lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)NC1CCCN(C(=S)[S-])C1.[K+]
InChIKey: LRLLWHZQLAULLJ-UHFFFAOYSA-M
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 expressed in Escherichia coli pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 218.35, ALogP 0.8, HBA 2, HBD 2, PSA 32.34, QED 0.5
Compound (SMILES): CC(C)(C)C(=O)NC1CCCN(C(=S)[S-])C1.[K+]
InChIKey: YWXHXEGCHGIHLZ-UHFFFAOYSA-M
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 expressed in Escherichia coli pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 260.43, ALogP 1.83, HBA 2, HBD 2, PSA 32.34, QED 0.56
Compound (SMILES): CC1COCCN1C(=S)[S-].[Na+]
InChIKey: CLOHOXXHXFDPRQ-UHFFFAOYSA-M
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 expressed in Escherichia coli pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 91.3 nM (pChEMBL 7.039999961853027)
Descriptors: MW 177.29, ALogP 0.92, HBA 2, HBD 1, PSA 12.47, QED 0.44
Compound (SMILES): O=C([O-])C1COCCN1C(=S)[S-].[Na+].[Na+]
InChIKey: FHIVLSFLTRJWOZ-UHFFFAOYSA-L
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 expressed in Escherichia coli pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 207.28, ALogP -0.01, HBA 3, HBD 2, PSA 49.77, QED 0.47
Compound (SMILES): O=C(CN1CCN(C(=S)[S-])CC1)NC1CCCCC1.[Na+]
InChIKey: USRTYIIXXDBYTK-UHFFFAOYSA-M
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 expressed in Escherichia coli pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 301.48, ALogP 1.27, HBA 3, HBD 2, PSA 35.58, QED 0.61
Compound (SMILES): S=C([S-])NCCc1ccccc1.[Na+]
InChIKey: VQQRMGWZLHVFLZ-UHFFFAOYSA-M
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 expressed in Escherichia coli pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 197.33, ALogP 2.03, HBA 1, HBD 2, PSA 12.03, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=S)[S-])cc1.[Na+]
InChIKey: VJRVSSWQHUKPIT-UHFFFAOYSA-M
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 expressed in Escherichia coli pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 276.41, ALogP 0.68, HBA 3, HBD 3, PSA 72.19, QED 0.56
Compound (SMILES): O=C1COc2ccc(CNC34CCC(CC5Cn6c(=O)ccc7ncc(F)c5c76)(CC3)OC4)nc2N1
InChIKey: OINHUVBCKUJZAG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by Patch express assay
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 491.52, ALogP 2.62, HBA 8, HBD 2, PSA 107.37, QED 0.57
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)O)c(C(C)C)c1
InChIKey: YHGKEORTCHVBQH-UHFFFAOYSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Inhibition of FABP4 (unknown origin) relative to linoleic acid
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 284.42, ALogP 4.3, HBA 2, HBD 1, PSA 54.37, QED 0.84
Compound (SMILES): CC(C)c1cc(C(C)C)c(C(=O)O)c(C(C)C)c1
InChIKey: ULVHAZFBJJXIDO-UHFFFAOYSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Inhibition of FABP4 (unknown origin) relative to linoleic acid
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 248.37, ALogP 4.76, HBA 1, HBD 1, PSA 37.3, QED 0.83
Compound (SMILES): CC(C)C1CN(c2nc(-c3ccncc3F)cc(=O)n2C)CCO1
InChIKey: FDZATKOLZHJUHC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 332.38, ALogP 1.84, HBA 6, HBD 0, PSA 60.25, QED 0.86
Compound (SMILES): CCCCC1CN(c2nc(-c3ccncc3F)cc(=O)n2C)CCO1
InChIKey: NUIXEUAEKRDSJR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 346.41, ALogP 2.38, HBA 6, HBD 0, PSA 60.25, QED 0.83
Compound (SMILES): Cn1c(N2CCOC(C3CCC3)C2)nc(-c2ccncc2F)cc1=O
InChIKey: NMRFTYLCMLGDQK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 344.39, ALogP 1.99, HBA 6, HBD 0, PSA 60.25, QED 0.85
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2ccncc2F)cc(=O)n1C
InChIKey: IFMJXLLSGLDSMX-SNVBAGLBSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 304.32, ALogP 1.21, HBA 6, HBD 0, PSA 60.25, QED 0.83
Compound (SMILES): C[C@H]1COCCN1c1nc(-c2ccncc2F)cc(=O)n1C
InChIKey: IFMJXLLSGLDSMX-JTQLQIEISA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 304.32, ALogP 1.21, HBA 6, HBD 0, PSA 60.25, QED 0.83
Compound (SMILES): O=c1n(-c2ccc(F)cc2)ccc2nc(COc3ccccc3)cn12
InChIKey: SCXUQPKHWUFDNI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation at mGluR2 (unknown origin)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.34, ALogP 3.2, HBA 5, HBD 0, PSA 48.53, QED 0.58
Compound (SMILES): O=C1N(c2ccc(F)cc2)CCc2nc(COc3ccccc3)cn21
InChIKey: NLNMCEXQEHYXBB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 337.35, ALogP 3.63, HBA 4, HBD 0, PSA 47.36, QED 0.73
Compound (SMILES): Cc1ccc2c(c1)-c1nc3cc(F)ccc3n1CCO2
