lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1cccc(OCC(F)(F)C(F)(F)F)c1
InChIKey: TXRPPHBJQSKQSA-CYBMUJFWSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition Assay: The inhibitory activity of the compound against human dUTPase was determined by measuring the production of [5-3H]deoxyuridine monophosphate from [5-3H]deoxyuridine triphosphate.
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 515.46, ALogP 2.16, HBA 7, HBD 2, PSA 119.49, QED 0.33
Compound (SMILES): C[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1cccc(OCCC2CC2)c1
InChIKey: RGDCMZPFQVWBOQ-MRXNPFEDSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition Assay: The inhibitory activity of the compound against human dUTPase was determined by measuring the production of [5-3H]deoxyuridine monophosphate from [5-3H]deoxyuridine triphosphate.
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 451.55, ALogP 1.76, HBA 7, HBD 2, PSA 119.49, QED 0.45
Compound (SMILES): O=c1ccn(COCCCS(=O)(=O)NC(c2ccccc2)c2ccccc2)c(=O)[nH]1
InChIKey: KIXQYODRSQTSFP-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition Assay: The inhibitory activity of the compound against human dUTPase was determined by measuring the production of [5-3H]deoxyuridine monophosphate from [5-3H]deoxyuridine triphosphate.
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 429.5, ALogP 1.61, HBA 6, HBD 2, PSA 110.26, QED 0.48
Compound (SMILES): Cc1ccccc1C(NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1ccccc1
InChIKey: MXVBGEURZJAHLF-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition Assay: The inhibitory activity of the compound against human dUTPase was determined by measuring the production of [5-3H]deoxyuridine monophosphate from [5-3H]deoxyuridine triphosphate.
Measurement: IC50 = 5690 nM (pChEMBL 5.25)
Descriptors: MW 443.52, ALogP 1.92, HBA 6, HBD 2, PSA 110.26, QED 0.47
Compound (SMILES): O=c1ccn(COCCCS(=O)(=O)NC(c2ccc(F)cc2)c2ccc(F)cc2)c(=O)[nH]1
InChIKey: GVEXXXILXMZIFV-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition Assay: The inhibitory activity of the compound against human dUTPase was determined by measuring the production of [5-3H]deoxyuridine monophosphate from [5-3H]deoxyuridine triphosphate.
Measurement: IC50 = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 465.48, ALogP 1.89, HBA 6, HBD 2, PSA 110.26, QED 0.44
Compound (SMILES): O=c1ccn(COCCCS(=O)(=O)N2CCC[C@@H]2C(c2ccccc2)c2ccccc2)c(=O)[nH]1
InChIKey: RQNSYIIWJGXBCH-JOCHJYFZSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition Assay: The inhibitory activity of the compound against human dUTPase was determined by measuring the production of [5-3H]deoxyuridine monophosphate from [5-3H]deoxyuridine triphosphate.
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 483.59, ALogP 2.53, HBA 6, HBD 1, PSA 101.47, QED 0.45
Compound (SMILES): CC(C)C[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)C(O)(c1ccccc1)c1ccccc1
InChIKey: AOWQVTANJSJDTM-HSZRJFAPSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition Assay: The inhibitory activity of the compound against human dUTPase was determined by measuring the production of [5-3H]deoxyuridine monophosphate from [5-3H]deoxyuridine triphosphate.
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 515.63, ALogP 2.17, HBA 7, HBD 3, PSA 130.49, QED 0.3
Compound (SMILES): O=c1ccn(COCCCS(=O)(=O)NC2(c3ccccc3)CCCC2)c(=O)[nH]1
InChIKey: RUMOSWJHLHBCKB-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition Assay: The inhibitory activity of the compound against human dUTPase was determined by measuring the production of [5-3H]deoxyuridine monophosphate from [5-3H]deoxyuridine triphosphate.
Measurement: IC50 = 9440 nM (pChEMBL 5.03000020980835)
Descriptors: MW 407.49, ALogP 1.29, HBA 6, HBD 2, PSA 110.26, QED 0.61
Compound (SMILES): CC[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1ccccc1
InChIKey: QRWNKLCEWQJEBE-OAHLLOKOSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition Assay: The inhibitory activity of the compound against human dUTPase was determined by measuring the production of [5-3H]deoxyuridine monophosphate from [5-3H]deoxyuridine triphosphate.
Measurement: IC50 = 4780 nM (pChEMBL 5.320000171661377)
Descriptors: MW 381.45, ALogP 0.97, HBA 6, HBD 2, PSA 110.26, QED 0.6
Compound (SMILES): C[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1cccc(F)c1
InChIKey: KXUKBSVAQWUVRT-GFCCVEGCSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition Assay: The inhibitory activity of the compound against human dUTPase was determined by measuring the production of [5-3H]deoxyuridine monophosphate from [5-3H]deoxyuridine triphosphate.
Measurement: IC50 = 7130 nM (pChEMBL 5.150000095367432)
Descriptors: MW 385.42, ALogP 0.72, HBA 6, HBD 2, PSA 110.26, QED 0.62
Compound (SMILES): O=c1ccn(COCCCS(=O)(=O)NC(c2ccccc2)c2cccc(F)c2)c(=O)[nH]1
InChIKey: JZVGEFNZYJWXPD-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition Assay: The inhibitory activity of the compound against human dUTPase was determined by measuring the production of [5-3H]deoxyuridine monophosphate from [5-3H]deoxyuridine triphosphate.
