lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): OC[C@H](O)CN1[C@@H](CCc2ccc(OC(F)F)cc2)CCC[C@H]1CCc1ccc(OC(F)F)cc1
InChIKey: JDIYZVAESGYWEP-BHIFYINESA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DA uptake at VMAT2 in rat striatal synaptic vesicles
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 499.55, ALogP 5.03, HBA 5, HBD 2, PSA 62.16, QED 0.38
Compound (SMILES): COc1ccc(F)c(CC[C@H]2CCC[C@@H](CCc3cc(OC)ccc3F)N2)c1
InChIKey: COSNXCDOPUUJFF-KDURUIRLSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DA uptake at VMAT2 in rat striatal synaptic vesicles
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 389.49, ALogP 5.06, HBA 3, HBD 1, PSA 30.49, QED 0.68
Compound (SMILES): COc1ccc(F)c(CC[C@H]2CCC[C@@H](CCc3cc(OC)ccc3F)N2C[C@@H](O)CO)c1
InChIKey: RJEJEHBFIRBMMD-BHIFYINESA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DA uptake at VMAT2 in rat striatal synaptic vesicles
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 463.57, ALogP 4.12, HBA 5, HBD 2, PSA 62.16, QED 0.52
Compound (SMILES): Fc1cc(F)cc(CC[C@H]2CCC[C@@H](CCc3cc(F)cc(F)c3)N2)c1
InChIKey: LHHBKXHRLUHBQZ-OYRHEFFESA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DA uptake at VMAT2 in rat striatal synaptic vesicles
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 365.41, ALogP 5.32, HBA 1, HBD 1, PSA 12.03, QED 0.68
Compound (SMILES): OC[C@H](O)CN1[C@@H](CCc2cc(F)cc(F)c2)CCC[C@H]1CCc1cc(F)cc(F)c1
InChIKey: RRTPLPASSONBOX-TZRRMPRUSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DA uptake at VMAT2 in rat striatal synaptic vesicles
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 439.49, ALogP 4.38, HBA 3, HBD 2, PSA 43.7, QED 0.57
Compound (SMILES): COc1ccc(C[C@H]2CCC[C@@H](Cc3ccc(OC)cc3)N2)cc1
InChIKey: RTSKVABGOLWVIP-KDURUIRLSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DA uptake at VMAT2 in rat striatal synaptic vesicles
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 325.45, ALogP 4, HBA 3, HBD 1, PSA 30.49, QED 0.87
Compound (SMILES): COc1ccc(C[C@H]2CCC[C@@H](Cc3ccc(OC)cc3)N2C[C@@H](O)CO)cc1
InChIKey: ZZXCNZZWIIDXSS-BHIFYINESA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DA uptake at VMAT2 in rat striatal synaptic vesicles
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 399.53, ALogP 3.07, HBA 5, HBD 2, PSA 62.16, QED 0.68
Compound (SMILES): CCOC(=O)Nc1cc(-c2ccc(C)c(NS(C)(=O)=O)c2)nn2c(C)nnc12
InChIKey: UYBRROMMFMPJAN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Binding affinity to human recombinant biotinylated BRD9 compound treated in ammonium acetate buffer by FAC-MS analysis
Measurement: Kd = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 404.45, ALogP 2.35, HBA 8, HBD 2, PSA 127.58, QED 0.67
Compound (SMILES): Cc1nnc2c(NC(=O)OC(C)(C)C)cc(-c3ccccc3)nn12
InChIKey: NEHJFRSLCBCUGH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Binding affinity to human recombinant biotinylated BRD9 compound treated in ammonium acetate buffer by FAC-MS analysis
Measurement: Kd = 8350 nM (pChEMBL 5.079999923706055)
Descriptors: MW 325.37, ALogP 3.45, HBA 6, HBD 1, PSA 81.41, QED 0.78
Compound (SMILES): Clc1cccc(Nc2ccnc3[nH]c4ccc(Br)cc4c23)c1
InChIKey: HRBOFBDIESILOZ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant GST-fused HER2 expressed in baculovirus Sf9 insect cells using poly(Glu,Tyr) as substrate after 60 mins by scintillation counting
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 372.65, ALogP 5.88, HBA 2, HBD 2, PSA 40.71, QED 0.46
Compound (SMILES): O=[N+]([O-])c1cccc(Nc2ccnc3[nH]c4ccc(Br)cc4c23)c1
InChIKey: UGAAWODPRRSBJP-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant GST-fused HER2 expressed in baculovirus Sf9 insect cells using poly(Glu,Tyr) as substrate after 60 mins by scintillation counting
Measurement: IC50 = 8830 nM (pChEMBL 5.050000190734863)
Descriptors: MW 383.2, ALogP 5.13, HBA 4, HBD 2, PSA 83.85, QED 0.38
Compound (SMILES): CC(=O)c1ccc2[nH]c3nccc(Nc4cccc(O)c4)c3c2c1
InChIKey: NMCGNEVSULAXLO-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant GST-fused HER2 expressed in baculovirus Sf9 insect cells using poly(Glu,Tyr) as substrate after 60 mins by scintillation counting
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 317.35, ALogP 4.37, HBA 4, HBD 3, PSA 78.01, QED 0.49
Compound (SMILES): CC(=O)c1ccc2[nH]c3nccc(Nc4cccc([N+](=O)[O-])c4)c3c2c1
InChIKey: VCHPXQWCAXPYAS-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant GST-fused HER2 expressed in baculovirus Sf9 insect cells using poly(Glu,Tyr) as substrate after 60 mins by scintillation counting
Measurement: IC50 = 978 nM (pChEMBL 6.010000228881836)
Descriptors: MW 346.35, ALogP 4.57, HBA 5, HBD 2, PSA 100.92, QED 0.32
Compound (SMILES): CC(=O)c1ccc2[nH]c3nccc(Nc4cccc(N)c4)c3c2c1
InChIKey: UGBJNFSYCKUYJU-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of human recombinant GST-fused Brk expressed in baculovirus Sf9 insect cells using poly(Glu,Tyr) as substrate after 60 mins by scintillation counting
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 316.36, ALogP 4.24, HBA 4, HBD 3, PSA 83.8, QED 0.39
