lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(C2CC2)nc2ccc(-n3ccc(OCc4ccc(C(F)(F)F)cc4)cc3=O)cn12
InChIKey: MJVYVVPFULMISW-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]-MCH (4 to 19 residues) from rat MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 439.44, ALogP 5.27, HBA 5, HBD 0, PSA 48.53, QED 0.43
Compound (SMILES): Cc1nc2ccc(-n3ccc(OCc4ccccc4)cc3=O)cn2c1C
InChIKey: RJKZNJBGSQNFNP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]-MCH (4 to 19 residues) from rat MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 345.4, ALogP 3.68, HBA 5, HBD 0, PSA 48.53, QED 0.57
Compound (SMILES): CCc1nc2ccc(-n3ccc(OCc4ccccc4)cc3=O)cn2c1C
InChIKey: ALVCBZKUFZQTBZ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]-MCH (4 to 19 residues) from rat MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 359.43, ALogP 3.94, HBA 5, HBD 0, PSA 48.53, QED 0.54
Compound (SMILES): Cc1c(C#N)nc2ccc(-n3ccc(OCc4ccc(F)cc4)cc3=O)cn12
InChIKey: PYQMXUZVYLCRAF-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]-MCH (4 to 19 residues) from rat MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 374.38, ALogP 3.38, HBA 6, HBD 0, PSA 72.32, QED 0.55
Compound (SMILES): Cc1c(C(=O)N(C)C)nc2ccc(-n3ccc(OCc4ccc(F)cc4)cc3=O)cn12
InChIKey: HHTBYGXDFXXNAF-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]-MCH (4 to 19 residues) from rat MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 420.44, ALogP 3.21, HBA 6, HBD 0, PSA 68.84, QED 0.5
Compound (SMILES): CC(=O)c1nc2ccc(-n3ccc(OCc4ccc(F)cc4)cc3=O)cn2c1C
InChIKey: OOARKYPMMJPUHX-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]-MCH (4 to 19 residues) from rat MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 391.4, ALogP 3.71, HBA 6, HBD 0, PSA 65.6, QED 0.49
Compound (SMILES): Cc1c(C(=O)C2CC2)nc2ccc(-n3ccc(OCc4ccc(F)cc4)cc3=O)cn12
InChIKey: BXXXYZIOUUHSOK-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]-MCH (4 to 19 residues) from rat MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 417.44, ALogP 4.1, HBA 6, HBD 0, PSA 65.6, QED 0.44
Compound (SMILES): Cc1c(CO)nc2ccc(-n3ccc(OCc4ccc(F)cc4)cc3=O)cn12
InChIKey: ZEXADDNSAAAMIR-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]-MCH (4 to 19 residues) from rat MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 379.39, ALogP 3, HBA 6, HBD 1, PSA 68.76, QED 0.58
Compound (SMILES): COCc1nc2ccc(-n3ccc(OCc4ccc(F)cc4)cc3=O)cn2c1C
InChIKey: PGMOJCYFFDPZRD-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]-MCH (4 to 19 residues) from rat MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 393.42, ALogP 3.66, HBA 6, HBD 0, PSA 57.76, QED 0.5
Compound (SMILES): Cc1c(CC#N)nc2ccc(-n3ccc(OCc4ccc(F)cc4)cc3=O)cn12
InChIKey: GBEKQHJQGUQKCW-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]-MCH (4 to 19 residues) from rat MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 388.4, ALogP 3.58, HBA 6, HBD 0, PSA 72.32, QED 0.52
Compound (SMILES): Cc1c(C2CC2)nc2ccc(-n3ccc(OCc4ccccn4)cc3=O)cn12
InChIKey: BMRXFTJAMFWTLI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]-MCH (4 to 19 residues) from rat MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 372.43, ALogP 3.65, HBA 6, HBD 0, PSA 61.42, QED 0.54
Compound (SMILES): Cc1c(C2CC2)nc2ccc(-n3ccc(OCc4cccnc4)cc3=O)cn12
InChIKey: ZLWNDZOYYURDLP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]-MCH (4 to 19 residues) from rat MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 372.43, ALogP 3.65, HBA 6, HBD 0, PSA 61.42, QED 0.54
Compound (SMILES): Cc1c(C2CC2)nc2ccc(-n3ccc(OCc4ccncc4)cc3=O)cn12
InChIKey: CXWXKURWVRBSPN-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]-MCH (4 to 19 residues) from rat MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 372.43, ALogP 3.65, HBA 6, HBD 0, PSA 61.42, QED 0.54
Compound (SMILES): Cc1c(C2CC2)nc2ccc(-n3ccc(OCc4cncnc4)cc3=O)cn12
InChIKey: KAIDMJVKSRKNRB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]-MCH (4 to 19 residues) from rat MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 373.42, ALogP 3.04, HBA 7, HBD 0, PSA 74.31, QED 0.54
Compound (SMILES): Cc1c(C2CC2)nc2ccc(-n3ccc(OCc4cccs4)cc3=O)cn12
InChIKey: UMRRNSMTKIQNLN-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]-MCH (4 to 19 residues) from rat MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 377.47, ALogP 4.31, HBA 6, HBD 0, PSA 48.53, QED 0.52
