lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Fc1ccc(-c2cc3c(Nc4ccncc4)ncnn3c2)cc1
InChIKey: OZGJACSVEBALDT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of human MAP4K4 using LGRDKYKTLRQIRQ-COOH peptide substrate by LC3K assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 305.32, ALogP 3.67, HBA 5, HBD 1, PSA 55.11, QED 0.63
Compound (SMILES): OCc1ccc(-c2cc3c(Nc4ccncc4)ncnn3c2)cc1
InChIKey: DXPZYGVCHDGFDE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of human MAP4K4 using LGRDKYKTLRQIRQ-COOH peptide substrate by LC3K assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 317.35, ALogP 3.03, HBA 6, HBD 2, PSA 75.34, QED 0.6
Compound (SMILES): CN(C)Cc1ccc(-c2cc3c(Nc4ccncc4)ncnn3c2)cc1
InChIKey: VHTCWQLSSKWBRF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of human MAP4K4 using LGRDKYKTLRQIRQ-COOH peptide substrate by LC3K assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 344.42, ALogP 3.6, HBA 6, HBD 1, PSA 58.35, QED 0.6
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc3c(Nc4ccncc4)ncnn3c2)cc1
InChIKey: TVEZMOFHBJTSJU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of human MAP4K4 using LGRDKYKTLRQIRQ-COOH peptide substrate by LC3K assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 365.42, ALogP 2.94, HBA 7, HBD 1, PSA 89.25, QED 0.6
Compound (SMILES): CCS(=O)(=O)c1ccc(-c2cc3c(Nc4ccncc4)ncnn3c2)cc1
InChIKey: CBTNAWWDNNWUHR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of human MAP4K4 using LGRDKYKTLRQIRQ-COOH peptide substrate by LC3K assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 379.45, ALogP 3.33, HBA 7, HBD 1, PSA 89.25, QED 0.57
Compound (SMILES): CNS(=O)(=O)c1ccc(-c2cc3c(Nc4ccncc4)ncnn3c2)cc1
InChIKey: MZZPKOYTSZDYRW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of human MAP4K4 using LGRDKYKTLRQIRQ-COOH peptide substrate by LC3K assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 380.43, ALogP 2.44, HBA 7, HBD 2, PSA 101.28, QED 0.55
Compound (SMILES): CN1CCN(c2ccc(-c3cc4c(Nc5ccncc5)ncnn4c3)cc2)CC1
InChIKey: WSJMHZDHBMBLTR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of human MAP4K4 using LGRDKYKTLRQIRQ-COOH peptide substrate by LC3K assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 385.48, ALogP 3.29, HBA 7, HBD 1, PSA 61.59, QED 0.58
Compound (SMILES): c1cc(Nc2ncnn3cc(-c4ccc(N5CCOCC5)cc4)cc23)ccn1
InChIKey: ZPVHTHDMYBCSQZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of human MAP4K4 using LGRDKYKTLRQIRQ-COOH peptide substrate by LC3K assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 372.43, ALogP 3.37, HBA 7, HBD 1, PSA 67.58, QED 0.59
Compound (SMILES): CN1CCN(c2ccc(-c3cc4c(Nc5ccncc5)ncnn4c3)cn2)CC1
InChIKey: PUKKKTSQFKUDAG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of human MAP4K4 using LGRDKYKTLRQIRQ-COOH peptide substrate by LC3K assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 386.46, ALogP 2.68, HBA 8, HBD 1, PSA 74.48, QED 0.58
Compound (SMILES): CC(C)C[C@H]1CNC(=S)N1C[C@H](Cc1ccccc1)N(C)C[C@@H]1CCCN1C[C@H](Cc1ccc(O)cc1)N(C)C
InChIKey: MMGUEXKWXRKQHV-ORYMTKCHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cortices membrane by liquid scintillation counting analysis
Measurement: Ki = 3320 nM (pChEMBL 5.480000019073486)
Descriptors: MW 565.87, ALogP 4.48, HBA 5, HBD 2, PSA 45.22, QED 0.33
Compound (SMILES): CC(C)C[C@H]1CNC(=O)C(=O)N1C[C@H](Cc1ccccc1)N(C)C[C@@H]1CCCN1C[C@H](Cc1ccc(O)cc1)N(C)C
InChIKey: HSPMUSUKBANKMW-ORYMTKCHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cortices membrane by liquid scintillation counting analysis
Measurement: Ki = 10590 nM (pChEMBL 4.96999979019165)
Descriptors: MW 577.81, ALogP 3.25, HBA 6, HBD 2, PSA 79.36, QED 0.34
Compound (SMILES): CC(C)C[C@@H](CN)NC[C@H](Cc1ccccc1)N(C)C[C@@H]1CCCN1C[C@H](Cc1ccc(O)cc1)N(C)C
InChIKey: QUXILWJXHHBYCZ-ORYMTKCHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cortices membrane by liquid scintillation counting analysis
Measurement: Ki = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 523.81, ALogP 3.84, HBA 6, HBD 3, PSA 68, QED 0.31
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)N(C)C(=O)CCCCNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: GRVRLHNENRROBJ-GSDHBNRESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cortices membrane by liquid scintillation counting analysis
Measurement: Ki = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 553.7, ALogP 1.63, HBA 6, HBD 5, PSA 167.85, QED 0.2
Compound (SMILES): CC(C)C[C@H]1CNC(=S)N1C[C@H](Cc1ccccc1)N(C)CCCCCN1C[C@H](Cc2ccc(O)cc2)NC1=S