Compound (SMILES): CC(=O)c1ccc2[nH]c3nccc(Nc4cccc(Cl)c4)c3c2c1
InChIKey: AUUINTJCBZOBLI-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant GST-fused HER2 expressed in baculovirus Sf9 insect cells using poly(Glu,Tyr) as substrate after 60 mins by scintillation counting
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 335.79, ALogP 5.32, HBA 3, HBD 2, PSA 57.78, QED 0.5
Compound (SMILES): Cc1ccccc1Nc1ccnc2[nH]c3ccccc3c12
InChIKey: SJQFKWYTPBCICF-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant GST-fused HER2 expressed in baculovirus Sf9 insect cells using poly(Glu,Tyr) as substrate after 60 mins by scintillation counting
Measurement: IC50 = 978 nM (pChEMBL 6.010000228881836)
Descriptors: MW 273.34, ALogP 4.77, HBA 2, HBD 2, PSA 40.71, QED 0.55
Compound (SMILES): Oc1cccc(Nc2ccnc3[nH]c4ccccc4c23)c1
InChIKey: RXPZOSHFGJWSLQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using poly(Glu,Tyr) as substrate after 60 mins by scintillation counting
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 275.31, ALogP 4.17, HBA 3, HBD 3, PSA 60.94, QED 0.51
Compound (SMILES): Clc1cccc(Nc2ccnc3[nH]c4ccccc4c23)c1
InChIKey: CEZMWLPQGCFDGW-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant GST-fused HER2 expressed in baculovirus Sf9 insect cells using poly(Glu,Tyr) as substrate after 60 mins by scintillation counting
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 293.76, ALogP 5.11, HBA 2, HBD 2, PSA 40.71, QED 0.54
Compound (SMILES): Clc1ccc(Nc2ccnc3[nH]c4ccccc4c23)cc1
InChIKey: WDVRZTDWJNHZTE-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant GST-fused HER2 expressed in baculovirus Sf9 insect cells using poly(Glu,Tyr) as substrate after 60 mins by scintillation counting
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 293.76, ALogP 5.11, HBA 2, HBD 2, PSA 40.71, QED 0.54
Compound (SMILES): O=S(=O)(c1ccc2[nH]c3nccc(Nc4cccc(O)c4)c3c2c1)N1CCOCC1
InChIKey: TWJVGFNDTNMECS-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant GST-fused HER2 expressed in baculovirus Sf9 insect cells using poly(Glu,Tyr) as substrate after 60 mins by scintillation counting
Measurement: IC50 = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 424.48, ALogP 3.19, HBA 6, HBD 3, PSA 107.55, QED 0.46
Compound (SMILES): COc1cccc(Nc2ccnc3[nH]c4ccc(S(=O)(=O)N5CCOCC5)cc4c23)c1
InChIKey: IWZKDJIORIJLPV-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant GST-fused HER2 expressed in baculovirus Sf9 insect cells using poly(Glu,Tyr) as substrate after 60 mins by scintillation counting
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 438.51, ALogP 3.49, HBA 6, HBD 2, PSA 96.55, QED 0.5
Compound (SMILES): CCOc1cccc(Nc2ccnc3[nH]c4ccc(S(=O)(=O)N5CCOCC5)cc4c23)c1
InChIKey: PKGIIXGGPMSMFX-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant GST-fused HER2 expressed in baculovirus Sf9 insect cells using poly(Glu,Tyr) as substrate after 60 mins by scintillation counting
Measurement: IC50 = 54800 nM (pChEMBL 4.260000228881836)
Descriptors: MW 452.54, ALogP 3.88, HBA 6, HBD 2, PSA 96.55, QED 0.46
Compound (SMILES): O=S(=O)(c1ccc2[nH]c3nccc(Nc4cccc(OCc5ccccc5)c4)c3c2c1)N1CCOCC1
InChIKey: XZEAOZFVSWZGLT-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant GST-fused HER2 expressed in baculovirus Sf9 insect cells using poly(Glu,Tyr) as substrate after 60 mins by scintillation counting
Measurement: IC50 = 28300 nM (pChEMBL 4.550000190734863)
Descriptors: MW 514.61, ALogP 5.06, HBA 6, HBD 2, PSA 96.55, QED 0.32
Compound (SMILES): COc1cccc(Nc2ccnc3[nH]c4ccc(S(=O)(=O)N5CCNCC5)cc4c23)c1
InChIKey: GRLLIPLZODJAQA-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant GST-fused HER2 expressed in baculovirus Sf9 insect cells using poly(Glu,Tyr) as substrate after 60 mins by scintillation counting
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 437.53, ALogP 3.06, HBA 6, HBD 3, PSA 99.35, QED 0.44
Compound (SMILES): CCOc1cccc(Nc2ccnc3[nH]c4ccc(S(=O)(=O)N5CCNCC5)cc4c23)c1
InChIKey: RXVAQVGZWRONPW-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant GST-fused HER2 expressed in baculovirus Sf9 insect cells using poly(Glu,Tyr) as substrate after 60 mins by scintillation counting
Measurement: IC50 = 576 nM (pChEMBL 6.239999771118164)
Descriptors: MW 451.55, ALogP 3.45, HBA 6, HBD 3, PSA 99.35, QED 0.42
Compound (SMILES): COc1cccc(Nc2ccnc3[nH]c4ccc(S(=O)(=O)N5CCN(CCO)CC5)cc4c23)c1
InChIKey: PUKNKXZDTFQUDJ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant GST-fused HER2 expressed in baculovirus Sf9 insect cells using poly(Glu,Tyr) as substrate after 60 mins by scintillation counting
Measurement: IC50 = 689 nM (pChEMBL 6.159999847412109)
Descriptors: MW 481.58, ALogP 2.77, HBA 7, HBD 3, PSA 110.79, QED 0.37
Compound (SMILES): CCOc1cccc(Nc2ccnc3[nH]c4ccc(S(=O)(=O)N5CCN(CCO)CC5)cc4c23)c1
InChIKey: WPTTVYYKSYXMJP-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant GST-fused HER2 expressed in baculovirus Sf9 insect cells using poly(Glu,Tyr) as substrate after 60 mins by scintillation counting