Compound (SMILES): Cc1c(C2CC2)nc2ccc(-n3ccc(OCc4ccsc4)cc3=O)cn12
InChIKey: VGYNMKFQIYMUTO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]-MCH (4 to 19 residues) from rat MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 377.47, ALogP 4.31, HBA 6, HBD 0, PSA 48.53, QED 0.52
Compound (SMILES): Cc1c(C2CC2)nc2ccc(-n3ccc(OCc4csc(Cl)c4)cc3=O)cn12
InChIKey: QNVFWMGJWHJVJJ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]-MCH (4 to 19 residues) from rat MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 411.91, ALogP 4.96, HBA 6, HBD 0, PSA 48.53, QED 0.47
Compound (SMILES): Cc1c(C2CC2)nc2ccc(-n3ccc(OCc4csc(C(F)(F)F)c4)cc3=O)cn12
InChIKey: NLPCPCSIZQPIFR-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]-MCH (4 to 19 residues) from rat MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 445.47, ALogP 5.33, HBA 6, HBD 0, PSA 48.53, QED 0.42
Compound (SMILES): Cc1c(C2CC2)nc2ccc(-n3ccc(OCc4ccccc4)cc3=O)cn12
InChIKey: KDYGMWSJUSTGHL-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]-MCH (4 to 19 residues) from rat MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 371.44, ALogP 4.25, HBA 5, HBD 0, PSA 48.53, QED 0.53
Compound (SMILES): Cc1c(C2CC2)nc2ccc(-n3ccc(OCc4ccc(F)cc4)cc3=O)cn12
InChIKey: WFPDMXVDRXWKMF-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]-MCH (4 to 19 residues) from rat MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 389.43, ALogP 4.39, HBA 5, HBD 0, PSA 48.53, QED 0.51
Compound (SMILES): Cc1c(C2CC2)nc2ccc(-n3ccc(OCc4ccc(Cl)cn4)cc3=O)cn12
InChIKey: NCFYEEMYLICQLF-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]-MCH (4 to 19 residues) from rat MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 406.87, ALogP 4.3, HBA 6, HBD 0, PSA 61.42, QED 0.5
Compound (SMILES): CC(C)n1ncnc1-c1cn2c(n1)-c1ccc(O[C@@H](C)C(N)=O)cc1OCC2
InChIKey: SIKYDKLGPWRPMZ-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: p110alpha (Alpha) PI3K Binding Assay: PI3K Binding assays are intended for determining the biochemical potency of small molecule PI3K inhibitors. The PI3K lipid kinase reaction is performed in the presence of PIP2:3PS lipid substrate (Promega #V1792) and ATP. Following the termination if the kinase reaction, turnover of ATP to ADP by the phosphorylation of the lipid substrate is detected using the Promega ADP-Glo (Promega #V1792) assay. ReactionFinal Kinase ATP PIP2:3PS TimeKinase Source Concentration (uM) (uM) (min.)PI3K alpha Millipore 0.2 nM 40 50 120#14-602-K PI3K beta Promega 0.6 nM 40 50 120#V1751 PI3K delta Millipore 0.25 nM  40 50 120#14-604-K PI3K gamma Millipore 0.4 nM 25 50 120#14-558-KAfter 120 minutes of reaction time, the kinase reaction is terminated. Any ATP remaining after the reaction is depleted, leaving only ADP. Then the Kinase Detection Reagent is added to convert ADP to ATP, which is used in a coupled luciferin/luciferase reaction. The luminescent output is measured and is correlated with kinase activity.
Measurement: Ki = 6.94 nM (pChEMBL 8.15999984741211)
Descriptors: MW 382.42, ALogP 2.03, HBA 8, HBD 1, PSA 110.08, QED 0.72
Compound (SMILES): CC(C)n1ncnc1-c1cn2c(n1)-c1ccc(N3CCC[C@H]3C(N)=O)cc1OCC2
InChIKey: ILXAWHFQWWTBNG-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Biochemical Inhibition Assay: The biochemical inhibition of four PI3K isoforms by the Formula I compounds of Table 1. In addition, two clinically tested PI3K compounds, taselisib and pictilisib are included as comparators. The representative compounds of the invention exhibit strong activity against PI3Kα, and exhibit significantly enhanced selectivity relative to the other isoforms PI3Kβ, PI3Kδ, and PI3Kγ when compared to taselisib (GDC-0032) and pictilisib (GDC-0941). In particular, the selectivity ratios in the second from the right column of Table 2A show that each Formula I compounds 101-107 has a PI3K alpha to delta selectivity ratio far higher than taselisib or pictilisib. In fact, both taselisib and pictilisib have stronger activity against PI3K delta than against PI3K alpha, i.e. their selectivity ratios are less than 1. The selectivity ratios of Formula I compound 101-107 range from 301-fold to 634-fold.