Measurement: IC50 = 4630 nM (pChEMBL 5.329999923706055)
Descriptors: MW 447.49, ALogP 1.75, HBA 6, HBD 2, PSA 110.26, QED 0.46
Compound (SMILES): O=c1ccn(Cc2ccc(S(=O)(=O)NC(c3ccccc3)c3ccccc3)cc2)c(=O)[nH]1
InChIKey: RISSORZYEIANGE-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition Assay: The inhibitory activity of the compound against human dUTPase was determined by measuring the production of [5-3H]deoxyuridine monophosphate from [5-3H]deoxyuridine triphosphate.
Measurement: IC50 = 4620 nM (pChEMBL 5.329999923706055)
Descriptors: MW 447.52, ALogP 2.65, HBA 5, HBD 2, PSA 101.03, QED 0.45
Compound (SMILES): C[C@@H](NS(=O)(=O)CC/C=C/Cn1ccc(=O)[nH]c1=O)c1ccc(F)c(OCC2CC2)c1
InChIKey: QVCCFUTUBIKARH-XYBNCVKDSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition Assay: The inhibitory activity of the compound against human dUTPase was determined by measuring the production of [5-3H]deoxyuridine monophosphate from [5-3H]deoxyuridine triphosphate.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 451.52, ALogP 2.09, HBA 6, HBD 2, PSA 110.26, QED 0.51
Compound (SMILES): C[C@@H](NS(=O)(=O)CCCCCn1ccc(=O)[nH]c1=O)c1ccc(F)c(OCC2CC2)c1
InChIKey: VGDHMYHTGGTKMC-OAHLLOKOSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition Assay: The inhibitory activity of the compound against human dUTPase was determined by measuring the production of [5-3H]deoxyuridine monophosphate from [5-3H]deoxyuridine triphosphate.
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 453.54, ALogP 2.32, HBA 6, HBD 2, PSA 110.26, QED 0.48
Compound (SMILES): CC[C@@H](NS(=O)(=O)CCCCCn1ccc(=O)[nH]c1=O)c1cccc(OCC2CC2)c1
InChIKey: CJVQIOLGNVMXQD-HXUWFJFHSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition Assay: The inhibitory activity of the compound against human dUTPase was determined by measuring the production of [5-3H]deoxyuridine monophosphate from [5-3H]deoxyuridine triphosphate.
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 449.57, ALogP 2.57, HBA 6, HBD 2, PSA 110.26, QED 0.46
Compound (SMILES): O=c1ccn(CCCCCS(=O)(=O)NCc2cccc(OCC3CC3)c2)c(=O)[nH]1
InChIKey: PJFJCYPVXCMIFE-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition Assay: The inhibitory activity of the compound against human dUTPase was determined by measuring the production of [5-3H]deoxyuridine monophosphate from [5-3H]deoxyuridine triphosphate.
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 421.52, ALogP 1.62, HBA 6, HBD 2, PSA 110.26, QED 0.51
Compound (SMILES): C[C@@H](NS(=O)(=O)CCCn1ccc(=O)[nH]c1=O)c1cccc(OC2CCCC2)c1
InChIKey: LBNXVZFZNHXXMQ-OAHLLOKOSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition Assay: The inhibitory activity of the compound against human dUTPase was determined by measuring the production of [5-3H]deoxyuridine monophosphate from [5-3H]deoxyuridine triphosphate.
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 421.52, ALogP 1.93, HBA 6, HBD 2, PSA 110.26, QED 0.64
Compound (SMILES): C[C@@H](NS(=O)(=O)CCCCCn1ccc(=O)[nH]c1=O)c1cccc(OC2CCCC2)c1
InChIKey: LFPSRQZDYKCHGM-QGZVFWFLSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition Assay: The inhibitory activity of the compound against human dUTPase was determined by measuring the production of [5-3H]deoxyuridine monophosphate from [5-3H]deoxyuridine triphosphate.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 449.57, ALogP 2.71, HBA 6, HBD 2, PSA 110.26, QED 0.51
Compound (SMILES): C[C@@H](NS(=O)(=O)CCCn1ccc(=O)[nH]c1=O)c1cccc(OCC(F)F)c1
InChIKey: GVMUIJPDIOTVSD-GFCCVEGCSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition Assay: The inhibitory activity of the compound against human dUTPase was determined by measuring the production of [5-3H]deoxyuridine monophosphate from [5-3H]deoxyuridine triphosphate.
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 417.43, ALogP 1.25, HBA 6, HBD 2, PSA 110.26, QED 0.6
Compound (SMILES): C[C@@H](NS(=O)(=O)CCCn1ccc(=O)[nH]c1=O)c1cccc(OCC2CC2)c1
InChIKey: VICQJYUGYSMSEB-CQSZACIVSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition Assay: The inhibitory activity of the compound against human dUTPase was determined by measuring the production of [5-3H]deoxyuridine monophosphate from [5-3H]deoxyuridine triphosphate.
Measurement: IC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 407.49, ALogP 1.4, HBA 6, HBD 2, PSA 110.26, QED 0.62
Compound (SMILES): C[C@@H](NS(=O)(=O)CCCCCn1ccc(=O)[nH]c1=O)c1cccc(OCC2CC2)c1
InChIKey: UCIJMEFMZBSWQU-MRXNPFEDSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition Assay: The inhibitory activity of the compound against human dUTPase was determined by measuring the production of [5-3H]deoxyuridine monophosphate from [5-3H]deoxyuridine triphosphate.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 435.55, ALogP 2.18, HBA 6, HBD 2, PSA 110.26, QED 0.5
Compound (SMILES): O=c1ccn(CCCS(=O)(=O)NC(c2ccccc2)c2ccccc2)c(=O)[nH]1
InChIKey: VDFXAOAFBJZUND-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition Assay: The inhibitory activity of the compound against human dUTPase was determined by measuring the production of [5-3H]deoxyuridine monophosphate from [5-3H]deoxyuridine triphosphate.
