lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(C1CN(S(=O)(=O)c2ccc3ncccc3c2)C1)N1CCN(c2ccncc2)CC1
InChIKey: YVPNQGPBJDONTM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluorescence analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 437.53, ALogP 1.6, HBA 6, HBD 0, PSA 86.71, QED 0.62
Compound (SMILES): O=C(C1CN(S(=O)(=O)c2ccc3occc3c2)C1)N1CCN(c2ccncc2)CC1
InChIKey: CWYLFPFNCFKYAI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluorescence analysis
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 426.5, ALogP 1.8, HBA 6, HBD 0, PSA 86.96, QED 0.63
Compound (SMILES): Cn1cc(S(=O)(=O)N2CC(C(=O)N3CCN(c4ccncc4)CC3)C2)cn1
InChIKey: ZWUFGCGQQCGVHG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluorescence analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 390.47, ALogP -0.22, HBA 7, HBD 0, PSA 91.64, QED 0.72
Compound (SMILES): Cc1nc(C(F)(F)F)c(S(=O)(=O)N2CC(C(=O)N3CCN(c4ccncc4)CC3)C2)s1
InChIKey: AAEYDFXKGIXSDP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluorescence analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 475.52, ALogP 1.83, HBA 7, HBD 0, PSA 86.71, QED 0.67
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)N1CC(C(=O)N2CCN(c3ccncc3)CC2)C1
InChIKey: NVENFANZEHYQEH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluorescence analysis
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 405.48, ALogP 0.66, HBA 7, HBD 0, PSA 99.85, QED 0.74
Compound (SMILES): O=C(C1CN(S(=O)(=O)c2ccc3cn[nH]c3c2)C1)N1CCN(c2ccncc2)CC1
InChIKey: FBXGALDKFKRWDU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.5, ALogP 0.93, HBA 6, HBD 1, PSA 102.5, QED 0.67
Compound (SMILES): O=C(C1CN(S(=O)(=O)c2cccc(Cl)c2Cl)C1)N1CCN(c2ccncc2)CC1
InChIKey: DCRKSTFXDNYHDN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluorescence analysis
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 455.37, ALogP 2.36, HBA 5, HBD 0, PSA 73.82, QED 0.71
Compound (SMILES): O=C(C1CN(S(=O)(=O)c2ccc3c(c2)OCO3)C1)N1CCN(c2ccncc2)CC1
InChIKey: ZWGPXXNUIQKFHB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluorescence analysis
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 430.49, ALogP 0.78, HBA 7, HBD 0, PSA 92.28, QED 0.71
Compound (SMILES): O=C(C1CN(S(=O)(=O)c2cccnc2)C1)N1CCN(c2ccncc2)CC1
InChIKey: DAGXTIFFZOFWSR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluorescence analysis
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 387.47, ALogP 0.45, HBA 6, HBD 0, PSA 86.71, QED 0.76
Compound (SMILES): O=C(C1CN(S(=O)(=O)c2ccc(Cl)nc2)C1)N1CCN(c2ccncc2)CC1
InChIKey: AZXRZTIOMCILRA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluorescence analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 421.91, ALogP 1.1, HBA 6, HBD 0, PSA 86.71, QED 0.69
Compound (SMILES): Cc1cc(S(=O)(=O)N2CC(C(=O)N3CCN(c4ccncc4)CC3)C2)cnc1Cl
InChIKey: YEOLWLULFWGOCV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluorescence analysis
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 435.94, ALogP 1.41, HBA 6, HBD 0, PSA 86.71, QED 0.67
Compound (SMILES): O=C(C1CN(S(=O)(=O)c2cccnc2Cl)C1)N1CCN(c2ccncc2)CC1
InChIKey: RUYPTLOTHYTIBX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluorescence analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 421.91, ALogP 1.1, HBA 6, HBD 0, PSA 86.71, QED 0.69
Compound (SMILES): COc1ccc(S(=O)(=O)N2CC(C(=O)N3CCN(c4ccncc4)CC3)C2)cn1
InChIKey: VSEOKBOURBSSBQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.49, ALogP 0.45, HBA 7, HBD 0, PSA 95.94, QED 0.7
Compound (SMILES): O=C(C1CN(S(=O)(=O)c2ccc(C(F)(F)F)nc2)C1)N1CCN(c2ccncc2)CC1
InChIKey: XIWZHDSQBATKQU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.46, ALogP 1.46, HBA 6, HBD 0, PSA 86.71, QED 0.69
Compound (SMILES): O=C(C1CN(S(=O)(=O)c2ccc3c(c2)CCO3)C1)N1CCN(c2ccncc2)CC1
InChIKey: WLTUMZHNMNHZMU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluorescence analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 428.51, ALogP 0.99, HBA 6, HBD 0, PSA 83.05, QED 0.72
Compound (SMILES): O=C(C1CN(S(=O)(=O)c2cccc3cnccc23)C1)N1CCN(c2ccncc2)CC1
InChIKey: GOKSDAYTCVNLDM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluorescence analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 437.53, ALogP 1.6, HBA 6, HBD 0, PSA 86.71, QED 0.62
Compound (SMILES): CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)C(=O)c1ccc2nc(N3CCCC3)oc2c1
InChIKey: TUMOCTIPKNLFSX-BJKOFHAPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 10 mins by LC/MS/MS analysis
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 549.65, ALogP 3.86, HBA 9, HBD 2, PSA 121.03, QED 0.31
