lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccc(N4CCN(C)CC4)cc3)cc2)nc(N2CCOC[C@H]2C)n1
InChIKey: JODYFYSTHIYITN-DHIUTWEWSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha assessed as PIP3 accumulation after 24 mins by HTRF assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 587.73, ALogP 3.38, HBA 10, HBD 2, PSA 111.22, QED 0.45
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccc(N4CCC(N(C)C)CC4)cc3)cc2)nc(N2CCOC[C@H]2C)n1
InChIKey: CRPBRHLJMIPXTQ-DNQXCXABSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha assessed as PIP3 accumulation after 24 mins by HTRF assay
Measurement: IC50 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 615.78, ALogP 4.16, HBA 10, HBD 2, PSA 111.22, QED 0.4
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccc(CN(C)C)cc3)cc2)nc(N2CCOC[C@H]2C)n1
InChIKey: HJEBTNWYYOYFPM-NHCUHLMSSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha assessed as PIP3 accumulation after 24 mins by HTRF assay
Measurement: IC50 = 413 nM (pChEMBL 6.380000114440918)
Descriptors: MW 546.68, ALogP 3.69, HBA 9, HBD 2, PSA 107.98, QED 0.46
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccc(OCCN(C)C)cc3)cc2)nc(N2CCOC[C@H]2C)n1
InChIKey: VVMPOCLKGFBZER-FGZHOGPDSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha assessed as PIP3 accumulation after 24 mins by HTRF assay
Measurement: IC50 = 314 nM (pChEMBL 6.5)
Descriptors: MW 576.7, ALogP 3.57, HBA 10, HBD 2, PSA 117.21, QED 0.39
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)N4CCN(C)CC4)cc3)cc2)nc(N2CCOC[C@H]2C)n1
InChIKey: PXSMNVPKWLGGBS-DHIUTWEWSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha assessed as PIP3 accumulation after 24 mins by HTRF assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 615.74, ALogP 3.02, HBA 10, HBD 2, PSA 128.29, QED 0.43
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)N4CCC(N(C)C)CC4)cc3)cc2)nc(N2CCOC[C@H]2C)n1
InChIKey: ANWOYUPFMOJPEZ-DNQXCXABSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha assessed as PIP3 accumulation after 24 mins by HTRF assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 643.79, ALogP 3.8, HBA 10, HBD 2, PSA 128.29, QED 0.39
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)N(C)C)cc3)cc2)nc(N2CCOC[C@H]2C)n1
InChIKey: FTGGQWUZBZJPHS-WOJBJXKFSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha assessed as PIP3 accumulation after 24 mins by HTRF assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 560.66, ALogP 3.33, HBA 9, HBD 2, PSA 125.05, QED 0.47
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccc(N4CCN(C)CC4)nc3)cc2)nc(C2CCOCC2)n1
InChIKey: DZZPVIOERIZDNA-OAQYLSRUSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha assessed as PIP3 accumulation after 24 mins by HTRF assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 573.7, ALogP 3.45, HBA 10, HBD 2, PSA 120.87, QED 0.45
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccc(N4CCN(C)CC4)cc3)cc2)nc(C2CCOCC2)n1
InChIKey: LCENFJFNEOFBCJ-JOCHJYFZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha assessed as PIP3 accumulation after 24 mins by HTRF assay
Measurement: IC50 = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 572.71, ALogP 4.05, HBA 9, HBD 2, PSA 107.98, QED 0.45
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccc(N4CCNCC4)cc3)cc2)nc(C2CCOCC2)n1
InChIKey: GYCIIGYCIFEYFA-OAQYLSRUSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha assessed as PIP3 accumulation after 24 mins by HTRF assay
Measurement: IC50 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 558.69, ALogP 3.71, HBA 9, HBD 3, PSA 116.77, QED 0.42
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccc(N4CCC(N(C)C)CC4)cc3)cc2)nc(C2CCOCC2)n1
InChIKey: YHJPQQAQUNHBPK-HSZRJFAPSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha assessed as PIP3 accumulation after 24 mins by HTRF assay
Measurement: IC50 = 402 nM (pChEMBL 6.400000095367432)
Descriptors: MW 600.77, ALogP 4.83, HBA 9, HBD 2, PSA 107.98, QED 0.39
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)N4CCN(C)CC4)cc3)cc2)nc(C2CCOCC2)n1
InChIKey: XACUZCZRNNOQMH-JOCHJYFZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha assessed as PIP3 accumulation after 24 mins by HTRF assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 600.72, ALogP 3.69, HBA 9, HBD 2, PSA 125.05, QED 0.44
Compound (SMILES): CC(C)N1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(C5CCOCC5)nc(N5CCOC[C@H]5C)n4)cc3)cc2)CC1
InChIKey: VYYATPJQKLXUAP-XMMPIXPASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha assessed as PIP3 accumulation after 24 mins by HTRF assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 628.78, ALogP 4.47, HBA 9, HBD 2, PSA 125.05, QED 0.39
Compound (SMILES): CN1CCC(c2[nH]nc(-c3ccc(C(F)(F)F)cc3)c2-c2ccncc2)CC1
InChIKey: XVMHQRZQSNTHKX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of p38beta assessed as gamma-[33P]ATP incorporation by scintillation counting
