lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H]1CN(C(=O)[C@H](Cc2ccc(Cl)cc2Cl)NC(=O)C2(c3ccc(Cl)cc3Cl)CC2)CCN1
InChIKey: KOEVIKUFICKWKV-QKKBWIMNSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 using testosterone as substrate after 45 mins
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 529.29, ALogP 4.88, HBA 3, HBD 2, PSA 61.44, QED 0.56
Compound (SMILES): CN(C)CCN(C)C(=O)[C@H](Cc1ccc(Cl)cc1Cl)NC(=O)C1(c2ccc(Cl)cc2Cl)CC1
InChIKey: WXGCKASPTGCGFN-NRFANRHFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 using testosterone as substrate after 45 mins
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 531.31, ALogP 5.08, HBA 3, HBD 1, PSA 52.65, QED 0.49
Compound (SMILES): CN(C)CCN(C)C(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)C1(c2ccc(Cl)cc2Cl)CC1
InChIKey: BAEIXDSVHABCNB-NRFANRHFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 using testosterone as substrate after 45 mins
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 541.32, ALogP 4.54, HBA 3, HBD 1, PSA 52.65, QED 0.51
Compound (SMILES): CCCCCCCCCN[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O.Cl
InChIKey: ZUOIFMDWWWFLMP-ITFWNDTMSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Competitive inhibition of recombinant Imiglucerase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 30 mins before substrate addition at pH 5.2 by Dixon plot assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 305.42, ALogP -0.49, HBA 6, HBD 6, PSA 113.18, QED 0.32
Compound (SMILES): CCCCCCCCCN[C@@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O.Cl
InChIKey: ZUOIFMDWWWFLMP-USDFZVHKSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Competitive inhibition of recombinant Imiglucerase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 30 mins before substrate addition at pH 5.2 by Dixon plot assay
Measurement: IC50 = 52600 nM (pChEMBL 4.28000020980835)
Descriptors: MW 305.42, ALogP -0.49, HBA 6, HBD 6, PSA 113.18, QED 0.32
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCc3ccncc3)[nH]c3ccc(Cl)cc23)c1
InChIKey: DSLRRJIAXNZCSG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant RNA-dependent DNA polymerase activity using poly(rA)/oligo(dT)10:1 and [3H]-dTTP substrate
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 453.95, ALogP 4.6, HBA 4, HBD 2, PSA 91.92, QED 0.46
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCc3cccnc3)[nH]c3ccc(Cl)cc23)c1
InChIKey: XFTCXYNSTYIUTL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant RNA-dependent DNA polymerase activity using poly(rA)/oligo(dT)10:1 and [3H]-dTTP substrate
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 467.98, ALogP 4.64, HBA 4, HBD 2, PSA 91.92, QED 0.43
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)Nc3cccc(C#N)c3)[nH]c3ccc(Cl)cc23)c1
InChIKey: OZSNELDBNBGSAM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase RNA-dependent DNA polymerase activity using poly(rA)/oligo(dT)10:1 and [3H]-dTTP substrate
Measurement: IC50 = 506 nM (pChEMBL 6.300000190734863)
Descriptors: MW 463.95, ALogP 5.39, HBA 4, HBD 2, PSA 102.82, QED 0.42
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCc3ccc(C#N)cc3)[nH]c3ccc(Cl)cc23)c1
InChIKey: JUVOVWZCQHREFI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase L100I mutant RNA-dependent DNA polymerase activity using poly(rA)/oligo(dT)10:1 and [3H]-dTTP substrate
Measurement: IC50 > 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 477.97, ALogP 5.07, HBA 4, HBD 2, PSA 102.82, QED 0.42
Compound (SMILES): O=c1ccn(CCCCc2cnnn2CCc2cccc(OCC3CC3)c2)c(=O)[nH]1
InChIKey: DAEJBNOQVMAMEV-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of dUTPase in human HeLa S3 cells assessed as potentiation of 1 uM FdUrd-induced decrease in cell density incubated for 48 hrs by crystal violet assay
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 409.49, ALogP 2.18, HBA 7, HBD 1, PSA 94.8, QED 0.49
Compound (SMILES): C[C@@H](Cn1nncc1CCCCn1ccc(=O)[nH]c1=O)c1cccc(OCC2CC2)c1
InChIKey: ICTFRAJLVSTQHM-KRWDZBQOSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of human dUTPase assessed as reduction in [5-3H]dUMP production incubated for 15 mins by HPLC
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 423.52, ALogP 2.74, HBA 7, HBD 1, PSA 94.8, QED 0.48
Compound (SMILES): C[C@H](Cn1nncc1CCCCn1ccc(=O)[nH]c1=O)c1cccc(OCC2CC2)c1
InChIKey: ICTFRAJLVSTQHM-QGZVFWFLSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of human dUTPase assessed as reduction in [5-3H]dUMP production incubated for 15 mins by HPLC
