lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(NC(=O)[C@@H]2Cc3ccc(OCC(=O)NO)cc3CN2)c(C)c1.Cl
InChIKey: RFGQDHPFJWKMQQ-FERBBOLQSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 expressed in Escherichia coli assessed as Boc-Lys (acetyl)-AMC substrate hydrolysis by fluorimetric assay
Measurement: IC50 = 3390 nM (pChEMBL 5.46999979019165)
Descriptors: MW 369.42, ALogP 1.84, HBA 5, HBD 4, PSA 99.69, QED 0.48
Compound (SMILES): Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)CP(=O)(O)O)[C@H](O)[C@@H]1O
InChIKey: OLCWZBFDIYXLAA-RYVZHVEOSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of rat ecto-5'-nucleotidase expressed in Sf9 cells by capillary electrophoresis method
Measurement: Ki = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 425.23, ALogP -1.64, HBA 11, HBD 6, PSA 223.37, QED 0.29
Compound (SMILES): O=C(NCc1cccc(Cl)c1)[C@@H]1CCCN1C(=O)CCC1CCCCC1
InChIKey: MKBMBVDHAIXTLN-IBGZPJMESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin by standard kinetic photometric assay
Measurement: Ki = 29700 nM (pChEMBL 4.53000020980835)
Descriptors: MW 376.93, ALogP 4.31, HBA 2, HBD 1, PSA 49.41, QED 0.8
Compound (SMILES): O=C(NCc1cccc(Cl)c1)[C@@H]1CCCN1C(=O)CCc1ccccc1
InChIKey: IDBJDAKGRUHLNJ-IBGZPJMESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin by standard kinetic photometric assay
Measurement: Ki = 94300 nM (pChEMBL 4.03000020980835)
Descriptors: MW 370.88, ALogP 3.58, HBA 2, HBD 1, PSA 49.41, QED 0.84
Compound (SMILES): Cl.NCC(=O)N1CCC[C@H]1C(=O)NCc1cccc(Cl)c1
InChIKey: RYKRXHLBGRUOIZ-YDALLXLXSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin by standard kinetic photometric assay
Measurement: Ki = 8080 nM (pChEMBL 5.090000152587891)
Descriptors: MW 295.77, ALogP 0.91, HBA 3, HBD 2, PSA 75.43, QED 0.87
Compound (SMILES): C[C@@H](N)C(=O)N1CCC[C@H]1C(=O)NCc1cccc(Cl)c1.Cl
InChIKey: CEOAOWMHEAOZBA-HTKOBJQYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin by standard kinetic photometric assay
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 309.8, ALogP 1.29, HBA 3, HBD 2, PSA 75.43, QED 0.88
Compound (SMILES): CC[C@@H](N)C(=O)N1CCC[C@H]1C(=O)NCc1cccc(Cl)c1.Cl
InChIKey: UJZZYMQSYZHSBM-DFQHDRSWSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin by standard kinetic photometric assay
Measurement: Ki = 6810 nM (pChEMBL 5.170000076293945)
Descriptors: MW 323.82, ALogP 1.68, HBA 3, HBD 2, PSA 75.43, QED 0.87
Compound (SMILES): CC(C)[C@@H](N)C(=O)N1CCC[C@H]1C(=O)NCc1cccc(Cl)c1.Cl
InChIKey: LOLWHOALIGLJIA-LDXVYITESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin using tPa (CH3SO2-D-Cha-Gly-Arg-pNA.AcOH) as chromogenic substrate by kinetic photometric assay
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 337.85, ALogP 1.93, HBA 3, HBD 2, PSA 75.43, QED 0.86
Compound (SMILES): O=c1[nH]c2cccc(Oc3cccc(NS(=O)(=O)Cc4cccc(C(F)(F)F)c4)c3)c2[nH]1
InChIKey: DCQNUCICWCUOAZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 463.44, ALogP 4.61, HBA 4, HBD 3, PSA 104.05, QED 0.39
Compound (SMILES): O=c1[nH]c2cccc(Oc3cccc(NS(=O)(=O)c4ccc(C(F)(F)F)cc4)c3)c2[nH]1
InChIKey: FYKNIPICMCPTJD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 449.41, ALogP 4.47, HBA 4, HBD 3, PSA 104.05, QED 0.42
Compound (SMILES): O=c1[nH]c2cccc(Oc3cccc(NS(=O)(=O)c4cc(Cl)cc(C(F)(F)F)c4)c3)c2[nH]1
InChIKey: FLEMWQDSBIZWNV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 23900 nM (pChEMBL 4.619999885559082)
Descriptors: MW 483.86, ALogP 5.12, HBA 4, HBD 3, PSA 104.05, QED 0.37
Compound (SMILES): O=c1[nH]c2cccc(Oc3cccc(NS(=O)(=O)c4cc(C(F)(F)F)cc(Cl)c4F)c3)c2[nH]1
InChIKey: LVPVUHBLQIKNFN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 501.85, ALogP 5.26, HBA 4, HBD 3, PSA 104.05, QED 0.32
Compound (SMILES): N#Cc1ccc(-c2ccc(OS(N)(=O)=O)cc2)cc1Cn1cncn1
InChIKey: WWRCRHIFZODGAF-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase in human JEG3 cells by scintillation spectrometry
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 355.38, ALogP 1.45, HBA 7, HBD 1, PSA 123.89, QED 0.74
Compound (SMILES): N#Cc1ccc(-c2ccc(OS(N)(=O)=O)c(Cl)c2)cc1Cn1cncn1
InChIKey: POYAIQUYMAXWEF-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase in human JEG3 cells by scintillation spectrometry
Measurement: IC50 = 32.6 nM (pChEMBL 7.489999771118164)
Descriptors: MW 389.82, ALogP 2.1, HBA 7, HBD 1, PSA 123.89, QED 0.71
Compound (SMILES): N#Cc1cc(Cn2cncn2)cc(-c2ccc(OS(N)(=O)=O)cc2)c1
InChIKey: QASDJMZDWWGTMO-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human JEG3 cells by scintillation spectrometry