Measurement: IC50 = 3770 nM (pChEMBL 5.420000076293945)
Descriptors: MW 386.42, ALogP 4.97, HBA 3, HBD 1, PSA 44.81, QED 0.69
Compound (SMILES): CN1CCC(c2[nH]nc(-c3cccc(C(F)(F)F)c3)c2-c2ccncc2)CC1
InChIKey: OCCAGIJVJIBTPH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of p38beta assessed as gamma-[33P]ATP incorporation by scintillation counting
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 386.42, ALogP 4.97, HBA 3, HBD 1, PSA 44.81, QED 0.69
Compound (SMILES): Cc1ccc(-c2n[nH]c(C3CCN(C)CC3)c2-c2ccncc2)cc1
InChIKey: NHAUEEJNXMIPKO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of p38beta assessed as gamma-[33P]ATP incorporation by scintillation counting
Measurement: IC50 = 3070 nM (pChEMBL 5.510000228881836)
Descriptors: MW 332.45, ALogP 4.26, HBA 3, HBD 1, PSA 44.81, QED 0.78
Compound (SMILES): Cc1cccc(-c2n[nH]c(C3CCN(C)CC3)c2-c2ccncc2)c1
InChIKey: YHIXTLKAKCYDJE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of p38beta assessed as gamma-[33P]ATP incorporation by scintillation counting
Measurement: IC50 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 332.45, ALogP 4.26, HBA 3, HBD 1, PSA 44.81, QED 0.78
Compound (SMILES): OCCN1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncc2)CC1
InChIKey: ZINGHIPCXWTDLJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of p38beta assessed as gamma-[33P]ATP incorporation by scintillation counting
Measurement: IC50 = 3390 nM (pChEMBL 5.46999979019165)
Descriptors: MW 382.9, ALogP 3.96, HBA 4, HBD 2, PSA 65.04, QED 0.7
Compound (SMILES): COc1cc(CCCNC(C)=O)ccc1O
InChIKey: YOLSQHAXCLGSKL-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [3H]melatonin from human melatonin MT2 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 223.27, ALogP 1.47, HBA 3, HBD 2, PSA 58.56, QED 0.74
Compound (SMILES): COc1cccc(COc2ccc(CCCNC(C)=O)cc2OC)c1
InChIKey: RFHWEPWAIFIXJW-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [3H]melatonin from human melatonin MT2 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 343.42, ALogP 3.35, HBA 4, HBD 1, PSA 56.79, QED 0.71
Compound (SMILES): CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCNC)cc1)c1ccccc1
InChIKey: MHJBZVSGOZTKRH-IZHYLOQSSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase assessed as reduction in fluorescence intensity preincubated with NADPH regenerating system for 10 mins followed by substrate addition incubated for 60 mins by fluorescence based microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.5, ALogP 5.36, HBA 3, HBD 2, PSA 41.49, QED 0.41
Compound (SMILES): Cc1cncc(CC2=C(CCN(C)C)Cc3ccccc32)n1
InChIKey: IVVSQFRLZUQKBC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity at M1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 293.41, ALogP 3.29, HBA 3, HBD 0, PSA 29.02, QED 0.85
Compound (SMILES): CCCC[C@H]1N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: ZSNFEMNRWFDMNU-HOTMZDKISA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal sucrase using sucrose as substrate
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 219.28, ALogP -1.41, HBA 5, HBD 5, PSA 92.95, QED 0.4
Compound (SMILES): Cn1c(=O)c(-c2cc(C(=O)NC3CC3)ccc2Cl)cc2cnn(-c3c(F)cccc3F)c21
InChIKey: SBVVPLRDGQGTMO-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of LPS-induced MK2 phosphorylation in human whole blood treated 30 mins before LPS challenge measured after 45 mins by FACS analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 454.86, ALogP 4.22, HBA 5, HBD 1, PSA 68.92, QED 0.5
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](n3cc(-c4ccccc4)nn3)[C@@H](CO)O2)cc1/C=C/Br
InChIKey: DMKMKCDASKTBRN-GBTQTLIESA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human alphaherpesvirus 1
UniProt: Q9QNF7
Assay: Inhibition of HSV1 thymidine kinase assessed as inhibition of [methyl-3H]dThd phosphorylation after 30 mins by scintillation counting
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 460.29, ALogP 1.68, HBA 8, HBD 2, PSA 115.03, QED 0.6
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](n3cc(-c4ccc(Cl)cc4)nn3)[C@@H](CO)O2)cc1/C=C/Br
InChIKey: MNYPSYJHVXNBMF-CGXZTUQUSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human alphaherpesvirus 1
UniProt: Q9QNF7
Assay: Inhibition of HSV1 thymidine kinase assessed as inhibition of [methyl-3H]dThd phosphorylation after 30 mins by scintillation counting
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 494.73, ALogP 2.34, HBA 8, HBD 2, PSA 115.03, QED 0.56
Compound (SMILES): COc1cccc2c1C(=O)CC1(CCN(C(=O)c3ccc4c(C)n[nH]c4c3)CC1)O2
InChIKey: SFTYVWKSSUOPMW-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2 expressed in CHO cells after 1 hr by fluorescence reader
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 405.45, ALogP 3.52, HBA 5, HBD 1, PSA 84.52, QED 0.71
Compound (SMILES): CCc1cc(C(=O)N2CCC3(CC2)CC(=O)c2c(OC)cccc2O3)cc2cn[nH]c12