InChIKey: AZFRIUCLANITFJ-AWCRTANDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cortices membrane by liquid scintillation counting analysis
Measurement: Ki = 9480 nM (pChEMBL 5.019999980926514)
Descriptors: MW 581.9, ALogP 4.81, HBA 4, HBD 3, PSA 54.01, QED 0.2
Compound (SMILES): CC(C)CC(CN)NCC(Cc1ccccc1)N(C)CCCCCNCC(N)Cc1ccc(O)cc1
InChIKey: RYNVEHUAXKQWMB-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cortices membrane by liquid scintillation counting analysis
Measurement: Ki = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 497.77, ALogP 3.53, HBA 6, HBD 5, PSA 99.57, QED 0.19
Compound (SMILES): O=c1c2c(F)cccc2nc(CSc2ncnc3[nH]cnc23)n1-c1ccccc1Cl
InChIKey: PXULODRRUGHRFJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) assessed as decrease in fluorescence intensity using phosphorylated substrate
Measurement: IC50 = 13070 nM (pChEMBL 4.880000114440918)
Descriptors: MW 438.88, ALogP 4.14, HBA 7, HBD 1, PSA 89.35, QED 0.33
Compound (SMILES): O=c1c2c(Cl)cccc2nc(CSc2ncnc3[nH]cnc23)n1-c1ccccc1Cl
InChIKey: NTOXKILKZRKVHC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) assessed as decrease in fluorescence intensity using phosphorylated substrate
Measurement: IC50 = 5450 nM (pChEMBL 5.260000228881836)
Descriptors: MW 455.33, ALogP 4.65, HBA 7, HBD 1, PSA 89.35, QED 0.31
Compound (SMILES): Cc1cccc2nc(CSc3ncnc4[nH]cnc34)n(-c3ccccc3Cl)c(=O)c12
InChIKey: HTIJYCXXPTXUPT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) assessed as decrease in fluorescence intensity using phosphorylated substrate
Measurement: IC50 = 6170 nM (pChEMBL 5.210000038146973)
Descriptors: MW 434.91, ALogP 4.31, HBA 7, HBD 1, PSA 89.35, QED 0.33
Compound (SMILES): COc1ccccc1-n1c(CSc2ncnc3[nH]cnc23)nc2cccc(C)c2c1=O
InChIKey: HXJQIQIVDJCEME-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) assessed as decrease in fluorescence intensity using phosphorylated substrate
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 430.49, ALogP 3.66, HBA 8, HBD 1, PSA 98.58, QED 0.34
Compound (SMILES): O=c1cc(N2CCOCC2)[nH]c2c(OCc3ccccc3)cccc12
InChIKey: BMEJBQJDKISTMU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) assessed as decrease in fluorescence intensity using phosphorylated substrate
Measurement: IC50 = 10890 nM (pChEMBL 4.960000038146973)
Descriptors: MW 336.39, ALogP 2.94, HBA 4, HBD 1, PSA 54.56, QED 0.8
Compound (SMILES): O=c1cc(N2CCOCC2)[nH]c2c(Cc3ccccc3)cccc12
InChIKey: ZAYHERDVYGEXKU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) assessed as decrease in fluorescence intensity using phosphorylated substrate
Measurement: IC50 = 10890 nM (pChEMBL 4.960000038146973)
Descriptors: MW 320.39, ALogP 2.96, HBA 3, HBD 1, PSA 45.33, QED 0.81
Compound (SMILES): O=c1cc(N2CCOCC2)[nH]c2c(Oc3ccc(F)cc3)cccc12
InChIKey: LLVIJSKMPLJKKS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) assessed as decrease in fluorescence intensity using phosphorylated substrate
Measurement: IC50 = 18150 nM (pChEMBL 4.739999771118164)
Descriptors: MW 340.35, ALogP 3.3, HBA 4, HBD 1, PSA 54.56, QED 0.79
Compound (SMILES): COc1ccccc1CNc1cc(C)cc2c(=O)cc(N3CCOCC3)[nH]c12
InChIKey: GGRSKXCNKJCJDQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) assessed as decrease in fluorescence intensity using phosphorylated substrate
Measurement: IC50 = 10710 nM (pChEMBL 4.96999979019165)
Descriptors: MW 379.46, ALogP 3.29, HBA 5, HBD 2, PSA 66.59, QED 0.71
Compound (SMILES): O=c1cc(N2CCOCC2)[nH]c2c(Oc3ccccc3F)cccc12
InChIKey: ZRZMLZUPGYVUGT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) assessed as decrease in fluorescence intensity using phosphorylated substrate
Measurement: IC50 = 7260 nM (pChEMBL 5.139999866485596)
Descriptors: MW 340.35, ALogP 3.3, HBA 4, HBD 1, PSA 54.56, QED 0.79
Compound (SMILES): CC(C)[C@H](CC(=O)[C@H]1Cc2ccc(O)cc2CN1)CN1CC[C@@](C)(c2cccc(F)c2)[C@@H](C)C1
InChIKey: LGECDTZEHTVSOU-ZDGQEMPXSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG
Measurement: Ki = 6250 nM (pChEMBL 5.199999809265137)
Descriptors: MW 466.64, ALogP 5.08, HBA 4, HBD 2, PSA 52.57, QED 0.6
Compound (SMILES): CC(C)[C@H](CC(=O)[C@H]1Cc2ccc(C(N)=O)cc2CN1)CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1
InChIKey: OCISXCZLKBVLOF-LKJNQYEYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 491.68, ALogP 4.04, HBA 5, HBD 3, PSA 95.66, QED 0.52
Compound (SMILES): CC(C)[C@H](CC(=O)[C@H]1Cc2ccc(C(N)=O)cc2CN1)CN1CC[C@@](C)(c2cccc(C(N)=O)c2)[C@@H](C)C1
InChIKey: RPGQIBCKSXOLPP-LVKJRMJISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 518.7, ALogP 3.43, HBA 5, HBD 3, PSA 118.52, QED 0.47