Measurement: IC50 = 6530 nM (pChEMBL 5.179999828338623)
Descriptors: MW 495.61, ALogP 3.16, HBA 7, HBD 3, PSA 110.79, QED 0.34
Compound (SMILES): O=S(=O)(c1ccc2[nH]c3nccc(Nc4cccc(O)c4)c3c2c1)N1CCN(CCO)CC1
InChIKey: GRUPZIPRSWJOTD-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant GST-fused HER2 expressed in baculovirus Sf9 insect cells using poly(Glu,Tyr) as substrate after 60 mins by scintillation counting
Measurement: IC50 = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 467.55, ALogP 2.46, HBA 7, HBD 4, PSA 121.79, QED 0.34
Compound (SMILES): Oc1cccc(Nc2ccnc3[nH]c4ccc(Br)cc4c23)c1
InChIKey: LJADPSQLSXMRRG-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant GST-fused HER2 expressed in baculovirus Sf9 insect cells using poly(Glu,Tyr) as substrate after 60 mins by scintillation counting
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 354.21, ALogP 4.93, HBA 3, HBD 3, PSA 60.94, QED 0.48
Compound (SMILES): COc1cccc(Nc2ccnc3[nH]c4ccc(Br)cc4c23)c1
InChIKey: QGSUCQCPNDKUPW-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant GST-fused HER2 expressed in baculovirus Sf9 insect cells using poly(Glu,Tyr) as substrate after 60 mins by scintillation counting
Measurement: IC50 = 91200 nM (pChEMBL 4.039999961853027)
Descriptors: MW 368.23, ALogP 5.23, HBA 3, HBD 2, PSA 49.94, QED 0.52
Compound (SMILES): CSc1ccc2c(c1)N(CC[C@@H]1CCCCN1C)c1ccccc1S2
InChIKey: KLBQZWRITKRQQV-INIZCTEOSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM-1 (unknown origin) after 1 hr by HTRF assay
Measurement: IC50 = 7390 nM (pChEMBL 5.130000114440918)
Descriptors: MW 370.59, ALogP 5.89, HBA 4, HBD 0, PSA 6.48, QED 0.62
Compound (SMILES): CN1CCCCC1CCN1c2ccccc2Sc2ccc(Cl)cc21
InChIKey: SNXMQJGTZHNPCN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM-1 (unknown origin) after 1 hr by HTRF assay
Measurement: IC50 = 8160 nM (pChEMBL 5.090000152587891)
Descriptors: MW 358.94, ALogP 5.82, HBA 3, HBD 0, PSA 6.48, QED 0.68
Compound (SMILES): CN1CCCCC1CCN1c2ccccc2Sc2ccc(Br)cc21
InChIKey: HGXSRQXHKMFKJM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM-1 (unknown origin) after 1 hr by HTRF assay
Measurement: IC50 = 6730 nM (pChEMBL 5.170000076293945)
Descriptors: MW 403.39, ALogP 5.93, HBA 3, HBD 0, PSA 6.48, QED 0.63
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(C(=S)SCc2cn(Cc3cc(=O)oc4cc(O)cc(O)c34)nn2)CC1
InChIKey: YGCGBZWVXWOBEC-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 expressed in Escherichia coli BL21(DE3) using H3K4me2 as substrate by fluorescence assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 533.63, ALogP 2.91, HBA 11, HBD 2, PSA 134.16, QED 0.38
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(C(=S)SCc2cn(Cc3cc(=O)oc4c(O)c(O)ccc34)nn2)CC1
InChIKey: VYQAHJQQZWXTTK-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 expressed in Escherichia coli BL21(DE3) using H3K4me2 as substrate by fluorescence assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 533.63, ALogP 2.91, HBA 11, HBD 2, PSA 134.16, QED 0.29
Compound (SMILES): COc1ccc2c(Cn3cc(CSC(=S)N4CCN(C(=O)OC(C)(C)C)CC4)nn3)cc(=O)oc2c1
InChIKey: HBYZVHGKNMEYKI-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 expressed in Escherichia coli BL21(DE3) using H3K4me2 as substrate by fluorescence assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 531.66, ALogP 3.51, HBA 10, HBD 0, PSA 102.93, QED 0.36
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(C(=S)SCc2cn(Cc3cc(=O)oc4cc(Cl)ccc34)nn2)CC1
InChIKey: VMSJCOQEMGHFQX-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 expressed in Escherichia coli BL21(DE3) using H3K4me2 as substrate by fluorescence assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 536.08, ALogP 4.16, HBA 9, HBD 0, PSA 93.7, QED 0.36
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(C(=S)SCc2cn(Cc3cc(=O)oc4cc(F)ccc34)nn2)CC1
InChIKey: FCYIVAPWFBABSD-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 expressed in Escherichia coli BL21(DE3) using H3K4me2 as substrate by fluorescence assay
Measurement: IC50 = 84200 nM (pChEMBL 4.079999923706055)
Descriptors: MW 519.62, ALogP 3.64, HBA 9, HBD 0, PSA 93.7, QED 0.38
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(C(=S)SCc2cn(Cc3cc(=O)oc4ccccc34)nn2)CC1
InChIKey: UXPMBMWTOSQHCK-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 expressed in Escherichia coli BL21(DE3) using H3K4me2 as substrate by fluorescence assay
Measurement: IC50 = 10330 nM (pChEMBL 4.989999771118164)
Descriptors: MW 501.63, ALogP 3.5, HBA 9, HBD 0, PSA 93.7, QED 0.39
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(C(=S)SCc2cn(Cc3cc(=O)oc4cc(N)ccc34)nn2)CC1
InChIKey: UNKSOEFNLIWIHH-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 expressed in Escherichia coli BL21(DE3) using H3K4me2 as substrate by fluorescence assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 516.65, ALogP 3.09, HBA 10, HBD 1, PSA 119.72, QED 0.31
Compound (SMILES): Cc1ccc2c(Cn3cc(CSC(=S)N4CCN(C(=O)OC(C)(C)C)CC4)nn3)cc(=O)oc2c1