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 423.52, ALogP 2.74, HBA 7, HBD 1, PSA 94.8, QED 0.48
Compound (SMILES): CC[C@@H](Cn1nncc1CCCCn1ccc(=O)[nH]c1=O)c1cccc(OCC2CC2)c1
InChIKey: IFBUOQDMVVSERY-IBGZPJMESA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of dUTPase in human HeLa S3 cells assessed as potentiation of 1 uM FdUrd-induced decrease in cell density incubated for 48 hrs by crystal violet assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 437.54, ALogP 3.13, HBA 7, HBD 1, PSA 94.8, QED 0.44
Compound (SMILES): CC[C@H](Cn1nncc1CCCCn1ccc(=O)[nH]c1=O)c1cccc(OCC2CC2)c1
InChIKey: IFBUOQDMVVSERY-LJQANCHMSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of human dUTPase assessed as reduction in [5-3H]dUMP production incubated for 15 mins by HPLC
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 437.54, ALogP 3.13, HBA 7, HBD 1, PSA 94.8, QED 0.44
Compound (SMILES): CC[C@@](O)(Cn1nncc1CCCCn1ccc(=O)[nH]c1=O)c1cccc(OCC2CC2)c1
InChIKey: QIBBBVHKHDEBPO-XMMPIXPASA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of human dUTPase assessed as reduction in [5-3H]dUMP production incubated for 15 mins by HPLC
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 453.54, ALogP 2.24, HBA 8, HBD 2, PSA 115.03, QED 0.41
Compound (SMILES): CC[C@@](O)(Cn1nncc1CCCCn1ccc(=O)[nH]c1=O)c1cccc(OC2CCCC2)c1
InChIKey: XLTATGZZTOCZPD-RUZDIDTESA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of human dUTPase assessed as reduction in [5-3H]dUMP production incubated for 15 mins by HPLC
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 467.57, ALogP 2.77, HBA 8, HBD 2, PSA 115.03, QED 0.42
Compound (SMILES): CCOc1cccc([C@@](O)(CC)Cn2nncc2CCCCn2ccc(=O)[nH]c2=O)c1
InChIKey: XDOJGANBRUMDSE-JOCHJYFZSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of human dUTPase assessed as reduction in [5-3H]dUMP production incubated for 15 mins by HPLC
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 427.51, ALogP 1.85, HBA 8, HBD 2, PSA 115.03, QED 0.45
Compound (SMILES): CC[C@@](O)(Cn1nncc1CCCCn1ccc(=O)[nH]c1=O)c1cccc(OCC2(C)CC2)c1
InChIKey: QETQTFCQFSBKNN-RUZDIDTESA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of human dUTPase assessed as reduction in [5-3H]dUMP production incubated for 15 mins by HPLC
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 467.57, ALogP 2.63, HBA 8, HBD 2, PSA 115.03, QED 0.4
Compound (SMILES): CC[C@@](O)(Cn1nncc1CCCCn1ccc(=O)[nH]c1=O)c1cccc(OCC(C)C)c1
InChIKey: OKZDLGKCGTUJAV-XMMPIXPASA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of human dUTPase assessed as reduction in [5-3H]dUMP production incubated for 15 mins by HPLC
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 455.56, ALogP 2.48, HBA 8, HBD 2, PSA 115.03, QED 0.41
Compound (SMILES): C=CCOc1cccc([C@@](O)(CC)Cn2nncc2CCCCn2ccc(=O)[nH]c2=O)c1
InChIKey: ZLKCMQINPNOLHH-HSZRJFAPSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of human dUTPase assessed as reduction in [5-3H]dUMP production incubated for 15 mins by HPLC
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 439.52, ALogP 2.01, HBA 8, HBD 2, PSA 115.03, QED 0.33
Compound (SMILES): CC[C@@](O)(Cn1nncc1CCCCn1ccc(=O)[nH]c1=O)c1cccc(OC2CCOCC2)c1
InChIKey: RVKOHPYEJLMSQG-RUZDIDTESA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of human dUTPase assessed as reduction in [5-3H]dUMP production incubated for 15 mins by HPLC
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 483.57, ALogP 2.01, HBA 9, HBD 2, PSA 124.26, QED 0.4
Compound (SMILES): CC[C@@](O)(Cn1nncc1CCCCn1ccc(=O)[nH]c1=O)c1cccc(OCC2CCC2)c1
InChIKey: ULZHHVNYNNMFEM-RUZDIDTESA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of human dUTPase assessed as reduction in [5-3H]dUMP production incubated for 15 mins by HPLC
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 467.57, ALogP 2.63, HBA 8, HBD 2, PSA 115.03, QED 0.4
Compound (SMILES): CC[C@](O)(Cn1nncc1CCCCn1ccc(=O)[nH]c1=O)c1cccc(OCC2CC2)c1
InChIKey: QIBBBVHKHDEBPO-DEOSSOPVSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of human dUTPase assessed as reduction in [5-3H]dUMP production incubated for 15 mins by HPLC
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 453.54, ALogP 2.24, HBA 8, HBD 2, PSA 115.03, QED 0.41
Compound (SMILES): CC[C@@](O)(Cn1nncc1CCOCn1ccc(=O)[nH]c1=O)c1cccc(OCC2CC2)c1
InChIKey: UGDNRMPDIDFANC-HSZRJFAPSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of human dUTPase assessed as reduction in [5-3H]dUMP production incubated for 15 mins by HPLC