InChIKey: WNWMBBOWDDUFOF-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2 expressed in CHO cells after 1 hr by fluorescence reader
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 419.48, ALogP 3.77, HBA 5, HBD 1, PSA 84.52, QED 0.7
Compound (SMILES): COc1cccc2c1C(=O)CC1(CCN(C(=O)c3cc(C)c4[nH]nc(C)c4c3)CC1)O2
InChIKey: SFQNJYPSTQRBCJ-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2 expressed in CHO cells after 1 hr by fluorescence reader
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 419.48, ALogP 3.83, HBA 5, HBD 1, PSA 84.52, QED 0.68
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(-c3cccc(O)n3)cc2)n1
InChIKey: CQGYWEOGNSVKSP-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS-3 expressed in HEK293 cells coexpressing AEQ over 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 349.48, ALogP 4.94, HBA 3, HBD 2, PSA 61.8, QED 0.63
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(-c3cccc(N)n3)cc2)n1
InChIKey: CDWIMKPECRQBRI-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS-3 expressed in HEK293 cells coexpressing AEQ over 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 348.49, ALogP 4.82, HBA 3, HBD 2, PSA 67.59, QED 0.64
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(-c3cccc(C#N)n3)cc2)n1
InChIKey: MVQMDJWCPZYYJP-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS-3 expressed in HEK293 cells coexpressing AEQ over 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 358.49, ALogP 5.11, HBA 3, HBD 1, PSA 65.36, QED 0.64
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(-c3ccc(F)cn3)cc2)n1
InChIKey: KYTBMJJCUATLFE-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS-3 expressed in HEK293 cells coexpressing AEQ over 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 351.47, ALogP 5.37, HBA 2, HBD 1, PSA 41.57, QED 0.62
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(-c3ccns3)cc2)n1
InChIKey: GRCKAQPBPSKRBX-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS-3 expressed in HEK293 cells coexpressing AEQ over 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 339.51, ALogP 5.3, HBA 3, HBD 1, PSA 41.57, QED 0.63
Compound (SMILES): C=CC(=O)Nc1ccc2nccc(Nc3cccc(Br)c3)c2c1
InChIKey: LOJBBIAOHTVLEF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR Leu858Arg and Thr790Met mutant by HTRF assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 368.23, ALogP 4.87, HBA 3, HBD 2, PSA 54.02, QED 0.65
Compound (SMILES): CCC(=O)Nc1ccc2nccc(Nc3cccc(Br)c3)c2c1
InChIKey: UATWOAYHIISFBR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR Leu858Arg mutant by HTRF assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 370.25, ALogP 5.09, HBA 3, HBD 2, PSA 54.02, QED 0.67
Compound (SMILES): Nc1cccc(Cn2c(-c3ccc(Nc4cncnc4)cc3)ccc2-c2ccccc2Cl)n1
InChIKey: CMRVVFISLQYZNR-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed CHO cells by FRET assay
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 452.95, ALogP 6.03, HBA 6, HBD 2, PSA 81.65, QED 0.33
Compound (SMILES): CCCCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2ccc(OCCO)c(N)n2)cc1
InChIKey: PDJLJWDUNPWSBA-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed CHO cells by FRET assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 506.05, ALogP 6.44, HBA 6, HBD 2, PSA 82.53, QED 0.22
Compound (SMILES): CCCCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2ccc(NCCO)c(N)n2)cc1
InChIKey: JUOGTZUVNDFPCE-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 by FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 505.06, ALogP 6.47, HBA 6, HBD 3, PSA 85.33, QED 0.19
Compound (SMILES): COCCN1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncc2)CC1
InChIKey: YWQKKXCQKRAICT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of p38beta assessed as gamma-[33P]ATP incorporation by scintillation counting
Measurement: IC50 = 6720 nM (pChEMBL 5.170000076293945)
Descriptors: MW 396.92, ALogP 4.62, HBA 4, HBD 1, PSA 54.04, QED 0.66
Compound (SMILES): COCCCN1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncc2)CC1
InChIKey: WLBLFYZQNPYCCQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of p38beta assessed as gamma-[33P]ATP incorporation by scintillation counting
Measurement: IC50 = 6550 nM (pChEMBL 5.179999828338623)
Descriptors: MW 410.95, ALogP 5.01, HBA 4, HBD 1, PSA 54.04, QED 0.56
Compound (SMILES): NS(=O)(=O)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncc2)CC1
InChIKey: KQAVUCRLPGIYGA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of p38beta assessed as gamma-[33P]ATP incorporation by scintillation counting
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 417.92, ALogP 3.18, HBA 4, HBD 2, PSA 104.97, QED 0.68
Compound (SMILES): CS(=O)(=O)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncc2)CC1
InChIKey: PDHAKQLCRAEXKE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of p38beta assessed as gamma-[33P]ATP incorporation by scintillation counting