InChIKey: UYPCJEMQPTYLBW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta (unknown origin) using PI(3,4)P2 as substrate after 3 hrs incubation by competitive fluorescence polarization kinase activity assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 268.29, ALogP 3.54, HBA 3, HBD 0, PSA 27.05, QED 0.62
Compound (SMILES): Fc1ccc2c(c1)nc1n2CCOc2ccc(Cl)cc2-1
InChIKey: QQKOWZNDOYFVMJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta (unknown origin) using PI(3,4)P2 as substrate after 3 hrs incubation by competitive fluorescence polarization kinase activity assay
Measurement: IC50 = 42618 nM (pChEMBL 4.369999885559082)
Descriptors: MW 288.71, ALogP 3.89, HBA 3, HBD 0, PSA 27.05, QED 0.63
Compound (SMILES): Fc1ccc2c(c1)nc1n2CCOc2ccc(Br)cc2-1
InChIKey: UDICFWKTQORNKI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta (unknown origin) using PI(3,4)P2 as substrate after 3 hrs incubation by competitive fluorescence polarization kinase activity assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 333.16, ALogP 4, HBA 3, HBD 0, PSA 27.05, QED 0.62
Compound (SMILES): Clc1ccc2c(c1)-c1nc3cc(Cl)ccc3n1CCO2
InChIKey: RWLRTASMRJNBEN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta (unknown origin) using PI(3,4)P2 as substrate after 3 hrs incubation by competitive fluorescence polarization kinase activity assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 305.16, ALogP 4.4, HBA 3, HBD 0, PSA 27.05, QED 0.62
Compound (SMILES): Clc1ccc2c(c1)nc1n2CCOc2ccc(Br)cc2-1
InChIKey: GJOUAKSUVYSXKB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta (unknown origin) using PI(3,4)P2 as substrate after 3 hrs incubation by competitive fluorescence polarization kinase activity assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 349.62, ALogP 4.51, HBA 3, HBD 0, PSA 27.05, QED 0.6
Compound (SMILES): Cc1ccc2c(c1)-c1nc3cc(Br)ccc3n1CCO2
InChIKey: JGKQCAXGHCWBFD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta (unknown origin) using PI(3,4)P2 as substrate after 3 hrs incubation by competitive fluorescence polarization kinase activity assay
Measurement: IC50 = 47763 nM (pChEMBL 4.320000171661377)
Descriptors: MW 329.2, ALogP 4.17, HBA 3, HBD 0, PSA 27.05, QED 0.62
Compound (SMILES): Brc1ccc2c(c1)-c1nc3cc(Br)ccc3n1CCO2
InChIKey: JROBXYMZRKYBQT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta (unknown origin) using PI(3,4)P2 as substrate after 3 hrs incubation by competitive fluorescence polarization kinase activity assay
Measurement: IC50 = 39842 nM (pChEMBL 4.400000095367432)
Descriptors: MW 394.07, ALogP 4.62, HBA 3, HBD 0, PSA 27.05, QED 0.56
Compound (SMILES): Cc1ccc2c(c1)-c1nc3cc([N+](=O)[O-])ccc3n1CCO2
InChIKey: CIJHTMWPSWHFCE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta (unknown origin) using PI(3,4)P2 as substrate after 3 hrs incubation by competitive fluorescence polarization kinase activity assay
Measurement: IC50 = 34624 nM (pChEMBL 4.460000038146973)
Descriptors: MW 295.3, ALogP 3.31, HBA 5, HBD 0, PSA 70.19, QED 0.51
Compound (SMILES): Cc1ccc2c(c1)-c1nc3cc(C(F)(F)F)ccc3n1CCO2
InChIKey: XXHGTBADVNCZIB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta (unknown origin) using PI(3,4)P2 as substrate after 3 hrs incubation by competitive fluorescence polarization kinase activity assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 318.3, ALogP 4.42, HBA 3, HBD 0, PSA 27.05, QED 0.61
Compound (SMILES): Cl.S=C(NCCCNCCCCCNCCCNC(=S)NCCC(c1ccccc1)c1ccccc1)NCCC(c1ccccc1)c1ccccc1
InChIKey: BYFZQRFZCVZFHG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin) by MAo-Glo kit analysis
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 723.11, ALogP 7.49, HBA 4, HBD 6, PSA 72.18, QED 0.03
Compound (SMILES): CC(C)[C@]1(C)CC(=O)N(Cc2cc(F)cc(C(=O)N[C@@H](C)c3ccccc3)c2)C(=N)N1
InChIKey: PGSGWIDQXZCHJL-FYSMJZIKSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 (unknown origin)
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 424.52, ALogP 3.99, HBA 3, HBD 3, PSA 85.29, QED 0.66
Compound (SMILES): CN1CCN(c2ccc(-c3nc4c(N5CCN(CC(=O)Nc6nccs6)CC5)c(Cl)cnc4[nH]3)cc2)CC1
InChIKey: OHQOURUADKYVHS-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) after 90 mins by TR-FRET assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 552.11, ALogP 3.25, HBA 9, HBD 2, PSA 96.52, QED 0.38
Compound (SMILES): Nc1nc(O)c2nc(-c3ccccc3)[nH]c2n1
InChIKey: ZHAJBELUFTTYOD-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) after 90 mins by TR-FRET assay
Measurement: IC50 = 15180 nM (pChEMBL 4.820000171661377)
Descriptors: MW 227.23, ALogP 1.31, HBA 5, HBD 3, PSA 100.71, QED 0.58
Compound (SMILES): COc1ccccc1-c1nc2c(O)nc(N)nc2[nH]1