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 355.38, ALogP 1.45, HBA 7, HBD 1, PSA 123.89, QED 0.74
Compound (SMILES): N#Cc1cc(Cn2cncn2)cc(-c2ccc(OS(N)(=O)=O)c(Cl)c2)c1
InChIKey: LFBISMVHGUKSPK-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human JEG3 cells by scintillation spectrometry
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 389.82, ALogP 2.1, HBA 7, HBD 1, PSA 123.89, QED 0.71
Compound (SMILES): NS(=O)(=O)Oc1ccc(-c2cccc(Cn3cncn3)c2)cc1
InChIKey: SUSMCLCTMUFHTQ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human JEG3 cells by scintillation spectrometry
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 330.37, ALogP 1.58, HBA 6, HBD 1, PSA 100.1, QED 0.77
Compound (SMILES): O=C(Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1)[C@@H]1O[C@H]1CN1CCCCC1
InChIKey: KGIFCCDXPXCPKK-LEWJYISDSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR expressed in insect cells by time-resolved fluorimetry
Measurement: IC50 = 1.24 nM (pChEMBL 8.90999984741211)
Descriptors: MW 482.38, ALogP 4.33, HBA 6, HBD 2, PSA 82.68, QED 0.51
Compound (SMILES): O=C(COc1ccccc1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: KAVYNTVJFQWLDL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR expressed in insect cells by time-resolved fluorimetry
Measurement: IC50 = 9.25 nM (pChEMBL 8.029999732971191)
Descriptors: MW 449.31, ALogP 5.15, HBA 5, HBD 2, PSA 76.14, QED 0.43
Compound (SMILES): O=C(COc1ccc(F)cc1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: KHWGVPOXFZQODO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR expressed in insect cells by time-resolved fluorimetry
Measurement: IC50 = 8.43 nM (pChEMBL 8.069999694824219)
Descriptors: MW 467.3, ALogP 5.29, HBA 5, HBD 2, PSA 76.14, QED 0.4
Compound (SMILES): O=C(COc1c(F)c(F)c(F)c(F)c1F)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: MIODRZONQPVCRF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR expressed in insect cells by time-resolved fluorimetry
Measurement: IC50 = 23.6 nM (pChEMBL 7.630000114440918)
Descriptors: MW 539.26, ALogP 5.85, HBA 5, HBD 2, PSA 76.14, QED 0.18
Compound (SMILES): CC1(C)c2[nH]nc(NC(=O)c3ccc(F)cc3)c2CN1C(=O)N1CCN(CCO)CC1
InChIKey: BOYUIYWAXWEOCT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin A expressed in Escherichia coli BL21 by scintillation proximity assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 430.48, ALogP 1.58, HBA 5, HBD 3, PSA 104.8, QED 0.68
Compound (SMILES): CC(=O)N1CCN(C(=O)N2Cc3c(NC(=O)c4ccc(F)cc4)n[nH]c3C2(C)C)CC1
InChIKey: HWDWCGDAWFQTRB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin A expressed in Escherichia coli BL21 by scintillation proximity assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 428.47, ALogP 2.14, HBA 4, HBD 2, PSA 101.64, QED 0.77
Compound (SMILES): CC1(C)c2[nH]nc(NC(=O)c3ccc(F)cc3)c2CN1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: MEKGULBCTOMNNL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin A expressed in Escherichia coli BL21 by scintillation proximity assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 462.53, ALogP 3.79, HBA 4, HBD 2, PSA 84.57, QED 0.62
Compound (SMILES): CN1CCC(C(=O)N2Cc3c(NC(=O)c4ccccc4)n[nH]c3C2(C)C)CC1
InChIKey: DUZMNSPOOJGCPL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin A expressed in Escherichia coli BL21 by scintillation proximity assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 381.48, ALogP 2.58, HBA 4, HBD 2, PSA 81.33, QED 0.86
Compound (SMILES): Fc1ccc(-n2cc(CN3CCN(c4ccccc4)CC3)cn2)cc1
InChIKey: UIZVCAZCAWZKHU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in Wistar rat hippocampus homogenate
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 336.41, ALogP 3.33, HBA 4, HBD 0, PSA 24.3, QED 0.73
Compound (SMILES): Fc1ccc(N2CCN(Cc3cnn(-c4ccc(F)cc4)c3)CC2)cc1
InChIKey: PUWHTHUIKFOAEI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in Wistar rat hippocampus homogenate
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 354.4, ALogP 3.47, HBA 4, HBD 0, PSA 24.3, QED 0.72
Compound (SMILES): Clc1ccc(N2CCN(Cc3cnn(-c4ccc(Cl)cc4)c3)CC2)cc1
InChIKey: UOYKOEUMKYGXEL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in Wistar rat hippocampus homogenate
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 387.31, ALogP 4.5, HBA 4, HBD 0, PSA 24.3, QED 0.66
Compound (SMILES): COc1ccc(N2CCN(Cc3cnn(-c4ccc(Cl)cc4)c3)CC2)cc1
InChIKey: LLVBWAXPWVEUSK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in Wistar rat hippocampus homogenate
Measurement: Ki > 4440 nM (pChEMBL 5.353000164031982)
Descriptors: MW 382.9, ALogP 3.86, HBA 5, HBD 0, PSA 33.53, QED 0.67