Measurement: IC50 = 3530 nM (pChEMBL 5.449999809265137)
Descriptors: MW 416.93, ALogP 3.93, HBA 4, HBD 1, PSA 78.95, QED 0.7
Compound (SMILES): O=C(O)CN1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncc2)CC1
InChIKey: XEQCXVDHGCIQKY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of p38beta assessed as gamma-[33P]ATP incorporation by scintillation counting
Measurement: IC50 = 4340 nM (pChEMBL 5.360000133514404)
Descriptors: MW 396.88, ALogP 4.06, HBA 4, HBD 2, PSA 82.11, QED 0.68
Compound (SMILES): Cc1nccnc1CC1=C(CCN(C)C)Cc2ccccc21
InChIKey: LLKGAHXEIBHUNC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity at M1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 293.41, ALogP 3.29, HBA 3, HBD 0, PSA 29.02, QED 0.85
Compound (SMILES): Cc1cnc(CC2=C(CCN(C)C)Cc3ccccc32)cn1
InChIKey: LCEUDZGEEHIOMS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity at M1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 293.41, ALogP 3.29, HBA 3, HBD 0, PSA 29.02, QED 0.85
Compound (SMILES): COc1nccnc1CC1=C(CCN(C)C)Cc2ccccc21
InChIKey: QKNADAQNYDFJFJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity at M1 receptor
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 309.41, ALogP 2.99, HBA 4, HBD 0, PSA 38.25, QED 0.82
Compound (SMILES): CN(C)CCC1=C(Cc2cccnn2)c2ccccc2C1
InChIKey: JYRXHQCPLUTCMM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity at M1 receptor
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 279.39, ALogP 2.98, HBA 3, HBD 0, PSA 29.02, QED 0.84
Compound (SMILES): CN(C)CCC1=C(Cc2ncccn2)c2ccccc2C1
InChIKey: SNPICWUEPVAZAM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity at M1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 279.39, ALogP 2.98, HBA 3, HBD 0, PSA 29.02, QED 0.84
Compound (SMILES): CCCCCC[C@H]1N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: CNCWFVJLRHKDJX-RMPHRYRLSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal sucrase using sucrose as substrate
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 247.33, ALogP -0.63, HBA 5, HBD 5, PSA 92.95, QED 0.4
Compound (SMILES): CC(=O)N1CCCC1(Cc1ccc(S(C)(=O)=O)cc1)C(=O)OCc1ccccc1
InChIKey: XFXZWVGQXNFWDE-UHFFFAOYSA-N
Target: Solute carrier family 12 member 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63633
Assay: Antagonist activity of rat KCC2 transporter expressed in human SK-Hep cells assessed as inhibition of N-ethylmaleimide-mediated Rb+ influx after 10 mins by atomic absorption spectroscopy
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 415.51, ALogP 2.76, HBA 5, HBD 0, PSA 80.75, QED 0.68
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2cc(F)c(F)cc2F)CC1
InChIKey: FBNCSUZBGQASMG-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Activators of Human Liver Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1751 ]
Measurement: Potency = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 478.47, ALogP 1.57, HBA 6, HBD 0, PSA 93.22, QED 0.62
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1cc2cnn(-c3ccccc3F)c2n(C)c1=O
InChIKey: GYWNOAVEKDTRBQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Binding affinity to Kdr by scintillation proximity assay
Measurement: Kd = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 416.46, ALogP 3.73, HBA 5, HBD 1, PSA 68.92, QED 0.55
Compound (SMILES): COc1cccc2c1C(=O)CC1(CCN(C(=O)c3ccc4[nH]c(C(N)=O)nc4c3)CC1)O2
InChIKey: ZYVJMXHKISGGOQ-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2 expressed in CHO cells after 1 hr by fluorescence reader
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 434.45, ALogP 2.31, HBA 6, HBD 2, PSA 127.61, QED 0.65
Compound (SMILES): COc1cccc2c1C(=O)CC1(CCN(C(=O)c3ccc4[nH]cnc4c3)CC1)O2
InChIKey: KSSPNAZKQNRMKC-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2 expressed in CHO cells after 1 hr by fluorescence reader
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 391.43, ALogP 3.21, HBA 5, HBD 1, PSA 84.52, QED 0.73
Compound (SMILES): COc1cccc2c1C(=O)CC1(CCN(C(=O)c3cc(C)c4[nH]cnc4c3)CC1)O2
InChIKey: NHOXYJIQUZUURO-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2 expressed in CHO cells after 1 hr by fluorescence reader
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 405.45, ALogP 3.52, HBA 5, HBD 1, PSA 84.52, QED 0.71
Compound (SMILES): COc1cccc2c1C(=O)CC1(CCN(C(=O)c3ccc4[nH]c(C)nc4c3)CC1)O2
InChIKey: ODAVZTIHKPRRJE-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2 expressed in CHO cells after 1 hr by fluorescence reader
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 405.45, ALogP 3.52, HBA 5, HBD 1, PSA 84.52, QED 0.71
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(-c3csnn3)cc2)n1
InChIKey: APZIDMYPKSRDGT-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS-3 expressed in HEK293 cells coexpressing AEQ over 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 538 nM (pChEMBL 6.269999980926514)