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)C(=O)c1ccc2nc(NCCCN(C)C)oc2c1
InChIKey: MDFDAKQXZVXGEL-WUFINQPMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 10 mins by LC/MS/MS analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 622.79, ALogP 4.64, HBA 10, HBD 3, PSA 133.06, QED 0.15
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)C(=O)c1ccc2nc(N(C)CCN(C)C)oc2c1
InChIKey: FTKKBBITVQQSEP-WUFINQPMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 10 mins by LC/MS/MS analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 622.79, ALogP 4.28, HBA 10, HBD 2, PSA 124.27, QED 0.2
Compound (SMILES): CNc1nc2ccc(C(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)OCc3cncs3)cc2o1
InChIKey: UFZSWPKCQNDLNT-BJKOFHAPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 10 mins by LC/MS/MS analysis
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 551.67, ALogP 4.32, HBA 9, HBD 3, PSA 129.82, QED 0.24
Compound (SMILES): CCNc1nc2ccc(C(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)OCc3cncs3)cc2o1
InChIKey: ZGYNRHPMXDOXFV-LOSJGSFVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 10 mins by LC/MS/MS analysis
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 565.7, ALogP 4.71, HBA 9, HBD 3, PSA 129.82, QED 0.21
Compound (SMILES): CCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)C(=O)c1ccc2nc(N(C)CC)oc2c1
InChIKey: VSKXCMMQATYJBE-BJKOFHAPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 10 mins by LC/MS/MS analysis
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 551.67, ALogP 4.1, HBA 9, HBD 2, PSA 121.03, QED 0.27
Compound (SMILES): CCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)C(=O)c1ccc2nc(N3CCCC3)oc2c1
InChIKey: UZHUXAQEJDDGHJ-LOSJGSFVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 10 mins by LC/MS/MS analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 563.68, ALogP 4.25, HBA 9, HBD 2, PSA 121.03, QED 0.28
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)[C@H](O)CN(CC1CCCCC1)C(=O)c1ccc2nc(N3CCCC3)oc2c1)OCc1cncs1
InChIKey: ONFQJVPTMPUNDQ-XZWHSSHBSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 10 mins by LC/MS/MS analysis
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 631.8, ALogP 5.81, HBA 9, HBD 2, PSA 121.03, QED 0.2
Compound (SMILES): CCN(C)c1nc2ccc(C(=O)N(CC3CCCCC3)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)OCc3cncs3)cc2o1
InChIKey: CKAAVBBZRMQHBC-URLMMPGGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 10 mins by LC/MS/MS analysis
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 619.79, ALogP 5.66, HBA 9, HBD 2, PSA 121.03, QED 0.2
Compound (SMILES): C#CCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)C(=O)c1ccc2nc(N3CCCC3)oc2c1
InChIKey: KUJLAGMVWGXVMF-IZZNHLLZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 10 mins by LC/MS/MS analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 573.68, ALogP 3.86, HBA 9, HBD 2, PSA 121.03, QED 0.26
Compound (SMILES): CCN(C)c1nc2ccc(C(=O)N(C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)OCc3cncs3)CC(C)(C)O)cc2o1
InChIKey: PFEFYYZIBALVTE-LOSJGSFVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 10 mins by LC/MS/MS analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 595.72, ALogP 3.85, HBA 10, HBD 3, PSA 141.26, QED 0.21
Compound (SMILES): CC(C)(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)C(=O)c1ccc2nc(N3CCCC3)oc2c1
InChIKey: RFCMNSUTICBGFR-RRPNLBNLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 10 mins by LC/MS/MS analysis
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 605.76, ALogP 5.27, HBA 9, HBD 2, PSA 121.03, QED 0.24
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)C(=O)c1ccc2ncoc2c1
InChIKey: KCNVHXJEALIYQI-BJKOFHAPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 10 mins by LC/MS/MS analysis
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 522.63, ALogP 4.28, HBA 8, HBD 2, PSA 117.79, QED 0.3
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1ccc2c(N)ncnc21
InChIKey: PTDFAUZEBYQPMA-GAJNKVMBSA-N
Target: NS5 (SINGLE PROTEIN), Zika virus
UniProt: A0A143MHK7
Assay: Inhibition of Zika virus RNA-dependent RNA polymerase activity
Measurement: IC50 = 8920 nM (pChEMBL 5.050000190734863)
Descriptors: MW 520.22, ALogP -0.63, HBA 13, HBD 7, PSA 266.24, QED 0.21
Compound (SMILES): CCCCCCCC/C=C\c1c(C)c(/C=C\CCCCCCCC)c2[n+](c1C)CCC2.[Cl-]
InChIKey: OMROJUVOEABBEY-HDZLQULISA-M
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 receptor expressed in human MOLT4 cells assessed as inhibition of CCl5-induced calcium mobilization after 1 hr by Fluor-4-AM staining