InChIKey: LVFKUVKLJZOPRM-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) after 90 mins by TR-FRET assay
Measurement: IC50 = 15220 nM (pChEMBL 4.820000171661377)
Descriptors: MW 257.25, ALogP 1.32, HBA 6, HBD 3, PSA 109.94, QED 0.64
Compound (SMILES): COc1cccc(-c2nc3c(O)nc(N)nc3[nH]2)c1OC
InChIKey: XUQFRWXZBOXZQJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) after 90 mins by TR-FRET assay
Measurement: IC50 = 11910 nM (pChEMBL 4.920000076293945)
Descriptors: MW 287.28, ALogP 1.32, HBA 7, HBD 3, PSA 119.17, QED 0.66
Compound (SMILES): Cc1ccc(-c2nc3c(O)nc(N)nc3[nH]2)c(C)c1
InChIKey: RCDBNYNKFLYGLH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) after 90 mins by TR-FRET assay
Measurement: IC50 = 12650 nM (pChEMBL 4.900000095367432)
Descriptors: MW 255.28, ALogP 1.92, HBA 5, HBD 3, PSA 100.71, QED 0.62
Compound (SMILES): Nc1nc(O)c2nc(-c3c[nH]c4ccccc34)[nH]c2n1
InChIKey: LJKCEMDJJBWQGF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) after 90 mins by TR-FRET assay
Measurement: IC50 = 5330 nM (pChEMBL 5.269999980926514)
Descriptors: MW 266.26, ALogP 1.79, HBA 5, HBD 4, PSA 116.5, QED 0.42
Compound (SMILES): Nc1nc(O)c2nc(-c3c[nH]c4cccc(Br)c34)[nH]c2n1
InChIKey: IBLGUDWOBDYFOV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) after 90 mins by TR-FRET assay
Measurement: IC50 = 4840 nM (pChEMBL 5.320000171661377)
Descriptors: MW 345.16, ALogP 2.55, HBA 5, HBD 4, PSA 116.5, QED 0.42
Compound (SMILES): CC(=O)Nc1nc(O)c2nc(-c3ccccc3)[nH]c2n1
InChIKey: XOOFCHHRNCOFPI-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) after 90 mins by TR-FRET assay
Measurement: IC50 = 17840 nM (pChEMBL 4.75)
Descriptors: MW 269.26, ALogP 1.68, HBA 5, HBD 3, PSA 103.79, QED 0.66
Compound (SMILES): COc1ccccc1-c1nc2c(O)nc(NC(C)=O)nc2[nH]1
InChIKey: IFARQEUNUFACMD-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) after 90 mins by TR-FRET assay
Measurement: IC50 = 15040 nM (pChEMBL 4.820000171661377)
Descriptors: MW 299.29, ALogP 1.69, HBA 6, HBD 3, PSA 113.02, QED 0.68
Compound (SMILES): COc1cccc(-c2nc3c(O)nc(NC(C)=O)nc3[nH]2)c1OC
InChIKey: AUKQIOXDNIJPDU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) after 90 mins by TR-FRET assay
Measurement: IC50 = 9130 nM (pChEMBL 5.039999961853027)
Descriptors: MW 329.32, ALogP 1.7, HBA 7, HBD 3, PSA 122.25, QED 0.67
Compound (SMILES): CC(=O)Nc1nc(O)c2nc(-c3ccc(C)cc3C)[nH]c2n1
InChIKey: IHWHWDFGVWCQST-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) after 90 mins by TR-FRET assay
Measurement: IC50 = 9590 nM (pChEMBL 5.019999980926514)
Descriptors: MW 297.32, ALogP 2.3, HBA 5, HBD 3, PSA 103.79, QED 0.67
Compound (SMILES): CC(=O)Nc1nc(O)c2nc(-c3c[nH]c4ccccc34)[nH]c2n1
InChIKey: RERZHELNSZBVCM-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) after 90 mins by TR-FRET assay
Measurement: IC50 = 3170 nM (pChEMBL 5.5)
Descriptors: MW 308.3, ALogP 2.17, HBA 5, HBD 4, PSA 119.58, QED 0.45
Compound (SMILES): CC(=O)Nc1nc(O)c2nc(-c3c[nH]c4cccc(Br)c34)[nH]c2n1
InChIKey: FRVLWXQOJQONBU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) after 90 mins by TR-FRET assay
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 387.2, ALogP 2.93, HBA 5, HBD 4, PSA 119.58, QED 0.42
Compound (SMILES): CCC(CC)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc(F)cc3)c2)CC1
InChIKey: CLTJXNBVCMJRPD-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Antagonist activity at human LPA2 receptor overexpressed in CHO cells assessed as increase in intracellular calcium ion concentration after 3 mins by fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 524.61, ALogP 7.73, HBA 4, HBD 2, PSA 71.03, QED 0.3
Compound (SMILES): CCC(CC)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc(C#N)cc3)c2)CC1
InChIKey: UHMGNZAQAHNGRE-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Antagonist activity at human LPA2 receptor overexpressed in CHO cells assessed as increase in intracellular calcium ion concentration after 3 mins by fluorescence assay
Measurement: IC50 > 26000 nM (pChEMBL 4.585000038146973)
Descriptors: MW 531.63, ALogP 7.47, HBA 5, HBD 2, PSA 94.82, QED 0.3
Compound (SMILES): CCC(CC)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc(S(C)(=O)=O)cc3)c2)CC1
InChIKey: SBXWRRBHODFQNS-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Antagonist activity at human LPA2 receptor overexpressed in CHO cells assessed as increase in intracellular calcium ion concentration after 3 mins by fluorescence assay
Measurement: IC50 > 800 nM (pChEMBL 6.0970001220703125)
Descriptors: MW 584.71, ALogP 7, HBA 6, HBD 2, PSA 105.17, QED 0.27