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 455.52, ALogP 1.43, HBA 9, HBD 2, PSA 124.26, QED 0.4
Compound (SMILES): CC[C@@](O)(Cn1nncc1CCCCn1ccc(=O)[nH]c1=O)c1ccc(F)c(OCC2CC2)c1
InChIKey: AJBAZWSWGWVORO-XMMPIXPASA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of dUTPase in human HeLa S3 cells assessed as potentiation of 1 uM FdUrd-induced decrease in cell density incubated for 48 hrs by crystal violet assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 471.53, ALogP 2.38, HBA 8, HBD 2, PSA 115.03, QED 0.39
Compound (SMILES): CC[C@](O)(Cn1nncc1CCCCn1ccc(=O)[nH]c1=O)c1ccc(F)c(OCC2CC2)c1
InChIKey: AJBAZWSWGWVORO-DEOSSOPVSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of human dUTPase assessed as reduction in [5-3H]dUMP production incubated for 15 mins by HPLC
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 471.53, ALogP 2.38, HBA 8, HBD 2, PSA 115.03, QED 0.39
Compound (SMILES): O=c1ccn(CCCc2cnnn2CC(c2ccccc2)c2ccccc2)c(=O)[nH]1
InChIKey: CLUFWYVEHITWNZ-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of dUTPase in human HeLa S3 cells assessed as potentiation of 1 uM FdUrd-induced decrease in cell density incubated for 48 hrs by crystal violet assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 401.47, ALogP 2.59, HBA 6, HBD 1, PSA 85.57, QED 0.49
Compound (SMILES): O=c1ccn(CCCCc2cnnn2CC(c2ccccc2)c2ccccc2)c(=O)[nH]1
InChIKey: KWPNKXVDNPZIDR-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of human dUTPase assessed as reduction in [5-3H]dUMP production incubated for 15 mins by HPLC
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 415.5, ALogP 2.98, HBA 6, HBD 1, PSA 85.57, QED 0.43
Compound (SMILES): O=c1ccn(CCCc2cnnn2C(c2ccccc2)c2ccccc2)c(=O)[nH]1
InChIKey: CLIPGCPBBAVCJP-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of human dUTPase assessed as reduction in [5-3H]dUMP production incubated for 15 mins by HPLC
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.44, ALogP 2.4, HBA 6, HBD 1, PSA 85.57, QED 0.53
Compound (SMILES): O=c1ccn(CCCCc2cnnn2C(c2ccccc2)c2ccccc2)c(=O)[nH]1
InChIKey: QWFGBFXOOZVULQ-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of human dUTPase assessed as reduction in [5-3H]dUMP production incubated for 15 mins by HPLC
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 401.47, ALogP 2.79, HBA 6, HBD 1, PSA 85.57, QED 0.46
Compound (SMILES): O=c1ccn(CCCc2cnnn2CCc2ccccc2)c(=O)[nH]1
InChIKey: SOIDRELTZYKGAI-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of human dUTPase assessed as reduction in [5-3H]dUMP production incubated for 15 mins by HPLC
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.37, ALogP 1, HBA 6, HBD 1, PSA 85.57, QED 0.7
Compound (SMILES): O=c1ccn(CCCCc2cnnn2CCc2ccccc2)c(=O)[nH]1
InChIKey: PVCTZRDNLPDDMQ-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of human dUTPase assessed as reduction in [5-3H]dUMP production incubated for 15 mins by HPLC
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 339.4, ALogP 1.39, HBA 6, HBD 1, PSA 85.57, QED 0.63
Compound (SMILES): COc1ccccc1CCn1nncc1CCCCn1ccc(=O)[nH]c1=O
InChIKey: SZBFWIDOIKQGEW-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of human dUTPase assessed as reduction in [5-3H]dUMP production incubated for 15 mins by HPLC
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 369.43, ALogP 1.4, HBA 7, HBD 1, PSA 94.8, QED 0.58
Compound (SMILES): COc1cccc(CCn2nncc2CCCCn2ccc(=O)[nH]c2=O)c1
InChIKey: MLZSCJHBKLKQEL-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of human dUTPase assessed as reduction in [5-3H]dUMP production incubated for 15 mins by HPLC
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 369.43, ALogP 1.4, HBA 7, HBD 1, PSA 94.8, QED 0.58
Compound (SMILES): COc1ccc(CCn2nncc2CCCCn2ccc(=O)[nH]c2=O)cc1
InChIKey: OORUMGWNRSMGFY-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of human dUTPase assessed as reduction in [5-3H]dUMP production incubated for 15 mins by HPLC
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.43, ALogP 1.4, HBA 7, HBD 1, PSA 94.8, QED 0.58
Compound (SMILES): O=c1ccn(CCCCc2cnnn2CCc2ccccc2OCC2CC2)c(=O)[nH]1
InChIKey: IHEQFZYCKOUSDY-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of human dUTPase assessed as reduction in [5-3H]dUMP production incubated for 15 mins by HPLC
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 409.49, ALogP 2.18, HBA 7, HBD 1, PSA 94.8, QED 0.49
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccc(F)cc1