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 424.74, ALogP 9.06, HBA 0, HBD 0, PSA 3.88, QED 0.18
Compound (SMILES): CCCCCCCC/C=C\c1c(C)cc(C)[n+]2c1CCC2.[Cl-]
InChIKey: OINFQEAHRXUZRF-KEHAOADBSA-M
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 receptor expressed in human MOLT4 cells assessed as inhibition of CCl5-induced calcium mobilization after 1 hr by Fluor-4-AM staining
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 286.48, ALogP 5.3, HBA 0, HBD 0, PSA 3.88, QED 0.45
Compound (SMILES): Cc1cc(N/N=C/c2ccccc2[N+](=O)[O-])c2cc3c(cc2n1)OCO3
InChIKey: KATCZFRHKWBRLN-DJKKODMXSA-N
Target: Subtilisin-like protease 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O61142
Assay: Inhibition of Plasmodium falciparum SUB1 by fluorimetric assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 350.33, ALogP 3.63, HBA 7, HBD 1, PSA 98.88, QED 0.44
Compound (SMILES): COc1cc(/C=N\OCC(CO/N=C/Cn2ccc(=O)[nH]c2=O)CO/N=C/c2cc(O)c(O)c(OC)c2)cc(O)c1O
InChIKey: OJGCYBMBURDLTG-VVMMFOMPSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of human dUTPase assessed as production of [5-3H]dUMP from [5-3H]dUTP after 15 mins measured by HPLC analysis
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 587.54, ALogP 1.1, HBA 15, HBD 5, PSA 219.01, QED 0.1
Compound (SMILES): O=c1ccn(COCCOS(=O)(=O)NS(=O)(=O)c2ccccc2)c(=O)[nH]1
InChIKey: AXSNHVFPEWPAHC-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of human dUTPase assessed as production of [5-3H]dUMP from [5-3H]dUTP after 15 mins measured by HPLC analysis
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 405.41, ALogP -1.25, HBA 9, HBD 2, PSA 153.63, QED 0.49
Compound (SMILES): COc1cc(C)ccc1S(=O)(=O)NC(C)(C)CCCOCn1ccc(=O)[nH]c1=O
InChIKey: NQKOKVBWPJKRRK-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of human dUTPase assessed as production of [5-3H]dUMP from [5-3H]dUTP after 15 mins measured by HPLC analysis
Measurement: IC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 425.51, ALogP 1.37, HBA 7, HBD 2, PSA 119.49, QED 0.55
Compound (SMILES): COc1cccc(S(=O)(=O)NC(C)(C)CCCOCn2ccc(=O)[nH]c2=O)c1
InChIKey: PYDAKBNJFHKEOT-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of human dUTPase assessed as production of [5-3H]dUMP from [5-3H]dUTP after 15 mins measured by HPLC analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 411.48, ALogP 1.06, HBA 7, HBD 2, PSA 119.49, QED 0.56
Compound (SMILES): COc1ccc(S(=O)(=O)NC(C)(C)CCCOCn2ccc(=O)[nH]c2=O)cc1
InChIKey: IWZJOQFGROLPKO-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of human dUTPase assessed as production of [5-3H]dUMP from [5-3H]dUTP after 15 mins measured by HPLC analysis
Measurement: IC50 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 411.48, ALogP 1.06, HBA 7, HBD 2, PSA 119.49, QED 0.56
Compound (SMILES): CC(C)(CCCOCn1ccc(=O)[nH]c1=O)NS(=O)(=O)c1ccccc1Cl
InChIKey: XQBPPDCMJCMQKW-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of human dUTPase assessed as production of [5-3H]dUMP from [5-3H]dUTP after 15 mins measured by HPLC analysis
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 415.9, ALogP 1.7, HBA 6, HBD 2, PSA 110.26, QED 0.61
Compound (SMILES): CC(C)(CCCOCn1ccc(=O)[nH]c1=O)NS(=O)(=O)c1cccc(Cl)c1
InChIKey: NRVNGKKVTWREFC-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of human dUTPase assessed as production of [5-3H]dUMP from [5-3H]dUTP after 15 mins measured by HPLC analysis
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 415.9, ALogP 1.7, HBA 6, HBD 2, PSA 110.26, QED 0.61
Compound (SMILES): CC(C)(CCCOCn1ccc(=O)[nH]c1=O)NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: QMSYRWINNQCQME-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of human dUTPase assessed as production of [5-3H]dUMP from [5-3H]dUTP after 15 mins measured by HPLC analysis
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 415.9, ALogP 1.7, HBA 6, HBD 2, PSA 110.26, QED 0.61
Compound (SMILES): CC(C)(CCCOCn1ccc(=O)[nH]c1=O)NS(=O)(=O)c1cccc(OCC2CC2)c1
InChIKey: BSIMJJXTQQCGCG-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of human dUTPase-mediated formation of [5-3H]dUMP expressed in Escherichia coli BL21 (DE3) after 15 mins by HPLC analysis
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 451.55, ALogP 1.84, HBA 7, HBD 2, PSA 119.49, QED 0.48
Compound (SMILES): CC(C)(NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1cccc(OCC2CC2)c1
InChIKey: OESNCODNKIYESF-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of human dUTPase-mediated formation of [5-3H]dUMP expressed in Escherichia coli BL21 (DE3) after 15 mins by HPLC analysis