Compound (SMILES): CC(C)[C@H](CC(=O)[C@H]1Cc2ccc(O)cc2CN1)CN1CC[C@@](C)(c2cccc(C(N)=O)c2)[C@@H](C)C1
InChIKey: WORYSWINWPDBLX-LKJNQYEYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 491.68, ALogP 4.04, HBA 5, HBD 3, PSA 95.66, QED 0.52
Compound (SMILES): C[C@H]1CN(CC[C@H](O)C2CCCCC2)CC[C@@]1(C)c1ccccc1
InChIKey: YOLFDRKFPCNCDT-YUXAGFNASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to human mu opioid receptor expressed in CHO cells
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 329.53, ALogP 4.62, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): c1cc(Nc2ncnn3cc(-c4ccc(N5CCOCC5)nc4)cc23)ccn1
InChIKey: HKLLGQOCDSVIKC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of human MAP4K4 using LGRDKYKTLRQIRQ-COOH peptide substrate by LC3K assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 373.42, ALogP 2.77, HBA 8, HBD 1, PSA 80.47, QED 0.59
Compound (SMILES): c1cc(Nc2ncnn3cc(-c4ccc(-c5cnn(CCN6CCOCC6)c5)cc4)cc23)ccn1
InChIKey: ONXYEFWHYPQKRV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of human MAP4K4 using LGRDKYKTLRQIRQ-COOH peptide substrate by LC3K assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 466.55, ALogP 3.73, HBA 9, HBD 1, PSA 85.4, QED 0.39
Compound (SMILES): OCCn1cc(-c2ccc(-c3cc4c(Nc5ccncc5)ncnn4c3)cc2)cn1
InChIKey: LMJXDDVDHRSRGV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of human MAP4K4 using LGRDKYKTLRQIRQ-COOH peptide substrate by LC3K assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 397.44, ALogP 3.39, HBA 8, HBD 2, PSA 93.16, QED 0.46
Compound (SMILES): CC(C)(O)Cn1cc(-c2ccc(-c3cc4c(Nc5ccncc5)ncnn4c3)cc2)cn1
InChIKey: YPMSVELAVIFOGK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of human MAP4K4 using LGRDKYKTLRQIRQ-COOH peptide substrate by LC3K assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 425.5, ALogP 4.17, HBA 8, HBD 2, PSA 93.16, QED 0.42
Compound (SMILES): CNC(=O)Cn1cc(-c2ccc(-c3cc4c(Nc5ccncc5)ncnn4c3)cc2)cn1
InChIKey: DAQRZFXRBQXDIS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of human MAP4K4 using LGRDKYKTLRQIRQ-COOH peptide substrate by LC3K assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 424.47, ALogP 3.14, HBA 8, HBD 2, PSA 102.03, QED 0.43
Compound (SMILES): CNC(=O)C(C)(C)n1cc(-c2ccc(-c3cc4c(Nc5ccncc5)ncnn4c3)cc2)cn1
InChIKey: FTVNFVKRLWLRPS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of human MAP4K4 using LGRDKYKTLRQIRQ-COOH peptide substrate by LC3K assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 452.52, ALogP 3.88, HBA 8, HBD 2, PSA 102.03, QED 0.41
Compound (SMILES): Cc1ccc2nc(Sc3nnc(N)s3)n(-c3ccccc3)c(=O)c2c1
InChIKey: TXWJUPXLQLQZDN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 367.46, ALogP 3.28, HBA 8, HBD 1, PSA 86.69, QED 0.56
Compound (SMILES): Cc1ccc(-n2c(Sc3nnc(N)s3)nc3ccc(C)cc3c2=O)cc1
InChIKey: CFBOEIKGVRGHMB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 381.49, ALogP 3.59, HBA 8, HBD 1, PSA 86.69, QED 0.55
Compound (SMILES): COc1ccc(-n2c(Sc3nnc(N)s3)nc3ccc(C)cc3c2=O)cc1
InChIKey: ZTXIJUMMXKVYAT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 397.49, ALogP 3.29, HBA 9, HBD 1, PSA 95.92, QED 0.53
Compound (SMILES): Cc1ccc2nc(Sc3nnc(N)s3)n(-c3ccc(Cl)cc3)c(=O)c2c1
InChIKey: NGKKZQINYKPWRC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 401.9, ALogP 3.93, HBA 8, HBD 1, PSA 86.69, QED 0.52
Compound (SMILES): Cc1ccc2nc(Sc3nnc(N)s3)n(-c3ccc(Oc4ccccc4)cc3)c(=O)c2c1
InChIKey: QPXPUQAKFYSSBW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 459.56, ALogP 5.07, HBA 9, HBD 1, PSA 95.92, QED 0.37
Compound (SMILES): Nc1nnc(Sc2nc3ccc(Cl)cc3c(=O)n2-c2ccccc2)s1
InChIKey: KFCSBHJUCVESHM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 387.88, ALogP 3.62, HBA 8, HBD 1, PSA 86.69, QED 0.54
Compound (SMILES): Cc1ccc(-n2c(Sc3nnc(N)s3)nc3ccc(Cl)cc3c2=O)cc1
InChIKey: XNLIFNNXYGBWHB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 401.9, ALogP 3.93, HBA 8, HBD 1, PSA 86.69, QED 0.52
Compound (SMILES): COc1ccc(-n2c(Sc3nnc(N)s3)nc3ccc(Cl)cc3c2=O)cc1
InChIKey: LDXUUTKZLVHWIT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 417.9, ALogP 3.63, HBA 9, HBD 1, PSA 95.92, QED 0.51
Compound (SMILES): Nc1nnc(Sc2nc3ccc(Cl)cc3c(=O)n2-c2ccc(Cl)cc2)s1
InChIKey: CWMFAWUDJVMDPJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 422.32, ALogP 4.28, HBA 8, HBD 1, PSA 86.69, QED 0.5
Compound (SMILES): Nc1nnc(Sc2nc3ccc(Cl)cc3c(=O)n2-c2ccc(Oc3ccccc3)cc2)s1
InChIKey: BXSMLTAVUYMCMQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 479.97, ALogP 5.42, HBA 9, HBD 1, PSA 95.92, QED 0.34