Descriptors: MW 340.5, ALogP 4.69, HBA 4, HBD 1, PSA 54.46, QED 0.68
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(-c3cnsc3)cc2)n1
InChIKey: WAJFKFSHTYDHTE-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS-3 expressed in HEK293 cells coexpressing AEQ over 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 339.51, ALogP 5.3, HBA 3, HBD 1, PSA 41.57, QED 0.63
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(-c3cnccn3)cc2)n1
InChIKey: WMYBOXWNDQSHHB-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS-3 expressed in HEK293 cells coexpressing AEQ over 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 431 nM (pChEMBL 6.369999885559082)
Descriptors: MW 334.47, ALogP 4.63, HBA 3, HBD 1, PSA 54.46, QED 0.69
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(-n3cccn3)cc2)n1
InChIKey: IHPQVRDFFGMWRN-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS-3 expressed in HEK293 cells coexpressing AEQ over 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 322.46, ALogP 4.36, HBA 3, HBD 1, PSA 46.5, QED 0.7
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(-n3cncn3)cc2)n1
InChIKey: FUZUDDMIKYZEQI-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS-3 expressed in HEK293 cells coexpressing AEQ over 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 323.44, ALogP 3.75, HBA 4, HBD 1, PSA 59.39, QED 0.72
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(-n3ccnn3)cc2)n1
InChIKey: KEVUKBLXWDZLED-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS-3 expressed in HEK293 cells coexpressing AEQ over 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 641 nM (pChEMBL 6.190000057220459)
Descriptors: MW 323.44, ALogP 3.75, HBA 4, HBD 1, PSA 59.39, QED 0.72
Compound (SMILES): CN(C)CCCC(=O)Nc1ccc2nccc(Nc3cccc(Br)c3)c2c1
InChIKey: PHFAEZLTGYDQNR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR Leu858Arg mutant by HTRF assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 427.35, ALogP 5.02, HBA 4, HBD 2, PSA 57.26, QED 0.56
Compound (SMILES): CN(C)CCCC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: QKNUBNZRMFTLIJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR Leu858Arg mutant by HTRF assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 428.33, ALogP 4.42, HBA 5, HBD 2, PSA 70.15, QED 0.58
Compound (SMILES): C#Cc1cccc(Nc2ccnc3cc(OCCOC)c(OCCOC)cc23)c1
InChIKey: ZQYQKUIFZATHRG-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding affinity to wild-type human partial length GAK (G13 to Y338 residues) expressed in bacterial expression system by Kinomescan method
Measurement: Kd = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 392.46, ALogP 4.01, HBA 6, HBD 1, PSA 61.84, QED 0.42
Compound (SMILES): CCCCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2ccc(NCCCO)c(N)n2)cc1
InChIKey: PBMMEMHFZBWZEJ-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 by FRET assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 519.09, ALogP 6.86, HBA 6, HBD 3, PSA 85.33, QED 0.17
Compound (SMILES): Nc1nc(Cn2c(-c3ccc(Oc4cncnc4)cc3)ccc2-c2ccccc2Cl)ccc1OCCO
InChIKey: BWTCKKGQSUGPNA-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed CHO cells by FRET assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 513.99, ALogP 5.45, HBA 8, HBD 2, PSA 108.31, QED 0.27
Compound (SMILES): Nc1nc(Cn2c(-c3ccc(Oc4cncnc4)cc3)ccc2-c2ccccc2Cl)ccc1NCCO
InChIKey: OBJNEXKJNRYAJJ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed CHO cells by FRET assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 513, ALogP 5.49, HBA 8, HBD 3, PSA 111.11, QED 0.24
Compound (SMILES): CC(=O)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncc2)CC1
InChIKey: VCXWHUFKKZDTOJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of p38beta assessed as gamma-[33P]ATP incorporation by scintillation counting
Measurement: IC50 = 3130 nM (pChEMBL 5.5)
Descriptors: MW 380.88, ALogP 4.52, HBA 3, HBD 1, PSA 61.88, QED 0.73
Compound (SMILES): O=C(CO)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncc2)CC1
InChIKey: FOAIHZWTVRCBAT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of p38beta assessed as gamma-[33P]ATP incorporation by scintillation counting
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 396.88, ALogP 3.49, HBA 4, HBD 2, PSA 82.11, QED 0.71
Compound (SMILES): COCC(=O)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncc2)CC1
InChIKey: DMSZROMUVZKINV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of p38beta assessed as gamma-[33P]ATP incorporation by scintillation counting
Measurement: IC50 = 3450 nM (pChEMBL 5.460000038146973)
Descriptors: MW 410.91, ALogP 4.14, HBA 4, HBD 1, PSA 71.11, QED 0.69
Compound (SMILES): CN(C)CC(=O)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncc2)CC1
InChIKey: AJSYPQYHRHMICL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of p38beta assessed as gamma-[33P]ATP incorporation by scintillation counting