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 451.55, ALogP 1.54, HBA 7, HBD 2, PSA 119.49, QED 0.47
Compound (SMILES): CC(NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1cccc(OCC2CC2)c1
InChIKey: RUTIJDIFSWFFMD-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of human dUTPase assessed as production of [5-3H]dUMP from [5-3H]dUTP after 15 mins measured by HPLC analysis
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 437.52, ALogP 1.37, HBA 7, HBD 2, PSA 119.49, QED 0.48
Compound (SMILES): O=C(O)c1n[nH]c2c1C[C@H]1[C@@H](CC3CC3)[C@@H]21
InChIKey: RYEFXRXGHZXVTC-BKPPORCPSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109a expressed in CHO cells assessed as decrease in forskolin-stimulated cAMP production by HTRF assay
Measurement: EC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 218.26, ALogP 1.79, HBA 2, HBD 2, PSA 65.98, QED 0.81
Compound (SMILES): COC[C@@H]1[C@@H]2Cc3c(C(=O)O)n[nH]c3[C@H]12
InChIKey: APQANBAOGDTTDE-JHYUDYDFSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109a expressed in CHO cells assessed as decrease in forskolin-stimulated cAMP production by HTRF assay
Measurement: EC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 208.22, ALogP 0.64, HBA 3, HBD 2, PSA 75.21, QED 0.76
Compound (SMILES): COC[C@H]1[C@@H]2Cc3c(C(=O)O)n[nH]c3[C@H]12
InChIKey: APQANBAOGDTTDE-QTSITTDLSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109a expressed in CHO cells assessed as decrease in forskolin-stimulated cAMP production by HTRF assay
Measurement: EC50 = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 208.22, ALogP 0.64, HBA 3, HBD 2, PSA 75.21, QED 0.76
Compound (SMILES): CSC[C@@H]1[C@@H]2Cc3c(C(=O)O)n[nH]c3[C@H]12
InChIKey: UDQHREJCGBMEQZ-JHYUDYDFSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109a expressed in CHO cells assessed as decrease in forskolin-stimulated cAMP production by HTRF assay
Measurement: EC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 224.28, ALogP 1.36, HBA 3, HBD 2, PSA 65.98, QED 0.81
Compound (SMILES): CSC[C@H]1[C@@H]2Cc3c(C(=O)O)n[nH]c3[C@H]12
InChIKey: UDQHREJCGBMEQZ-QTSITTDLSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109a expressed in CHO cells assessed as decrease in forskolin-stimulated cAMP production by HTRF assay
Measurement: EC50 = 857 nM (pChEMBL 6.070000171661377)
Descriptors: MW 224.28, ALogP 1.36, HBA 3, HBD 2, PSA 65.98, QED 0.81
Compound (SMILES): CCOC[C@@H]1[C@@H]2Cc3c(C(=O)O)n[nH]c3[C@H]12
InChIKey: UZFHZWKLQQVCHG-ARDNSNSESA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109a expressed in CHO cells assessed as decrease in forskolin-stimulated cAMP production by HTRF assay
Measurement: EC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 222.24, ALogP 1.03, HBA 3, HBD 2, PSA 75.21, QED 0.8
Compound (SMILES): CCOC[C@H]1[C@@H]2Cc3c(C(=O)O)n[nH]c3[C@H]12
InChIKey: UZFHZWKLQQVCHG-GEVIPFJHSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109a expressed in CHO cells assessed as decrease in forskolin-stimulated cAMP production by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 222.24, ALogP 1.03, HBA 3, HBD 2, PSA 75.21, QED 0.8
Compound (SMILES): O=C(O)c1n[nH]c2c1C[C@H]1[C@@H](COc3ccccc3)[C@@H]21
InChIKey: AVUUOKAXFDRGKK-WCQGTBRESA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109a expressed in CHO cells assessed as decrease in forskolin-stimulated cAMP production by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 270.29, ALogP 2.07, HBA 3, HBD 2, PSA 75.21, QED 0.89
Compound (SMILES): O=C(O)c1n[nH]c2c1CC1C2C12CCCC2
InChIKey: CYZOEHLTHQQWSY-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109a expressed in CHO cells assessed as decrease in forskolin-stimulated cAMP production by HTRF assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 218.26, ALogP 1.94, HBA 2, HBD 2, PSA 65.98, QED 0.76
Compound (SMILES): O=C(O)c1n[nH]c2c1CC1C2C12CCCCC2
InChIKey: ADQXTVQLMDRXSS-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109a expressed in CHO cells assessed as decrease in forskolin-stimulated cAMP production by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 232.28, ALogP 2.33, HBA 2, HBD 2, PSA 65.98, QED 0.78
Compound (SMILES): O=C(O)c1n[nH]c2c1C[C@H]1[C@H](c3ccccc3)[C@@H]21
InChIKey: HJVDLDUXOXOQJX-LSJOCFKGSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109a expressed in CHO cells assessed as decrease in forskolin-stimulated cAMP production by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 240.26, ALogP 2.16, HBA 2, HBD 2, PSA 65.98, QED 0.84