Measurement: IC50 = 8270 nM (pChEMBL 5.079999923706055)
Descriptors: MW 399.47, ALogP 1.64, HBA 5, HBD 2, PSA 101.03, QED 0.6
Compound (SMILES): O=c1ccn(CCCS(=O)(=O)NC(c2ccccc2)c2cccc(OCC3CC3)c2)c(=O)[nH]1
InChIKey: FIILVNZINCDAIG-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition Assay: The inhibitory activity of the compound against human dUTPase was determined by measuring the production of [5-3H]deoxyuridine monophosphate from [5-3H]deoxyuridine triphosphate.
Measurement: IC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 469.56, ALogP 2.42, HBA 6, HBD 2, PSA 110.26, QED 0.45
Compound (SMILES): O=c1ccn(C/C=C/CCS(=O)(=O)NCc2cccc(OCC3CC3)c2)c(=O)[nH]1
InChIKey: JEUUOXGYXCMNRN-OWOJBTEDSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition Assay: The inhibitory activity of the compound against human dUTPase was determined by measuring the production of [5-3H]deoxyuridine monophosphate from [5-3H]deoxyuridine triphosphate.
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 419.5, ALogP 1.39, HBA 6, HBD 2, PSA 110.26, QED 0.54
Compound (SMILES): O=c1ccn(CCCS(=O)(=O)N[C@H](c2ccc(F)cc2)c2cccc(OCC3CC3)c2)c(=O)[nH]1
InChIKey: HYSQSBWDHOAHPV-HSZRJFAPSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition Assay: The inhibitory activity of the compound against human dUTPase was determined by measuring the production of [5-3H]deoxyuridine monophosphate from [5-3H]deoxyuridine triphosphate.
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 487.55, ALogP 2.56, HBA 6, HBD 2, PSA 110.26, QED 0.43
Compound (SMILES): CC[C@@H](NS(=O)(=O)CCCn1ccc(=O)[nH]c1=O)c1ccc(F)c(OCC2CC2)c1
InChIKey: MVLPARMKHGYZOD-QGZVFWFLSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition Assay: The inhibitory activity of the compound against human dUTPase was determined by measuring the production of [5-3H]deoxyuridine monophosphate from [5-3H]deoxyuridine triphosphate.
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 439.51, ALogP 1.93, HBA 6, HBD 2, PSA 110.26, QED 0.56
Compound (SMILES): O=c1ccn(CCCS(=O)(=O)N[C@H](c2ccc(F)cc2)c2ccc(F)c(OCC3CC3)c2)c(=O)[nH]1
InChIKey: ZZLIFGXHYVBOEQ-HSZRJFAPSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition Assay: The inhibitory activity of the compound against human dUTPase was determined by measuring the production of [5-3H]deoxyuridine monophosphate from [5-3H]deoxyuridine triphosphate.
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 505.54, ALogP 2.7, HBA 6, HBD 2, PSA 110.26, QED 0.42
Compound (SMILES): CC[C@@H](NS(=O)(=O)CCCn1ccc(=O)[nH]c1=O)c1ccccc1
InChIKey: IDDBOTDZAYOCHP-CQSZACIVSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition Assay: The inhibitory activity of the compound against human dUTPase was determined by measuring the production of [5-3H]deoxyuridine monophosphate from [5-3H]deoxyuridine triphosphate.
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 351.43, ALogP 1, HBA 5, HBD 2, PSA 101.03, QED 0.74
Compound (SMILES): O=c1ccn(CC2CCN(S(=O)(=O)NCc3cccc(OCC4CC4)c3)CC2)c(=O)[nH]1
InChIKey: FHDUDXCWDBYZKH-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition Assay: The inhibitory activity of the compound against human dUTPase was determined by measuring the production of [5-3H]deoxyuridine monophosphate from [5-3H]deoxyuridine triphosphate.
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 448.55, ALogP 1.07, HBA 6, HBD 2, PSA 113.5, QED 0.6
Compound (SMILES): CC(C)(CCCOCn1ccc(=O)[nH]c1=O)NS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: ONHDRHAEHNKPSR-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition Assay: The inhibitory activity of the compound against human dUTPase was determined by measuring the production of [5-3H]deoxyuridine monophosphate from [5-3H]deoxyuridine triphosphate.
Measurement: IC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 450.34, ALogP 2.35, HBA 6, HBD 2, PSA 110.26, QED 0.57
Compound (SMILES): CC(C)(CCCOCn1ccc(=O)[nH]c1=O)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIKey: YZGUDSPHEYLHRR-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition Assay: The inhibitory activity of the compound against human dUTPase was determined by measuring the production of [5-3H]deoxyuridine monophosphate from [5-3H]deoxyuridine triphosphate.
Measurement: IC50 = 3890 nM (pChEMBL 5.409999847412109)
Descriptors: MW 456.37, ALogP 2.42, HBA 7, HBD 2, PSA 110.26, QED 0.56
Compound (SMILES): CC(C)(CCCOCn1ccc(=O)[nH]c1=O)NS(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: NVZPZZUOLHSVHS-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition Assay: The inhibitory activity of the compound against human dUTPase was determined by measuring the production of [5-3H]deoxyuridine monophosphate from [5-3H]deoxyuridine triphosphate.
Measurement: IC50 = 4990 nM (pChEMBL 5.300000190734863)
Descriptors: MW 450.34, ALogP 2.35, HBA 6, HBD 2, PSA 110.26, QED 0.57
Compound (SMILES): CC(C)(CCCOCn1ccc(=O)[nH]c1=O)NS(=O)(=O)c1cccc(Br)c1
InChIKey: AGZMQGSQUSWNQT-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition Assay: The inhibitory activity of the compound against human dUTPase was determined by measuring the production of [5-3H]deoxyuridine monophosphate from [5-3H]deoxyuridine triphosphate.