InChIKey: OPLCYWPYFIJWRN-MUFAAYGBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu opioid receptor expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by liquid scintillation counter
Measurement: EC50 = 7.35 nM (pChEMBL 8.130000114440918)
Descriptors: MW 640.72, ALogP 2.5, HBA 6, HBD 6, PSA 183.64, QED 0.13
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccc(Cl)cc1
InChIKey: RGYGFWCKRIHANQ-MUFAAYGBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu opioid receptor expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by liquid scintillation counter
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 657.17, ALogP 3.01, HBA 6, HBD 6, PSA 183.64, QED 0.13
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)c1cccc(Cl)c1
InChIKey: VLUBSZRNSOYUGD-MUFAAYGBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu opioid receptor expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by liquid scintillation counter
Measurement: EC50 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 657.17, ALogP 3.01, HBA 6, HBD 6, PSA 183.64, QED 0.13
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccccc1Cl
InChIKey: DHCJRZRLORZUHS-MUFAAYGBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu opioid receptor expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by liquid scintillation counter
Measurement: EC50 = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 657.17, ALogP 3.01, HBA 6, HBD 6, PSA 183.64, QED 0.13
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccc(OC)cc1
InChIKey: WPWLYNPGSJQWTG-BNAYGLTLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu opioid receptor expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by liquid scintillation counter
Measurement: EC50 = 10.91 nM (pChEMBL 7.960000038146973)
Descriptors: MW 652.75, ALogP 2.37, HBA 7, HBD 6, PSA 192.87, QED 0.12
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccc2c(c1)OCO2
InChIKey: LFOULBUVHVTXRQ-FHGVHELMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu opioid receptor expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by liquid scintillation counter
Measurement: EC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 666.74, ALogP 2.09, HBA 8, HBD 6, PSA 202.1, QED 0.12
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccco1
InChIKey: PSYCNOCTJXDXOM-KEQINOFFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu opioid receptor expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by liquid scintillation counter
Measurement: EC50 = 0.0334 nM (pChEMBL 10.479999542236328)
Descriptors: MW 612.69, ALogP 1.95, HBA 7, HBD 6, PSA 196.78, QED 0.13
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccoc1
InChIKey: AIMNNAYOYMPJBT-RDPOUHODSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu opioid receptor expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by liquid scintillation counter
Measurement: EC50 = 0.0342 nM (pChEMBL 10.470000267028809)
Descriptors: MW 612.69, ALogP 1.95, HBA 7, HBD 6, PSA 196.78, QED 0.13
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)c1cccc2ccccc12
InChIKey: SLZHOAGZSUACQP-HPSGNIKNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu opioid receptor expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by liquid scintillation counter
Measurement: EC50 = 72.3 nM (pChEMBL 7.139999866485596)
Descriptors: MW 672.79, ALogP 3.51, HBA 6, HBD 6, PSA 183.64, QED 0.11
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccc2ccccc2c1
InChIKey: FNQKCFAVVVIHTR-HPSGNIKNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu opioid receptor expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by liquid scintillation counter
Measurement: EC50 = 70.34 nM (pChEMBL 7.150000095367432)
Descriptors: MW 672.79, ALogP 3.51, HBA 6, HBD 6, PSA 183.64, QED 0.11
Compound (SMILES): C=C(C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccccc1
InChIKey: ROQAGVQWRNDSGI-XFTNXAEASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu opioid receptor expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by liquid scintillation counter
Measurement: EC50 = 36.5 nM (pChEMBL 7.440000057220459)
Descriptors: MW 583.69, ALogP 1.88, HBA 6, HBD 5, PSA 167.85, QED 0.2
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccccc1
InChIKey: GOKRYXUMRXWEKJ-MUFAAYGBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu opioid receptor expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by liquid scintillation counter
Measurement: EC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 622.73, ALogP 2.36, HBA 6, HBD 6, PSA 183.64, QED 0.13