Compound (SMILES): O=C(O)c1n[nH]c2c1C[C@H]1[C@H](Cc3ccccc3)[C@@H]21
InChIKey: OTMHRRBDBDERSZ-JBLDHEPKSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109a expressed in CHO cells assessed as decrease in forskolin-stimulated cAMP production by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 254.29, ALogP 2.24, HBA 2, HBD 2, PSA 65.98, QED 0.88
Compound (SMILES): C[C@@H]1[C@@H]2Cc3c(C(=O)O)n[nH]c3[C@H]12
InChIKey: RTKOUBUTPYWYHC-ALEPSDHESA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109a expressed in CHO cells assessed as decrease in forskolin-stimulated cAMP production by HTRF assay
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 178.19, ALogP 1.01, HBA 2, HBD 2, PSA 65.98, QED 0.67
Compound (SMILES): C[C@H]1[C@@H]2Cc3c(C(=O)O)n[nH]c3[C@H]12
InChIKey: RTKOUBUTPYWYHC-RVJQKOHUSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109a expressed in CHO cells assessed as decrease in forskolin-stimulated cAMP production by HTRF assay
Measurement: EC50 = 573 nM (pChEMBL 6.239999771118164)
Descriptors: MW 178.19, ALogP 1.01, HBA 2, HBD 2, PSA 65.98, QED 0.67
Compound (SMILES): C[C@H]1[C@H]2Cc3c(C(=O)O)n[nH]c3[C@@H]12
InChIKey: RTKOUBUTPYWYHC-RPDRRWSUSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109a expressed in CHO cells assessed as decrease in forskolin-stimulated cAMP production by HTRF assay
Measurement: EC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 178.19, ALogP 1.01, HBA 2, HBD 2, PSA 65.98, QED 0.67
Compound (SMILES): C[C@@H]1[C@H]2Cc3c(C(=O)O)n[nH]c3[C@@H]12
InChIKey: RTKOUBUTPYWYHC-KODRXGBYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109a expressed in CHO cells assessed as decrease in forskolin-stimulated cAMP production by HTRF assay
Measurement: EC50 = 21280 nM (pChEMBL 4.670000076293945)
Descriptors: MW 178.19, ALogP 1.01, HBA 2, HBD 2, PSA 65.98, QED 0.67
Compound (SMILES): O=C(O)c1n[nH]c2c1C[C@H]1C[C@@H]21
InChIKey: CUTZNERBKDMLAP-QWWZWVQMSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109a expressed in CHO cells assessed as decrease in forskolin-stimulated cAMP production by HTRF assay
Measurement: EC50 = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 164.16, ALogP 0.77, HBA 2, HBD 2, PSA 65.98, QED 0.64
Compound (SMILES): CC[C@@H]1[C@@H]2Cc3c(C(=O)O)n[nH]c3[C@H]12
InChIKey: TWKUMVSEPLJJQZ-JCGDXUMPSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109a expressed in CHO cells assessed as decrease in forskolin-stimulated cAMP production by HTRF assay
Measurement: EC50 = 43.4 nM (pChEMBL 7.360000133514404)
Descriptors: MW 192.22, ALogP 1.4, HBA 2, HBD 2, PSA 65.98, QED 0.74
Compound (SMILES): CC[C@H]1[C@@H]2Cc3c(C(=O)O)n[nH]c3[C@H]12
InChIKey: TWKUMVSEPLJJQZ-KZLJYQGOSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109a expressed in CHO cells assessed as decrease in forskolin-stimulated cAMP production by HTRF assay
Measurement: EC50 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 192.22, ALogP 1.4, HBA 2, HBD 2, PSA 65.98, QED 0.74
Compound (SMILES): COc1cccc([C@H]2O[C@H](CC(=O)N3CCC[C@H](C(=O)O)C3)c3cccn3-c3ccc(Cl)cc32)c1OC
InChIKey: MCWABCNYFWEQNG-BQVXCWBNSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat hepatic cells
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 525, ALogP 5.02, HBA 6, HBD 1, PSA 90.23, QED 0.49
Compound (SMILES): COc1cccc([C@H]2O[C@H](CC(=O)N3CCN(CC(=O)O)CC3)c3cccn3-c3ccc(Cl)cc32)c1OC
InChIKey: LTJQSWFCKJYKIT-SHQCIBLASA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat hepatic cells
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 540.02, ALogP 3.93, HBA 7, HBD 1, PSA 93.47, QED 0.49
Compound (SMILES): COc1cccc([C@H]2O[C@H](CC(=O)NCC(=O)O)c3cccn3-c3ccc(Cl)cc32)c1OC
InChIKey: YUHVAVFVDMONCO-NFBKMPQASA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat hepatic cells
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 470.91, ALogP 3.9, HBA 6, HBD 2, PSA 99.02, QED 0.54
Compound (SMILES): COc1cccc([C@H]2O[C@H](CC(=O)NCCC(=O)O)c3cccn3-c3ccc(Cl)cc32)c1OC
InChIKey: XOWWJXOWALKYDP-ZJSXRUAMSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat hepatic cells
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 484.94, ALogP 4.29, HBA 6, HBD 2, PSA 99.02, QED 0.49
Compound (SMILES): COc1cccc([C@H]2O[C@H](CC(=O)Nc3cccc(C(=O)O)c3)c3cccn3-c3ccc(Cl)cc32)c1OC
InChIKey: XAGZYPCMKJBIEU-XNMGPUDCSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat hepatic cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 532.98, ALogP 6.04, HBA 6, HBD 2, PSA 99.02, QED 0.3
Compound (SMILES): COc1cccc([C@H]2O[C@H](CCC(=O)O)c3cccn3-c3ccc(Cl)cc32)c1OC