Measurement: Ki = 0.417 nM (pChEMBL 9.380000114440918)
Descriptors: MW 407.48, ALogP 2.24, HBA 8, HBD 1, PSA 104.09, QED 0.71
Compound (SMILES): CC(C)Oc1ccc(-c2nnc(-c3ccccc3)s2)cc1Cl
InChIKey: WPJRYVTWFLCDLL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in RBL cells by [35S]GTP-gammaS accumulation assay
Measurement: EC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 330.84, ALogP 5.31, HBA 4, HBD 0, PSA 35.01, QED 0.65
Compound (SMILES): CC(C)Oc1ccc(-c2nnc(-c3cn[nH]c3)s2)cc1Cl
InChIKey: GESFPNJJVUHZOR-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in RBL cells by [35S]GTP-gammaS accumulation assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 320.81, ALogP 4.04, HBA 5, HBD 1, PSA 63.69, QED 0.79
Compound (SMILES): CC(C)Oc1ccc(-c2nnc(-n3cncn3)s2)cc1Cl
InChIKey: XJGDWFFPQAQINQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in RBL cells by [35S]GTP-gammaS accumulation assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 321.79, ALogP 3.23, HBA 7, HBD 0, PSA 65.72, QED 0.74
Compound (SMILES): CC(C)Oc1ccc(-c2nnc(-c3ccno3)s2)cc1Cl
InChIKey: FXOXSMSZDRIWCV-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in RBL cells by [35S]GTP-gammaS accumulation assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 321.79, ALogP 4.3, HBA 6, HBD 0, PSA 61.04, QED 0.72
Compound (SMILES): Cc1[nH]ncc1-c1nnc(-c2ccc(OC(C)C)c(Cl)c2)s1
InChIKey: KXMWZFQYNRRMQM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in RBL cells by [35S]GTP-gammaS accumulation assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 334.83, ALogP 4.34, HBA 5, HBD 1, PSA 63.69, QED 0.77
Compound (SMILES): CC(C)Oc1ccc(-c2nnc(-c3ccnn3C)s2)cc1Cl
InChIKey: OVPIKVCLNHDMJV-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in RBL cells by [35S]GTP-gammaS accumulation assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 334.83, ALogP 4.05, HBA 6, HBD 0, PSA 52.83, QED 0.72
Compound (SMILES): Cc1nc(C)c(-c2nnc(-c3ccc(OC(C)C)c(Cl)c3)s2)s1
InChIKey: IQVOGCPBMZLZNT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in RBL cells by [35S]GTP-gammaS accumulation assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 365.91, ALogP 5.39, HBA 6, HBD 0, PSA 47.9, QED 0.62
Compound (SMILES): CC(C)Oc1ccc(-c2nnc(-c3cncn3C)s2)cc1Cl
InChIKey: XHNWRBJAIUNRCW-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in RBL cells by [35S]GTP-gammaS accumulation assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 334.83, ALogP 4.05, HBA 6, HBD 0, PSA 52.83, QED 0.72
Compound (SMILES): CC(C)Oc1ccc(-c2nnc(-c3cnn(CC(=O)O)c3)s2)cc1Cl
InChIKey: XNBXFMCDGSRBHU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in RBL cells by [35S]GTP-gammaS accumulation assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 378.84, ALogP 3.59, HBA 7, HBD 1, PSA 90.13, QED 0.7
Compound (SMILES): Cc1nn(-c2nnc(-c3ccc(OC(C)C)c(Cl)c3)s2)c(C)c1CC(=O)O
InChIKey: AJIKYUOKNHOLKA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in RBL cells by [35S]GTP-gammaS accumulation assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 406.9, ALogP 4.08, HBA 7, HBD 1, PSA 90.13, QED 0.66
Compound (SMILES): Cc1nn(-c2nnc(-c3ccc(OC(C)C)c(Cl)c3)s2)c(C)c1CCC(=O)O
InChIKey: OSCLLKDDRXLBOJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in RBL cells by [35S]GTP-gammaS accumulation assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 420.92, ALogP 4.47, HBA 7, HBD 1, PSA 90.13, QED 0.61
Compound (SMILES): Cc1c(-c2nnc(-c3ccc(OC(C)C)c(Cl)c3)s2)cnn1CCC(=O)O
InChIKey: IHSGRWCPDNBVRB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in RBL cells by [35S]GTP-gammaS accumulation assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 406.9, ALogP 4.29, HBA 7, HBD 1, PSA 90.13, QED 0.63
Compound (SMILES): CC(C)Oc1ccc(-c2nnc(-c3cnn(CCN4CCOCC4)c3)s2)cc1Cl
InChIKey: XQGOQBVMJLJLRV-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in RBL cells by [35S]GTP-gammaS accumulation assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 433.97, ALogP 3.84, HBA 8, HBD 0, PSA 65.3, QED 0.56
Compound (SMILES): CC(C)Oc1ccc(-c2nnc(-n3cc4c(n3)CCNC4)s2)cc1Cl
InChIKey: JLPBKBDBHSMNLD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in RBL cells by [35S]GTP-gammaS accumulation assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 375.89, ALogP 3.48, HBA 7, HBD 1, PSA 64.86, QED 0.76
Compound (SMILES): CC(C)Oc1ccc(-c2nnc(-n3ncc4c3CCNC4)s2)cc1Cl