Compound (SMILES): Fc1ccc(N2CCN(Cc3cn(-c4ccccc4)nn3)CC2)cc1
InChIKey: NGKMPQBXVPXPBR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in Wistar rat hippocampus homogenate
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 337.4, ALogP 2.73, HBA 5, HBD 0, PSA 37.19, QED 0.73
Compound (SMILES): Oc1cccc(C2CCN(Cc3ccccc3)CC2)c1
InChIKey: BPNZNQGAIFMNES-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor at low affinity state expressed in HEK293 cells
Measurement: Ki = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 267.37, ALogP 3.77, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): COc1cccc(-c2ccc(/C=C3\SC(=S)N([C@@H](Cc4ccccc4)C(=O)O)C3=O)cn2)c1OC
InChIKey: JQTVGMOPYOBVAL-ALFKQNEGSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of fluorescein-labeled Bak-BH3 peptide from human Bcl-XL by fluorescence polarization assay
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 506.61, ALogP 4.66, HBA 7, HBD 1, PSA 88.96, QED 0.35
Compound (SMILES): COc1ccc(-c2ccc(/C=C3\SC(=S)N([C@@H](Cc4ccccc4)C(=O)O)C3=O)cn2)cc1OC
InChIKey: WFBYCFBFDTYHFO-YTLMXASBSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of fluorescein-labeled Bak-BH3 peptide from human Bcl-XL by fluorescence polarization assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 506.61, ALogP 4.66, HBA 7, HBD 1, PSA 88.96, QED 0.35
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1)Nc1ccnnc1
InChIKey: BWAPBAYGNOERHW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 463.5, ALogP 1.65, HBA 10, HBD 2, PSA 130.52, QED 0.58
Compound (SMILES): COC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1
InChIKey: HRRNDHFMTPCCMO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 519.56, ALogP 2.64, HBA 10, HBD 2, PSA 131.04, QED 0.47
Compound (SMILES): O=C(Nc1ccc(C(=O)O)cc1)Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1
InChIKey: ZXONVJJRRBXWDX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 505.54, ALogP 2.55, HBA 9, HBD 3, PSA 142.04, QED 0.46
Compound (SMILES): CNC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1
InChIKey: DTJDTFBMPVOAPF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 518.58, ALogP 2.22, HBA 9, HBD 3, PSA 133.84, QED 0.45
Compound (SMILES): CN(C)CCNC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1
InChIKey: QDYDLDKGDBEEOL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 575.67, ALogP 2.15, HBA 10, HBD 3, PSA 137.08, QED 0.35
Compound (SMILES): O=C1Cc2cnc(Nc3ccc(I)cc3)nc2-c2ccccc2N1
InChIKey: WTINBRGDWRUTBK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as [33Pi] incorporation by microplate scintillation counting in presence of 1 uM ATP
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 428.23, ALogP 3.99, HBA 4, HBD 2, PSA 66.91, QED 0.61
Compound (SMILES): COc1ccc(Nc2ncc3c(n2)-c2ccccc2NC(=O)C3)cc1
InChIKey: NNGKQEUOVPXDNB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as [33Pi] incorporation by microplate scintillation counting in presence of 1 uM ATP
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 332.36, ALogP 3.39, HBA 5, HBD 2, PSA 76.14, QED 0.77
Compound (SMILES): O=C1Cc2cnc(Nc3ccc(Cl)cc3)nc2-c2ccccc2N1
InChIKey: OROJQWVRCGJACT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as [33Pi] incorporation by microplate scintillation counting in presence of 1 uM ATP
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 336.78, ALogP 4.04, HBA 4, HBD 2, PSA 66.91, QED 0.74
Compound (SMILES): O=C1Cc2cnc(Nc3ccc([N+](=O)[O-])cc3)nc2-c2ccccc2N1
InChIKey: FGDNDXCDDSSOBV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as [33Pi] incorporation by microplate scintillation counting in presence of 1 uM ATP
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 347.33, ALogP 3.29, HBA 6, HBD 2, PSA 110.05, QED 0.56
Compound (SMILES): Cc1ccc(Nc2ncc3c(n2)-c2ccccc2NC(=O)C3)cc1
InChIKey: OLCKDNOSPFOVAT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as [33Pi] incorporation by microplate scintillation counting in presence of 1 uM ATP
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 316.36, ALogP 3.69, HBA 4, HBD 2, PSA 66.91, QED 0.76
Compound (SMILES): COC[C@H]1[C@@H]2CNC[C@@]21c1ccc(Cl)c(Cl)c1
InChIKey: RMFDASBXQBLDIL-OUJBWJOFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 by fluorescence assay
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 272.17, ALogP 2.73, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): COC[C@@H]1[C@@H]2CNC[C@]12c1ccc(Cl)c(Cl)c1
InChIKey: RMFDASBXQBLDIL-OPQQBVKSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human recombinant DAT expressed in BacMam virus-transduced cells by scintillation proximity assay