Compound (SMILES): COc1cc2nc(Sc3nnc(N)s3)n(-c3ccccc3)c(=O)c2cc1OC
InChIKey: CSPJIOQBZBNMEQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 413.48, ALogP 2.99, HBA 10, HBD 1, PSA 105.15, QED 0.5
Compound (SMILES): COc1cc2nc(Sc3nnc(N)s3)n(-c3ccc(C)cc3)c(=O)c2cc1OC
InChIKey: QXUSDRJEYFFVDU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 427.51, ALogP 3.3, HBA 10, HBD 1, PSA 105.15, QED 0.48
Compound (SMILES): COc1ccc(-n2c(Sc3nnc(N)s3)nc3cc(OC)c(OC)cc3c2=O)cc1
InChIKey: WTZWBUDBOCTOSV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 443.51, ALogP 3, HBA 11, HBD 1, PSA 114.38, QED 0.45
Compound (SMILES): COc1cc2nc(Sc3nnc(N)s3)n(-c3ccc(Cl)cc3)c(=O)c2cc1OC
InChIKey: XEEYXXCQSIHKTH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 447.93, ALogP 3.64, HBA 10, HBD 1, PSA 105.15, QED 0.46
Compound (SMILES): COc1cc2nc(Sc3nnc(N)s3)n(-c3ccc(Oc4ccccc4)cc3)c(=O)c2cc1OC
InChIKey: KJNXFXYTAFLACY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 505.58, ALogP 4.78, HBA 11, HBD 1, PSA 114.38, QED 0.31
Compound (SMILES): Cc1ccc2nc(Sc3sc(N)nc3C)n(-c3ccccc3)c(=O)c2c1
InChIKey: UJJYBEMFWVBOFK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 380.5, ALogP 4.19, HBA 7, HBD 1, PSA 73.8, QED 0.54
Compound (SMILES): Cc1ccc(-n2c(Sc3sc(N)nc3C)nc3ccc(C)cc3c2=O)cc1
InChIKey: GCECWJCEONXFDB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 394.53, ALogP 4.5, HBA 7, HBD 1, PSA 73.8, QED 0.52
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)c(C(=O)C(F)(F)F)cn3CC(=O)N[C@@H](CC(C)C)C(=O)O)cc1
InChIKey: SOOLLEBJNGCDOZ-FQEVSTJZSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63384
Assay: Displacement of [125I]neurotensin from rat NTS2 receptor expressed in CHO-K1 cells by competitive binding assay
Measurement: Ki = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 553.56, ALogP 4.11, HBA 6, HBD 3, PSA 134.57, QED 0.32
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc3c(ccn3CC(=O)N[C@@H](CC(C)C)C(=O)O)c2)cc1
InChIKey: XXWMOYGHYXDSBO-FQEVSTJZSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63384
Assay: Displacement of [125I]neurotensin from rat NTS2 receptor expressed in CHO-K1 cells by competitive binding assay
Measurement: Ki = 1504 nM (pChEMBL 5.820000171661377)
Descriptors: MW 457.55, ALogP 3.37, HBA 5, HBD 3, PSA 117.5, QED 0.46
Compound (SMILES): COc1ccc(-n2c(Sc3sc(N)nc3C)nc3ccc(C)cc3c2=O)cc1
InChIKey: OJDCZZZHHXWTOI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 410.52, ALogP 4.2, HBA 8, HBD 1, PSA 83.03, QED 0.51
Compound (SMILES): Cc1ccc2nc(Sc3sc(N)nc3C)n(-c3ccc(Cl)cc3)c(=O)c2c1
InChIKey: PHYUFIRNNLULLS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 414.94, ALogP 4.85, HBA 7, HBD 1, PSA 73.8, QED 0.49
Compound (SMILES): Cc1ccc2nc(Sc3sc(N)nc3C)n(-c3ccc(Oc4ccccc4)cc3)c(=O)c2c1
InChIKey: RKQAYIRWHIQPPR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 472.6, ALogP 5.98, HBA 8, HBD 1, PSA 83.03, QED 0.32
Compound (SMILES): Cc1nc(N)sc1Sc1nc2ccc(Cl)cc2c(=O)n1-c1ccccc1
InChIKey: BYDAZLAGVKKWJF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 400.92, ALogP 4.54, HBA 7, HBD 1, PSA 73.8, QED 0.51
Compound (SMILES): Cc1ccc(-n2c(Sc3sc(N)nc3C)nc3ccc(Cl)cc3c2=O)cc1
InChIKey: QBXZIUVNLIZGNJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 414.94, ALogP 4.85, HBA 7, HBD 1, PSA 73.8, QED 0.49
Compound (SMILES): COc1ccc(-n2c(Sc3sc(N)nc3C)nc3ccc(Cl)cc3c2=O)cc1
InChIKey: LEEAISSELIEVRE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 430.94, ALogP 4.55, HBA 8, HBD 1, PSA 83.03, QED 0.48
Compound (SMILES): Cc1nc(N)sc1Sc1nc2ccc(Cl)cc2c(=O)n1-c1ccc(Cl)cc1
InChIKey: ZRSILMOOWKZCHG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 435.36, ALogP 5.19, HBA 7, HBD 1, PSA 73.8, QED 0.45
Compound (SMILES): Cc1nc(N)sc1Sc1nc2ccc(Cl)cc2c(=O)n1-c1ccc(Oc2ccccc2)cc1
InChIKey: DXUOHLQTWQYEEG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 493.01, ALogP 6.33, HBA 8, HBD 1, PSA 83.03, QED 0.29
Compound (SMILES): COc1cc2nc(Sc3sc(N)nc3C)n(-c3ccccc3)c(=O)c2cc1OC
InChIKey: ODGKGZHCIBSUHF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 426.52, ALogP 3.9, HBA 9, HBD 1, PSA 92.26, QED 0.48
Compound (SMILES): COc1cc2nc(Sc3sc(N)nc3C)n(-c3ccc(C)cc3)c(=O)c2cc1OC
InChIKey: SNEPVMAAVXGRIE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 440.55, ALogP 4.21, HBA 9, HBD 1, PSA 92.26, QED 0.46
Compound (SMILES): COc1ccc(-n2c(Sc3sc(N)nc3C)nc3cc(OC)c(OC)cc3c2=O)cc1
InChIKey: MZXAAKNEBDQZJH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 456.55, ALogP 3.91, HBA 10, HBD 1, PSA 101.49, QED 0.44