InChIKey: ODMWNJXYZKHCJN-DENIHFKCSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat hepatic cells
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 427.88, ALogP 5.17, HBA 5, HBD 1, PSA 69.92, QED 0.59
Compound (SMILES): COc1cccc([C@H]2O[C@H](CCC(=O)N3CCC(CC(=O)O)CC3)c3cccn3-c3ccc(Cl)cc32)c1OC
InChIKey: SPPXXESUUOAMKD-VAVYLYDRSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat hepatic cells
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 553.06, ALogP 5.8, HBA 6, HBD 1, PSA 90.23, QED 0.38
Compound (SMILES): COc1cccc([C@H]2O[C@H](CCC(=O)N3CCC[C@H](C(=O)O)C3)c3cccn3-c3ccc(Cl)cc32)c1OC
InChIKey: DWIAZOHRCFODIE-WCTKDPGZSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat hepatic cells
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 539.03, ALogP 5.41, HBA 6, HBD 1, PSA 90.23, QED 0.43
Compound (SMILES): COc1cccc([C@H]2O[C@H](CCC(=O)N3CC(C(=O)O)C3)c3cccn3-c3ccc(Cl)cc32)c1OC
InChIKey: IJKJQBHKXCIZKV-RCZVLFRGSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat hepatic cells
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 510.97, ALogP 4.63, HBA 6, HBD 1, PSA 90.23, QED 0.5
Compound (SMILES): COc1cccc([C@H]2O[C@H](CCC(=O)N3CC(CC(=O)O)C3)c3cccn3-c3ccc(Cl)cc32)c1OC
InChIKey: XQJWTIYBPRONIV-YIXXDRMTSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat hepatic cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 525, ALogP 5.02, HBA 6, HBD 1, PSA 90.23, QED 0.44
Compound (SMILES): COc1cccc([C@H]2O[C@H](CCC(=O)N3CCC(OCC(=O)O)CC3)c3cccn3-c3ccc(Cl)cc32)c1OC
InChIKey: MNTQHUIQXUGTBE-VAVYLYDRSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat hepatic cells
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 569.05, ALogP 5.18, HBA 7, HBD 1, PSA 99.46, QED 0.38
Compound (SMILES): COc1cccc([C@H]2O[C@H](CCC(=O)N3CCC(OCCC(=O)O)CC3)c3cccn3-c3ccc(Cl)cc32)c1OC
InChIKey: XQTGCLUZFZYMDA-PDDLMNHVSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat hepatic cells
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 583.08, ALogP 5.57, HBA 7, HBD 1, PSA 99.46, QED 0.33
Compound (SMILES): COc1cccc([C@H]2O[C@H](CCC(=O)N3CCC(COCC(=O)O)CC3)c3cccn3-c3ccc(Cl)cc32)c1OC
InChIKey: CTXRYLSNLUBMOC-PDDLMNHVSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat hepatic cells
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 583.08, ALogP 5.43, HBA 7, HBD 1, PSA 99.46, QED 0.34
Compound (SMILES): COc1cccc([C@H]2O[C@H](CCC(=O)N3CCOC(C(=O)O)C3)c3cccn3-c3ccc(Cl)cc32)c1OC
InChIKey: NCODWICGCMYWRL-RUNFXNGRSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat hepatic cells
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 541, ALogP 4.4, HBA 7, HBD 1, PSA 99.46, QED 0.47
Compound (SMILES): COc1cccc([C@H]2O[C@H](CCC(=O)N3CCN(CC(=O)O)C(=O)C3)c3cccn3-c3ccc(Cl)cc32)c1OC
InChIKey: HCPKKZYMDLLYSX-QDPGVEIFSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat hepatic cells
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 568.03, ALogP 3.84, HBA 7, HBD 1, PSA 110.54, QED 0.44
Compound (SMILES): COc1cccc([C@H]2O[C@H](CCn3cc(C(=O)O)nn3)c3cccn3-c3ccc(Cl)cc32)c1OC
InChIKey: XGSGCOCEMJCJIW-FYYLOGMGSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat hepatic cells
Measurement: IC50 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 494.94, ALogP 4.69, HBA 8, HBD 1, PSA 100.63, QED 0.4
Compound (SMILES): COc1cccc([C@H]2O[C@H](CCn3cc(CC(=O)O)nn3)c3cccn3-c3ccc(Cl)cc32)c1OC
InChIKey: VTZUUFGBRLSTLO-RCZVLFRGSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat hepatic cells
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 508.96, ALogP 4.62, HBA 8, HBD 1, PSA 100.63, QED 0.37
Compound (SMILES): COc1cccc([C@H]2O[C@H](CCn3nncc3CC(=O)O)c3cccn3-c3ccc(Cl)cc32)c1OC
InChIKey: ZMOPEYXEAWNURN-RCZVLFRGSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat hepatic cells
Measurement: IC50 = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 508.96, ALogP 4.62, HBA 8, HBD 1, PSA 100.63, QED 0.37
Compound (SMILES): COc1cccc([C@H]2O[C@H](CCn3cc(COCC(=O)O)nn3)c3cccn3-c3ccc(Cl)cc32)c1OC
InChIKey: OAEBKPQXBOGTND-ZEQKJWHPSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat hepatic cells
Measurement: IC50 = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 538.99, ALogP 4.59, HBA 9, HBD 1, PSA 109.86, QED 0.31
Compound (SMILES): C[C@]12CC[C@H](NS(N)(=O)=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)CO)CC[C@@H]12