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)C(=C)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccccc1)c1ccccc1
InChIKey: ZKOITTBBWXMGMR-VZNYXHRGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu opioid receptor expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by liquid scintillation counter
Measurement: EC50 = 45.09 nM (pChEMBL 7.349999904632568)
Descriptors: MW 595.7, ALogP 2.57, HBA 6, HBD 5, PSA 167.85, QED 0.2
Compound (SMILES): Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2ccc3c(c2)OCC3CC(=O)O)c1
InChIKey: BZCALJIHZVNMGJ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in Flp-InTM T-RexTM HEK293 cells assessed as stimulation of calcium mobilization
Measurement: EC50 = 21.88 nM (pChEMBL 7.659999847412109)
Descriptors: MW 524.64, ALogP 5.31, HBA 6, HBD 1, PSA 99.13, QED 0.34
Compound (SMILES): Cc1cc(OCCCS(C)(=O)=O)ccc1-c1cccc(CNc2ccc(CCC(=O)O)cc2)c1
InChIKey: IGHJVOCIZJDBTG-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at GPR120 assessed as stimulation of calcium mobilization
Measurement: EC50 = 10964.78 nM (pChEMBL 4.960000038146973)
Descriptors: MW 481.61, ALogP 5.1, HBA 5, HBD 2, PSA 92.7, QED 0.35
Compound (SMILES): Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(CNc2ccc(CCC(=O)O)cc2)c1
InChIKey: SEICWMFNFOZAKZ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in Flp-InTM T-RexTM HEK293 cells assessed as stimulation of calcium mobilization in presence of 0.05% BSA
Measurement: EC50 = 14.79 nM (pChEMBL 7.829999923706055)
Descriptors: MW 495.64, ALogP 5.41, HBA 5, HBD 2, PSA 92.7, QED 0.33
Compound (SMILES): CC(C)[C@@H]1COc2cccc3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn1c23
InChIKey: LGGAKUPXXCXLLZ-ILGMOKPNSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cell membranes assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: IC50 = 9.84 nM (pChEMBL 8.010000228881836)
Descriptors: MW 406.53, ALogP 4.29, HBA 4, HBD 1, PSA 60.33, QED 0.83
Compound (SMILES): CC(C)[C@H]1COc2cccc3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn1c23
InChIKey: LGGAKUPXXCXLLZ-XVPJOVGPSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cell membranes assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 406.53, ALogP 4.29, HBA 4, HBD 1, PSA 60.33, QED 0.83
Compound (SMILES): CC(C)C[C@@H]1COc2cccc3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn1c23
InChIKey: CYYSZAZPIWBLCE-JPGHVHQMSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cell membranes assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 420.55, ALogP 4.68, HBA 4, HBD 1, PSA 60.33, QED 0.78
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1cn2c3c(cccc3c1=O)OC[C@H]2Cc1ccccc1
InChIKey: XKPYPFGENRUJRY-KNMWRUGTSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cell membranes assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: IC50 = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 454.57, ALogP 4.88, HBA 4, HBD 1, PSA 60.33, QED 0.61
Compound (SMILES): CCC1COc2cccc3c(=O)c(C(=O)NC4C5CC6CC(C5)CC4C6)cn1c23
InChIKey: AUEMKSKNGASOAA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cell membranes assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 392.5, ALogP 3.9, HBA 4, HBD 1, PSA 60.33, QED 0.86
Compound (SMILES): CCC1COc2cccc3c(=O)c(C(=O)NC(C)CCC(C)C)cn1c23
InChIKey: PSXQVRBHHWMMEZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cell membranes assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 356.47, ALogP 3.9, HBA 4, HBD 1, PSA 60.33, QED 0.85
Compound (SMILES): CCC1COc2cccc3c(=O)c(C(=O)Nc4ccncc4)cn1c23
InChIKey: HDFXOLVNCFTDRO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cell membranes assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: IC50 = 683 nM (pChEMBL 6.170000076293945)
Descriptors: MW 335.36, ALogP 2.99, HBA 5, HBD 1, PSA 73.22, QED 0.8
Compound (SMILES): CCC1COc2cccc3c(=O)c(C(=O)Nc4nccs4)cn1c23
InChIKey: LFFCTZXNHKBFFY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cell membranes assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: IC50 = 1127 nM (pChEMBL 5.949999809265137)
Descriptors: MW 341.39, ALogP 3.05, HBA 6, HBD 1, PSA 73.22, QED 0.79
Compound (SMILES): CCC1COc2cccc3c(=O)c(C(=O)N(C(C)C)C(C)C)cn1c23
InChIKey: NWQXSGCFNCWPHK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cell membranes assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: IC50 = 423 nM (pChEMBL 6.369999885559082)
Descriptors: MW 342.44, ALogP 3.6, HBA 4, HBD 0, PSA 51.54, QED 0.85