Measurement: Ki = 660.69 nM (pChEMBL 6.179999828338623)
Descriptors: MW 272.18, ALogP 2.73, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): COC[C@@H]1[C@H]2CNC[C@]21c1ccc(Cl)c(Cl)c1
InChIKey: RMFDASBXQBLDIL-BREBYQMCSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human recombinant DAT expressed in BacMam virus-transduced cells by scintillation proximity assay
Measurement: Ki = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 272.18, ALogP 2.73, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): Clc1ccc([C@]23CNC[C@H]2[C@@H]3COCC2CC2)cc1Cl
InChIKey: ORUPHFRKUPILCN-HEHGZKQESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human recombinant DAT expressed in BacMam virus-transduced cells by scintillation proximity assay
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 312.24, ALogP 3.51, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): Clc1ccc([C@@]23CNC[C@@H]2[C@H]3COCC2CC2)cc1Cl
InChIKey: ORUPHFRKUPILCN-IOASZLSFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.24, ALogP 3.51, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): CC(C)(C)OC(=O)N1Cc2cc(OCC(=O)NO)ccc2C[C@H]1C(=O)Nc1ccc(F)c(Cl)c1
InChIKey: DWZZQYFDUPFNLC-IBGZPJMESA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 expressed in Escherichia coli assessed as Boc-Lys (acetyl)-AMC substrate hydrolysis by fluorimetric assay
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 493.92, ALogP 3.66, HBA 6, HBD 3, PSA 117.2, QED 0.43
Compound (SMILES): Cl.O=C(COc1ccc2c(c1)CN[C@H](C(=O)Nc1ccc(F)c(Cl)c1)C2)NO
InChIKey: KQJYRDFADWKCSG-NTISSMGPSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 expressed in Escherichia coli assessed as Boc-Lys (acetyl)-AMC substrate hydrolysis by fluorimetric assay
Measurement: IC50 = 3340 nM (pChEMBL 5.480000019073486)
Descriptors: MW 393.8, ALogP 2.02, HBA 5, HBD 4, PSA 99.69, QED 0.46
Compound (SMILES): CC(C)(C)OC(=O)N1Cc2cc(OCC(=O)NO)ccc2C[C@H]1C(=O)Nc1cccc2ccccc12
InChIKey: FJHLPNIMFHUWIS-QHCPKHFHSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 expressed in Escherichia coli assessed as Boc-Lys (acetyl)-AMC substrate hydrolysis by fluorimetric assay
Measurement: IC50 = 4250 nM (pChEMBL 5.369999885559082)
Descriptors: MW 491.54, ALogP 4.02, HBA 6, HBD 3, PSA 117.2, QED 0.37
Compound (SMILES): Cl.O=C(COc1ccc2c(c1)CN[C@H](C(=O)Nc1cccc3ccccc13)C2)NO
InChIKey: FFECVBJVQPVZFP-BDQAORGHSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 expressed in Escherichia coli assessed as Boc-Lys (acetyl)-AMC substrate hydrolysis by fluorimetric assay
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 391.43, ALogP 2.38, HBA 5, HBD 4, PSA 99.69, QED 0.4
Compound (SMILES): Cc1cc(Nc2ccccc2)c2c(c1N)C(=O)c1ccccc1C2=O
InChIKey: LMPJWWHQFZECNH-UHFFFAOYSA-N
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49653
Assay: Antagonist activity against rat P2X2 receptor expressed in Xenopus laevis oocyte assessed as inhibition of alpha, beta-meATP-induced inward current by two-electrode voltage-clamp electrophysiology
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.37, ALogP 4.1, HBA 4, HBD 2, PSA 72.19, QED 0.54
Compound (SMILES): CC(C)(C)[C@@H](N)C(=O)N1CCC[C@H]1C(=O)NCc1cccc(Cl)c1.Cl
InChIKey: YJJQTQZJFHYZRB-YYLIZZNMSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin by standard kinetic photometric assay
Measurement: Ki = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 351.88, ALogP 2.32, HBA 3, HBD 2, PSA 75.43, QED 0.87
Compound (SMILES): CC[C@@H](C)[C@@H](N)C(=O)N1CCC[C@H]1C(=O)NCc1cccc(Cl)c1.Cl
InChIKey: DFDCVLSKSNWURN-YHOVMROISA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin by standard kinetic photometric assay
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 351.88, ALogP 2.32, HBA 3, HBD 2, PSA 75.43, QED 0.83
Compound (SMILES): CC(C)(C)C[C@@H](N)C(=O)N1CCC[C@H]1C(=O)NCc1cccc(Cl)c1.Cl
InChIKey: MZMVMRZLXMKWTB-RCPFAERMSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin by standard kinetic photometric assay
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 365.9, ALogP 2.71, HBA 3, HBD 2, PSA 75.43, QED 0.84
Compound (SMILES): Cl.N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1cccc(Cl)c1)C1CCCC1
InChIKey: PNSGLVIOPRWANW-MCJVGQIASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin by standard kinetic photometric assay
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 363.89, ALogP 2.46, HBA 3, HBD 2, PSA 75.43, QED 0.84
Compound (SMILES): Cl.N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1cccc(Cl)c1)C1CCCCC1
