC2)C1Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1
InChIKey: OXKFYSFSYLMELQ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in LPS/IFN-gamma-differentiated human THP1 cells assessed as inhibition of BzATP-induced IL-1beta release preincubated for 30 mins followed by BzATP induction measured after 30 mins by ELISA
Measurement: IC50 = 313 nM (pChEMBL 6.5)
Descriptors: MW 619.1, ALogP 4.42, HBA 7, HBD 1, PSA 125.98, QED 0.24
Compound (SMILES): O=C1NC(=O)N(C2CCN(C(=O)c3ccc(Cl)cc3)CC2)C1Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1
InChIKey: OEWRJWKZFZBLDB-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in LPS/IFN-gamma-differentiated human THP1 cells assessed as inhibition of BzATP-induced IL-1beta release preincubated for 30 mins followed by BzATP induction measured after 30 mins by ELISA
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 619.1, ALogP 4.42, HBA 7, HBD 1, PSA 125.98, QED 0.24
Compound (SMILES): O=C1NC(=O)N(C2CCN(C(=O)c3ccc(F)c(F)c3)CC2)C1Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1
InChIKey: RATIMJRFGFTEON-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in LPS/IFN-gamma-differentiated human THP1 cells assessed as inhibition of BzATP-induced IL-1beta release preincubated for 30 mins followed by BzATP induction measured after 30 mins by ELISA
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 620.63, ALogP 4.05, HBA 7, HBD 1, PSA 125.98, QED 0.24
Compound (SMILES): O=C1NC(=O)N(C2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)C1Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1
InChIKey: KXZGQNDTTVZSJV-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in LPS/IFN-gamma-differentiated human THP1 cells assessed as inhibition of BzATP-induced IL-1beta release preincubated for 30 mins followed by BzATP induction measured after 30 mins by ELISA
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 653.54, ALogP 5.08, HBA 7, HBD 1, PSA 125.98, QED 0.22
Compound (SMILES): O=C1NC(=O)N(C2CCN(C(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)C1Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1
InChIKey: NTIPPLUXKZVJHM-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium influx preincubated for 30 mins prior to ATP-stimulation by calcium influx assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 687.1, ALogP 5.44, HBA 7, HBD 1, PSA 125.98, QED 0.2
Compound (SMILES): O=C1NC(=O)N(C2CCN(C(=O)c3ccc(Cl)cc3F)CC2)C1Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1
InChIKey: PMQXWQKLBDWMNZ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in LPS/IFN-gamma-differentiated human THP1 cells assessed as inhibition of BzATP-induced IL-1beta release preincubated for 30 mins followed by BzATP induction measured after 30 mins by ELISA
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 637.09, ALogP 4.56, HBA 7, HBD 1, PSA 125.98, QED 0.23
Compound (SMILES): C#CCSc1nc(NNC(N)=S)c(C#N)c(-c2cc(OC)c(OC)c(OC)c2)n1
InChIKey: QSJWHWXROPOHCT-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (157 to 852) (unknown origin) transfected in Escherichia coli BL21(DE) by fluorescence assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 430.52, ALogP 1.93, HBA 9, HBD 3, PSA 127.34, QED 0.19
Compound (SMILES): CCN[C@H]1C[C@H](CCCO[N+](=O)[O-])S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIKey: HBAOYBZXIZJLNQ-WPRPVWTQSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human carbonic anhydrase 2 incubated for 1 hr using labeled BODIPY558/568-acetazolamide as tracer by fluorescence polarization tight binding assay
Measurement: Kd = 0.083 nM (pChEMBL 10.079999923706055)
Descriptors: MW 413.5, ALogP 0.58, HBA 9, HBD 2, PSA 158.7, QED 0.36
Compound (SMILES): CCN[C@H]1C[C@H](CCO[N+](=O)[O-])S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIKey: UGBCNBXMWQAAOR-CBAPKCEASA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human carbonic anhydrase 2 incubated for 1 hr using labeled BODIPY558/568-acetazolamide as tracer by fluorescence polarization tight binding assay
Measurement: Kd = 0.034 nM (pChEMBL 10.470000267028809)
Descriptors: MW 399.47, ALogP 0.19, HBA 9, HBD 2, PSA 158.7, QED 0.49
Compound (SMILES): CCN[C@H]1C[C@H](CO[N+](=O)[O-])S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIKey: CVFNQWBSLVTVPD-SVRRBLITSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human carbonic anhydrase 2 incubated for 1 hr using labeled BODIPY558/568-acetazolamide as tracer by fluorescence polarization tight binding assay
Measurement: Kd = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 385.45, ALogP -0.2, HBA 9, HBD 2, PSA 158.7, QED 0.5
Compound (SMILES): CCN[C@H]1C[C@H](CCCO)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIKey: WMOYFOTXQYVRRY-WPRPVWTQSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human carbonic anhydrase 2 incubated for 1 hr using labeled BODIPY558/568-acetazolamide as tracer by fluorescence polarization tight binding assay
Measurement: Kd = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 368.5, ALogP 0.36, HBA 7, HBD 3, PSA 126.56, QED 0.67
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: WRTCLUUJUQXTQD-ZIUUJSQJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from rat cortex delta opioid receptor after 2.5 hrs by liquid scintillation counting analysis
Measurement: Ki = 1788 nM (pChEMBL 5.75)
Descriptors: MW 601.7, ALogP 0.55, HBA 7, HBD 6, PSA 188.08, QED 0.17
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: WRTCLUUJUQXTQD-YFXPIYGVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69,593 from guinea pig cortex/cerebella kappa opioid receptor after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 4820 nM (pChEMBL 5.320000171661377)
Descriptors: MW 601.7, ALogP 0.55, HBA 7, HBD 6, PSA 188.08, QED 0.17
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: WRTCLUUJUQXTQD-UCWKTGAJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69,593 from guinea pig cortex/cerebella kappa opioid receptor after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 2253 nM (pChEMBL 5.650000095367432)
Descriptors: MW 601.7, ALogP 0.55, HBA 7, HBD 6, PSA 188.08, QED 0.17
Compound (SMILES): NC(=O)C(Cc1ccc2ccccc2c1)NC(=O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: OFQPVOXAKAHCAF-LOKVAIBVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat cortex mu opioid receptor after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 651.76, ALogP 1.71, HBA 7, HBD 6, PSA 188.08, QED 0.13
Compound (SMILES): NC(=O)C(Cc1ccc(F)cc1)NC(=O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: KKDFLZYZEUJFIX-ANSUJKGXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69,593 from guinea pig cortex/cerebella kappa opioid receptor after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 2711 nM (pChEMBL 5.570000171661377)
Descriptors: MW 619.69, ALogP 0.69, HBA 7, HBD 6, PSA 188.08, QED 0.16
Compound (SMILES): NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: FOGFWINYWDEIRC-CEGHPUJGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from rat cortex delta opioid receptor after 2.5 hrs by liquid scintillation counting analysis
Measurement: Ki = 2316 nM (pChEMBL 5.630000114440918)
Descriptors: MW 640.74, ALogP 1.04, HBA 7, HBD 7, PSA 203.87, QED 0.11
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: CBHHGJJWMOFGMU-KFEALIJWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from rat cortex delta opioid receptor after 2.5 hrs by liquid scintillation counting analysis
Measurement: Ki = 483 nM (pChEMBL 6.320000171661377)
Descriptors: MW 610.72, ALogP -1.43, HBA 8, HBD 9, PSA 249.98, QED 0.07