Compound (SMILES): CCC(CC)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc(S(N)(=O)=O)cc3)c2)CC1
InChIKey: PDOBCVXPCZCZNH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Antagonist activity at human S1P3 receptor overexpressed in CHO cells assessed as increase in intracellular calcium ion concentration after 3 mins by fluorescence assay
Measurement: IC50 > 800 nM (pChEMBL 6.0970001220703125)
Descriptors: MW 585.7, ALogP 6.24, HBA 6, HBD 3, PSA 131.19, QED 0.26
Compound (SMILES): CCC(CC)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc(C(N)=O)cc3)c2)CC1
InChIKey: XWGOCGLJLLJAOE-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Antagonist activity at human LPA2 receptor overexpressed in CHO cells assessed as increase in intracellular calcium ion concentration after 3 mins by fluorescence assay
Measurement: IC50 > 800 nM (pChEMBL 6.0970001220703125)
Descriptors: MW 549.64, ALogP 6.69, HBA 5, HBD 3, PSA 114.12, QED 0.26
Compound (SMILES): CCC(CC)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3cccc(C(N)=O)c3)c2)CC1
InChIKey: XQIPJVCZJQBZLV-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Antagonist activity at human LPA2 receptor overexpressed in CHO cells assessed as increase in intracellular calcium ion concentration after 3 mins by fluorescence assay
Measurement: IC50 > 800 nM (pChEMBL 6.0970001220703125)
Descriptors: MW 549.64, ALogP 6.69, HBA 5, HBD 3, PSA 114.12, QED 0.26
Compound (SMILES): CCC(CC)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccccc3C(N)=O)c2)CC1
InChIKey: OOEWZQSZRIHFOW-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Antagonist activity at human LPA2 receptor overexpressed in CHO cells assessed as increase in intracellular calcium ion concentration after 3 mins by fluorescence assay
Measurement: IC50 > 800 nM (pChEMBL 6.0970001220703125)
Descriptors: MW 549.64, ALogP 6.69, HBA 5, HBD 3, PSA 114.12, QED 0.26
Compound (SMILES): CCC(CC)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc(C(=O)NC)cc3)c2)CC1
InChIKey: YEQCUMLGXGWVKC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Antagonist activity at human S1P3 receptor overexpressed in CHO cells assessed as increase in intracellular calcium ion concentration after 3 mins by fluorescence assay
Measurement: IC50 > 800 nM (pChEMBL 6.0970001220703125)
Descriptors: MW 563.67, ALogP 6.96, HBA 5, HBD 3, PSA 100.13, QED 0.25
Compound (SMILES): CCC(CC)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc(C(=O)N(C)C)cc3)c2)CC1
InChIKey: ZUXWVQLEWURXBU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Antagonist activity at human S1P3 receptor overexpressed in CHO cells assessed as increase in intracellular calcium ion concentration after 3 mins by fluorescence assay
Measurement: IC50 > 800 nM (pChEMBL 6.0970001220703125)
Descriptors: MW 577.7, ALogP 7.3, HBA 5, HBD 2, PSA 91.34, QED 0.26
Compound (SMILES): CCC(CC)CC1(O)CCN(C(=O)Nc2cc(Oc3ccncc3)cc(Oc3ccc(F)cc3)c2)CC1
InChIKey: BGDQNJZBOQYYEC-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Antagonist activity at human LPA2 receptor overexpressed in CHO cells assessed as increase in intracellular calcium ion concentration after 3 mins by fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 507.61, ALogP 6.99, HBA 5, HBD 2, PSA 83.92, QED 0.33
Compound (SMILES): CCC(CC)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3cccnc3)c2)CC1
InChIKey: SAPPQCBNZBHPLZ-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Antagonist activity at human LPA2 receptor overexpressed in CHO cells assessed as increase in intracellular calcium ion concentration after 3 mins by fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 507.61, ALogP 6.99, HBA 5, HBD 2, PSA 83.92, QED 0.33
Compound (SMILES): CCC(CC)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccccn3)c2)CC1
InChIKey: GQXAQOPTSBSULA-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Antagonist activity at human LPA2 receptor overexpressed in CHO cells assessed as increase in intracellular calcium ion concentration after 3 mins by fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 507.61, ALogP 6.99, HBA 5, HBD 2, PSA 83.92, QED 0.33
Compound (SMILES): O=C(N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1)n1cncn1
InChIKey: GAVZCGTYRWKKDV-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Reversible inhibition of human recombinant MAGL using 2-arachidonoylglycerol substrate assessed as arachidonic acid after 60 mins by HPLC analysis
Measurement: IC50 = 257.04 nM (pChEMBL 6.590000152587891)
Descriptors: MW 405.89, ALogP 3.99, HBA 5, HBD 0, PSA 63.91, QED 0.57
Compound (SMILES): CCCc1ccc(-c2ccc(N(C[C@@H](N)[C@@H](C)CC)C(=O)[C@@H]3C[C@H]3c3ccccn3)cc2)cc1