InChIKey: ROUCZCAJNRMARO-CJRXIRLBSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin by standard kinetic photometric assay
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 377.92, ALogP 2.85, HBA 3, HBD 2, PSA 75.43, QED 0.83
Compound (SMILES): O=c1[nH]c2cccc(Oc3cccc(NS(=O)(=O)Cc4ccccc4)c3)c2[nH]1
InChIKey: VDWCCGNROSAJMO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 395.44, ALogP 3.59, HBA 4, HBD 3, PSA 104.05, QED 0.46
Compound (SMILES): O=c1[nH]c2cccc(Oc3cccc(NS(=O)(=O)CCc4ccccc4)c3)c2[nH]1
InChIKey: JJPHTHSTLURPFU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 409.47, ALogP 3.63, HBA 4, HBD 3, PSA 104.05, QED 0.43
Compound (SMILES): O=c1[nH]c2cccc(Oc3cccc(NS(=O)(=O)c4ccc(Cl)cc4)c3)c2[nH]1
InChIKey: QNTBWJLZXRUYGW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 415.86, ALogP 4.1, HBA 4, HBD 3, PSA 104.05, QED 0.46
Compound (SMILES): CN(C)c1cccc(S(=O)(=O)Nc2cccc(Oc3cccc4[nH]c(=O)[nH]c34)c2)c1
InChIKey: IYYKINFHMHJEHN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 424.48, ALogP 3.52, HBA 5, HBD 3, PSA 107.29, QED 0.44
Compound (SMILES): O=C(Nc1cccc(Oc2cccc3[nH]c(=O)[nH]c23)c1)c1cccc(OC(F)(F)F)c1
InChIKey: LGWOEEPFXDCEFZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 7560 nM (pChEMBL 5.119999885559082)
Descriptors: MW 429.35, ALogP 4.8, HBA 4, HBD 3, PSA 96.21, QED 0.42
Compound (SMILES): NS(=O)(=O)Oc1ccc(-c2cccc(Cn3cncn3)c2)cc1Cl
InChIKey: KNULFZXZLBIFJX-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human JEG3 cells by scintillation spectrometry
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 364.81, ALogP 2.23, HBA 6, HBD 1, PSA 100.1, QED 0.75
Compound (SMILES): N#Cc1cc(Cn2cncn2)ccc1-c1ccc(OS(N)(=O)=O)cc1
InChIKey: SEAXQWHZPMLSNT-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase in human JEG3 cells by scintillation spectrometry
Measurement: IC50 = 28.6 nM (pChEMBL 7.539999961853027)
Descriptors: MW 355.38, ALogP 1.45, HBA 7, HBD 1, PSA 123.89, QED 0.74
Compound (SMILES): N#Cc1cc(Cn2cncn2)ccc1-c1ccc(OS(N)(=O)=O)c(Cl)c1
InChIKey: JRACOXJZQQMSSK-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase in human JEG3 cells by scintillation spectrometry
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 389.82, ALogP 2.1, HBA 7, HBD 1, PSA 123.89, QED 0.71
Compound (SMILES): N#Cc1ccc(Cn2cncn2)c(-c2ccc(OS(N)(=O)=O)c(Cl)c2)c1
InChIKey: ZMRBOBGPWBIKDZ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human JEG3 cells by scintillation spectrometry
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 389.82, ALogP 2.1, HBA 7, HBD 1, PSA 123.89, QED 0.71
Compound (SMILES): CC(C)(C#N)c1cc(Cn2cncn2)cc(-c2ccc(OS(N)(=O)=O)cc2)c1
InChIKey: XBKVGIKWABZDMT-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human JEG3 cells by scintillation spectrometry
Measurement: IC50 = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 397.46, ALogP 2.38, HBA 7, HBD 1, PSA 123.89, QED 0.68
Compound (SMILES): O=C(CNC(=O)Oc1ccccc1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: GKIQXUYTWFNMTA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR expressed in insect cells by time-resolved fluorimetry
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 492.33, ALogP 4.86, HBA 6, HBD 3, PSA 105.24, QED 0.36
Compound (SMILES): N#CCC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: HSPDFXQOPBEBRB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR expressed in insect cells by time-resolved fluorimetry
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 382.22, ALogP 3.99, HBA 5, HBD 2, PSA 90.7, QED 0.71
Compound (SMILES): O=C(Cn1sccc1=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: XEJKUBDGAQQSNP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR expressed in insect cells by time-resolved fluorimetry
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 456.33, ALogP 4, HBA 7, HBD 2, PSA 88.91, QED 0.47
Compound (SMILES): O=C(Cn1sc2ccccc2c1=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: QSKTXQACKBOBKD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR expressed in insect cells by time-resolved fluorimetry
Measurement: IC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 506.39, ALogP 5.15, HBA 7, HBD 2, PSA 88.91, QED 0.34
Compound (SMILES): CC(C)c1nsc(C(=O)Nc2ccc3ncnc(Nc4cccc(Br)c4)c3c2)n1
InChIKey: JYRQQTDGMXEQRW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR expressed in insect cells by time-resolved fluorimetry
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 469.37, ALogP 5.36, HBA 7, HBD 2, PSA 92.69, QED 0.41
Compound (SMILES): CN1CCC(C(=O)N2Cc3c(NC(=O)c4cccc(F)c4)n[nH]c3C2(C)C)CC1
InChIKey: YRWDEKPEPUVMIZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin A expressed in Escherichia coli BL21 by scintillation proximity assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 399.47, ALogP 2.72, HBA 4, HBD 2, PSA 81.33, QED 0.83
Compound (SMILES): CN1CCC(C(=O)N2Cc3c(NC(=O)c4ccc(F)c(F)c4)n[nH]c3C2(C)C)CC1
InChIKey: UOSAKCKTUUCAQF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin A expressed in Escherichia coli BL21 by scintillation proximity assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 417.46, ALogP 2.86, HBA 4, HBD 2, PSA 81.33, QED 0.8
Compound (SMILES): CN1CCC(C(=O)N2Cc3c(NC(=O)c4cc(F)cc(F)c4)n[nH]c3C2(C)C)CC1
InChIKey: RSCVJZXCKTYHOT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin A expressed in Escherichia coli BL21 by scintillation proximity assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 417.46, ALogP 2.86, HBA 4, HBD 2, PSA 81.33, QED 0.8
Compound (SMILES): CN1CCC(C(=O)N2Cc3c(NC(=O)c4ccc(Cl)cc4)n[nH]c3C2(C)C)CC1
InChIKey: DZFYFXAPZWMNAS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin A expressed in Escherichia coli BL21 by scintillation proximity assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 415.93, ALogP 3.23, HBA 4, HBD 2, PSA 81.33, QED 0.81
Compound (SMILES): Clc1ccc(N2CCN(Cc3cn(-c4ccccc4)nn3)CC2)cc1
InChIKey: QZVWTKAQWUQNHG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in Wistar rat hippocampus homogenate
Measurement: Ki = 4250 nM (pChEMBL 5.369999885559082)
Descriptors: MW 353.86, ALogP 3.24, HBA 5, HBD 0, PSA 37.19, QED 0.72
Compound (SMILES): Fc1ccc(-n2cc(CN3CCN(c4ccccc4)CC3)nn2)cc1
InChIKey: RIOUMSCIDMPQLJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in Wistar rat hippocampus homogenate
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 337.4, ALogP 2.73, HBA 5, HBD 0, PSA 37.19, QED 0.73
Compound (SMILES): Fc1ccc(N2CCN(Cc3cn(-c4ccc(F)cc4)nn3)CC2)cc1
InChIKey: SJEKXMROKQEEEU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in Wistar rat hippocampus homogenate
Measurement: Ki = 3130 nM (pChEMBL 5.5)
Descriptors: MW 355.39, ALogP 2.87, HBA 5, HBD 0, PSA 37.19, QED 0.72
Compound (SMILES): Clc1ccc(N2CCN(Cc3cn(-c4ccc(Cl)cc4)nn3)CC2)cc1
InChIKey: BZODXCBGNOIHLP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in Wistar rat hippocampus homogenate
Measurement: Ki > 4440 nM (pChEMBL 5.353000164031982)
Descriptors: MW 388.3, ALogP 3.9, HBA 5, HBD 0, PSA 37.19, QED 0.68
Compound (SMILES): Oc1ccc(N2CCN(Cc3cn(-c4ccc(Cl)cc4)nn3)CC2)cc1
InChIKey: QOTVTVRIMDVXGS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Inhibition of [3H]ketanserin binding to 5HT2A receptor in rat cortex membrane at 30 uM
Measurement: Ki > 19 nM (pChEMBL 7.7210001945495605)
Descriptors: MW 369.86, ALogP 2.95, HBA 6, HBD 1, PSA 57.42, QED 0.77
Compound (SMILES): CCCN1CCC(c2cccc(O)c2)CC1
InChIKey: HPUYFCNUROWQBG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor at low affinity state expressed in HEK293 cells
Measurement: Ki = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 219.33, ALogP 2.98, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): CS(=O)(=O)c1cccc(N2CCN(Cc3ccccc3)CC2)c1
InChIKey: DABGEKAEKHHGFN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor at low affinity state expressed in HEK293 cells
Measurement: Ki = 1923 nM (pChEMBL 5.71999979019165)
Descriptors: MW 330.45, ALogP 2.41, HBA 4, HBD 0, PSA 40.62, QED 0.86
Compound (SMILES): CS(=O)(=O)c1cccc(C2CCN(Cc3ccccc3)CC2)c1
InChIKey: KOPPWFMKOOMORI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor at low affinity state expressed in HEK293 cells
Measurement: Ki = 841 nM (pChEMBL 6.079999923706055)
Descriptors: MW 329.47, ALogP 3.47, HBA 3, HBD 0, PSA 37.38, QED 0.86
Compound (SMILES): CCCN1CCN(c2cccc(S(C)(=O)=O)c2)CC1
InChIKey: IIFAQXPNYXJBMU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor at low affinity state expressed in HEK293 cells
Measurement: Ki = 1211 nM (pChEMBL 5.920000076293945)
Descriptors: MW 282.41, ALogP 1.62, HBA 4, HBD 0, PSA 40.62, QED 0.84
Compound (SMILES): CCCN1CCC(c2cccc(S(C)(=O)=O)c2)CC1
InChIKey: YGKUEOZJFIXDGI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor at low affinity state expressed in HEK293 cells
Measurement: Ki = 17550 nM (pChEMBL 4.760000228881836)
Descriptors: MW 281.42, ALogP 2.68, HBA 3, HBD 0, PSA 37.38, QED 0.85
Compound (SMILES): COc1cccc(C(=O)C(C)NC(C)(C)C)c1
InChIKey: DGQVZUDAKWRJPY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at alpha3beta4 nAChR receptor in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 235.33, ALogP 2.65, HBA 3, HBD 1, PSA 38.33, QED 0.82