InChIKey: QDNXARUVGCWLCG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in RBL cells by [35S]GTP-gammaS accumulation assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 375.89, ALogP 3.48, HBA 7, HBD 1, PSA 64.86, QED 0.76
Compound (SMILES): Cc1c2c(nn1-c1nnc(-c3ccc(OC(C)C)c(Cl)c3)s1)CCNC2
InChIKey: VWLYWFNKLLXWMW-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in RBL cells by [35S]GTP-gammaS accumulation assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 389.91, ALogP 3.79, HBA 7, HBD 1, PSA 64.86, QED 0.74
Compound (SMILES): CC(C)Oc1ccc(-c2nnc(-n3cc4c(n3)CCNC4)s2)cc1C#N
InChIKey: UURDHKTUSWWFEM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in RBL cells by [35S]GTP-gammaS accumulation assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 366.45, ALogP 2.7, HBA 8, HBD 1, PSA 88.65, QED 0.76
Compound (SMILES): Cc1c2c(nn1-c1nnc(-c3ccc(OC(C)C)c(C#N)c3)s1)CCNC2
InChIKey: OBSKVOBXRPKVLG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in RBL cells by [35S]GTP-gammaS accumulation assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 380.48, ALogP 3, HBA 8, HBD 1, PSA 88.65, QED 0.75
Compound (SMILES): Cc1c2c(nn1-c1nnc(-c3ccc(OC(C)C)c(C#N)c3)s1)CNCC2
InChIKey: ZKMSUMAVYUJHED-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO-K1 EDG1 cells by beta-arrestin recruitment assay
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 380.48, ALogP 3, HBA 8, HBD 1, PSA 88.65, QED 0.75
Compound (SMILES): Cc1c2c(nn1-c1nnc(-c3ccc(OC(C)C)c(C#N)c3)s1)CCN(CC(=O)O)C2
InChIKey: ITNYJHLNNJEBJC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO-K1 EDG1 cells by beta-arrestin recruitment assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 438.51, ALogP 2.8, HBA 9, HBD 1, PSA 117.16, QED 0.62
Compound (SMILES): CC(C)Oc1ccc(-c2nnc(-n3cc4c(n3)CCN(CCC(=O)O)C4)s2)cc1Cl
InChIKey: JQULLGPZODCAFG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in RBL cells by [35S]GTP-gammaS accumulation assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 447.95, ALogP 3.66, HBA 8, HBD 1, PSA 93.37, QED 0.59
Compound (SMILES): Cc1c2c(nn1-c1nnc(-c3ccc(OC(C)C)c(Cl)c3)s1)CCN(CCC(=O)O)C2
InChIKey: BGAJNPLDJJBRHK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO-K1 EDG1 cells by beta-arrestin recruitment assay
Measurement: EC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 461.98, ALogP 3.97, HBA 8, HBD 1, PSA 93.37, QED 0.57
Compound (SMILES): CC(C)Oc1ccc(-c2nnc(-n3cc4c(n3)CCN(CCC(=O)O)C4)s2)cc1C#N
InChIKey: GKOPCFAZHXBTKC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in RBL cells by [35S]GTP-gammaS accumulation assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 438.51, ALogP 2.88, HBA 9, HBD 1, PSA 117.16, QED 0.6
Compound (SMILES): Cc1c2c(nn1-c1nnc(-c3ccc(OC(C)C)c(C#N)c3)s1)CCN(CCC(=O)O)C2
InChIKey: RTYLWBBVJYIXHG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in RBL cells by [35S]GTP-gammaS accumulation assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 452.54, ALogP 3.19, HBA 9, HBD 1, PSA 117.16, QED 0.58
Compound (SMILES): CC(C)Oc1ccc(-c2nnc(-n3ncc4c3CCN(CCC(=O)O)C4)s2)cc1Cl
InChIKey: CZXYOOLBXQXLHT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in RBL cells by [35S]GTP-gammaS accumulation assay
Measurement: EC50 > 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 447.95, ALogP 3.66, HBA 8, HBD 1, PSA 93.37, QED 0.59
Compound (SMILES): CC(C)Oc1ccc(-c2nnc(-n3cc4c(n3)CCN(CCCC(=O)O)C4)s2)cc1Cl
InChIKey: MBVCAMOXZVFSHW-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in RBL cells by [35S]GTP-gammaS accumulation assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 461.98, ALogP 4.05, HBA 8, HBD 1, PSA 93.37, QED 0.54
Compound (SMILES): CC(C)Oc1ccc(-c2nnc(-n3cc4c(n3)CCN(CCCC(=O)O)C4)s2)cc1C#N
InChIKey: AJQXCRUBFZGHDL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO-K1 EDG1 cells by beta-arrestin recruitment assay
Measurement: EC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 452.54, ALogP 3.27, HBA 9, HBD 1, PSA 117.16, QED 0.55
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1N(C)S(=O)(=O)c1ccccc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: ZDXQEMFRKWBVEE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced (45)Ca2+ uptake after 5 mins by liquid scintillation counting analysis
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 588.61, ALogP 3.86, HBA 6, HBD 2, PSA 125.54, QED 0.37
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1N(C(C)C)S(=O)(=O)c1ccccc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: XRGZRUMOLSIIBD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced (45)Ca2+ uptake after 5 mins by liquid scintillation counting analysis