Compound (SMILES): CCCC1COc2cccc3c(=O)c(C(=O)NC4CCCCC4)cn1c23
InChIKey: MKWYNMOMAKOQKY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cell membranes assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: IC50 = 1.53 nM (pChEMBL 8.8100004196167)
Descriptors: MW 354.45, ALogP 3.8, HBA 4, HBD 1, PSA 60.33, QED 0.91
Compound (SMILES): CCCC1COc2cccc3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn1c23
InChIKey: VUTCGKUHSNNPKV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cell membranes assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: IC50 = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 406.53, ALogP 4.43, HBA 4, HBD 1, PSA 60.33, QED 0.82
Compound (SMILES): CCCC1COc2cccc3c(=O)c(C(=O)NC45CC6CC(C)(CC(C)(C6)C4)C5)cn1c23
InChIKey: BKTJKWJUVAXLAS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cell membranes assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 434.58, ALogP 5.21, HBA 4, HBD 1, PSA 60.33, QED 0.72
Compound (SMILES): CCCC1COc2ccc(C)c3c(=O)c(C(=O)NC4CCCCC4)cn1c23
InChIKey: LQAQVYYPBXCHMH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cell membranes assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 368.48, ALogP 4.11, HBA 4, HBD 1, PSA 60.33, QED 0.88
Compound (SMILES): CCCC1COc2ccc(C)c3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn1c23
InChIKey: WSDCRTUTUJAMKG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cell membranes assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 420.55, ALogP 4.74, HBA 4, HBD 1, PSA 60.33, QED 0.78
Compound (SMILES): O=C(NC1CCCCC1)c1cn2c3c(cccc3c1=O)OCC2C1CC1
InChIKey: YFSXRZIBARSKDN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cell membranes assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 352.43, ALogP 3.41, HBA 4, HBD 1, PSA 60.33, QED 0.92
Compound (SMILES): O=C(NC1CCCCCC1)c1cn2c3c(cccc3c1=O)OCC2C1CC1
InChIKey: MABUNEOPQJBFKT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cell membranes assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: IC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 366.46, ALogP 3.8, HBA 4, HBD 1, PSA 60.33, QED 0.84
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1cn2c3c(cccc3c1=O)OCC2C1CC1
InChIKey: YDACQIWLKDKRBL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cell membranes assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 404.51, ALogP 4.04, HBA 4, HBD 1, PSA 60.33, QED 0.84
Compound (SMILES): CC(C)C1COc2cccc3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn1c23
InChIKey: LGGAKUPXXCXLLZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cell membranes assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: IC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 406.53, ALogP 4.29, HBA 4, HBD 1, PSA 60.33, QED 0.83
Compound (SMILES): CC1(C)COc2cccc3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn1c23
InChIKey: RZXMCAVYNNVGHZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cell membranes assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 392.5, ALogP 3.83, HBA 4, HBD 1, PSA 60.33, QED 0.85
Compound (SMILES): CCC1COc2c(F)ccc3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn1c23
InChIKey: JOEJNYHJRTUVDE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cell membranes assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 410.49, ALogP 4.18, HBA 4, HBD 1, PSA 60.33, QED 0.83
Compound (SMILES): CCC1COc2c(F)c(F)cc3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn1c23
InChIKey: ULQNPKKFMCJZRI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cell membranes assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 428.48, ALogP 4.32, HBA 4, HBD 1, PSA 60.33, QED 0.79
Compound (SMILES): CCC1COc2c(OC)ccc3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn1c23
InChIKey: GZYUOGNPBFAMCO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cell membranes assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 422.53, ALogP 4.05, HBA 5, HBD 1, PSA 69.56, QED 0.81
Compound (SMILES): O=C(NC1CCCCC1)c1cn2c3c(cccc3c1=O)OCC2c1ccccc1
InChIKey: UFJKRSIGVPRPKD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cell membranes assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: IC50 = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 388.47, ALogP 4.05, HBA 4, HBD 1, PSA 60.33, QED 0.74
Compound (SMILES): O=C(NC1CCCCCC1)c1cn2c3c(cccc3c1=O)OCC2c1ccccc1
InChIKey: SPCANSRMNWNAPX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cell membranes assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: IC50 = 5.23 nM (pChEMBL 8.279999732971191)