Compound (SMILES): COc1cc2nc(Sc3sc(N)nc3C)n(-c3ccc(Cl)cc3)c(=O)c2cc1OC
InChIKey: BCFCHUXXYVFVLM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 460.97, ALogP 4.55, HBA 9, HBD 1, PSA 92.26, QED 0.44
Compound (SMILES): COc1cc2nc(Sc3sc(N)nc3C)n(-c3ccc(Oc4ccccc4)cc3)c(=O)c2cc1OC
InChIKey: UKECACVWKSWQLE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 518.62, ALogP 5.69, HBA 10, HBD 1, PSA 101.49, QED 0.27
Compound (SMILES): Cc1ccc2nc(Sc3nnc(N)s3)n(Cc3ccccc3)c(=O)c2c1
InChIKey: GKIRLRLCYNCTFX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 381.49, ALogP 3.34, HBA 8, HBD 1, PSA 86.69, QED 0.55
Compound (SMILES): Nc1nnc(Sc2nc3ccc(Cl)cc3c(=O)n2Cc2ccccc2)s1
InChIKey: MLQBGJVYQIMBOL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 401.9, ALogP 3.68, HBA 8, HBD 1, PSA 86.69, QED 0.52
Compound (SMILES): COc1cc2nc(Sc3nnc(N)s3)n(Cc3ccccc3)c(=O)c2cc1OC
InChIKey: SURKQCOLMPUEQQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 427.51, ALogP 3.05, HBA 10, HBD 1, PSA 105.15, QED 0.47
Compound (SMILES): Cc1ccc2nc(Sc3sc(N)nc3C)n(Cc3ccccc3)c(=O)c2c1
InChIKey: CMKYKCYUWYTFIQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 394.53, ALogP 4.25, HBA 7, HBD 1, PSA 73.8, QED 0.52
Compound (SMILES): Cc1nc(N)sc1Sc1nc2ccc(Cl)cc2c(=O)n1Cc1ccccc1
InChIKey: YSYOXZUGXUFMKJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 414.94, ALogP 4.6, HBA 7, HBD 1, PSA 73.8, QED 0.49
Compound (SMILES): COc1cc2nc(Sc3sc(N)nc3C)n(Cc3ccccc3)c(=O)c2cc1OC
InChIKey: CONLHFXGAHPKOT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 440.55, ALogP 3.96, HBA 9, HBD 1, PSA 92.26, QED 0.45
Compound (SMILES): CCOc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O
InChIKey: DJPXWRPQEOTGRW-UHFFFAOYSA-N
Target: DNA polymerase eta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y253
Assay: Inhibition of C-terminal 6xHis-tagged human DNA polymerase eta (1 to 511 residues) expressed in Escherichia coli BL21 DE3 using 5'-IRD700-GCAGGTCGACTCCAAAG-3' primer/ 5'-TCGGTACCGGGTTAGCCTTTGGAGTCGACCTGC-3' template as DNA substrate incubated for 60 mins in presence of Mg2+ by bromophenol blue staining based assay
Measurement: IC50 = 33500 nM (pChEMBL 4.46999979019165)
Descriptors: MW 330.29, ALogP 2.68, HBA 7, HBD 4, PSA 120.36, QED 0.54
Compound (SMILES): CCCCOc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O
InChIKey: WIIYQYWAPDCDNA-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 RdRp using ATP substrate preincubated with compound for 30 mins followed by substrate addition and measured after 30 mins by Alphascreen microplate reader analysis
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 358.35, ALogP 3.46, HBA 7, HBD 4, PSA 120.36, QED 0.41
Compound (SMILES): CCOC(=O)c1c(C)nn(-c2ccc(C(=O)NCc3ccccc3OC)cc2)c1C
InChIKey: YULUYVQUYDRWPL-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]2MeS-ADP from P2Y12 receptor (unknown origin) transfected in CHO cells after 30 mins by scintillation counting analysis
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 407.47, ALogP 3.6, HBA 6, HBD 1, PSA 82.45, QED 0.61
Compound (SMILES): CCOC(=O)c1c(C)nn(-c2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2)c1C
InChIKey: HKTJXWLLOBZKJA-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]2MeS-ADP from P2Y12 receptor (unknown origin) transfected in CHO cells after 30 mins by scintillation counting analysis
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 412.88, ALogP 4.96, HBA 5, HBD 2, PSA 85.25, QED 0.58
Compound (SMILES): CCOC(=O)c1c(C)nn(-c2ccc(NC(=O)Nc3ccccc3OCCCC(=O)O)cc2)c1C
InChIKey: LFEWYQFVCZSKMH-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]2MeS-ADP from P2Y12 receptor (unknown origin) transfected in CHO cells after 30 mins by scintillation counting analysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 480.52, ALogP 4.55, HBA 7, HBD 3, PSA 131.78, QED 0.29
Compound (SMILES): CCCC(=O)c1cnn(-c2ccc(NC(=O)Nc3cc(C)ccc3OCCCC(=O)O)cc2)c1C
InChIKey: UGZSBJYXIDPTIF-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]2MeS-ADP from P2Y12 receptor (unknown origin) transfected in CHO cells after 30 mins by scintillation counting analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 478.55, ALogP 5.36, HBA 6, HBD 3, PSA 122.55, QED 0.25
Compound (SMILES): CCCC(=O)c1cnn(-c2ccc(NC(=O)n3cc(CCCC(=O)O)c4ccc(C)cc43)cc2)c1C
InChIKey: CNEUIUYUJUBTAI-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]2MeS-ADP from P2Y12 receptor (unknown origin) transfected in CHO cells after 30 mins by scintillation counting analysis