Measurement: Ki = 27.6 nM (pChEMBL 7.559999942779541)
Descriptors: MW 616.66, ALogP 4.63, HBA 6, HBD 2, PSA 125.54, QED 0.32
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1N(c1ccccc1)S(=O)(=O)c1ccccc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: OJJWHKGWQZJHPO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced (45)Ca2+ uptake after 5 mins by liquid scintillation counting analysis
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 650.68, ALogP 5.56, HBA 6, HBD 2, PSA 125.54, QED 0.22
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1N(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: IRVXNAGLDWULOL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced (45)Ca2+ uptake after 5 mins by liquid scintillation counting analysis
Measurement: Ki = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 668.67, ALogP 5.7, HBA 6, HBD 2, PSA 125.54, QED 0.21
Compound (SMILES): O=C1COc2ccccc2C2CC(c3ccccc3Cl)=NN12
InChIKey: PEWQBGCJZFODNM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human microsomal MAO-B expressed in baculovirus-infected insect cells using p-tyramine as substrate assessed as H2O2 production pretreated for 15 mins followed by addition of Amplex Red, horseradish peroxidase and substrate measured for 15 mins by fluorimetric method
Measurement: IC50 = 1321 nM (pChEMBL 5.880000114440918)
Descriptors: MW 312.76, ALogP 3.41, HBA 3, HBD 0, PSA 41.9, QED 0.81
Compound (SMILES): O=C(N[C@@H](CCCCNC1CC1c1ccccc1)C(=O)NCc1ccccc1)c1ccc(-c2ccccc2)cc1
InChIKey: CEVVHHOKZMIXGC-OMYKBPHGSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B expressed in baculovirus infected BTI insect cells using (4S)-4,5-dihydro-2-(6-hydroxybenzothiazolyl)-4-thiazolecarboxylic acid incubated for 60 mins by fluorescence method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 531.7, ALogP 6.08, HBA 3, HBD 3, PSA 70.23, QED 0.18
Compound (SMILES): O=C(N[C@@H](CCCCNC1CC1c1ccccc1)C(=O)NCc1ccc(Cl)cc1)c1ccc(-c2ccccc2)cc1
InChIKey: VYCWLZJQGMLJOM-OMYKBPHGSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI insect cells using luminogenic MAO substrate incubated for 1 hr by luciferin-based luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 566.15, ALogP 6.74, HBA 3, HBD 3, PSA 70.23, QED 0.16
Compound (SMILES): O=C(N[C@@H](CCCCNC1CC1c1ccccc1)C(=O)NCc1cccc(C(F)(F)F)c1)c1ccc(-c2ccccc2)cc1
InChIKey: SVRXJVGEJNTFDZ-OMYKBPHGSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human LSD1 using H3K4 peptide as substrate by peroxidase-coupled assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 599.7, ALogP 7.1, HBA 3, HBD 3, PSA 70.23, QED 0.14
Compound (SMILES): CN(C)Cc1cc(C(=O)N[C@@H]2CCc3ccc(Oc4ccnc5c4CCC(=O)N5)cc3C2)cc(C(F)(F)F)c1.Cl.Cl
InChIKey: YNGUNYCTDBRLGQ-GJICFQLNSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human A375 cell line assessed as inhibition of ERK phosphorylation for 3 hrs with compound by ELISA
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 538.57, ALogP 5.13, HBA 5, HBD 2, PSA 83.56, QED 0.46
Compound (SMILES): O=C1CCc2c(Oc3ccc4c(c3)C[C@H](NC(=O)c3cccc(C(F)(F)F)c3)CC4)ccnc2N1
InChIKey: VWDIIVROCTXOMH-LJQANCHMSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human A375 cell line assessed as inhibition of ERK phosphorylation for 3 hrs with compound by ELISA
Measurement: IC50 = 487 nM (pChEMBL 6.309999942779541)
Descriptors: MW 481.47, ALogP 5.06, HBA 4, HBD 2, PSA 80.32, QED 0.55
Compound (SMILES): CNCc1cc(C(=O)N[C@@H]2CCc3ccc(Oc4ccnc5c4CCC(=O)N5)cc3C2)cc(C(F)(F)F)c1.Cl.Cl
InChIKey: HKTUVWLGNTVHIH-GHVWMZMZSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human A375 cell line assessed as inhibition of ERK phosphorylation for 3 hrs with compound by ELISA
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 524.54, ALogP 4.78, HBA 5, HBD 3, PSA 92.35, QED 0.43
Compound (SMILES): CCNCc1cc(C(=O)N[C@@H]2CCc3ccc(Oc4ccnc5c4CCC(=O)N5)cc3C2)cc(C(F)(F)F)c1.Cl.Cl
InChIKey: PEOJMACLKYXLPT-GJICFQLNSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human A375 cell line assessed as inhibition of ERK phosphorylation for 3 hrs with compound by ELISA
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 538.57, ALogP 5.17, HBA 5, HBD 3, PSA 92.35, QED 0.39
Compound (SMILES): O=c1oc2cc(OCc3ccc(Cl)cc3)ccc2s1
InChIKey: YRUMBRXBURXLBX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Competition inhibition of recombinant human MAO-A pretreated with compound for 15 mins followed by addition of 50 uM kynuramine as substrate by Lineweaver-Burk plot method