InChIKey: OBGKRTYDTRUMGO-RFNYNIMXSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in PPLS-HA-GPR88 CHO cells assessed as effect on forskolin-induced cAMP accumulation after 30 mins by Eu-cAMP tracer-based TR-FRET assay
Measurement: EC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 455.65, ALogP 6.21, HBA 3, HBD 1, PSA 59.22, QED 0.4
Compound (SMILES): CCCc1nn(C)c2nnc(-c3cc(S(=O)(=O)N4CCNCC4)ccc3OCC)nc12
InChIKey: QDCZQQGALKMLMF-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration assay
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 445.55, ALogP 1.37, HBA 9, HBD 1, PSA 115.13, QED 0.58
Compound (SMILES): CCOc1ccc(S(=O)(=O)NC(C)(CO)CO)cc1-c1nnc2c(n1)c(C)nn2C
InChIKey: AFQCQDREJWBGHP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 436.49, ALogP 0.15, HBA 10, HBD 3, PSA 152.35, QED 0.45
Compound (SMILES): CCOc1ccc(S(=O)(=O)NC(C)(C)CO)cc1-c1nnc2c(n1)c(C)nn2C
InChIKey: GLELVOYTCAORAU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 420.5, ALogP 1.18, HBA 9, HBD 2, PSA 132.12, QED 0.58
Compound (SMILES): CCOc1ccc(S(N)(=O)=O)cc1-c1nnc2c(n1)c(C)nn2C
InChIKey: DRQAOQQVQRJQTC-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration assay
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 348.39, ALogP 0.78, HBA 8, HBD 1, PSA 125.88, QED 0.74
Compound (SMILES): CCOc1ccccc1N1CCN(CCCCCn2cnc3sc(C)c(C)c3c2=O)CC1
InChIKey: ZZBUJMUPYXVJGM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to human 5-HT7 receptor extracted from HEK293 cell membrane assessed as inhibition of [3H]LSD binding to 5-HT7 by measuring inhibition constant at 1 uM incubated for 1 hrs by microbeta2 reader
Measurement: Ki = 1.03 nM (pChEMBL 8.989999771118164)
Descriptors: MW 454.64, ALogP 4.47, HBA 7, HBD 0, PSA 50.6, QED 0.45
Compound (SMILES): COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2NS(=O)(=O)Cc2ccccc2)C(C)C)ccc1OC
InChIKey: WPSURGXSNWIBBJ-BJKOFHAPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin by fluorescence based FRET assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 533.69, ALogP 2.67, HBA 7, HBD 2, PSA 106.2, QED 0.36
Compound (SMILES): O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cc2cc([N+](=O)[O-])ccc2cn1
InChIKey: XIIVDDDMNYXPRO-YSAQZOOCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Stimulation of mouse MOR expressed in CHO cells after 1.5 hrs by [35S]GTPgammaS binding assay
Measurement: EC50 = 31.5 nM (pChEMBL 7.5)
Descriptors: MW 542.59, ALogP 3.21, HBA 8, HBD 3, PSA 138.06, QED 0.33
Compound (SMILES): O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cc2ccc([N+](=O)[O-])cc2cn1
InChIKey: VUELFNPAXFTJBB-YSAQZOOCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Stimulation of mouse MOR expressed in CHO cells after 1.5 hrs by [35S]GTPgammaS binding assay
Measurement: EC50 = 42.7 nM (pChEMBL 7.369999885559082)
Descriptors: MW 542.59, ALogP 3.21, HBA 8, HBD 3, PSA 138.06, QED 0.33
Compound (SMILES): CN(C)c1ccc2cc(C(=O)N[C@H]3CC[C@@]4(O)[C@H]5Cc6ccc(O)c7c6[C@@]4(CCN5CC4CC4)[C@H]3O7)ncc2c1
InChIKey: RKYIVQNLDQEZRZ-VWUFSNCOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Stimulation of mouse MOR expressed in CHO cells after 1.5 hrs by [35S]GTPgammaS binding assay
Measurement: EC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 540.66, ALogP 3.37, HBA 7, HBD 3, PSA 98.16, QED 0.46
Compound (SMILES): COc1cc2cnc(C(=O)N[C@H]3CC[C@@]4(O)[C@H]5Cc6ccc(O)c7c6[C@@]4(CCN5CC4CC4)[C@H]3O7)cc2cc1OC
InChIKey: PDQAKNFWMDCGQC-MVEZPGGSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Stimulation of mouse MOR expressed in CHO cells after 1.5 hrs by [35S]GTPgammaS binding assay
Measurement: EC50 = 85.2 nM (pChEMBL 7.070000171661377)
Descriptors: MW 557.65, ALogP 3.32, HBA 8, HBD 3, PSA 113.38, QED 0.42
Compound (SMILES): CN(C)c1ccc2c(c1)CN(C)C(C(=O)N[C@H]1CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]1O6)C2
InChIKey: ZTDNIZYKQQFUSZ-RYGRAZSESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Stimulation of mouse MOR expressed in CHO cells after 1.5 hrs by [35S]GTPgammaS binding assay
Measurement: EC50 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 558.72, ALogP 2.56, HBA 7, HBD 3, PSA 88.51, QED 0.52
Compound (SMILES): CCC(O)(C(=O)N[C@H]1CN2CCC1CC2)c1cccs1
InChIKey: WOQRTLKHUAYKIA-SFVWDYPZSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human M2 receptor expressed in CHOK1 cell membranes after 4 hrs by scintillation counting method
Measurement: IC50 = 2531.4 nM (pChEMBL 5.599999904632568)
Descriptors: MW 294.42, ALogP 1.56, HBA 4, HBD 2, PSA 52.57, QED 0.89