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 486.57, ALogP 5.91, HBA 6, HBD 2, PSA 106.22, QED 0.29
Compound (SMILES): CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CCCC(=O)O)c4ccc(C)cc34)cc2)c1C
InChIKey: KZZHOROURDEUBF-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]2MeS-ADP from P2Y12 receptor (unknown origin) transfected in CHO cells after 30 mins by scintillation counting analysis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 486.57, ALogP 5.54, HBA 6, HBD 2, PSA 106.22, QED 0.29
Compound (SMILES): CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CCC(=O)O)c4ccc(C)cc34)cc2)c1C
InChIKey: SBQIGUYVKNQWRB-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]2MeS-ADP from P2Y12 receptor (unknown origin) transfected in CHO cells after 30 mins by scintillation counting analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 472.55, ALogP 5.15, HBA 6, HBD 2, PSA 106.22, QED 0.33
Compound (SMILES): CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)O)c4ccc(C)cc34)cc2)c1C
InChIKey: IJVVLGMZFKWYHB-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]2MeS-ADP from P2Y12 receptor (unknown origin) transfected in CHO cells after 30 mins by scintillation counting analysis
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 458.52, ALogP 4.76, HBA 6, HBD 2, PSA 106.22, QED 0.37
Compound (SMILES): CCCC(=O)c1cnn(-c2ccc(N(C)C(=O)c3cn(CC(=O)O)c4ccc(C)cc34)cc2)c1C
InChIKey: FVCKAMNKMREJPW-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]2MeS-ADP from P2Y12 receptor (unknown origin) transfected in CHO cells after 30 mins by scintillation counting analysis
Measurement: IC50 = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 472.55, ALogP 4.79, HBA 6, HBD 1, PSA 97.43, QED 0.37
Compound (SMILES): Cc1cc2c(NC(=O)N[C@@H]3CC(CF)(CF)Oc4c(F)cccc43)cccc2cn1
InChIKey: QTDRSEIGXUBECZ-LJQANCHMSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against human TRPV1 expressed in HEK293 cells assessed as capsaicin-induced calcium flux by FLIPR assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 415.42, ALogP 5.01, HBA 3, HBD 2, PSA 63.25, QED 0.63
Compound (SMILES): Cc1cc2c(NC(=O)N[C@@H]3CC(CF)(CF)Oc4cc(Cl)ccc43)c(C)ccc2cn1
InChIKey: VSNUIGFDWACQRA-LJQANCHMSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against human TRPV1 expressed in HEK293 cells assessed as capsaicin-induced calcium flux by FLIPR assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 445.9, ALogP 5.83, HBA 3, HBD 2, PSA 63.25, QED 0.53
Compound (SMILES): Cc1cc2c(NC(=O)N[C@@H]3CC(CF)(CF)Oc4cc(Cl)ccc43)ccc(C)c2cn1
InChIKey: RDQKHXNUHGKTOF-HXUWFJFHSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against human TRPV1 expressed in HEK293 cells assessed as capsaicin-induced calcium flux by FLIPR assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 445.9, ALogP 5.83, HBA 3, HBD 2, PSA 63.25, QED 0.53
Compound (SMILES): Cc1cc2c(NC(=O)N[C@@H]3CC(CF)(CF)Oc4cc(Cl)ccc43)cc(F)cc2cn1
InChIKey: VKHQXDJUMQQIOE-LJQANCHMSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against human TRPV1 expressed in HEK293 cells assessed as capsaicin-induced calcium flux by FLIPR assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 449.86, ALogP 5.66, HBA 3, HBD 2, PSA 63.25, QED 0.54
Compound (SMILES): Cc1cc2c(NC(=O)N[C@@H]3CC(CF)(CF)Oc4cc(Cl)ccc43)c(Cl)ccc2cn1
InChIKey: DVVJSPYABACMNP-GOSISDBHSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against human TRPV1 expressed in HEK293 cells assessed as capsaicin-induced calcium flux by FLIPR assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 466.32, ALogP 6.17, HBA 3, HBD 2, PSA 63.25, QED 0.48
Compound (SMILES): Cc1cc2c(NC(=O)N[C@@H]3CC(CF)(CF)Oc4cc(Cl)ccc43)c(F)ccc2cn1
InChIKey: HHCTVDPCVPYKCO-GOSISDBHSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against human TRPV1 expressed in HEK293 cells assessed as capsaicin-induced calcium flux by FLIPR assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 449.86, ALogP 5.66, HBA 3, HBD 2, PSA 63.25, QED 0.54
Compound (SMILES): Cc1cc2c(NC(=O)N[C@@H]3CC(CF)(CF)Oc4cc(Cl)ccc43)cc(C(F)(F)F)cc2cn1
InChIKey: TYXKMSIFKMJFJH-LJQANCHMSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against human TRPV1 expressed in HEK293 cells assessed as capsaicin-induced calcium flux by FLIPR assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 499.87, ALogP 6.54, HBA 3, HBD 2, PSA 63.25, QED 0.4
Compound (SMILES): CCCCCn1c(N)nc2ccccc21