InChIKey: RAVRMPUYILFEDN-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 expressed in Escherichia coli BL21(DE3) using H3K4me2 as substrate by fluorescence assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 515.66, ALogP 3.81, HBA 9, HBD 0, PSA 93.7, QED 0.38
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cc3cc(OCCOCCOCCF)ccc3[nH]2)CC1.O=C(O)C(=O)O
InChIKey: KQJLXUWVXSPWBV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]pentazocine from sigma1 receptor in guinea pig brain membrane after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 556.68, ALogP 3.89, HBA 7, HBD 2, PSA 88.29, QED 0.24
Compound (SMILES): O=C(NC/C=C/CN1CCN(c2ccccc2OCCF)CC1)c1cc2ccccc2[nH]1.O=C(O)C(=O)O
InChIKey: GGKIOWJSZJQLII-IPZCTEOASA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]ABN from human D3 receptor transfected in HEK-293 cell membrane after 60 mins by filtration binding assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 436.53, ALogP 3.62, HBA 4, HBD 2, PSA 60.6, QED 0.5
Compound (SMILES): O=C(NC/C=C/CN1CCN(c2ccccc2OCCF)CC1)c1cc2cc(O)ccc2[nH]1.O=C(O)C(=O)O
InChIKey: SSOMOLFVWCHZST-BJILWQEISA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]ABN from human D3 receptor transfected in HEK-293 cell membrane after 60 mins by filtration binding assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 452.53, ALogP 3.33, HBA 5, HBD 3, PSA 80.83, QED 0.43
Compound (SMILES): COc1ccc2[nH]c(C(=O)NC/C=C/CN3CCN(c4ccccc4OCCF)CC3)cc2c1.O=C(O)C(=O)O
InChIKey: MBJAKYGWEHKYGN-FXRZFVDSSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]ABN from human D3 receptor transfected in HEK-293 cell membrane after 60 mins by filtration binding assay
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 466.56, ALogP 3.63, HBA 5, HBD 2, PSA 69.83, QED 0.45
Compound (SMILES): COc1ccc2[nH]c(C(=O)NC/C=C/CN3CCN(c4ccccc4OC)CC3)cc2c1.O=C(O)C(=O)O
InChIKey: SUCWLBCHGIDFRN-IPZCTEOASA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]pentazocine from sigma1 receptor in guinea pig brain membrane after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 434.54, ALogP 3.29, HBA 5, HBD 2, PSA 69.83, QED 0.53
Compound (SMILES): COc1ccccc1N1CCN(C/C=C/CNC(=O)c2cc3cc(OCCF)ccc3[nH]2)CC1.O=C(O)C(=O)O
InChIKey: DFCGGTVOQURBIT-FXRZFVDSSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]ABN from human D3 receptor transfected in HEK-293 cell membrane after 60 mins by filtration binding assay
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 466.56, ALogP 3.63, HBA 5, HBD 2, PSA 69.83, QED 0.45
Compound (SMILES): COc1ccccc1N1CCN(C/C=C/CNC(=O)c2cc3cc(OCCOCCF)ccc3[nH]2)CC1.O=C(O)C(=O)O
InChIKey: GCQAMKSJZMJKLE-FXRZFVDSSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]pentazocine from sigma1 receptor in guinea pig brain membrane after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 510.61, ALogP 3.65, HBA 6, HBD 2, PSA 79.06, QED 0.27
Compound (SMILES): COc1ccccc1N1CCN(C/C=C/CNC(=O)c2cc3cc(OCCOCCOCCF)ccc3[nH]2)CC1.O=C(O)C(=O)O
InChIKey: TWIFRVIDBSNZKR-FXRZFVDSSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]ABN from human D3 receptor transfected in HEK-293 cell membrane after 60 mins by filtration binding assay
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 554.66, ALogP 3.67, HBA 7, HBD 2, PSA 88.29, QED 0.21
Compound (SMILES): O=C(NCCCCN1CCN(c2ccccc2OCCF)CC1)c1c[nH]c2ccccc12.O=C(O)C(=O)O
InChIKey: SQGZAVPMYDRVBL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]ABN from human D3 receptor transfected in HEK-293 cell membrane after 60 mins by filtration binding assay
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 438.55, ALogP 3.85, HBA 4, HBD 2, PSA 60.6, QED 0.47
Compound (SMILES): COc1ccc2[nH]cc(C(=O)NCCCCN3CCN(c4ccccc4OCCF)CC3)c2c1.O=C(O)C(=O)O
InChIKey: SGHKUQIQBCKXFM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]ABN from human D3 receptor transfected in HEK-293 cell membrane after 60 mins by filtration binding assay
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 468.57, ALogP 3.86, HBA 5, HBD 2, PSA 69.83, QED 0.42
Compound (SMILES): COc1ccc2[nH]cc(C(=O)NC/C=C/CN3CCN(c4ccccc4OC)CC3)c2c1.O=C(O)C(=O)O
InChIKey: ZBPWZFHOPPASBX-IPZCTEOASA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]ABN from human D3 receptor transfected in HEK-293 cell membrane after 60 mins by filtration binding assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 434.54, ALogP 3.29, HBA 5, HBD 2, PSA 69.83, QED 0.53
Compound (SMILES): COc1ccc2[nH]cc(C(=O)NC/C=C/CN3CCN(c4ccccc4OCCF)CC3)c2c1.O=C(O)C(=O)O
InChIKey: GKXMCZPMDKWLIG-FXRZFVDSSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]ABN from human D3 receptor transfected in HEK-293 cell membrane after 60 mins by filtration binding assay
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 466.56, ALogP 3.63, HBA 5, HBD 2, PSA 69.83, QED 0.45
Compound (SMILES): COc1ccc2c(C(=O)NC/C=C/CN3CCN(c4ccccc4OCCF)CC3)c[nH]c2c1.O=C(O)C(=O)O
InChIKey: XHTDYFVEBWLCAE-FXRZFVDSSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]ABN from human D3 receptor transfected in HEK-293 cell membrane after 60 mins by filtration binding assay