Measurement: IC50 = 6720 nM (pChEMBL 5.170000076293945)
Descriptors: MW 423.95, ALogP 4.06, HBA 4, HBD 1, PSA 65.12, QED 0.67
Compound (SMILES): CN1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1
InChIKey: WYWOBCJMDNZHAV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of p38beta assessed as gamma-[33P]ATP incorporation by scintillation counting
Measurement: IC50 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 353.86, ALogP 4, HBA 4, HBD 1, PSA 57.7, QED 0.77
Compound (SMILES): COc1nccnc1[C@H](C)C1=C(CCN(C)C)Cc2ccccc21
InChIKey: VNNFGZRIODMCIW-CQSZACIVSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity at M1 receptor
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 323.44, ALogP 3.55, HBA 4, HBD 0, PSA 38.25, QED 0.81
Compound (SMILES): C[C@H](C1=C(CCN(C)C)Cc2ccccc21)c1nccs1
InChIKey: DTQWVENQVGQFAP-CYBMUJFWSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity at M1 receptor
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 298.46, ALogP 4.21, HBA 3, HBD 0, PSA 16.13, QED 0.82
Compound (SMILES): Cc1csc([C@H](C)C2=C(CCN(C)C)Cc3ccccc32)n1
InChIKey: SQDIKQKCDLMHCF-CQSZACIVSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity at M1 receptor
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 312.48, ALogP 4.52, HBA 3, HBD 0, PSA 16.13, QED 0.81
Compound (SMILES): Cc1ccc2c(c1)CC(CCN(C)C)=C2Cc1cnccn1
InChIKey: CZXWYWSRENNIBD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity at M1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 293.41, ALogP 3.29, HBA 3, HBD 0, PSA 29.02, QED 0.85
Compound (SMILES): COc1ccc2c(c1)CC(CCN(C)C)=C2Cc1cnccn1
InChIKey: VWGHJDXVTAUEQY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity at M1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 309.41, ALogP 2.99, HBA 4, HBD 0, PSA 38.25, QED 0.82
Compound (SMILES): CN(C)CCC1=C(Cc2cnccn2)c2ccc(Cl)cc2C1
InChIKey: UUEDQZRCAVWNIH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity at M1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 313.83, ALogP 3.63, HBA 3, HBD 0, PSA 29.02, QED 0.84
Compound (SMILES): CCc1nc(CN2CCN(c3cncc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)c(C)[nH]1
InChIKey: YUZYLRYHIULMSV-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp6-GnRH from human recombinant GNRH receptor by scintillation counting
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 457.63, ALogP 4.84, HBA 5, HBD 2, PSA 76.73, QED 0.45
Compound (SMILES): CCc1nc(CN2CCN(c3cccn4cc(-c5ccc(C(C)(C)C)cc5)nc34)CC2)c(C)[nH]1
InChIKey: QMCIWSPCULJWEO-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp6-GnRH from human recombinant GNRH receptor by scintillation counting
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 456.64, ALogP 5.21, HBA 5, HBD 1, PSA 52.46, QED 0.45
Compound (SMILES): N[C@H](CCP(=O)(O)CCC(=O)O)C(=O)O
InChIKey: CIOKCIBFBZYLCA-RXMQYKEDSA-N
Target: Metabotropic glutamate receptor 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35349
Assay: Agonist activity at rat mGlu6 receptor expressed in HEK293 cells co-transfected with G-protein alpha and EAAC1 assessed as increase in intracellular inositol phosphate accumulation after 1 hr by scintillation counting
Measurement: EC50 = 99000 nM (pChEMBL 4)
Descriptors: MW 239.16, ALogP -0.47, HBA 4, HBD 4, PSA 137.92, QED 0.44
Compound (SMILES): NC(CCP(=O)(O)CCC(=O)O)C(=O)O
InChIKey: CIOKCIBFBZYLCA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35349
Assay: Agonist activity at rat mGlu6 receptor expressed in HEK293 cells co-transfected with G-protein alpha and EAAC1 assessed as increase in intracellular inositol phosphate accumulation after 1 hr by scintillation counting
Measurement: EC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 239.16, ALogP -0.47, HBA 4, HBD 4, PSA 137.92, QED 0.44
Compound (SMILES): N[C@@H](CCP(=O)(O)CCC(=O)O)C(=O)O
InChIKey: CIOKCIBFBZYLCA-YFKPBYRVSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: Agonist activity at mGlu8 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as [3H]inositol phosphate accumulation after 30 mins by scintillation and luminescence counting method
Measurement: EC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 239.16, ALogP -0.47, HBA 4, HBD 4, PSA 137.92, QED 0.44
Compound (SMILES): N[C@@H](CCP(=O)(O)CC(=O)O)C(=O)O
InChIKey: QNZCMPXFRMGKRU-BYPYZUCNSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Agonist activity at rat mGlu4 receptor expressed in HEK293 cells co-transfected with G-protein alpha and EAAC1 assessed as increase in intracellular inositol phosphate accumulation after 1 hr by scintillation counting
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 225.14, ALogP -0.86, HBA 4, HBD 4, PSA 137.92, QED 0.43
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN([C@@H]2CCCC[C@H]2O)CC1
InChIKey: DLVFFQFYLIFWPT-IAGOWNOFSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62666