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 292.74, ALogP 4.09, HBA 4, HBD 0, PSA 39.44, QED 0.73
Compound (SMILES): COc1cc(OC)c2c(=O)cc(N3CCN(CCc4ccc([N+](=O)[O-])cc4)CC3)oc2c1
InChIKey: GUOUAMXYOJDXCN-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human MCF7/Topo cells by Hoechst 33342 assay
Measurement: IC50 = 36900 nM (pChEMBL 4.429999828338623)
Descriptors: MW 439.47, ALogP 3.08, HBA 8, HBD 0, PSA 98.29, QED 0.41
Compound (SMILES): COc1cc(OC)c2c(=O)cc(N3CCN(Cc4ccc(F)c(F)c4)CC3)oc2c1
InChIKey: XOOYSFGSNQUGFW-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human MCF7/Topo cells by Hoechst 33342 assay
Measurement: IC50 = 66600 nM (pChEMBL 4.179999828338623)
Descriptors: MW 416.42, ALogP 3.41, HBA 6, HBD 0, PSA 55.15, QED 0.64
Compound (SMILES): COc1cc(OC)c2c(=O)cc(N3CCN(Cc4cccc([N+](=O)[O-])c4)CC3)oc2c1
InChIKey: QIQXLKWHDJYWCH-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human MCF7/Topo cells by Hoechst 33342 assay
Measurement: IC50 = 38200 nM (pChEMBL 4.420000076293945)
Descriptors: MW 425.44, ALogP 3.04, HBA 8, HBD 0, PSA 98.29, QED 0.44
Compound (SMILES): COC(=O)c1ccc(CN2CCN(c3cc(=O)c4c(OC)cc(OC)cc4o3)CC2)cc1
InChIKey: HANSEPRZPQCWFR-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human MCF7/Topo cells by Hoechst 33342 assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 438.48, ALogP 2.92, HBA 8, HBD 0, PSA 81.45, QED 0.54
Compound (SMILES): COc1cc(OC)c2c(=O)cc(N3CCN(Cc4ccc(C#N)cc4)CC3)oc2c1
InChIKey: VYJOKCBNDLDJEC-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human MCF7/Topo cells by Hoechst 33342 assay
Measurement: IC50 = 99700 nM (pChEMBL 4)
Descriptors: MW 405.45, ALogP 3, HBA 7, HBD 0, PSA 78.94, QED 0.65
Compound (SMILES): COc1cc(OC)c2c(=O)cc(N3CCN(Cc4ccccc4[N+](=O)[O-])CC3)oc2c1
InChIKey: RFXSZHBPXJRMRH-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human MCF7/Topo cells by Hoechst 33342 assay
Measurement: IC50 = 37600 nM (pChEMBL 4.420000076293945)
Descriptors: MW 425.44, ALogP 3.04, HBA 8, HBD 0, PSA 98.29, QED 0.44
Compound (SMILES): COc1cc(OC)c2c(=O)cc(N3CCN(Cc4ccc(C(F)(F)F)cc4)CC3)oc2c1
InChIKey: ASDVBWDRBPIGEL-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human MCF7/Topo cells by Hoechst 33342 assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 448.44, ALogP 4.15, HBA 6, HBD 0, PSA 55.15, QED 0.58
Compound (SMILES): COc1cc(OC)c2c(=O)cc(N3CCN(Cc4ccc(SC(F)(F)F)cc4)CC3)oc2c1
InChIKey: NMYZIYGOQKSRJI-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human MCF7/Topo cells by Hoechst 33342 assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 480.51, ALogP 4.74, HBA 7, HBD 0, PSA 55.15, QED 0.47
Compound (SMILES): COc1cc(OC)c2c(=O)cc(N3CCN(Cc4ccc(S(=O)(=O)C(F)(F)F)cc4)CC3)oc2c1
InChIKey: OVGSLFQBPOHANJ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human MCF7/Topo cells by Hoechst 33342 assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 512.51, ALogP 3.43, HBA 8, HBD 0, PSA 89.29, QED 0.5
Compound (SMILES): Cl.Cl.NCc1cc(C(=O)N[C@@H]2CCc3ccc(Oc4ccnc5c4CCC(=O)N5)cc3C2)cc(C(F)(F)F)c1
InChIKey: LWVGDBMVZYRODI-FAVHNTAZSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human A375 cell line assessed as inhibition of ERK phosphorylation for 3 hrs with compound by ELISA
Measurement: IC50 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 510.52, ALogP 4.52, HBA 5, HBD 3, PSA 106.34, QED 0.47
Compound (SMILES): CC(C)(N)c1cc(C(=O)N[C@@H]2CCc3ccc(Oc4ccnc5c4CCC(=O)N5)cc3C2)cc(C(F)(F)F)c1.Cl.Cl
InChIKey: DNMWHXHMDZCGEX-GHVWMZMZSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human A375 cell line assessed as inhibition of ERK phosphorylation for 3 hrs with compound by ELISA
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 538.57, ALogP 5.26, HBA 5, HBD 3, PSA 106.34, QED 0.41
Compound (SMILES): Cl.Cl.NC1(c2cc(C(=O)N[C@@H]3CCc4ccc(Oc5ccnc6c5CCC(=O)N6)cc4C3)cc(C(F)(F)F)c2)CCC1
InChIKey: QWYNJGPOKODWOW-GJICFQLNSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human A375 cell line assessed as inhibition of ERK phosphorylation for 3 hrs with compound by ELISA
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 550.58, ALogP 5.4, HBA 5, HBD 3, PSA 106.34, QED 0.39
Compound (SMILES): Cl.N[C@H](CO)c1cc(C(=O)N[C@@H]2CCc3ccc(Oc4ccnc5c4CCC(=O)N5)cc3C2)cc(C(F)(F)F)c1
InChIKey: HPOLRKQDHHIYBD-KFWGXXPESA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human A375 cell line assessed as inhibition of ERK phosphorylation for 3 hrs with compound by ELISA