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 466.56, ALogP 3.63, HBA 5, HBD 2, PSA 69.83, QED 0.45
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cc3cc(O)ccc3[nH]2)CC1.O=C(O)C(=O)O
InChIKey: VZZDCPROLPTMFZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]pentazocine from sigma1 receptor in guinea pig brain membrane after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 422.53, ALogP 3.21, HBA 5, HBD 3, PSA 80.83, QED 0.49
Compound (SMILES): O=C1CC(c2cccc(-n3ccnc3)c2)=Nc2ccc(I)cc2N1
InChIKey: UXDQVTXVAKRPDF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Non-competitive antagonist activity at human recombinant mGluR2 expressed in Chem-1 cell membrane assessed as inhibition of L-glutamate-induced [35S]GTPgammaS binding after 30 mins by liquid scintillation counting analysis
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 428.23, ALogP 3.94, HBA 4, HBD 1, PSA 59.28, QED 0.63
Compound (SMILES): O=C1CC(c2cccc(-n3ccnc3)c2)=Nc2ccc(-c3cccc(I)c3)cc2N1
InChIKey: KPZHJPGSVMRFLO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Non-competitive antagonist activity at human recombinant mGluR2 expressed in Chem-1 cell membrane assessed as inhibition of L-glutamate-induced [35S]GTPgammaS binding after 30 mins by liquid scintillation counting analysis
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 504.33, ALogP 5.61, HBA 4, HBD 1, PSA 59.28, QED 0.37
Compound (SMILES): O=C1CC(c2cccc(-n3ccnc3)c2)=Nc2ccc(-c3ccc(I)cc3)cc2N1
InChIKey: GKMVXTBUXDRFHO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Non-competitive antagonist activity at human recombinant mGluR2 expressed in Chem-1 cell membrane assessed as inhibition of L-glutamate-induced [35S]GTPgammaS binding after 30 mins by liquid scintillation counting analysis
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 504.33, ALogP 5.61, HBA 4, HBD 1, PSA 59.28, QED 0.37
Compound (SMILES): COc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-n3ccnc3)c1)=N2
InChIKey: YSKYRPZOEKFCGP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Non-competitive antagonist activity at human recombinant mGluR2 expressed in Chem-1 cell membrane assessed as inhibition of L-glutamate-induced [35S]GTPgammaS binding after 30 mins by liquid scintillation counting analysis
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 400.36, ALogP 4.36, HBA 5, HBD 1, PSA 68.51, QED 0.71
Compound (SMILES): O=C1CC(c2cccc(-n3ccnc3)c2)=Nc2cc(OCCCF)c(C(F)(F)F)cc2N1
InChIKey: NBLMHSHXYPPRSQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Non-competitive antagonist activity at human recombinant mGluR2 expressed in Chem-1 cell membrane assessed as inhibition of L-glutamate-induced [35S]GTPgammaS binding after 30 mins by liquid scintillation counting analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 446.4, ALogP 5.09, HBA 5, HBD 1, PSA 68.51, QED 0.42
Compound (SMILES): COc1cc2c(cc1-c1ccc(I)cc1)NC(=O)CC(c1cccc(-n3ccnc3)c1)=N2
InChIKey: JWQKUQDLRNRHOC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Non-competitive antagonist activity at human recombinant mGluR2 expressed in Chem-1 cell membrane assessed as inhibition of L-glutamate-induced [35S]GTPgammaS binding after 30 mins by liquid scintillation counting analysis
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 534.36, ALogP 5.62, HBA 5, HBD 1, PSA 68.51, QED 0.35
Compound (SMILES): O=C(O)CCn1cncn1
InChIKey: KIJGYTNIFKJHJQ-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Binding affinity to recombinant human PHD3-Fe2+ complex expressed in Escherichia coli using HIF19 peptide as substrate by fluorescence emission spectroscopy
Measurement: Kd = 0.0784 nM (pChEMBL 10.109999656677246)
Descriptors: MW 141.13, ALogP -0.25, HBA 4, HBD 1, PSA 68.01, QED 0.63
Compound (SMILES): O=C(O)CCn1cnc2ccccc21
InChIKey: XKGRXBQGCQJOHQ-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Binding affinity to recombinant human PHD3-Fe2+ -NOG complex expressed in Escherichia coli using HIF19 peptide as substrate by fluorescence emission spectroscopy
Measurement: Kd = 0.0469 nM (pChEMBL 10.329999923706055)
Descriptors: MW 190.2, ALogP 1.51, HBA 3, HBD 1, PSA 55.12, QED 0.8
Compound (SMILES): O=C(O)CCn1nnc2ccccc21
InChIKey: NZNPMUUOXMZCBF-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Binding affinity to recombinant human PHD3-Fe2+ -NOG complex expressed in Escherichia coli using HIF19 peptide as substrate by fluorescence emission spectroscopy
Measurement: Kd = 0.0142 nM (pChEMBL 10.850000381469727)
Descriptors: MW 191.19, ALogP 0.91, HBA 4, HBD 1, PSA 68.01, QED 0.78
Compound (SMILES): c1ccc2[nH]c(CCn3cncn3)nc2c1
InChIKey: UNBNUHCIYLMXQH-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Binding affinity to recombinant human PHD3-Fe2+ -NOG complex expressed in Escherichia coli using HIF19 peptide as substrate by fluorescence emission spectroscopy
Measurement: Kd = 0.0202 nM (pChEMBL 10.6899995803833)
Descriptors: MW 213.24, ALogP 1.4, HBA 4, HBD 1, PSA 59.39, QED 0.71
Compound (SMILES): c1ccc2[nH]c(CCn3nnc4ccccc43)nc2c1