InChIKey: ZKATYZMBJKQQKB-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 stably expressed in HEK293 cells co-expressing secreted alkaline phosphatase assessed as NF-kappaB induction by liquid handler-assisted reporter gene assay
Measurement: EC50 = 3230 nM (pChEMBL 5.489999771118164)
Descriptors: MW 203.29, ALogP 2.81, HBA 3, HBD 1, PSA 43.84, QED 0.78
Compound (SMILES): CCCCCn1c(NC(C)=O)nc2ccccc21
InChIKey: YGRZQFQJNVKVOL-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at human NOD1 stably expressed in HEK293 cells co-expressing secreted alkaline phosphatase assessed as NF-kappaB induction by liquid handler-assisted reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 245.33, ALogP 3.18, HBA 3, HBD 1, PSA 46.92, QED 0.82
Compound (SMILES): CCCCCn1c(N)nc2cc3ccccc3cc21
InChIKey: IHVVWQLEGPSUAP-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at human NOD1 stably expressed in HEK293 cells co-expressing secreted alkaline phosphatase assessed as NF-kappaB induction by liquid handler-assisted reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 253.35, ALogP 3.96, HBA 3, HBD 1, PSA 43.84, QED 0.72
Compound (SMILES): CCCCCn1c(N)nc2ccc3ccccc3c21
InChIKey: CPXVZCPNSGHWKE-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at human NOD1 stably expressed in HEK293 cells co-expressing secreted alkaline phosphatase assessed as NF-kappaB induction by liquid handler-assisted reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 253.35, ALogP 3.96, HBA 3, HBD 1, PSA 43.84, QED 0.72
Compound (SMILES): CCCCCn1c(N)nc2c3ccccc3ccc21
InChIKey: QCTFAPBPHMREKD-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 stably expressed in HEK293 cells co-expressing secreted alkaline phosphatase assessed as NF-kappaB induction by liquid handler-assisted reporter gene assay
Measurement: EC50 = 3160 nM (pChEMBL 5.5)
Descriptors: MW 253.35, ALogP 3.96, HBA 3, HBD 1, PSA 43.84, QED 0.72
Compound (SMILES): CCCCCn1c(N)nc2c(C)cccc21
InChIKey: BWGFTWWXYOBSIL-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 stably expressed in HEK293 cells co-expressing secreted alkaline phosphatase assessed as NF-kappaB induction by liquid handler-assisted reporter gene assay
Measurement: EC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 217.32, ALogP 3.12, HBA 3, HBD 1, PSA 43.84, QED 0.8
Compound (SMILES): CCCCCn1c(N)nc2cc(C)ccc21
InChIKey: VXMUSEXRAMMOOD-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 stably expressed in HEK293 cells co-expressing secreted alkaline phosphatase assessed as NF-kappaB induction by liquid handler-assisted reporter gene assay
Measurement: EC50 = 4570 nM (pChEMBL 5.340000152587891)
Descriptors: MW 217.32, ALogP 3.12, HBA 3, HBD 1, PSA 43.84, QED 0.8
Compound (SMILES): CCCCCn1c(N)nc2ccc(C)cc21
InChIKey: SOMZWTUCRAPFKD-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 stably expressed in HEK293 cells co-expressing secreted alkaline phosphatase assessed as NF-kappaB induction by liquid handler-assisted reporter gene assay
Measurement: EC50 = 7210 nM (pChEMBL 5.139999866485596)
Descriptors: MW 217.32, ALogP 3.12, HBA 3, HBD 1, PSA 43.84, QED 0.8
Compound (SMILES): CCCCCn1c(N)nc2cccc(C)c21
InChIKey: YUSWNPUADYJKRK-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 stably expressed in HEK293 cells co-expressing secreted alkaline phosphatase assessed as NF-kappaB induction by liquid handler-assisted reporter gene assay
Measurement: EC50 = 6610 nM (pChEMBL 5.179999828338623)
Descriptors: MW 217.32, ALogP 3.12, HBA 3, HBD 1, PSA 43.84, QED 0.8
Compound (SMILES): CCCCCn1c(N)nc2c(OC)cccc21
InChIKey: GURCNSWKBJSPQS-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 stably expressed in HEK293 cells co-expressing secreted alkaline phosphatase assessed as NF-kappaB induction by liquid handler-assisted reporter gene assay
Measurement: EC50 = 3740 nM (pChEMBL 5.429999828338623)
Descriptors: MW 233.31, ALogP 2.82, HBA 4, HBD 1, PSA 53.07, QED 0.81
Compound (SMILES): CCCCCn1c(N)nc2c(CC)cccc21
InChIKey: NGCIYBMHFRAESR-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 stably expressed in HEK293 cells co-expressing secreted alkaline phosphatase assessed as NF-kappaB induction by liquid handler-assisted reporter gene assay
Measurement: EC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 231.34, ALogP 3.37, HBA 3, HBD 1, PSA 43.84, QED 0.8
Compound (SMILES): CCCCCn1c(N)nc2c(N(C)C)cccc21
InChIKey: BWRFPSGVCYYOFA-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 stably expressed in HEK293 cells co-expressing secreted alkaline phosphatase assessed as NF-kappaB induction by liquid handler-assisted reporter gene assay