Compound (SMILES): CS(=O)(=O)c1ccc(N2CCN(c3cccc(C(=O)N[C@H]4C5CC6CC4C[C@](O)(C6)C5)n3)CC2)cc1
InChIKey: RVCXZLTZJNETRZ-CUFZNKPVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2 using microsomal fraction and NADPH assessed as conversion of cortisone to cortisol by biochemical enzyme assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 510.66, ALogP 2.48, HBA 7, HBD 2, PSA 102.84, QED 0.64
Compound (SMILES): C[C@@H]1CN(c2ccc(S(C)(=O)=O)cc2)CCN1c1cccc(C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)n1
InChIKey: AKFNADJKXYYHSU-ORJPJIMZSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2 using microsomal fraction and NADPH assessed as conversion of cortisone to cortisol by biochemical enzyme assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 524.69, ALogP 2.87, HBA 7, HBD 2, PSA 102.84, QED 0.62
Compound (SMILES): C[C@@H]1CN(c2ccc(C(C)(C)O)cc2)CCN1c1cccc(C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)n1
InChIKey: MFRDWNHZMWWHID-HXJLLXCMSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2 using microsomal fraction and NADPH assessed as conversion of cortisone to cortisol by biochemical enzyme assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 504.68, ALogP 3.69, HBA 6, HBD 3, PSA 88.93, QED 0.58
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NCCCCCCO)ccc3OCC)nc12
InChIKey: NWAWSQQMTQQBGL-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A (unknown origin) using fluorescently labeled cAMP substrate by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 491.61, ALogP 2.51, HBA 8, HBD 3, PSA 139.2, QED 0.31
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)[C@H](Cc2ccccc2)N2C(=O)/C(=C/c3ccc(-c4ccccc4)cc3)SC2=S)cc1
InChIKey: MBJDUEXPIYPSAL-FQDLFVGUSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of Mcl-1 (unknown origin) by fluorescence polarization assay
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 598.77, ALogP 5.98, HBA 6, HBD 1, PSA 83.55, QED 0.2
Compound (SMILES): Fc1cnc2[nH]cc(-c3ncc(F)c(N[C@H]4C5CCC(CC5)[C@@H]4c4nnn[nH]4)n3)c2c1
InChIKey: GUZDKGKFDUYPQP-SBBZOCNPSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 423.43, ALogP 3.2, HBA 7, HBD 3, PSA 120.95, QED 0.46
Compound (SMILES): O=P(O)(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
InChIKey: UXVRWSBRRRIFQG-SBBZOCNPSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 435.37, ALogP 3.44, HBA 5, HBD 4, PSA 124.02, QED 0.46
Compound (SMILES): O=P(O)(O)CC[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
InChIKey: YQXSREGMIKNZEU-TZQPCPOVSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 463.43, ALogP 4.08, HBA 5, HBD 4, PSA 124.02, QED 0.41
Compound (SMILES): O=c1[nH]c(=O)n(C[C@H]2C3CCC(CC3)[C@@H]2Nc2nc(-c3c[nH]c4ncc(F)cc34)ncc2F)o1
InChIKey: DMGXNXJIKAWOHP-JJIXEQETSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 469.45, ALogP 2.66, HBA 8, HBD 3, PSA 134.49, QED 0.41
Compound (SMILES): Oc1cc([C@H]2C3CCC(CC3)[C@@H]2Nc2nc(-c3c[nH]c4ncc(F)cc34)ncc2F)no1
InChIKey: DFYXXJJSVFEUQI-DJZCKWSOSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 438.44, ALogP 4.38, HBA 7, HBD 3, PSA 112.75, QED 0.43
Compound (SMILES): CC(=O)NS(=O)(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
InChIKey: ACXVCLUGFVYVMQ-DFYNNNJYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 476.51, ALogP 2.73, HBA 7, HBD 3, PSA 129.73, QED 0.52
Compound (SMILES): Oc1cc([C@H]2C3CCC(CC3)[C@@H]2Nc2nc(-c3c[nH]c4ncc(F)cc34)ncc2F)on1
InChIKey: JYDWJFDOWRSYSW-DJZCKWSOSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 438.44, ALogP 4.38, HBA 7, HBD 3, PSA 112.75, QED 0.43
Compound (SMILES): O=c1nc([C@H]2C3CCC(CC3)[C@@H]2Nc2nc(-c3c[nH]c4ncc(F)cc34)ncc2F)[nH]o1
InChIKey: YQHXFSMWBWXLGR-SBBZOCNPSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 439.43, ALogP 3.36, HBA 7, HBD 3, PSA 125.38, QED 0.45
Compound (SMILES): NS(=O)(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
InChIKey: BZIKSZZVJAQWMC-SBBZOCNPSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 434.47, ALogP 2.56, HBA 6, HBD 3, PSA 126.65, QED 0.58
Compound (SMILES): OCC(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
InChIKey: VAPOMSIOLKMAIW-DBPFDUESSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 415.44, ALogP 2.87, HBA 6, HBD 4, PSA 106.95, QED 0.51
Compound (SMILES): Oc1cc([C@H]2C3CCC(CC3)[C@@H]2Nc2nc(-c3c[nH]c4ncc(F)cc34)ncc2F)[nH]n1
InChIKey: NHGXNIGDTNEHGJ-DJZCKWSOSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 437.45, ALogP 4.11, HBA 6, HBD 4, PSA 115.4, QED 0.38
Compound (SMILES): CNC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
InChIKey: FQAOJJZIGINGIO-VOGSPBGVSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 412.44, ALogP 3.26, HBA 5, HBD 3, PSA 95.59, QED 0.61