InChIKey: NEUCXBHQRMTXMJ-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Binding affinity to recombinant human PHD3-Fe2+ -NOG complex expressed in Escherichia coli using HIF19 peptide as substrate by fluorescence emission spectroscopy
Measurement: Kd = 0.0834 nM (pChEMBL 10.079999923706055)
Descriptors: MW 263.3, ALogP 2.55, HBA 4, HBD 1, PSA 59.39, QED 0.62
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Nc3ccc(S(=O)(=O)Nc4ccccn4)cc3)c2c1
InChIKey: YCZXSFVRCNXMRF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant in human NCI-H1975 cells assessed as inhibition of EGF-mediated autophosphorylation incubated for 30 mins prior to EGF challenge by cytoblot assay
Measurement: IC50 = 4390 nM (pChEMBL 5.360000133514404)
Descriptors: MW 446.49, ALogP 3.69, HBA 7, HBD 3, PSA 125.97, QED 0.37
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(NC3CCCCC3)c2c1
InChIKey: KIOLWXYZBXHLAS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant in human NCI-H1975 cells assessed as inhibition of EGF-mediated autophosphorylation incubated for 30 mins prior to EGF challenge by cytoblot assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 296.37, ALogP 3.5, HBA 4, HBD 2, PSA 66.91, QED 0.85
Compound (SMILES): C=CC(=O)N1CCc2c(sc3ncnc(Nc4cccc(C)c4F)c23)C1
InChIKey: GEJMJYDZLHWEBY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant in human NCI-H1975 cells assessed as inhibition of EGF-mediated autophosphorylation incubated for 30 mins prior to EGF challenge by cytoblot assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 368.44, ALogP 3.95, HBA 5, HBD 1, PSA 58.12, QED 0.71
Compound (SMILES): C=CC(=O)N1CCc2c(sc3ncnc(Nc4ccc(Br)cc4F)c23)C1
InChIKey: RFZUJPCONIQJEF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant wild type EGFR kinase(unknown origin) after 30 mins in presence of [gamma32P]ATP
Measurement: IC50 = 3710 nM (pChEMBL 5.429999828338623)
Descriptors: MW 433.31, ALogP 4.41, HBA 5, HBD 1, PSA 58.12, QED 0.62
Compound (SMILES): C=CC(=O)N1CCc2c(sc3ncnc(Nc4ccc(Br)c(C)c4)c23)C1
InChIKey: KWCKYCVYQBCQEN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant wild type EGFR kinase(unknown origin) after 30 mins in presence of [gamma32P]ATP
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 429.34, ALogP 4.58, HBA 5, HBD 1, PSA 58.12, QED 0.62
Compound (SMILES): C=CC(=O)N1CCc2c(sc3ncnc(Nc4cccc(CC)c4)c23)C1
InChIKey: URJJOGWZSTWQKA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant wild type EGFR kinase(unknown origin) after 30 mins in presence of [gamma32P]ATP
Measurement: IC50 = 8730 nM (pChEMBL 5.059999942779541)
Descriptors: MW 364.47, ALogP 4.07, HBA 5, HBD 1, PSA 58.12, QED 0.71
Compound (SMILES): C=CC(=O)N1CCc2c(sc3ncnc(Nc4ccc(CC)cc4)c23)C1
InChIKey: IGTJYNJVGNSKLF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant in human NCI-H1975 cells assessed as inhibition of EGF-mediated autophosphorylation incubated for 30 mins prior to EGF challenge by cytoblot assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 364.47, ALogP 4.07, HBA 5, HBD 1, PSA 58.12, QED 0.71
Compound (SMILES): C=CC(=O)N1CCc2c(sc3ncnc(NC4CCCCC4)c23)C1
InChIKey: AMUZXNIZRCKPKL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant in human NCI-H1975 cells assessed as inhibition of EGF-mediated autophosphorylation incubated for 30 mins prior to EGF challenge by cytoblot assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 342.47, ALogP 3.51, HBA 5, HBD 1, PSA 58.12, QED 0.87
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Nc3c(F)cccc3Br)c2c1
InChIKey: FWRJIMJJWCMNTF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant wild type EGFR kinase(unknown origin) after 30 mins in presence of [gamma32P]ATP
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 387.21, ALogP 4.4, HBA 4, HBD 2, PSA 66.91, QED 0.65
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Nc3ccc(Br)cc3F)c2c1
InChIKey: NEHHIXKPXNXLJR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant in human NCI-H1975 cells assessed as inhibition of EGF-mediated autophosphorylation incubated for 30 mins prior to EGF challenge by cytoblot assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 387.21, ALogP 4.4, HBA 4, HBD 2, PSA 66.91, QED 0.65
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Nc3ccc(Br)cc3C)c2c1
InChIKey: LCQWLDFAXQYZBN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant wild type EGFR kinase(unknown origin) after 30 mins in presence of [gamma32P]ATP
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 383.25, ALogP 4.57, HBA 4, HBD 2, PSA 66.91, QED 0.65
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Nc3ccc(Br)c(C)c3)c2c1
InChIKey: DEYYGEALAPOQDN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant wild type EGFR kinase(unknown origin) after 30 mins in presence of [gamma32P]ATP
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 383.25, ALogP 4.57, HBA 4, HBD 2, PSA 66.91, QED 0.65
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Nc3cccc(C)c3F)c2c1
InChIKey: ITQFZYHSSUVBRB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant wild type EGFR kinase(unknown origin) after 30 mins in presence of [gamma32P]ATP