Measurement: IC50 = 4350 nM (pChEMBL 5.360000133514404)
Descriptors: MW 460.35, ALogP 1.81, HBA 6, HBD 2, PSA 110.26, QED 0.56
Compound (SMILES): CC(C)(CCCOCn1ccc(=O)[nH]c1=O)NS(=O)(=O)c1cccc(OC(F)F)c1
InChIKey: UZUDUAYIMNNADY-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition Assay: The inhibitory activity of the compound against human dUTPase was determined by measuring the production of [5-3H]deoxyuridine monophosphate from [5-3H]deoxyuridine triphosphate.
Measurement: IC50 = 6290 nM (pChEMBL 5.199999809265137)
Descriptors: MW 447.46, ALogP 1.65, HBA 7, HBD 2, PSA 119.49, QED 0.51
Compound (SMILES): CC(C)(CCCOCn1ccc(=O)[nH]c1=O)NS(=O)(=O)c1cccc(OC(=O)c2ccccc2)c1
InChIKey: UFMRTABJBHJNKU-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition Assay: The inhibitory activity of the compound against human dUTPase was determined by measuring the production of [5-3H]deoxyuridine monophosphate from [5-3H]deoxyuridine triphosphate.
Measurement: IC50 = 8680 nM (pChEMBL 5.059999942779541)
Descriptors: MW 501.56, ALogP 2.27, HBA 8, HBD 2, PSA 136.56, QED 0.23
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)NC(C)(C)CCCOCn3ccc(=O)[nH]c3=O)cccc12
InChIKey: INTIZGCHMLONGM-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition Assay: The inhibitory activity of the compound against human dUTPase was determined by measuring the production of [5-3H]deoxyuridine monophosphate from [5-3H]deoxyuridine triphosphate.
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 474.58, ALogP 2.27, HBA 7, HBD 2, PSA 113.5, QED 0.44
Compound (SMILES): CC(C)(CCCOCn1ccc(=O)[nH]c1=O)NS(=O)(=O)c1cc(Br)c(Br)s1
InChIKey: KAFFUNHDAWVZMM-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition Assay: The inhibitory activity of the compound against human dUTPase was determined by measuring the production of [5-3H]deoxyuridine monophosphate from [5-3H]deoxyuridine triphosphate.
Measurement: IC50 = 7650 nM (pChEMBL 5.119999885559082)
Descriptors: MW 545.28, ALogP 2.63, HBA 7, HBD 2, PSA 110.26, QED 0.47
Compound (SMILES): CC(C)(CCCOCn1ccc(=O)[nH]c1=O)NS(=O)(=O)c1cccc(F)c1
InChIKey: DPIIJURIWRHUSD-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition Assay: The inhibitory activity of the compound against human dUTPase was determined by measuring the production of [5-3H]deoxyuridine monophosphate from [5-3H]deoxyuridine triphosphate.
Measurement: IC50 = 5670 nM (pChEMBL 5.25)
Descriptors: MW 399.44, ALogP 1.19, HBA 6, HBD 2, PSA 110.26, QED 0.62
Compound (SMILES): Cc1ccccc1S(=O)(=O)NC(C)(C)CCCOCn1ccc(=O)[nH]c1=O
InChIKey: QYXJZKCVAASMBC-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition Assay: The inhibitory activity of the compound against human dUTPase was determined by measuring the production of [5-3H]deoxyuridine monophosphate from [5-3H]deoxyuridine triphosphate.
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 395.48, ALogP 1.36, HBA 6, HBD 2, PSA 110.26, QED 0.62
Compound (SMILES): Cc1cccc(S(=O)(=O)NC(C)(C)CCCOCn2ccc(=O)[nH]c2=O)c1
InChIKey: RXZRPFVDYLNRCC-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition Assay: The inhibitory activity of the compound against human dUTPase was determined by measuring the production of [5-3H]deoxyuridine monophosphate from [5-3H]deoxyuridine triphosphate.
Measurement: IC50 = 8820 nM (pChEMBL 5.050000190734863)
Descriptors: MW 395.48, ALogP 1.36, HBA 6, HBD 2, PSA 110.26, QED 0.62
Compound (SMILES): CC(C)(CCCOCn1ccc(=O)[nH]c1=O)NS(=O)(=O)c1ccccc1Br
InChIKey: ZNEYXZLUPMEVNT-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition Assay: The inhibitory activity of the compound against human dUTPase was determined by measuring the production of [5-3H]deoxyuridine monophosphate from [5-3H]deoxyuridine triphosphate.
Measurement: IC50 = 8940 nM (pChEMBL 5.050000190734863)
Descriptors: MW 460.35, ALogP 1.81, HBA 6, HBD 2, PSA 110.26, QED 0.56
Compound (SMILES): CC(C)(CCCOCn1ccc(=O)[nH]c1=O)NS(=O)(=O)c1cccc(OCC(F)F)c1
InChIKey: YEXKMPZVKFRICD-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition Assay: The inhibitory activity of the compound against human dUTPase was determined by measuring the production of [5-3H]deoxyuridine monophosphate from [5-3H]deoxyuridine triphosphate.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 461.49, ALogP 1.69, HBA 7, HBD 2, PSA 119.49, QED 0.46
Compound (SMILES): CC(C)(CCCOCn1ccc(=O)[nH]c1=O)NS(=O)(=O)c1cccc(OC2CCCC2)c1
InChIKey: NELPOTLJIRGWHD-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition Assay: The inhibitory activity of the compound against human dUTPase was determined by measuring the production of [5-3H]deoxyuridine monophosphate from [5-3H]deoxyuridine triphosphate.