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 540.54, ALogP 4.06, HBA 6, HBD 4, PSA 126.57, QED 0.37
Compound (SMILES): Cl.Cl.O=C1CCc2c(Oc3ccc4c(c3)C[C@H](NC(=O)c3cc(C(F)(F)F)cc(C5(O)CNC5)c3)CC4)ccnc2N1
InChIKey: ZLLIDYXIKGEGQI-GHVWMZMZSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human A375 cell line assessed as inhibition of ERK phosphorylation for 3 hrs with compound by ELISA
Measurement: IC50 = 854 nM (pChEMBL 6.070000171661377)
Descriptors: MW 552.55, ALogP 3.86, HBA 6, HBD 4, PSA 112.58, QED 0.38
Compound (SMILES): O=C1CCc2c(Oc3ccc4c(c3)C[C@H](NC(=O)c3cc(CN5CCOCC5CO)cc(C(F)(F)F)c3)CC4)ccnc2N1
InChIKey: PVXTZQASVQOJKV-IKOFQBKESA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human A375 cell line assessed as inhibition of ERK phosphorylation for 3 hrs with compound by ELISA
Measurement: IC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 610.63, ALogP 4.26, HBA 7, HBD 3, PSA 113.02, QED 0.37
Compound (SMILES): O=C1CCc2c(Oc3ccc4c(c3)C[C@H](NC(=O)c3cc(-c5cnc[nH]5)cc(C(F)(F)F)c3)CC4)ccnc2N1
InChIKey: AZGJHEXVDFPTCF-OAQYLSRUSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human A375 cell line assessed as inhibition of ERK phosphorylation for 3 hrs with compound by ELISA
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 547.54, ALogP 5.45, HBA 5, HBD 3, PSA 109, QED 0.31
Compound (SMILES): O=C1CCc2c(Oc3ccc4c(c3)C[C@H](NC(=O)c3cc(-c5cc[nH]n5)cc(C(F)(F)F)c3)CC4)ccnc2N1
InChIKey: QPMHNEWPHATGSK-OAQYLSRUSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human A375 cell line assessed as inhibition of ERK phosphorylation for 3 hrs with compound by ELISA
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 547.54, ALogP 5.45, HBA 5, HBD 3, PSA 109, QED 0.31
Compound (SMILES): Cl.O=C1CCc2c(Oc3ccc4c(c3)C[C@H](NC(=O)c3cc(-c5cn[nH]c5)cc(C(F)(F)F)c3)CC4)ccnc2N1
InChIKey: LUWQBNYXTXXQTG-VZYDHVRKSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human A375 cell line assessed as inhibition of ERK phosphorylation for 3 hrs with compound by ELISA
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 547.54, ALogP 5.45, HBA 5, HBD 3, PSA 109, QED 0.31
Compound (SMILES): Cl.Cl.Cn1cnc(-c2cc(C(=O)N[C@@H]3CCc4ccc(Oc5ccnc6c5CCC(=O)N6)cc4C3)cc(C(F)(F)F)c2)c1
InChIKey: JNPDPRNGEUSPRB-GJICFQLNSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human A375 cell line assessed as inhibition of ERK phosphorylation for 3 hrs with compound by ELISA
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 561.56, ALogP 5.47, HBA 6, HBD 2, PSA 98.14, QED 0.34
Compound (SMILES): Cl.Cn1nccc1-c1cc(C(=O)N[C@@H]2CCc3ccc(Oc4ccnc5c4CCC(=O)N5)cc3C2)cc(C(F)(F)F)c1
InChIKey: QCOWBGMSPURULY-VZYDHVRKSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human A375 cell line assessed as inhibition of ERK phosphorylation for 3 hrs with compound by ELISA
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 561.56, ALogP 5.47, HBA 6, HBD 2, PSA 98.14, QED 0.34
Compound (SMILES): Cl.Cn1cc(-c2cc(C(=O)N[C@@H]3CCc4ccc(Oc5ccnc6c5CCC(=O)N6)cc4C3)cc(C(F)(F)F)c2)cn1
InChIKey: BTMLMFGWUXYUEE-GNAFDRTKSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human A375 cell line assessed as inhibition of ERK phosphorylation for 3 hrs with compound by ELISA
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 561.56, ALogP 5.47, HBA 6, HBD 2, PSA 98.14, QED 0.34
Compound (SMILES): Cl.NOCc1ccc(I)cc1
InChIKey: QKTGWFUBZHRJRK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 249.05, ALogP 1.68, HBA 2, HBD 1, PSA 35.25, QED 0.64
Compound (SMILES): Cl.NOCc1cccc(Cl)c1
InChIKey: PZPCEIVCWGWHCC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 157.6, ALogP 1.73, HBA 2, HBD 1, PSA 35.25, QED 0.66
Compound (SMILES): Cl.NOCc1cccc(Br)c1
InChIKey: UPGPSYLXKUYNEB-UHFFFAOYSA-N
Target: Alanine--glyoxylate aminotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21549
Assay: Inhibition of recombinant wild type His-tagged AGT (unknown origin) expressed in Escherichia coli BL21 assessed as inhibition constant using L-alanine and glyoxylate as a substrate in presence of PLP
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 202.05, ALogP 1.84, HBA 2, HBD 1, PSA 35.25, QED 0.74
Compound (SMILES): COc1cc(OC)c2c(=O)cc(C(=O)N3CCN(CCc4ccc([N+](=O)[O-])cc4)CC3)oc2c1
InChIKey: DFUWIPVIIHVPEV-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human MCF7/Topo cells by Hoechst 33342 assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 467.48, ALogP 2.72, HBA 8, HBD 0, PSA 115.36, QED 0.38