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 322.34, ALogP 3.95, HBA 4, HBD 2, PSA 66.91, QED 0.71
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Nc3ccc(Br)c(OC)c3)c2c1
InChIKey: NAXLMERECAQBQF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant wild type EGFR kinase(unknown origin) after 30 mins in presence of [gamma32P]ATP
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 399.25, ALogP 4.27, HBA 5, HBD 2, PSA 76.14, QED 0.63
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Nc3ccc(OC)cc3OC)c2c1
InChIKey: HTWQUJPHCWCSKV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant in human NCI-H1975 cells assessed as inhibition of EGF-mediated autophosphorylation incubated for 30 mins prior to EGF challenge by cytoblot assay
Measurement: IC50 = 931 nM (pChEMBL 6.03000020980835)
Descriptors: MW 350.38, ALogP 3.52, HBA 6, HBD 2, PSA 85.37, QED 0.66
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Nc3ccccc3CC)c2c1
InChIKey: UODMDCYUZIYYAM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant in human NCI-H1975 cells assessed as inhibition of EGF-mediated autophosphorylation incubated for 30 mins prior to EGF challenge by cytoblot assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 318.38, ALogP 4.06, HBA 4, HBD 2, PSA 66.91, QED 0.7
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Nc3cccc(CC)c3)c2c1
InChIKey: MHXBBZWYXLFNEE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant in human NCI-H1975 cells assessed as inhibition of EGF-mediated autophosphorylation incubated for 30 mins prior to EGF challenge by cytoblot assay
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 318.38, ALogP 4.06, HBA 4, HBD 2, PSA 66.91, QED 0.7
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Nc3ccc(CC)cc3)c2c1
InChIKey: HKVMMGDJWSYACQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant wild type EGFR kinase(unknown origin) after 30 mins in presence of [gamma32P]ATP
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 318.38, ALogP 4.06, HBA 4, HBD 2, PSA 66.91, QED 0.7
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Nc3ccc(S(N)(=O)=O)cc3)c2c1
InChIKey: ADLJQEKLAGCZSU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant wild type EGFR kinase(unknown origin) after 30 mins in presence of [gamma32P]ATP
Measurement: IC50 = 76500 nM (pChEMBL 4.119999885559082)
Descriptors: MW 369.41, ALogP 2.15, HBA 6, HBD 3, PSA 127.07, QED 0.59
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Nc3ccc(S(=O)(=O)NC(=N)N)cc3)c2c1
InChIKey: IVNHADUIIBLSJE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant wild type EGFR kinase(unknown origin) after 30 mins in presence of [gamma32P]ATP
Measurement: IC50 = 53300 nM (pChEMBL 4.269999980926514)
Descriptors: MW 411.45, ALogP 1.67, HBA 7, HBD 5, PSA 162.95, QED 0.23
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)c2c1
InChIKey: RBCHXTTVPXLCIA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant wild type EGFR kinase(unknown origin) after 30 mins in presence of [gamma32P]ATP
Measurement: IC50 = 43700 nM (pChEMBL 4.360000133514404)
Descriptors: MW 452.52, ALogP 3.76, HBA 8, HBD 3, PSA 125.97, QED 0.36
Compound (SMILES): Cn1nc(-c2ccc([N+](=O)[O-])cc2)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: FJVNBUQKMTUTQQ-UHFFFAOYSA-N
Target: Dihydrolipoyl dehydrogenase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WHH9
Assay: Inhibition Assay: The assay was performed in a manner similar to that described in Bryk et al., Biochemistry (2010) 49:1616-1627 and modified for an online robotics screening system.A solution containing Lpd (100 nM) and 100 mM sodium phosphate buffer (pH 7.0) was prepared. Another solution containing the substrate lipoamide (2 mM), 100 mM sodium phosphate buffer (pH 7.0), EDTA (4 mM), and NADH (200 uM) was also prepared. The detection reagent, DTNB was dissolved in DMSO and diluted to a concentration of 375 uM with a 100 mM sodium phosphate buffer (pH 7.0).4 uL/well of Lpd solution was dispensed into 1536-well clear bottom plates. Next, 50 nL of each test compounds (1 mM dissolved in DMSO) was added into each well. After one hour of incubation, 4 uL/well of lipoamide (LPA) solution was added, so that in each well, the concentrations of Lpd, LPA, and the test compound were 50 nM, 1 mM, and 6.25 uM, respectively.
Measurement: IC50 < 40 nM (pChEMBL 7.3979997634887695)
Descriptors: MW 314.26, ALogP -0.05, HBA 9, HBD 0, PSA 125.81, QED 0.48
Compound (SMILES): CN1CCc2cccc3c2[C@H]1Cc1ccc(OCCCN)c(O)c1-3
InChIKey: BYNOKCOVEBNKRF-MRXNPFEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant dopamine D2L receptor expressed in CHOFlpIn cells assessed as ERK1/2 phosphorylation by alphascreen assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 324.42, ALogP 2.87, HBA 4, HBD 2, PSA 58.72, QED 0.85
Compound (SMILES): CC(=O)NCCCOc1ccc2c(c1O)-c1cccc3c1[C@@H](C2)N(C)CC3
InChIKey: LKBUQFJMIZRYTF-GOSISDBHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant dopamine D2L receptor expressed in CHOFlpIn cells assessed as ERK1/2 phosphorylation by alphascreen assay