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 465.57, ALogP 2.37, HBA 7, HBD 2, PSA 119.49, QED 0.49
Compound (SMILES): C/C=C/c1cccc(S(=O)(=O)NC(C)(C)CCCOCn2ccc(=O)[nH]c2=O)c1
InChIKey: KMJGXXIOFAJTNS-QPJJXVBHSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition Assay: The inhibitory activity of the compound against human dUTPase was determined by measuring the production of [5-3H]deoxyuridine monophosphate from [5-3H]deoxyuridine triphosphate.
Measurement: IC50 = 3960 nM (pChEMBL 5.400000095367432)
Descriptors: MW 421.52, ALogP 2.08, HBA 6, HBD 2, PSA 110.26, QED 0.57
Compound (SMILES): O=c1ccn(COCCCC2(NS(=O)(=O)c3ccccc3)CC2)c(=O)[nH]1
InChIKey: BYFBPMZMBKQUFO-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition Assay: The inhibitory activity of the compound against human dUTPase was determined by measuring the production of [5-3H]deoxyuridine monophosphate from [5-3H]deoxyuridine triphosphate.
Measurement: IC50 = 6020 nM (pChEMBL 5.21999979019165)
Descriptors: MW 379.44, ALogP 0.8, HBA 6, HBD 2, PSA 110.26, QED 0.63
Compound (SMILES): COc1cccc(S(=O)(=O)NC2(CCCOCn3ccc(=O)[nH]c3=O)CC2)c1
InChIKey: XCMBKHZFZSPSRZ-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition Assay: The inhibitory activity of the compound against human dUTPase was determined by measuring the production of [5-3H]deoxyuridine monophosphate from [5-3H]deoxyuridine triphosphate.
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 409.46, ALogP 0.81, HBA 7, HBD 2, PSA 119.49, QED 0.56
Compound (SMILES): O=c1ccn(COCCCCNS(=O)(=O)c2cccc(OCC3CC3)c2)c(=O)[nH]1
InChIKey: LJBOYICSUJYUSI-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition Assay: The inhibitory activity of the compound against human dUTPase was determined by measuring the production of [5-3H]deoxyuridine monophosphate from [5-3H]deoxyuridine triphosphate.
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 423.49, ALogP 1.06, HBA 7, HBD 2, PSA 119.49, QED 0.49
Compound (SMILES): O=c1ccn(COCCCC2(NS(=O)(=O)c3cccc(OCC4CC4)c3)CC2)c(=O)[nH]1
InChIKey: WWJTVFHWOYQYFA-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition Assay: The inhibitory activity of the compound against human dUTPase was determined by measuring the production of [5-3H]deoxyuridine monophosphate from [5-3H]deoxyuridine triphosphate.
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 449.53, ALogP 1.59, HBA 7, HBD 2, PSA 119.49, QED 0.48
Compound (SMILES): CC(C)(NS(=O)(=O)c1cccc(OCC2CC2)c1)c1ccc(Cn2ccc(=O)[nH]c2=O)nc1
InChIKey: QHZDLYWOASMRQW-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition Assay: The inhibitory activity of the compound against human dUTPase was determined by measuring the production of [5-3H]deoxyuridine monophosphate from [5-3H]deoxyuridine triphosphate.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 470.55, ALogP 1.98, HBA 7, HBD 2, PSA 123.15, QED 0.49
Compound (SMILES): CN(C(CCn1ccc(=O)[nH]c1=O)C(=O)NO)S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: VIEQRNPONXPTPB-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition Assay: The inhibitory activity of the compound against human dUTPase was determined by measuring the production of [5-3H]deoxyuridine monophosphate from [5-3H]deoxyuridine triphosphate.
Measurement: IC50 = 97200 nM (pChEMBL 4.010000228881836)
Descriptors: MW 474.5, ALogP 0.91, HBA 8, HBD 3, PSA 150.8, QED 0.31
Compound (SMILES): O=c1ccn(COCCCS(=O)(=O)NCc2cccc(OCC3CC3)c2)c(=O)[nH]1
InChIKey: QHMLNHWLVROLCH-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition Assay: The inhibitory activity of the compound against human dUTPase was determined by measuring the production of [5-3H]deoxyuridine monophosphate from [5-3H]deoxyuridine triphosphate.
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 423.49, ALogP 0.81, HBA 7, HBD 2, PSA 119.49, QED 0.49
Compound (SMILES): C[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1cccc(OC2CCOC2)c1
InChIKey: PYEMJJWRUPXOOG-NNJIEVJOSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition Assay: The inhibitory activity of the compound against human dUTPase was determined by measuring the production of [5-3H]deoxyuridine monophosphate from [5-3H]deoxyuridine triphosphate.
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 453.52, ALogP 0.75, HBA 8, HBD 2, PSA 128.72, QED 0.48
Compound (SMILES): CC[C@@H](NS(=O)(=O)c1ccc(Cn2ccc(=O)[nH]c2=O)cc1)c1ccc(F)c(OCC2CC2)c1
InChIKey: HARBOACBOCWWLH-OAQYLSRUSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition Assay: The inhibitory activity of the compound against human dUTPase was determined by measuring the production of [5-3H]deoxyuridine monophosphate from [5-3H]deoxyuridine triphosphate.
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 487.55, ALogP 2.94, HBA 6, HBD 2, PSA 110.26, QED 0.46
Compound (SMILES): C[C@@H](NS(=O)(=O)CCCn1ccc(=O)[nH]c1=O)c1ccc(F)c(OCC2CC2)c1
InChIKey: NJASYHKQJLJIAE-CYBMUJFWSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition Assay: The inhibitory activity of the compound against human dUTPase was determined by measuring the production of [5-3H]deoxyuridine monophosphate from [5-3H]deoxyuridine triphosphate.