Compound (SMILES): CC(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
InChIKey: UVHNIMCYDWMRAE-LOTSEXGMSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 399.45, ALogP 3.9, HBA 5, HBD 3, PSA 86.72, QED 0.62
Compound (SMILES): Cc1noc([C@H]2C3CCC(CC3)[C@@H]2Nc2nc(-c3c[nH]c4ncc(F)cc34)ncc2F)n1
InChIKey: IYFIEJRWVMLGOG-DFYNNNJYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 437.45, ALogP 4.37, HBA 7, HBD 2, PSA 105.41, QED 0.49
Compound (SMILES): Cc1nnc([C@H]2C3CCC(CC3)[C@@H]2Nc2nc(-c3c[nH]c4ncc(F)cc34)ncc2F)o1
InChIKey: WIMOLDAKNKMBFB-DFYNNNJYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 437.45, ALogP 4.37, HBA 7, HBD 2, PSA 105.41, QED 0.49
Compound (SMILES): CS(=O)(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
InChIKey: PMGPBZHUTBKGCZ-VOGSPBGVSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 433.48, ALogP 3.31, HBA 6, HBD 2, PSA 100.63, QED 0.65
Compound (SMILES): Nc1n[nH]c(N)c1/N=N/c1ccncc1
InChIKey: RZLCSJZALMLKCU-OUKQBFOZSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/cyclin B (unknown origin) expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 203.21, ALogP 1.38, HBA 6, HBD 3, PSA 118.33, QED 0.64
Compound (SMILES): Cn1nc(N)c(/N=N/c2ccncc2)c1N
InChIKey: HUHDSOITAVSODF-BUHFOSPRSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/cyclin B (unknown origin) expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 11290 nM (pChEMBL 4.949999809265137)
Descriptors: MW 217.24, ALogP 1.39, HBA 7, HBD 2, PSA 107.47, QED 0.74
Compound (SMILES): COC(=O)Nc1ccc(-c2nc([C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1
InChIKey: GLCBWRQIUCCILC-PZVJUEDKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor 10a using N-benzoyl-Ile-Glu-(OH,OMe)-Gly-Arg-pNA as substrate after 10 to 120 mins at 37 degC by spectrophotometric method
Measurement: Ki > 13300 nM (pChEMBL 4.875999927520752)
Descriptors: MW 603.47, ALogP 5.65, HBA 8, HBD 3, PSA 139.71, QED 0.19
Compound (SMILES): COC(=O)Nc1ccc(-c2c[nH]c([C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)n2)cc1
InChIKey: BQHFFACTAJVDNI-WXQAMHPUSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin)
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 569.03, ALogP 5, HBA 8, HBD 3, PSA 139.71, QED 0.21
Compound (SMILES): Nc1n[nH]c2cc(-c3nc([C@H](Cc4ccccc4)NC(=O)/C=C/c4cc(Cl)ccc4-n4cnnn4)[nH]c3Cl)ccc12
InChIKey: ATVFYMVTZBUXET-NDEHPHGNSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin)
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 585.46, ALogP 4.93, HBA 8, HBD 4, PSA 156.08, QED 0.18
Compound (SMILES): FC(F)c1nc2ccccc2n1-c1nc(N2CCNCC2)nc(N2CCOCC2)n1
InChIKey: OGBPVMMFHBOWQT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha by TR-FRET based Adapta assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 416.44, ALogP 1.39, HBA 9, HBD 1, PSA 84.23, QED 0.68
Compound (SMILES): Cc1c(Cc2cccc(N(C)S(=O)(=O)CCCNCCCCCC(=O)N3CCN(c4nc(N5CCOCC5)nc(-n5c(C(F)F)nc6ccccc65)n4)CC3)c2)c(=O)oc2cc(OC(=O)N(C)C)ccc12
InChIKey: KYJAPJCTKKWSCJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 1000.14
Compound (SMILES): COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2NCc2ccc3ccccc3c2)C(C)C)ccc1OC
InChIKey: XZJFCCNTHXFRPO-WUFINQPMSA-N
Target: Cathepsin E (SINGLE PROTEIN), Homo sapiens
UniProt: P14091
Assay: Inhibition of human cathepsin E
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 519.69, ALogP 4.49, HBA 6, HBD 2, PSA 72.06, QED 0.32
Compound (SMILES): O=C1COc2ccc(CNC34CCC(CC5Cn6c(=O)ccc7ncc(F)c5c76)(CC3)OC4)nc2N1
InChIKey: OINHUVBCKUJZAG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by Patch express assay
Measurement: IC50 = 21600 nM (pChEMBL 4.670000076293945)
Descriptors: MW 491.52, ALogP 2.62, HBA 8, HBD 2, PSA 107.37, QED 0.57
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2ccncc2F)cc(=O)n1C
InChIKey: IFMJXLLSGLDSMX-SNVBAGLBSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 304.32, ALogP 1.21, HBA 6, HBD 0, PSA 60.25, QED 0.83
Compound (SMILES): O=c1n(-c2ccc(F)cc2)ccc2nc(COc3ccccc3)cn12
InChIKey: SCXUQPKHWUFDNI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation at mGluR4 (unknown origin)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.34, ALogP 3.2, HBA 5, HBD 0, PSA 48.53, QED 0.58
Compound (SMILES): O=C1N(c2ccc(F)cc2)CCc2nc(COc3ccccc3)cn21
InChIKey: NLNMCEXQEHYXBB-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 337.35, ALogP 3.63, HBA 4, HBD 0, PSA 47.36, QED 0.73
Compound (SMILES): CC(C)[C@]1(C)CC(=O)N(Cc2cc(F)cc(C(=O)N[C@@H](C)c3ccccc3)c2)C(=N)N1
InChIKey: PGSGWIDQXZCHJL-FYSMJZIKSA-N