Measurement: EC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 366.46, ALogP 3.05, HBA 4, HBD 2, PSA 61.8, QED 0.8
Compound (SMILES): CN1CCc2cccc3c2[C@H]1Cc1ccc(OCCCNC(=O)CCCCCNC(=O)OC(C)(C)C)c(O)c1-3
InChIKey: QYSHFCPJVHYHPL-XMMPIXPASA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human recombinant dopamine D2L receptor expressed in CHOFlpIn cells after 3 hrs by liquid scintillation counting
Measurement: IC50 = 6540 nM (pChEMBL 5.179999828338623)
Descriptors: MW 537.7, ALogP 5.11, HBA 6, HBD 3, PSA 100.13, QED 0.34
Compound (SMILES): CN1CCc2cccc3c2[C@H]1Cc1ccc(OCCCNC(=O)CCC(=O)NCCCOc2ccc4c(c2O)-c2cccc5c2[C@@H](C4)N(C)CC5)c(O)c1-3
InChIKey: STGBYQRLSYKRRZ-KKLWWLSJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human recombinant dopamine D2L receptor expressed in CHOFlpIn cells after 3 hrs by liquid scintillation counting
Measurement: IC50 = 4360 nM (pChEMBL 5.360000133514404)
Descriptors: MW 730.91, ALogP 5.85, HBA 8, HBD 4, PSA 123.6, QED 0.13
Compound (SMILES): CN1CCc2cccc3c2[C@H]1Cc1ccc(OCCCNC(=O)CCCCC(=O)NCCCOc2ccc4c(c2O)-c2cccc5c2[C@@H](C4)N(C)CC5)c(O)c1-3
InChIKey: YROMNPOPNCSEGR-LQFQNGICSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human recombinant dopamine D2L receptor expressed in CHOFlpIn cells after 3 hrs by liquid scintillation counting
Measurement: IC50 = 5320 nM (pChEMBL 5.269999980926514)
Descriptors: MW 758.96, ALogP 6.63, HBA 8, HBD 4, PSA 123.6, QED 0.1
Compound (SMILES): CN1CCc2cccc3c2[C@H]1Cc1ccc(OCCCNC(=O)CCCCCCC(=O)NCCCOc2ccc4c(c2O)-c2cccc5c2[C@@H](C4)N(C)CC5)c(O)c1-3
InChIKey: NTQMYHKKRHULRZ-XPSQVAKYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human recombinant dopamine D2L receptor expressed in CHOFlpIn cells after 3 hrs by liquid scintillation counting
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 787.01, ALogP 7.41, HBA 8, HBD 4, PSA 123.6, QED 0.08
Compound (SMILES): CN1CCc2cccc3c2[C@H]1Cc1ccc(OCCCNC(=O)CCCCCCCCC(=O)NCCCOc2ccc4c(c2O)-c2cccc5c2[C@@H](C4)N(C)CC5)c(O)c1-3
InChIKey: UXUXUQARLNBXGL-XRSDMRJBSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human recombinant dopamine D2L receptor expressed in CHOFlpIn cells after 3 hrs by liquid scintillation counting
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 815.07, ALogP 8.19, HBA 8, HBD 4, PSA 123.6, QED 0.07
Compound (SMILES): CN1CCc2cccc3c2[C@H]1Cc1ccc(OCCCNC(=O)CCCCCCCCCCC(=O)NCCCOc2ccc4c(c2O)-c2cccc5c2[C@@H](C4)N(C)CC5)c(O)c1-3
InChIKey: GQDSHJHRYRHFRN-NCRNUEESSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human recombinant dopamine D2L receptor expressed in CHOFlpIn cells after 3 hrs by liquid scintillation counting
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 843.12, ALogP 8.97, HBA 8, HBD 4, PSA 123.6, QED 0.06
Compound (SMILES): CN1CCc2cccc3c2[C@H]1Cc1ccc(OCCCNC(=O)CCCCCCCCCCCCC(=O)NCCCOc2ccc4c(c2O)-c2cccc5c2[C@@H](C4)N(C)CC5)c(O)c1-3
InChIKey: WJTSBXZBORZVQY-NDOUMJCMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant dopamine D2L receptor expressed in CHOFlpIn cells assessed as ERK1/2 phosphorylation by alphascreen assay
Measurement: EC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 871.18, ALogP 9.75, HBA 8, HBD 4, PSA 123.6, QED 0.05
Compound (SMILES): CN1CCc2cccc3c2[C@H]1Cc1ccc(OCCCNC(=O)CCCCCCCCCCCCCCCCC(=O)NCCCOc2ccc4c(c2O)-c2cccc5c2[C@@H](C4)N(C)CC5)c(O)c1-3
InChIKey: MBCXFUUKTICCLI-URZIEALYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human recombinant dopamine D2L receptor expressed in CHOFlpIn cells after 3 hrs by liquid scintillation counting
Measurement: IC50 = 2680 nM (pChEMBL 5.570000171661377)
Descriptors: MW 927.28, ALogP 11.31, HBA 8, HBD 4, PSA 123.6, QED 0.04
Compound (SMILES): CN1CCc2cccc3c2[C@H]1Cc1ccc(OCCCNC(=O)CCCCCCCCCCCCCCCCCCC(=O)NCCCOc2ccc4c(c2O)-c2cccc5c2[C@@H](C4)N(C)CC5)c(O)c1-3
InChIKey: NECVYMDRWRRZKX-CDKYPKJRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human recombinant dopamine D2L receptor expressed in CHOFlpIn cells after 3 hrs by liquid scintillation counting
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 955.34, ALogP 12.09, HBA 8, HBD 4, PSA 123.6, QED 0.04
Compound (SMILES): COc1c(S(=O)(=O)Nc2ccc(C(F)(F)F)cc2)ccc2c1C(=O)NC(C)(C)C(=O)N2
InChIKey: FIPKJIHCLHYNTR-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition of human MGAT2 by Rapidfire LCMS assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 457.43, ALogP 2.98, HBA 5, HBD 3, PSA 113.6, QED 0.65
Compound (SMILES): COc1cc2c(cc1S(=O)(=O)Nc1ccc(C(F)(F)F)cc1)C(=O)NC(C)(C)C(=O)N2
InChIKey: DZMNRFGMWQDULH-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition of human MGAT2 by Rapidfire LCMS assay
Measurement: IC50 = 7610 nM (pChEMBL 5.119999885559082)
Descriptors: MW 457.43, ALogP 2.98, HBA 5, HBD 3, PSA 113.6, QED 0.65
Compound (SMILES): COc1cc(S(=O)(=O)Nc2ccc(C(F)(F)F)cc2)cc2c1NC(=O)C(C)(C)NC2=O
InChIKey: RBDIMYQEYRAUBK-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition of human MGAT2 by Rapidfire LCMS assay
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 457.43, ALogP 2.98, HBA 5, HBD 3, PSA 113.6, QED 0.65