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 425.48, ALogP 1.54, HBA 6, HBD 2, PSA 110.26, QED 0.6
Compound (SMILES): O=c1ccn(CCCS(=O)(=O)N2CCCC2C(O)(c2ccccc2)c2ccccc2)c(=O)[nH]1
InChIKey: NBGXNYZRJDHHHU-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition Assay: The inhibitory activity of the compound against human dUTPase was determined by measuring the production of [5-3H]deoxyuridine monophosphate from [5-3H]deoxyuridine triphosphate.
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 469.56, ALogP 1.66, HBA 6, HBD 2, PSA 112.47, QED 0.52
Compound (SMILES): O=c1ccn(CCCS(=O)(=O)N2CCCC2C(O)(c2ccc(F)cc2)c2ccc(F)cc2)c(=O)[nH]1
InChIKey: CRRGOGBXUQWRJM-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition Assay: The inhibitory activity of the compound against human dUTPase was determined by measuring the production of [5-3H]deoxyuridine monophosphate from [5-3H]deoxyuridine triphosphate.
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 505.54, ALogP 1.94, HBA 6, HBD 2, PSA 112.47, QED 0.49
Compound (SMILES): O=c1ccn(CCCS(=O)(=O)N2CCCC2C(O)(c2cccc(F)c2)c2cccc(F)c2)c(=O)[nH]1
InChIKey: MTEJEQAHGHQUCJ-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition Assay: The inhibitory activity of the compound against human dUTPase was determined by measuring the production of [5-3H]deoxyuridine monophosphate from [5-3H]deoxyuridine triphosphate.
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 505.54, ALogP 1.94, HBA 6, HBD 2, PSA 112.47, QED 0.49
Compound (SMILES): CN(CC1(c2ccccc2)CC1)S(=O)(=O)CCCn1ccc(=O)[nH]c1=O
InChIKey: VMQBFUZLKOVRRN-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition Assay: The inhibitory activity of the compound against human dUTPase was determined by measuring the production of [5-3H]deoxyuridine monophosphate from [5-3H]deoxyuridine triphosphate.
Measurement: IC50 = 6560 nM (pChEMBL 5.179999828338623)
Descriptors: MW 377.47, ALogP 0.92, HBA 5, HBD 1, PSA 92.24, QED 0.74
Compound (SMILES): CN(CCc1cccc(OCC2CC2)c1)S(=O)(=O)CCCn1ccc(=O)[nH]c1=O
InChIKey: OGFMZDDFSZGWHX-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition Assay: The inhibitory activity of the compound against human dUTPase was determined by measuring the production of [5-3H]deoxyuridine monophosphate from [5-3H]deoxyuridine triphosphate.
Measurement: IC50 = 4540 nM (pChEMBL 5.340000152587891)
Descriptors: MW 421.52, ALogP 1.22, HBA 6, HBD 1, PSA 101.47, QED 0.59
Compound (SMILES): CC(C)(COCCCn1ccc(=O)[nH]c1=O)NS(=O)(=O)c1cccc(OCC2CC2)c1
InChIKey: TWVRINBNWWHEQL-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition Assay: The inhibitory activity of the compound against human dUTPase was determined by measuring the production of [5-3H]deoxyuridine monophosphate from [5-3H]deoxyuridine triphosphate.
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 451.55, ALogP 1.49, HBA 7, HBD 2, PSA 119.49, QED 0.47
Compound (SMILES): CC1(C)c2[nH]nc(Nc3ncnc4ccoc34)c2CN1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: ASLFQIAAFMLPFR-PBHICJAKSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Enzymatic Assay: The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM).
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 429.48, ALogP 4.01, HBA 6, HBD 3, PSA 111.97, QED 0.45
Compound (SMILES): COc1ccc2c3c1OC1C4(OC)CCC5(CC4COCc4ccccc4)[C@@H](C2)N(C)CC[C@]315
InChIKey: MYQNMAVASRUUIC-SPOUTXRISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding Assay: Binding assay of certain compounds of this invention to the opioid receptor was determine using radioligand binding assay (screening and dose-displacement).
Measurement: Ki = 1.12 nM (pChEMBL 8.949999809265137)
Descriptors: MW 461.6, ALogP 4.36, HBA 5, HBD 0, PSA 40.16, QED 0.64
Compound (SMILES): COc1cccc(COC[C@H]2C[C@@]34CC[C@]2(OC)[C@@H]2Oc5c(OC)ccc6c5[C@@]23CCN(C)[C@@H]4C6)c1
InChIKey: NAGAPSCAVRCVNL-QZJLZKDQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding Assay: Binding assay of certain compounds of this invention to the opioid receptor was determine using radioligand binding assay (screening and dose-displacement).
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 491.63, ALogP 4.36, HBA 6, HBD 0, PSA 49.39, QED 0.57
Compound (SMILES): C#CCOCC1CC23CCC1(OC)C1Oc4c(OC)ccc5c4[C@@]12CCN(C)[C@@H]3C5
InChIKey: HJCQPQSBWJALDF-PWVYYVJVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding Assay: Binding assay of certain compounds of this invention to the opioid receptor was determine using radioligand binding assay (screening and dose-displacement).
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 409.53, ALogP 2.79, HBA 5, HBD 0, PSA 40.16, QED 0.55
Compound (SMILES): C=CCOCC1CC23CCC1(OC)C1Oc4c(OC)ccc5c4[C@@]12CCN(C)[C@@H]3C5
InChIKey: YJOPQLDKLMFOGK-PWVYYVJVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding Assay: Binding assay of certain compounds of this invention to the opioid receptor was determine using radioligand binding assay (screening and dose-displacement).