Compound (SMILES): CC(NC(C)(C)C)C(=O)c1cccc([N+](=O)[O-])c1
InChIKey: DDDMGCMKOCLAAT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at alpha3beta4 nAChR receptor in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 250.3, ALogP 2.55, HBA 4, HBD 1, PSA 72.24, QED 0.51
Compound (SMILES): CN(C)C1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)cc2)CC1
InChIKey: DWZAEMINVBZMHQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 615.74, ALogP 3.02, HBA 10, HBD 2, PSA 128.29, QED 0.41
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCC(N3CCCC3)CC2)cc1)Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1
InChIKey: DARFQBXATOBEAV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 641.78, ALogP 3.56, HBA 10, HBD 2, PSA 128.29, QED 0.4
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCC(N3CCCCC3)CC2)cc1)Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1
InChIKey: NNTLLIDAXIUUPO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 655.8, ALogP 3.95, HBA 10, HBD 2, PSA 128.29, QED 0.39
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1)NN1CCCCC1
InChIKey: TWCCZQFICQQJLA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 1521 nM (pChEMBL 5.820000171661377)
Descriptors: MW 468.56, ALogP 1.73, HBA 9, HBD 2, PSA 107.98, QED 0.68
Compound (SMILES): O=C1Cc2cnc(Nc3ccc(O)cc3)nc2-c2ccccc2N1
InChIKey: UJPRBQDQQHDOGH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as [33Pi] incorporation by microplate scintillation counting in presence of 1 uM ATP
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 318.34, ALogP 3.09, HBA 5, HBD 3, PSA 87.14, QED 0.63
Compound (SMILES): O=C1Cc2cnc(Nc3ccc(Br)cc3)nc2-c2ccccc2N1
InChIKey: DALMTQZETHVZCO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as [33Pi] incorporation by microplate scintillation counting in presence of 1 uM ATP
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 381.23, ALogP 4.14, HBA 4, HBD 2, PSA 66.91, QED 0.7
Compound (SMILES): CCOc1ccc(Nc2ncc3c(n2)-c2ccccc2NC(=O)C3)cc1
InChIKey: SWJLVNUYMOUHRA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as [33Pi] incorporation by microplate scintillation counting in presence of 1 uM ATP
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 346.39, ALogP 3.78, HBA 5, HBD 2, PSA 76.14, QED 0.75
Compound (SMILES): O=C1Cc2cnc(Nc3cccc(O)c3)nc2-c2ccccc2N1
InChIKey: CCNSBMQGGRYSOB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as [33Pi] incorporation by microplate scintillation counting in presence of 1 uM ATP
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 318.34, ALogP 3.09, HBA 5, HBD 3, PSA 87.14, QED 0.68
Compound (SMILES): O=C1Cc2cnc(Nc3ccccc3Cl)nc2-c2ccccc2N1
InChIKey: UOPUPFLUHAWAOV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as [33Pi] incorporation by microplate scintillation counting in presence of 1 uM ATP
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 336.78, ALogP 4.04, HBA 4, HBD 2, PSA 66.91, QED 0.74
Compound (SMILES): Clc1ccc([C@]23CNC[C@H]2[C@H]3COCC2CC2)cc1Cl
InChIKey: ORUPHFRKUPILCN-WOSRLPQWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human recombinant DAT expressed in BacMam virus-transduced cells by scintillation proximity assay
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 312.24, ALogP 3.51, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): CCCOC[C@H]1[C@@H]2CNC[C@@]21c1ccc(Cl)c(Cl)c1
InChIKey: GXWUVPPXUBCALT-SLEUVZQESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human recombinant DAT expressed in BacMam virus-transduced cells by scintillation proximity assay
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 300.23, ALogP 3.51, HBA 2, HBD 1, PSA 21.26, QED 0.84
Compound (SMILES): CCCOC[C@@H]1[C@H]2CNC[C@]21c1ccc(Cl)c(Cl)c1
InChIKey: GXWUVPPXUBCALT-JMSVASOKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human recombinant DAT expressed in BacMam virus-transduced cells by scintillation proximity assay
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 300.23, ALogP 3.51, HBA 2, HBD 1, PSA 21.26, QED 0.84
Compound (SMILES): CCOC[C@H]1[C@@H]2CNC[C@@]21c1ccc(Cl)c(Cl)c1
InChIKey: IBZJKEOJOGAMGJ-COPLHBTASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 by fluorescence assay
Measurement: IC50 > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 286.2, ALogP 3.12, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): CC(C)(C)OC(=O)N1Cc2cc(OCC(=O)NO)ccc2C[C@H]1C(=O)Nc1ccc(-c2ccccc2)cc1
InChIKey: BGDPUOSBLZZUBI-VWLOTQADSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 expressed in Escherichia coli assessed as Boc-Lys (acetyl)-AMC substrate hydrolysis by fluorimetric assay