Target: Cathepsin E (SINGLE PROTEIN), Homo sapiens
UniProt: P14091
Assay: Inhibition of CathE (unknown origin)
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 424.52, ALogP 3.99, HBA 3, HBD 3, PSA 85.29, QED 0.66
Compound (SMILES): CN1CCN(c2ccc(-c3nc4c(N5CCN(CC(=O)Nc6nccs6)CC5)c(Cl)cnc4[nH]3)cc2)CC1
InChIKey: OHQOURUADKYVHS-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 552.11, ALogP 3.25, HBA 9, HBD 2, PSA 96.52, QED 0.38
Compound (SMILES): CCC(CC)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc(F)cc3)c2)CC1
InChIKey: CLTJXNBVCMJRPD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of [33P]-S1P from human S1P2 receptor expressed in CHOK1 cells after 60 mins by scintillation counting analysis
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 524.61, ALogP 7.73, HBA 4, HBD 2, PSA 71.03, QED 0.3
Compound (SMILES): CCC(CC)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc(S(C)(=O)=O)cc3)c2)CC1
InChIKey: SBXWRRBHODFQNS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of [33P]-S1P from human S1P2 receptor expressed in CHOK1 cells after 60 mins by scintillation counting analysis
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 584.71, ALogP 7, HBA 6, HBD 2, PSA 105.17, QED 0.27
Compound (SMILES): CCC(CC)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc(S(N)(=O)=O)cc3)c2)CC1
InChIKey: PDOBCVXPCZCZNH-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Antagonist activity at human LPA2 receptor overexpressed in CHO cells assessed as increase in intracellular calcium ion concentration after 3 mins by fluorescence assay
Measurement: IC50 > 800 nM (pChEMBL 6.0970001220703125)
Descriptors: MW 585.7, ALogP 6.24, HBA 6, HBD 3, PSA 131.19, QED 0.26
Compound (SMILES): CCC(CC)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc(C(N)=O)cc3)c2)CC1
InChIKey: XWGOCGLJLLJAOE-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at human S1P2 expressed in CHO cells assessed as Ca2+ level by FURA-2AM dye based fluorescence assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 549.64, ALogP 6.69, HBA 5, HBD 3, PSA 114.12, QED 0.26
Compound (SMILES): CCC(CC)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3cccc(C(N)=O)c3)c2)CC1
InChIKey: XQIPJVCZJQBZLV-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of [33P]-S1P from human S1P2 receptor expressed in CHOK1 cells after 60 mins by scintillation counting analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 549.64, ALogP 6.69, HBA 5, HBD 3, PSA 114.12, QED 0.26
Compound (SMILES): CCC(CC)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccccc3C(N)=O)c2)CC1
InChIKey: OOEWZQSZRIHFOW-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of [33P]-S1P from human S1P2 receptor expressed in CHOK1 cells after 60 mins by scintillation counting analysis
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 549.64, ALogP 6.69, HBA 5, HBD 3, PSA 114.12, QED 0.26
Compound (SMILES): CCC(CC)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc(C(=O)NC)cc3)c2)CC1
InChIKey: YEQCUMLGXGWVKC-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Antagonist activity at human LPA2 receptor overexpressed in CHO cells assessed as increase in intracellular calcium ion concentration after 3 mins by fluorescence assay
Measurement: IC50 > 800 nM (pChEMBL 6.0970001220703125)
Descriptors: MW 563.67, ALogP 6.96, HBA 5, HBD 3, PSA 100.13, QED 0.25
Compound (SMILES): CCC(CC)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc(C(=O)N(C)C)cc3)c2)CC1
InChIKey: ZUXWVQLEWURXBU-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Antagonist activity at human LPA2 receptor overexpressed in CHO cells assessed as increase in intracellular calcium ion concentration after 3 mins by fluorescence assay
Measurement: IC50 > 800 nM (pChEMBL 6.0970001220703125)
Descriptors: MW 577.7, ALogP 7.3, HBA 5, HBD 2, PSA 91.34, QED 0.26
Compound (SMILES): CCC(CC)CC1(O)CCN(C(=O)Nc2cc(Oc3ccncc3)cc(Oc3ccc(F)cc3)c2)CC1
InChIKey: BGDQNJZBOQYYEC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of [33P]-S1P from human S1P2 receptor expressed in CHOK1 cells after 60 mins by scintillation counting analysis
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 507.61, ALogP 6.99, HBA 5, HBD 2, PSA 83.92, QED 0.33
Compound (SMILES): CCC(CC)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3cccnc3)c2)CC1
InChIKey: SAPPQCBNZBHPLZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of [33P]-S1P from human S1P2 receptor expressed in CHOK1 cells after 60 mins by scintillation counting analysis
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 507.61, ALogP 6.99, HBA 5, HBD 2, PSA 83.92, QED 0.33