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 411.54, ALogP 3.34, HBA 5, HBD 0, PSA 40.16, QED 0.53
Compound (SMILES): Cc1nc(Nc2[nH]nc3c2CN(C(=O)N[C@@H]2C[C@H]2c2ccccc2)C3(C)C)c2sccc2n1
InChIKey: DAIDEVNNUBHVBO-MAUKXSAKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding Assay: Binding assay of certain compounds of this invention to the opioid receptor was determine using radioligand binding assay (screening and dose-displacement).
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 459.58, ALogP 4.78, HBA 6, HBD 3, PSA 98.83, QED 0.41
Compound (SMILES): COCc1cc(OC)c(-c2c(SC)sc3c(N(CC4CCOCC4)CC4CC4)c(SC)nn23)c(OC)c1
InChIKey: RAUQJPQBMGDJCO-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding Assay: A binding competition experiment with CRF was conducted by the SPA (GE Healthcare) method using a 96-well plate.
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 563.81, ALogP 6.31, HBA 10, HBD 0, PSA 57.46, QED 0.24
Compound (SMILES): CCCN(CCC)c1c(C)nn2c(-c3c(OC)cc(COC)cc3OC)c(SC)sc12
InChIKey: CVVAFAMSQDOMCD-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding Assay: A binding competition experiment with CRF was conducted by the SPA (GE Healthcare) method using a 96-well plate.
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 463.67, ALogP 5.88, HBA 8, HBD 0, PSA 48.23, QED 0.33
Compound (SMILES): CCCN(CCC)c1c(C)nn2c(-c3c(O)cc(COC)cc3OC)c([S+](C)[O-])sc12
InChIKey: NCUGHDCNJVMBOP-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding Assay: A binding competition experiment with CRF was conducted by the SPA (GE Healthcare) method using a 96-well plate.
Measurement: IC50 = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 465.64, ALogP 4.6, HBA 8, HBD 1, PSA 82.29, QED 0.44
Compound (SMILES): COCc1cc(OC)c(-c2c(C)sc3c(N(CC4CC4)CC4CCOC4)c(OC)nn23)c(OC)c1
InChIKey: HWMRMVOALJQFBS-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding Assay: A binding competition experiment with CRF was conducted by the SPA (GE Healthcare) method using a 96-well plate.
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 501.65, ALogP 4.8, HBA 9, HBD 0, PSA 66.69, QED 0.37
Compound (SMILES): CCCN(c1c(OC)nn2c(-c3c(OC)cc(COC)cc3OC)c(CC)sc12)C1CCOCC1
InChIKey: XBBROUMVTNSTGZ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding Assay: A binding competition experiment with CRF was conducted by the SPA (GE Healthcare) method using a 96-well plate.
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 503.67, ALogP 5.19, HBA 9, HBD 0, PSA 66.69, QED 0.36
Compound (SMILES): COCc1cc(OC)c(-c2csc3c(N(CC4CC4)CC4COCOC4)c(OC)nn23)c(OC)c1
InChIKey: VSLNOZAGQOVKIK-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding Assay: A binding competition experiment with CRF was conducted by the SPA (GE Healthcare) method using a 96-well plate.
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 503.62, ALogP 4.07, HBA 10, HBD 0, PSA 75.92, QED 0.39
Compound (SMILES): CCCCN(CC1COCOC1)c1c(OC)nn2c(-c3c(OC)cc(COC)cc3OC)csc12
InChIKey: WAFPSFOTJQEQEO-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding Assay: A binding competition experiment with CRF was conducted by the SPA (GE Healthcare) method using a 96-well plate.
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 505.64, ALogP 4.46, HBA 10, HBD 0, PSA 75.92, QED 0.36
Compound (SMILES): COCc1cc(OC)c(-c2csc3c(N(CC4CC4)C4CCOC4)c(OC)nn23)c(OC)c1
InChIKey: HKDSRZVMFVWZGW-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding Assay: A binding competition experiment with CRF was conducted by the SPA (GE Healthcare) method using a 96-well plate.
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 473.6, ALogP 4.24, HBA 9, HBD 0, PSA 66.69, QED 0.44
Compound (SMILES): CCCN(c1c(OC)nn2c(-c3c(OC)cc(COC)cc3OC)csc12)C1CCOC1
InChIKey: BEKKKBHJDOWLJO-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding Assay: A binding competition experiment with CRF was conducted by the SPA (GE Healthcare) method using a 96-well plate.
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 461.58, ALogP 4.24, HBA 9, HBD 0, PSA 66.69, QED 0.45
Compound (SMILES): CCCN(CC1CCOC1)c1c(OC)nn2c(-c3cnc(N(C)C)cc3OC)csc12
InChIKey: XFPNPAVYRCCWOP-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding Assay: A binding competition experiment with CRF was conducted by the SPA (GE Healthcare) method using a 96-well plate.
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 445.59, ALogP 3.79, HBA 9, HBD 0, PSA 64.36, QED 0.5
Compound (SMILES): CCCN(c1c(OC)nn2c(-c3c(OC)cc(C)cc3OC)csc12)C1CCOCC1
InChIKey: NMFDKQXEHAINGW-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding Assay: A binding competition experiment with CRF was conducted by the SPA (GE Healthcare) method using a 96-well plate.
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 445.59, ALogP 4.79, HBA 8, HBD 0, PSA 57.46, QED 0.5
Compound (SMILES): COc1cc(C(C)OC)cc(OC)c1-c1csc2c(N(CC3CC3)CC3CCOC3)c(OC)nn12
InChIKey: RCYBTNDMWMHGAF-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding Assay: A binding competition experiment with CRF was conducted by the SPA (GE Healthcare) method using a 96-well plate.