Assay: Displacement of (-)-[3H]vesamicol from rat VAChT expressed in PC12 cell membranes incubated for 2 hrs by liquid scintillation counting based competitive radioligand binding assay
Measurement: Ki = 3239 nM (pChEMBL 5.489999771118164)
Descriptors: MW 305.39, ALogP 3.02, HBA 3, HBD 1, PSA 40.54, QED 0.87
Compound (SMILES): COc1cccc2c1C(=O)CC1(CCN(C(=O)c3ccc4[nH]nnc4c3)CC1)O2
InChIKey: HCPRJOJWNSYFOP-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2 expressed in CHO cells after 1 hr by fluorescence reader
Measurement: IC50 = 505 nM (pChEMBL 6.300000190734863)
Descriptors: MW 392.42, ALogP 2.61, HBA 6, HBD 1, PSA 97.41, QED 0.72
Compound (SMILES): CNC(=O)c1cc2cc(C(=O)N3CCC4(CC3)CC(=O)c3c(OC)cccc3O4)ccc2[nH]1
InChIKey: IVNARABLOZHGRS-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2 expressed in CHO cells after 1 hr by fluorescence reader
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 447.49, ALogP 3.18, HBA 5, HBD 2, PSA 100.73, QED 0.64
Compound (SMILES): COc1cccc2c1C(=O)CC1(CCN(C(=O)c3cc(C)c4[nH]c(C(N)=O)cc4c3)CC1)O2
InChIKey: GQTIMACHULFKBL-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2 expressed in CHO cells after 1 hr by fluorescence reader
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 447.49, ALogP 3.22, HBA 5, HBD 2, PSA 114.72, QED 0.64
Compound (SMILES): COc1cccc2c1C(=O)CC1(CCN(C(=O)c3ccc4[nH]c(-c5ccccc5)nc4c3)CC1)O2
InChIKey: NJMOIBQTBYWGGX-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2 expressed in CHO cells after 1 hr by fluorescence reader
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 467.53, ALogP 4.88, HBA 5, HBD 1, PSA 84.52, QED 0.46
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(-n3ncnn3)cc2)n1
InChIKey: GMVHACDFLPWRML-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS-3 expressed in HEK293 cells coexpressing AEQ over 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 422 nM (pChEMBL 6.380000114440918)
Descriptors: MW 324.43, ALogP 3.15, HBA 5, HBD 1, PSA 72.28, QED 0.72
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(N3CCCCC3)cc2)n1
InChIKey: OMPTWLRWWRWONS-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS-3 expressed in HEK293 cells coexpressing AEQ over 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 339.53, ALogP 5.16, HBA 2, HBD 1, PSA 31.92, QED 0.75
Compound (SMILES): C#Cc1cccc(Nc2ccnc3cc(OC)c(OC)cc23)c1
InChIKey: WMAOMQUWVSXRPR-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding affinity to wild-type human partial length GAK (G13 to Y338 residues) expressed in bacterial expression system by Kinomescan method
Measurement: Kd = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 304.35, ALogP 3.98, HBA 4, HBD 1, PSA 43.38, QED 0.74
Compound (SMILES): OCCN1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1
InChIKey: HMORDCLVSQCEPB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of p38beta assessed as gamma-[33P]ATP incorporation by scintillation counting
Measurement: IC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 383.88, ALogP 3.36, HBA 5, HBD 2, PSA 77.93, QED 0.71
Compound (SMILES): CC(C)(CO)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1
InChIKey: KPWMQBPJZXGXJB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of p38beta assessed as gamma-[33P]ATP incorporation by scintillation counting
Measurement: IC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 411.94, ALogP 4.14, HBA 5, HBD 2, PSA 77.93, QED 0.66
Compound (SMILES): CC(C)(O)CN1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1
InChIKey: IFPKSZLFAROIEX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of p38beta assessed as gamma-[33P]ATP incorporation by scintillation counting
Measurement: IC50 = 9780 nM (pChEMBL 5.010000228881836)
Descriptors: MW 411.94, ALogP 4.14, HBA 5, HBD 2, PSA 77.93, QED 0.66
Compound (SMILES): Clc1ccc(-c2n[nH]c(C3CCN(C4CCOC4)CC3)c2-c2ccncn2)cc1
InChIKey: TYOFBPUAMABHNL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of p38beta assessed as gamma-[33P]ATP incorporation by scintillation counting
Measurement: IC50 = 7410 nM (pChEMBL 5.130000114440918)
Descriptors: MW 409.92, ALogP 4.16, HBA 5, HBD 1, PSA 66.93, QED 0.7
Compound (SMILES): Clc1ccc(-c2n[nH]c(C3CCN(C4CCOCC4)CC3)c2-c2ccncn2)cc1
InChIKey: BBLISCCVJUMGGG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of p38beta assessed as gamma-[33P]ATP incorporation by scintillation counting
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 423.95, ALogP 4.55, HBA 5, HBD 1, PSA 66.93, QED 0.67
Compound (SMILES): CN(C)CCC1=C(Cc2cnccn2)c2ccc(F)cc2C1
InChIKey: UHPLDFSEISHDBD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity at M1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 297.38, ALogP 3.12, HBA 3, HBD 0, PSA 29.02, QED 0.85
Compound (SMILES): COc1nccnc1CC1=C(CCN(C)C)Cc2cc(Cl)ccc21
InChIKey: NRNPLYWFPSCQAF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity at M1 receptor