Compound (SMILES): COc1cc(OC)c2c(=O)cc(C(=O)N3CCN(Cc4ccc([N+](=O)[O-])cc4)CC3)oc2c1
InChIKey: MUGONJMNJQCWOC-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human MCF7/Topo cells by Hoechst 33342 assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 453.45, ALogP 2.68, HBA 8, HBD 0, PSA 115.36, QED 0.41
Compound (SMILES): N#Cc1cccc(S(=O)(=O)c2cnc3cc(F)ccc3c2-c2ccc(Cl)cc2)c1
InChIKey: BXQVEFQXOWJFLQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5a expressed in CHO cells assessed as reduction in DHPG-induced cytosolic Ca2+ influx after 10 to 20 mins by fluo-4/AM-dye based fluorometric analysis
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 422.87, ALogP 5.4, HBA 4, HBD 0, PSA 70.82, QED 0.44
Compound (SMILES): Cc1cncn1-c1cc(C(=O)Nc2cccc(CNc3ccc4c(C(=O)N[C@@H](C)C(N)=O)[nH]nc4c3)c2)cc(C(F)(F)F)c1
InChIKey: KCKJDURDBLOYPJ-KRWDZBQOSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of CRAF (unknown origin)
Measurement: IC50 = 38600 nM (pChEMBL 4.409999847412109)
Descriptors: MW 604.59, ALogP 4.54, HBA 7, HBD 5, PSA 159.82, QED 0.17
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CC(F)(F)C[C@H]1c1ncc(-c2ccc(-c3ccc4c(ccc5nc([C@@H]6C[Si](C)(C)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c54)c3)cc2)[nH]1)C(C)C
InChIKey: IHWFCBNZRRITRU-BBACVFHCSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV NS5A in HCV genotype 4a assessed as reduction in viral replication by cell based replicon assay
Measurement: EC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 843.02
Compound (SMILES): COC(=O)N[C@H](C(=O)N1C[Si](C)(C)C[C@H]1c1ncc(-c2ccc(-c3ccc4c(ccc5nc([C@@H]6CC(F)(F)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c54)c3)cc2)[nH]1)C(C)C
InChIKey: KXZBJOSVAGHWQS-BBACVFHCSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV NS5A in HCV genotype 4a assessed as reduction in viral replication by cell based replicon assay
Measurement: EC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 843.02
Compound (SMILES): O=c1nc(N2CCOCC2)oc2c(-c3cccc4c3oc3ccccc34)cccc12
InChIKey: HWOSBFKYMJKNAF-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using EPPLSQEAFADLWKK as substrate by HTRF assay
Measurement: IC50 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 398.42, ALogP 4.59, HBA 6, HBD 0, PSA 68.71, QED 0.43
Compound (SMILES): O=c1nc(N2CCOCC2)oc2c(-c3cccc4c3sc3ccccc34)cccc12
InChIKey: SMMSWOMXOZLOPI-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using EPPLSQEAFADLWKK as substrate by HTRF assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 414.49, ALogP 5.06, HBA 6, HBD 0, PSA 55.57, QED 0.4
Compound (SMILES): O=c1nc(N2CCOCC2)oc2c(-c3cc4ccccc4s3)cccc12
InChIKey: GRUKVISAMVIBMY-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using EPPLSQEAFADLWKK as substrate by HTRF assay
Measurement: IC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 364.43, ALogP 3.91, HBA 6, HBD 0, PSA 55.57, QED 0.54
Compound (SMILES): NS(=O)(=O)c1ccc(-n2c(S)nc3c(Cl)cccc3c2=O)cc1
InChIKey: SSKYDZFFVVWHKT-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 43.9 nM (pChEMBL 7.360000133514404)
Descriptors: MW 367.84, ALogP 1.98, HBA 6, HBD 2, PSA 95.05, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(-n2c(S)nc3cc(Cl)ccc3c2=O)cc1
InChIKey: DWEFAHAEADDLEV-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 367.84, ALogP 1.98, HBA 6, HBD 2, PSA 95.05, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(-n2c(S)nc3ccc(Cl)cc3c2=O)cc1
InChIKey: SODLEAQKNKUJKP-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 34.9 nM (pChEMBL 7.460000038146973)
Descriptors: MW 367.84, ALogP 1.98, HBA 6, HBD 2, PSA 95.05, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(-n2c(S)nc3c(Br)cccc3c2=O)cc1
InChIKey: JRTQRCLIQIVFHR-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 412.29, ALogP 2.08, HBA 6, HBD 2, PSA 95.05, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(-n2c(S)nc3cc(Br)ccc3c2=O)cc1
InChIKey: SPHGSSZXWVOCPT-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 412.29, ALogP 2.08, HBA 6, HBD 2, PSA 95.05, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(-n2c(S)nc3ccc(Br)cc3c2=O)cc1
InChIKey: UHTUNNFNQFDVPM-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 412.29, ALogP 2.08, HBA 6, HBD 2, PSA 95.05, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(-n2c(S)nc3c(I)cccc3c2=O)cc1
InChIKey: HRPSKYKWKISKFI-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 459.29, ALogP 1.93, HBA 6, HBD 2, PSA 95.05, QED 0.35