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 501.65, ALogP 5.05, HBA 9, HBD 0, PSA 66.69, QED 0.36
Compound (SMILES): CCCN(c1c(OC)nn2c(-c3c(OC)cc(CC)cc3OC)csc12)C1CCOCC1
InChIKey: MVUXPJGUZDSANW-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding Assay: A binding competition experiment with CRF was conducted by the SPA (GE Healthcare) method using a 96-well plate.
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 459.61, ALogP 5.05, HBA 8, HBD 0, PSA 57.46, QED 0.45
Compound (SMILES): CCc1cc(OC)c(-c2csc3c(N(CC4CC4)CC4CCOC4)c(OC)nn23)c(OC)c1
InChIKey: CGQQXFKYTFMTIP-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding Assay: A binding competition experiment with CRF was conducted by the SPA (GE Healthcare) method using a 96-well plate.
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 471.62, ALogP 4.9, HBA 8, HBD 0, PSA 57.46, QED 0.42
Compound (SMILES): CCCN(CCC)c1c(OC)nn2c(-c3c(OC)cc(COC)cc3OC)csc12
InChIKey: KYFCOMIYHKLMQT-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding Assay: A binding competition experiment with CRF was conducted by the SPA (GE Healthcare) method using a 96-well plate.
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 433.57, ALogP 4.86, HBA 8, HBD 0, PSA 57.46, QED 0.43
Compound (SMILES): COc1cc(C)cc(OC)c1-c1csc2c(N(CC3CC3)C3CCOCC3)c(OC)nn12
InChIKey: NFRNPJQFEXIFTF-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding Assay: A binding competition experiment with CRF was conducted by the SPA (GE Healthcare) method using a 96-well plate.
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 457.6, ALogP 4.79, HBA 8, HBD 0, PSA 57.46, QED 0.48
Compound (SMILES): COc1cc(C)cc(OC)c1-c1csc2c(N(CC3CC3)CC3CCOC3)c(OC)nn12
InChIKey: OJKPQJPRNZSELB-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding Assay: A binding competition experiment with CRF was conducted by the SPA (GE Healthcare) method using a 96-well plate.
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 457.6, ALogP 4.65, HBA 8, HBD 0, PSA 57.46, QED 0.47
Compound (SMILES): CCCCN(CCOC)c1c(OC)nn2c(-c3c(OC)cc(COC)cc3OC)csc12
InChIKey: MEGOMJCMYZHUER-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding Assay: A binding competition experiment with CRF was conducted by the SPA (GE Healthcare) method using a 96-well plate.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 463.6, ALogP 4.49, HBA 9, HBD 0, PSA 66.69, QED 0.37
Compound (SMILES): COCc1cc(OC)c(-c2csc3c(N(CC4CCC4)C4CCOC4)c(OC)nn23)c(OC)c1
InChIKey: VMFRALBGTGHBMX-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding Assay: A binding competition experiment with CRF was conducted by the SPA (GE Healthcare) method using a 96-well plate.
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 487.62, ALogP 4.63, HBA 9, HBD 0, PSA 66.69, QED 0.41
Compound (SMILES): COc1cc(Cl)cc(OC)c1-c1csc2c(N(CC3CC3)CC3CCOC3)c(OC)nn12
InChIKey: WBDHYYSVBIFTIS-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding Assay: A binding competition experiment with CRF was conducted by the SPA (GE Healthcare) method using a 96-well plate.
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 478.01, ALogP 4.99, HBA 8, HBD 0, PSA 57.46, QED 0.43
Compound (SMILES): CCCN(c1c(OC)nn2c(-c3c(OC)cc(Cl)cc3OC)csc12)C1CCOCC1
InChIKey: FHIUDMYYZUAUTE-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding Assay: A binding competition experiment with CRF was conducted by the SPA (GE Healthcare) method using a 96-well plate.
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 466, ALogP 5.14, HBA 8, HBD 0, PSA 57.46, QED 0.46
Compound (SMILES): COCCCN(CC1CC1)c1c(OC)nn2c(-c3c(OC)cc(COC)cc3OC)csc12
InChIKey: FDMSORJFUSBVDP-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding Assay: A binding competition experiment with CRF was conducted by the SPA (GE Healthcare) method using a 96-well plate.
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 475.61, ALogP 4.49, HBA 9, HBD 0, PSA 66.69, QED 0.34
Compound (SMILES): CCCN(c1c(OC)nn2c(-c3c(OC)cc(COC)cc3OC)csc12)C1CCCOCC1
InChIKey: VYRURYYCBBVQRN-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding Assay: A binding competition experiment with CRF was conducted by the SPA (GE Healthcare) method using a 96-well plate.
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 489.64, ALogP 5.02, HBA 9, HBD 0, PSA 66.69, QED 0.4
Compound (SMILES): CCOCc1cc(OC)c(-c2csc3c(N(CCCF)C4CCOCC4)c(OC)nn23)c(OC)c1
InChIKey: NRFRMONWFVMNCT-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding Assay: A binding competition experiment with CRF was conducted by the SPA (GE Healthcare) method using a 96-well plate.
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 507.63, ALogP 4.97, HBA 9, HBD 0, PSA 66.69, QED 0.34
Compound (SMILES): COCc1cc(OC)c(-c2csc3c(N(CC4CCOC4)CC4CC(F)(F)C4)c(OC)nn23)c(OC)c1
InChIKey: KFGAOFQUBFRAMM-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding Assay: A binding competition experiment with CRF was conducted by the SPA (GE Healthcare) method using a 96-well plate.
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 537.63, ALogP 5.12, HBA 9, HBD 0, PSA 66.69, QED 0.34