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 517.58, ALogP 4.54, HBA 6, HBD 3, PSA 117.2, QED 0.33
Compound (SMILES): Cl.O=C(COc1ccc2c(c1)CN[C@H](C(=O)Nc1ccc(-c3ccccc3)cc1)C2)NO
InChIKey: CVLUZXUYUIZEPK-FTBISJDPSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 expressed in Escherichia coli assessed as Boc-Lys (acetyl)-AMC substrate hydrolysis by fluorimetric assay
Measurement: IC50 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 417.47, ALogP 2.89, HBA 5, HBD 4, PSA 99.69, QED 0.37
Compound (SMILES): CCCCCNC(=O)[C@@H]1Cc2ccc(OCC(=O)NO)cc2CN1C(=O)OC(C)(C)C
InChIKey: GNMONFNHPILIBC-SFHVURJKSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 expressed in Escherichia coli assessed as Boc-Lys (acetyl)-AMC substrate hydrolysis by fluorimetric assay
Measurement: IC50 = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 435.52, ALogP 2.54, HBA 6, HBD 3, PSA 117.2, QED 0.33
Compound (SMILES): CCCCCNC(=O)[C@@H]1Cc2ccc(OCC(=O)NO)cc2CN1.Cl
InChIKey: NGEFCOSUVHWFRT-RSAXXLAASA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 expressed in Escherichia coli assessed as Boc-Lys (acetyl)-AMC substrate hydrolysis by fluorimetric assay
Measurement: IC50 = 3540 nM (pChEMBL 5.449999809265137)
Descriptors: MW 335.4, ALogP 0.89, HBA 5, HBD 4, PSA 99.69, QED 0.32
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(NC2CCCCC2)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: DJDYMAHXZBQZKH-UHFFFAOYSA-M
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of rat ecto-5'-nucleotidase expressed in Sf9 cells by capillary electrophoresis method
Measurement: Ki = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 400.46, ALogP 3.04, HBA 6, HBD 3, PSA 126.56, QED 0.46
Compound (SMILES): Cl.N[C@H](CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCc1cccc(Cl)c1
InChIKey: MIVZZHAMMOLYAU-VOMIJIAVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin by standard kinetic photometric assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 391.94, ALogP 3.24, HBA 3, HBD 2, PSA 75.43, QED 0.78
Compound (SMILES): Cl.N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1cccc(Cl)c1
InChIKey: IPJBZQFFMJCHHB-VOMIJIAVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin by standard kinetic photometric assay
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 385.89, ALogP 2.52, HBA 3, HBD 2, PSA 75.43, QED 0.8
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1.Cl
InChIKey: WHUAJTFRHVHOFE-ZOWNYOTGSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin by standard kinetic photometric assay
Measurement: Ki = 56100 nM (pChEMBL 4.25)
Descriptors: MW 288.35, ALogP 0.6, HBA 3, HBD 3, PSA 99.28, QED 0.56
Compound (SMILES): CCC(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1.Cl
InChIKey: ZGNSPMLAMXLKQV-ZOWNYOTGSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin by standard kinetic photometric assay
Measurement: Ki = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 302.38, ALogP 0.99, HBA 3, HBD 3, PSA 99.28, QED 0.56
Compound (SMILES): CCCC(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1.Cl
InChIKey: DINPFDHJCYRZAR-UQKRIMTDSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin by standard kinetic photometric assay
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 316.41, ALogP 1.38, HBA 3, HBD 3, PSA 99.28, QED 0.55
Compound (SMILES): O=c1[nH]c2cccc(Oc3cccc(NS(=O)(=O)Cc4cccc(OC(F)(F)F)c4)c3)c2[nH]1
InChIKey: VJPLGVNBOCWNFS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 479.44, ALogP 4.49, HBA 5, HBD 3, PSA 113.28, QED 0.36
Compound (SMILES): O=C(Nc1cccc(Oc2cccc3[nH]c(=O)[nH]c23)c1)c1ccccc1OC(F)(F)F
InChIKey: XDXDUJSPCAOGCV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 35800 nM (pChEMBL 4.449999809265137)
Descriptors: MW 429.35, ALogP 4.8, HBA 4, HBD 3, PSA 96.21, QED 0.42
Compound (SMILES): O=C(Nc1cccc(Oc2cccc3[nH]c(=O)[nH]c23)c1)c1ccc(F)c(OC(F)(F)F)c1
InChIKey: AEMLUZWJQNMRFC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 27700 nM (pChEMBL 4.559999942779541)
Descriptors: MW 447.34, ALogP 4.94, HBA 4, HBD 3, PSA 96.21, QED 0.38
Compound (SMILES): O=C(Nc1cccc(Oc2cccc3[nH]c(=O)[nH]c23)c1)c1cccc(OC(F)(F)F)c1F
InChIKey: WUOQXYRTBBCBNB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 447.34, ALogP 4.94, HBA 4, HBD 3, PSA 96.21, QED 0.38
Compound (SMILES): CC(C)(C#N)c1cc(Cn2cncn2)cc(-c2ccc(OS(N)(=O)=O)c(Cl)c2)c1
InChIKey: JMRONYPAIQLMMT-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human JEG3 cells by scintillation spectrometry
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 431.91, ALogP 3.03, HBA 7, HBD 1, PSA 123.89, QED 0.64