InChIKey: XYEKMZUPNDJTAG-VTBMCCKRSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: Inhibition of human recombinant N-terminal His tagged G6PD expressed in Escherichia coli JM109 (DE3) cells assessed as production of NADPH after 30 mins by Amplite fluorimetric assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 412.6, ALogP 2.37, HBA 4, HBD 3, PSA 109.49, QED 0.66
Compound (SMILES): C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)[C@H](O)C[C@@H]12
InChIKey: QQIVKFZWLZJXJT-DNKQKWOHSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: Inhibition of human recombinant N-terminal His tagged G6PD expressed in Escherichia coli JM109 (DE3) cells assessed as production of NADPH after 30 mins by Amplite fluorimetric assay
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 304.43, ALogP 2.85, HBA 3, HBD 2, PSA 57.53, QED 0.68
Compound (SMILES): COc1ccc(C)c2sc(C(=O)NC3CC3)nc12
InChIKey: ZUAPGVCAWSOYMH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO-K1 cells coexpressing Gqi5 assessed as potentiation of acetylcholine-mediated calcium mobilization incubated for 144 secs prior to acetylcholine addition by Fluo-4-AM staining
Measurement: EC50 = 7762.47 nM (pChEMBL 5.110000133514404)
Descriptors: MW 262.33, ALogP 2.51, HBA 4, HBD 1, PSA 51.22, QED 0.92
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@H]2CN(CC3CC3)CC[C@@H]2C1
InChIKey: MNGWTAUWWMTWIH-IRLCGGMMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse cerebellum
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 342.48, ALogP 3.65, HBA 3, HBD 0, PSA 36.69, QED 0.77
Compound (SMILES): O=C1CC[C@@]2(O)[C@H]3CC4=C(CCCC4)[C@@]2(CCN3CC2CC2)C1
InChIKey: HPLRQVSNTINHPV-VAMGGRTRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse cerebellum
Measurement: Ki = 391 nM (pChEMBL 6.409999847412109)
Descriptors: MW 315.46, ALogP 3.22, HBA 3, HBD 1, PSA 40.54, QED 0.8
Compound (SMILES): CN[C@@H]1CC[C@@]2(O)[C@H]3CC4=C(CCCC4)[C@@]2(CCN3CC2CC2)C1
InChIKey: WJAHDTDQGCSHHB-CWJKEVGVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse cerebellum
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 330.52, ALogP 3.23, HBA 3, HBD 2, PSA 35.5, QED 0.78
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@@]2(O)[C@H]3CC4=C(CCCC4)[C@@]2(CCN3CC2CC2)C1
InChIKey: DOVXBLIHDMNTJS-DODVEZHKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse cerebellum
Measurement: Ki = 83.2 nM (pChEMBL 7.079999923706055)
Descriptors: MW 450.62, ALogP 4.78, HBA 4, HBD 1, PSA 56.92, QED 0.52
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@H]2[C@H]3CC4=C(CCCC4)[C@@]2(CCN3CC2CC2)C1
InChIKey: PVLNUKRKZJPSBR-UZCYFLASSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse cerebellum
Measurement: Ki = 24.6 nM (pChEMBL 7.610000133514404)
Descriptors: MW 434.62, ALogP 5.66, HBA 3, HBD 0, PSA 36.69, QED 0.44
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)cc4[C@@]2(CCN3CC2CC2)C1
InChIKey: QVZLJJFDVYMHLP-JGCVSIOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse cerebellum
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 462.59, ALogP 3.72, HBA 5, HBD 2, PSA 77.15, QED 0.66
Compound (SMILES): c1cncc(N2CCC3(CC4CCN3C4)C2)c1
InChIKey: QTFANGXLYPOILI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]-epibatidine from human nAChR alpha4beta2 expressed in human SH-EP1 cells
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 229.33, ALogP 1.76, HBA 3, HBD 0, PSA 19.37, QED 0.73
Compound (SMILES): c1cncc(N2CCC3(CC4CCN3CC4)C2)c1
InChIKey: RHQJWLPJMQCJOF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]-epibatidine from human nAChR alpha4beta2 expressed in human SH-EP1 cells
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 243.35, ALogP 2.15, HBA 3, HBD 0, PSA 19.37, QED 0.75
Compound (SMILES): c1cncc(N2CCC3(C2)C2CCN3CC2)c1
InChIKey: LIWBYJGLHCGRCM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]-epibatidine from human nAChR alpha4beta2 expressed in human SH-EP1 cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 229.33, ALogP 1.76, HBA 3, HBD 0, PSA 19.37, QED 0.73
Compound (SMILES): COc1ccc(-c2cc3c(C)nc(N)nc3n(C3CCCC3)c2=O)cn1
InChIKey: CKLJHQGTKDVDQX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) after 40 mins by TR-FRET assay
Measurement: IC50 = 30.09 nM (pChEMBL 7.519999980926514)
Descriptors: MW 351.41, ALogP 2.87, HBA 7, HBD 1, PSA 95.92, QED 0.78
Compound (SMILES): Cc1nc(N)nc2c1cc(-c1cn[nH]c1)c(=O)n2C1CCCC1
InChIKey: VMGMCPMGGFUNMP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR
Measurement: Ki = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 310.36, ALogP 2.19, HBA 6, HBD 2, PSA 102.48, QED 0.75
Compound (SMILES): COc1ccc(-c2cc3c(C)nc(N)nc3n(C3CCC3)c2=O)cn1
InChIKey: MQXZSHNTUSGCLH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR
Measurement: Ki = 76.4 nM (pChEMBL 7.119999885559082)
Descriptors: MW 337.38, ALogP 2.48, HBA 7, HBD 1, PSA 95.92, QED 0.79
Compound (SMILES): Cc1nc(N)nc2c1cc(-c1cn[nH]c1)c(=O)n2C1CCC1
InChIKey: XDXSZXPYYXPVRA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR
Measurement: Ki = 51.2 nM (pChEMBL 7.289999961853027)
Descriptors: MW 296.33, ALogP 1.8, HBA 6, HBD 2, PSA 102.48, QED 0.75
Compound (SMILES): COc1ccc(-c2cc3c(C)nc(N)nc3n(C3CC3)c2=O)cn1
InChIKey: ZJHXTZUQHWPNKV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Mus musculus
UniProt: P42337
Assay: Inhibition of mouse PI3Kalpha
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 323.36, ALogP 2.09, HBA 7, HBD 1, PSA 95.92, QED 0.79
Compound (SMILES): Cc1nc(N)nc2c1cc(-c1cn[nH]c1)c(=O)n2C1CC1
InChIKey: VJJRLZSQNXGZAK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 282.31, ALogP 1.41, HBA 6, HBD 2, PSA 102.48, QED 0.74
Compound (SMILES): Cc1nc(N)nc2c1cc(-c1cn[nH]c1)c(=O)n2C(C)C
InChIKey: SBGOBTVWKFJHKH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR
Measurement: Ki = 23.5 nM (pChEMBL 7.630000114440918)
Descriptors: MW 284.32, ALogP 1.65, HBA 6, HBD 2, PSA 102.48, QED 0.74
Compound (SMILES): CCN(CC)n1c(=O)c(-c2cn[nH]c2)cc2c(C)nc(N)nc21
InChIKey: XSTNXAHHGBGWCQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR
Measurement: Ki = 663 nM (pChEMBL 6.179999828338623)
Descriptors: MW 313.37, ALogP 1.05, HBA 7, HBD 2, PSA 105.72, QED 0.75
Compound (SMILES): Cc1nc(N)nc2c1cc(-c1cn[nH]c1)c(=O)n2NCC(C)C
InChIKey: PLQOTJUBZZMTRG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 313.37, ALogP 1.27, HBA 7, HBD 3, PSA 114.51, QED 0.67
Compound (SMILES): Cc1nc(N)nc2c1cc(-c1cn[nH]c1)c(=O)n2N1CCCC1
InChIKey: NJIOLSCEXVZLDD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR
Measurement: Ki = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 311.35, ALogP 0.8, HBA 7, HBD 2, PSA 105.72, QED 0.73
Compound (SMILES): COc1ccc(-c2cc3c(C)nc(N)nc3n(N3CCCC3)c2=O)cn1
InChIKey: NDHXAYXCFBHMED-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Mus musculus
UniProt: P42337
Assay: Inhibition of mouse PI3Kalpha
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 352.4, ALogP 1.48, HBA 8, HBD 1, PSA 99.16, QED 0.76
Compound (SMILES): COc1ncc(-c2cc3c(C)nc(N)nc3n(N3CCCC3)c2=O)cc1F
InChIKey: YJFBSFMYXTWDGD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR
Measurement: Ki = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 370.39, ALogP 1.62, HBA 8, HBD 1, PSA 99.16, QED 0.75
Compound (SMILES): O=C(O)c1sc2ccccc2c1O
InChIKey: VBHYTUXWVBNUBL-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: Inhibition of bovine 5-LOX assessed as inhibition of calcium ionophore A23187-induced leukotriene B4 formation by reversed phase HPLC analysis
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 194.21, ALogP 2.31, HBA 3, HBD 2, PSA 57.53, QED 0.73
Compound (SMILES): COc1cccc2c(O)c(C(=O)O)sc12
InChIKey: RYHNTTHKKGIYEG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Bos taurus
UniProt: O62664
Assay: Inhibition of bovine COX1 assessed as inhibition of calcium ionophore A23187-induced 12-hydroxyheptadecatrienoic acid formation by reverse-phase HPLC analysis
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 224.24, ALogP 2.31, HBA 4, HBD 2, PSA 66.76, QED 0.82
Compound (SMILES): O=C(O)c1sc2cc(Cl)ccc2c1O
InChIKey: HYDDMVANLIFXSD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Bos taurus
UniProt: O62664
Assay: Inhibition of bovine COX1 assessed as inhibition of calcium ionophore A23187-induced 12-hydroxyheptadecatrienoic acid formation by reverse-phase HPLC analysis
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 228.66, ALogP 2.96, HBA 3, HBD 2, PSA 57.53, QED 0.79
Compound (SMILES): O=C(O)c1sc2c(Cl)cccc2c1O
InChIKey: HBPQOGJGBCVXPV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Bos taurus
UniProt: O62664
Assay: Inhibition of bovine COX1 assessed as inhibition of calcium ionophore A23187-induced 12-hydroxyheptadecatrienoic acid formation by reverse-phase HPLC analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 228.66, ALogP 2.96, HBA 3, HBD 2, PSA 57.53, QED 0.79
Compound (SMILES): C/C(=N/NC(=O)c1sc2cc(Cl)ccc2c1O)c1ccccc1
InChIKey: LNCLCVDMTVZVAT-GRSHGNNSSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Bos taurus
UniProt: O62664
Assay: Inhibition of bovine COX1 assessed as inhibition of calcium ionophore A23187-induced 12-hydroxyheptadecatrienoic acid formation by reverse-phase HPLC analysis
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 344.82, ALogP 4.41, HBA 4, HBD 2, PSA 61.69, QED 0.55