Descriptors: MW 402.49, ALogP 4.44, HBA 4, HBD 1, PSA 60.33, QED 0.66
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1cn2c3c(cccc3c1=O)OCC2c1ccccc1
InChIKey: BZGHRPJJDHHINJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cell membranes assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 440.54, ALogP 4.68, HBA 4, HBD 1, PSA 60.33, QED 0.64
Compound (SMILES): CC12CC3CC(C)(C1)CC(NC(=O)c1cn4c5c(cccc5c1=O)OCC4c1ccccc1)(C3)C2
InChIKey: ADAWJIUDJGXERN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cell membranes assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: IC50 = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 468.6, ALogP 5.46, HBA 4, HBD 1, PSA 60.33, QED 0.56
Compound (SMILES): CC1Oc2cccc3c(=O)c(C(=O)NC4CCCCC4)cn(c23)C1c1ccccc1
InChIKey: FXXPMGSAZPNOGM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cell membranes assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: IC50 = 2749 nM (pChEMBL 5.559999942779541)
Descriptors: MW 402.49, ALogP 4.43, HBA 4, HBD 1, PSA 60.33, QED 0.7
Compound (SMILES): CC1Oc2cccc3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn(c23)C1c1ccccc1
InChIKey: RQCZYNKUAQGUIV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cell membranes assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: IC50 = 1684 nM (pChEMBL 5.769999980926514)
Descriptors: MW 454.57, ALogP 5.07, HBA 4, HBD 1, PSA 60.33, QED 0.6
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1cn2c3c(cccc3c1=O)OC(c1ccccc1)C2c1ccccc1
InChIKey: ICUZNHDYUBYBGC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cell membranes incubated for 60 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 516.64, ALogP 6.42, HBA 4, HBD 1, PSA 60.33, QED 0.34
Compound (SMILES): Cc1ccc(C2COc3cccc4c(=O)c(C(=O)NC5CCCCC5)cn2c34)cc1
InChIKey: MUXBVIPYURGQBT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cell membranes assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: IC50 = 2457 nM (pChEMBL 5.610000133514404)
Descriptors: MW 402.49, ALogP 4.35, HBA 4, HBD 1, PSA 60.33, QED 0.71
Compound (SMILES): Cc1ccc(C2COc3cccc4c(=O)c(C(=O)NC56CC7CC(CC(C7)C5)C6)cn2c34)cc1
InChIKey: CRXFOCCUNRRJNW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cell membranes assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: IC50 = 2215 nM (pChEMBL 5.659999847412109)
Descriptors: MW 454.57, ALogP 4.99, HBA 4, HBD 1, PSA 60.33, QED 0.61
Compound (SMILES): Cc1cc2c3c(c1)c(=O)c(C(=O)NC1CCCCC1)cn3C(c1ccccc1)CO2
InChIKey: LUTFEJUSDOPSHW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cell membranes assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 402.49, ALogP 4.35, HBA 4, HBD 1, PSA 60.33, QED 0.71
Compound (SMILES): Cc1cc2c3c(c1)c(=O)c(C(=O)NC14CC5CC(CC(C5)C1)C4)cn3C(c1ccccc1)CO2
InChIKey: XDQPQMJXYCIHPJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cell membranes assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: IC50 = 472 nM (pChEMBL 6.329999923706055)
Descriptors: MW 454.57, ALogP 4.99, HBA 4, HBD 1, PSA 60.33, QED 0.61
Compound (SMILES): CC1COc2cccc3c(=O)c(C(=O)NC4CCCCC4)cn1c23
InChIKey: XNYODZDTBBMWRV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cell membranes assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 326.4, ALogP 3.02, HBA 4, HBD 1, PSA 60.33, QED 0.92
Compound (SMILES): CC1COc2cccc3c(=O)c(C(=O)NC4CCCCCC4)cn1c23
InChIKey: XWHZJJKASNBFIQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cell membranes assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 340.42, ALogP 3.41, HBA 4, HBD 1, PSA 60.33, QED 0.85
Compound (SMILES): CC1COc2cccc3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn1c23
InChIKey: VWRJSJAYKVMVKJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cell membranes assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 378.47, ALogP 3.65, HBA 4, HBD 1, PSA 60.33, QED 0.87
Compound (SMILES): CCC1COc2cccc3c(=O)c(C(=O)NC4CCCCC4)cn1c23
InChIKey: NKAXUSONPRDKMB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cell membranes assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 340.42, ALogP 3.41, HBA 4, HBD 1, PSA 60.33, QED 0.93
Compound (SMILES): CCC1COc2cccc3c(=O)c(C(=O)NC4CCCCCC4)cn1c23
InChIKey: JDKSZSKJOBLXNT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cell membranes assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 354.45, ALogP 3.8, HBA 4, HBD 1, PSA 60.33, QED 0.85
Compound (SMILES): O=C(NC1CCCC1)c1cn2c3c(cccc3c1=O)OCC2c1ccccc1