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 343.86, ALogP 3.64, HBA 4, HBD 0, PSA 38.25, QED 0.8
Compound (SMILES): COc1nccnc1CC1=C(CCN(C)C)Cc2cc(F)ccc21
InChIKey: HPVUAGMZZRSSHI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity at M1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 327.4, ALogP 3.13, HBA 4, HBD 0, PSA 38.25, QED 0.82
Compound (SMILES): CN(C)CCC1=C(Cc2cccnn2)c2ccc(Cl)cc2C1
InChIKey: RJAXVZUSTIFVGP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity at M1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 313.83, ALogP 3.63, HBA 3, HBD 0, PSA 29.02, QED 0.84
Compound (SMILES): CN(C)CCC1=C(Cc2cccnn2)c2ccc(F)cc2C1
InChIKey: YVEWHDHDFNFTCD-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 297.38, ALogP 3.12, HBA 3, HBD 0, PSA 29.02, QED 0.85
Compound (SMILES): Cc1ccc2c(c1)CC(CCN(C)C)=C2[C@@H](C)c1cnccn1
InChIKey: OWMBYQVIMDTSAW-HNNXBMFYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity at M1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 307.44, ALogP 3.85, HBA 3, HBD 0, PSA 29.02, QED 0.84
Compound (SMILES): CCn1cnc(CN2CCN(c3cccn4cc(-c5ccc(C(C)(C)C)cc5)nc34)CC2)c1C
InChIKey: XOVVOPXYEWLASI-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Displacement of [125I]D-Trp6-GnRH from rat recombinant GNRH receptor by scintillation counting
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 456.64, ALogP 5.15, HBA 6, HBD 0, PSA 41.6, QED 0.42
Compound (SMILES): NCc1ccccc1CN(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21
InChIKey: KOUKIXMZFKLIHI-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CEM-CCRF cells assessed as inhibition of SDF-1-induced calcium flux
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 397.53, ALogP 4.5, HBA 4, HBD 2, PSA 70.83, QED 0.5
Compound (SMILES): CSc1nn2c3c(cnc2c1S(=O)(=O)c1ccccc1)CCC3
InChIKey: HNKMZOVFZLBOBK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5HT6 receptor in HEK293 cells assessed as inhibition of serotonin-induced cAMP accumulation pretreated for 15 mins before serotonin challenge measured after 30 mins
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 345.45, ALogP 2.77, HBA 6, HBD 0, PSA 64.33, QED 0.68
Compound (SMILES): CSc1nn2c3c(cnc2c1S(=O)(=O)c1ccccc1)CCCC3
InChIKey: GALCAARNDAQXPY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Functional Assay: Compounds of general formulas 1 and 2 were tested for their ability to prevent 5-HT6 receptors activation by serotonin. HEK 293 cells (cells of human embryo's kidney) with artificially expressed 5-HT6 receptor, activation of which by serotonin leads to increasing the concentration of intracellular cAMP were used. The content of intracellular cAMP was determined using reagent kit LANCE cAMP (PerkinElmer) according to the method described by the manufacturer of the kit [http://las.perkinelmer.com/content/Manuals/MAN_LANCEcAMP384KitUser.pdf]. Effectiveness of compounds was estimated by their ability to reduce the content of intracellular cAMP induced by serotonin.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 359.48, ALogP 3.16, HBA 6, HBD 0, PSA 64.33, QED 0.67
Compound (SMILES): CSc1nn2cc3c(nc2c1S(=O)(=O)c1ccccc1)CCCC3
InChIKey: LVYXOTAIHBHCBG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5HT6 receptor in HEK293 cells assessed as inhibition of serotonin-induced cAMP accumulation pretreated for 15 mins before serotonin challenge measured after 30 mins
Measurement: IC50 = 98.5 nM (pChEMBL 7.010000228881836)
Descriptors: MW 359.48, ALogP 3.16, HBA 6, HBD 0, PSA 64.33, QED 0.67
Compound (SMILES): CSc1nn2c3c(c(C)nc2c1S(=O)(=O)c1ccccc1)CCCC3
InChIKey: NQIHLPFBLRKBRZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Functional Assay: Compounds of general formulas 1 and 2 were tested for their ability to prevent 5-HT6 receptors activation by serotonin. HEK 293 cells (cells of human embryo's kidney) with artificially expressed 5-HT6 receptor, activation of which by serotonin leads to increasing the concentration of intracellular cAMP were used. The content of intracellular cAMP was determined using reagent kit LANCE cAMP (PerkinElmer) according to the method described by the manufacturer of the kit [http://las.perkinelmer.com/content/Manuals/MAN_LANCEcAMP384KitUser.pdf]. Effectiveness of compounds was estimated by their ability to reduce the content of intracellular cAMP induced by serotonin.
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 373.5, ALogP 3.47, HBA 6, HBD 0, PSA 64.33, QED 0.66
Compound (SMILES): CSc1nn2c(C)c3c(nc2c1S(=O)(=O)c1ccccc1)CCCC3
InChIKey: WKNMEUSGOJIXHX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5HT6 receptor in HEK293 cells assessed as inhibition of serotonin-induced cAMP accumulation pretreated for 15 mins before serotonin challenge measured after 30 mins
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 373.5, ALogP 3.47, HBA 6, HBD 0, PSA 64.33, QED 0.66