Measurement: EC50 = 7120 nM (pChEMBL 5.150000095367432)
Descriptors: MW 246.36, ALogP 2.87, HBA 4, HBD 1, PSA 47.08, QED 0.83
Compound (SMILES): CCCCCn1c(N)nc2c(-c3ccccc3)cccc21
InChIKey: OVXBJLOXTVMVGG-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at human NOD1 stably expressed in HEK293 cells co-expressing secreted alkaline phosphatase assessed as NF-kappaB induction by liquid handler-assisted reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 279.39, ALogP 4.48, HBA 3, HBD 1, PSA 43.84, QED 0.7
Compound (SMILES): CCCCCn1c(N)nc2c(Cc3ccccc3)cccc21
InChIKey: JTMOZOHDJWBSNT-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at human NOD1 stably expressed in HEK293 cells co-expressing secreted alkaline phosphatase assessed as NF-kappaB induction by liquid handler-assisted reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 293.41, ALogP 4.4, HBA 3, HBD 1, PSA 43.84, QED 0.68
Compound (SMILES): CCCCCn1c(N)nc2c(OCc3ccccc3)cccc21
InChIKey: MJLIWIVJPCTNLU-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at human NOD1 stably expressed in HEK293 cells co-expressing secreted alkaline phosphatase assessed as NF-kappaB induction by liquid handler-assisted reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.41, ALogP 4.39, HBA 4, HBD 1, PSA 53.07, QED 0.66
Compound (SMILES): CCCCCn1c(N)nc2c(O)cccc21
InChIKey: GTGLJAUATCVCSW-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 stably expressed in HEK293 cells co-expressing secreted alkaline phosphatase assessed as NF-kappaB induction by liquid handler-assisted reporter gene assay
Measurement: EC50 = 5010 nM (pChEMBL 5.300000190734863)
Descriptors: MW 219.29, ALogP 2.51, HBA 4, HBD 2, PSA 64.07, QED 0.78
Compound (SMILES): CCCCCn1c(N)nc2c(N)cccc21
InChIKey: RSUQBVCZDZWGIK-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 stably expressed in HEK293 cells co-expressing secreted alkaline phosphatase assessed as NF-kappaB induction by liquid handler-assisted reporter gene assay
Measurement: EC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 218.3, ALogP 2.39, HBA 4, HBD 2, PSA 69.86, QED 0.61
Compound (SMILES): O=C(O)CCc1ccc2c(c1)c(Cc1ccccc1)cn2-c1ccccc1
InChIKey: ZGZNSFCEHWHAPP-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cPLA2alpha isolated from human U937 cell cytoplasm assessed as suppression of [14C]arachidonic acid release from L-alpha-1-palmitoyl-2-[14C]arachidonyl-phosphatidylcholine liposomes substrate by scintillation counting
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 355.44, ALogP 5.24, HBA 2, HBD 1, PSA 42.23, QED 0.51
Compound (SMILES): O=C(O)CCc1ccc2c(c1)c(CCc1ccccc1)cn2-c1ccccc1
InChIKey: AUAJBMKTFZWPHW-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cPLA2alpha isolated from human U937 cell cytoplasm assessed as suppression of [14C]arachidonic acid release from L-alpha-1-palmitoyl-2-[14C]arachidonyl-phosphatidylcholine liposomes substrate by scintillation counting
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 369.46, ALogP 5.43, HBA 2, HBD 1, PSA 42.23, QED 0.47
Compound (SMILES): Cc1c(CCc2ccccc2)c2cc(CCC(=O)O)ccc2n1-c1ccccc1
InChIKey: JIWXCLUBBBKRLB-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cPLA2alpha isolated from human U937 cell cytoplasm assessed as suppression of [14C]arachidonic acid release from L-alpha-1-palmitoyl-2-[14C]arachidonyl-phosphatidylcholine liposomes substrate by scintillation counting
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 383.49, ALogP 5.74, HBA 2, HBD 1, PSA 42.23, QED 0.44
Compound (SMILES): NC(CO)(CO)CO.O=C(O)CCc1ccc2c(c1)c(CCc1ccc(F)cc1)cn2-c1ccccc1
InChIKey: IBHBTPGTMCDGTM-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cPLA2alpha isolated from human U937 cell cytoplasm assessed as suppression of [14C]arachidonic acid release from L-alpha-1-palmitoyl-2-[14C]arachidonyl-phosphatidylcholine liposomes substrate by scintillation counting
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 387.45, ALogP 5.57, HBA 2, HBD 1, PSA 42.23, QED 0.45
Compound (SMILES): NC(CO)(CO)CO.O=C(O)CCc1ccc2c(c1)c(CCc1ccc(Cl)cc1)cn2-c1ccccc1
InChIKey: XUIQTXIBQGLTMQ-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cPLA2alpha isolated from human U937 cell cytoplasm assessed as suppression of [14C]arachidonic acid release from L-alpha-1-palmitoyl-2-[14C]arachidonyl-phosphatidylcholine liposomes substrate by scintillation counting
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 403.91, ALogP 6.09, HBA 2, HBD 1, PSA 42.23, QED 0.41