InChIKey: FKTORJCFBBTXPW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cell membranes assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: IC50 = 472 nM (pChEMBL 6.329999923706055)
Descriptors: MW 374.44, ALogP 3.66, HBA 4, HBD 1, PSA 60.33, QED 0.76
Compound (SMILES): Cc1ccc2cc(NC(=O)COc3ccccc3F)ccc2n1
InChIKey: ZZDKPXGTMCMKKS-UHFFFAOYSA-N
Target: HTH-type transcriptional regulator EthR (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMC1
Assay: Inhibition of EthR in Mycobacterium tuberculosis H37Rv-GFP infected in mouse Raw 264.7 cells assessed as compound concentration allowing 0.1 uM ethionamide to inhibit 50% microbial growth by automated fluorescent confocal microscopy
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 310.33, ALogP 3.7, HBA 3, HBD 1, PSA 51.22, QED 0.8
Compound (SMILES): COc1cccc(OCC(=O)Nc2ccc(Cl)cc2)c1
InChIKey: BGYHUVGLACGDCP-UHFFFAOYSA-N
Target: HTH-type transcriptional regulator EthR (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMC1
Assay: Inhibition of EthR in Mycobacterium tuberculosis H37Rv-GFP infected in mouse Raw 264.7 cells assessed as compound concentration allowing 0.1 uM ethionamide to inhibit 50% microbial growth by automated fluorescent confocal microscopy
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 291.73, ALogP 3.37, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): CCOc1ccc(Nc2c(C)c(NCCO)nc3ccnn23)cc1
InChIKey: PTSIWXULRIUVKW-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MAPKAP-K2 using KKLNRTLSVA as substrate and [33P]-gamma-ATP after 30 mins by liquid scintillation counter
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 327.39, ALogP 2.58, HBA 7, HBD 3, PSA 83.71, QED 0.62
Compound (SMILES): CCOc1ccc(Nc2c(C)c(NCCCCN)nc3ccnn23)cc1
InChIKey: ZLMZJHJVSYIKCF-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MAPKAP-K2 using KKLNRTLSVA as substrate and [33P]-gamma-ATP after 30 mins by liquid scintillation counter
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 354.46, ALogP 3.33, HBA 7, HBD 3, PSA 89.5, QED 0.51
Compound (SMILES): CCOc1ccc(Nc2c(C)c(NCCCN)nc3ccnn23)cc1
InChIKey: OIPIROSCRJXFJE-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MAPKAP-K2 using KKLNRTLSVA as substrate and [33P]-gamma-ATP after 30 mins by liquid scintillation counter
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 340.43, ALogP 2.94, HBA 7, HBD 3, PSA 89.5, QED 0.55
Compound (SMILES): CCOc1ccc(Nc2c(C)c(NCCN)nc3ccnn23)cc1
InChIKey: WORGLDYCNXLSNH-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MAPKAP-K2 using KKLNRTLSVA as substrate and [33P]-gamma-ATP after 30 mins by liquid scintillation counter
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 326.4, ALogP 2.55, HBA 7, HBD 3, PSA 89.5, QED 0.62
Compound (SMILES): CCOc1ccc(Nc2c(C)c(N[C@H]3CC[C@H](O)CC3)nc3ccnn23)cc1
InChIKey: SZUYWYQWZNHPCP-JCNLHEQBSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MAPKAP-K2 using KKLNRTLSVA as substrate and [33P]-gamma-ATP after 30 mins by liquid scintillation counter
Measurement: IC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 381.48, ALogP 3.9, HBA 7, HBD 3, PSA 83.71, QED 0.6
Compound (SMILES): CCOc1ccc(Nc2c(C)c(N[C@H]3CC[C@H](N)CC3)nc3ccnn23)cc1
InChIKey: IWCDYFKDQHUZMN-WKILWMFISA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MAPKAP-K2 using KKLNRTLSVA as substrate and [33P]-gamma-ATP after 30 mins by liquid scintillation counter
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 380.5, ALogP 3.86, HBA 7, HBD 3, PSA 89.5, QED 0.6
Compound (SMILES): Fc1ccc(Nc2cc(NCC3CCNCC3)nc3ccnn23)cc1Cl
InChIKey: IUSULHYDGWZKNL-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MAPKAP-K2 using KKLNRTLSVA as substrate and [33P]-gamma-ATP after 30 mins by liquid scintillation counter
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 374.85, ALogP 3.68, HBA 6, HBD 3, PSA 66.28, QED 0.64
Compound (SMILES): Nc1ccc(Nc2cc(Nc3ccc(F)c(Cl)c3)n3nccc3n2)cc1
InChIKey: IQBZALSULYGYIS-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MAPKAP-K2 using KKLNRTLSVA as substrate and [33P]-gamma-ATP after 30 mins by liquid scintillation counter
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.8, ALogP 4.59, HBA 6, HBD 3, PSA 80.27, QED 0.46
Compound (SMILES): Fc1ccc(Nc2cc(NC3CCCNC3)nc3ccnn23)cc1Cl
InChIKey: DQHGXHGUNOSYSE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 after 60 mins using [33P]-gamma-ATP by liquid scintillation counter
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 360.82, ALogP 3.43, HBA 6, HBD 3, PSA 66.28, QED 0.66