lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)C1CCN(S(=O)(=O)N2[C@@H]3CC[C@H]2C[C@@H](NC(=O)c2cc4c(cc2Cl)NC(=O)C4)C3)CC1
InChIKey: RBXGJSXTTZNUCX-VBUUOAMHSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Inhibition of human SMYD3 expressed in HEK293T/17 cells using FLAG-tagged MEKK2 as substrate incubated for 30 mins in low air flow area followed by incubation for 24 hrs at 37 degC by Western blot analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 510.06, ALogP 1.83, HBA 5, HBD 2, PSA 102.06, QED 0.63
Compound (SMILES): O=C1Cc2cc(C(=O)N[C@H]3C[C@H]4CC[C@@H](C3)N4S(=O)(=O)N3CCC(NCc4ccccc4)CC3)c(Cl)cc2N1
InChIKey: SSDPURPCLGSTBN-NUNAXRQHSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of SMYD2 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 572.13, ALogP 3.06, HBA 5, HBD 3, PSA 110.85, QED 0.47
Compound (SMILES): NC1CCN(S(=O)(=O)N2[C@@H]3CC[C@H]2C[C@@H](NC(=O)c2cc4c(cc2F)NC(=O)C4)C3)CC1
InChIKey: JSQSRSHRNGNEDX-MUJYYYPQSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Inhibition of human SMYD3 expressed in HEK293T/17 cells using FLAG-tagged MEKK2 as substrate incubated for 30 mins in low air flow area followed by incubation for 24 hrs at 37 degC by Western blot analysis
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 465.55, ALogP 0.71, HBA 5, HBD 3, PSA 124.84, QED 0.6
Compound (SMILES): Cc1cc2c(cc1C(=O)N[C@H]1C[C@H]3CC[C@@H](C1)N3S(=O)(=O)N1CCC(N)CC1)CC(=O)N2
InChIKey: QVMRWCDKIABESJ-BCDXTJNWSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Inhibition of human SMYD3 expressed in HEK293T/17 cells using FLAG-tagged MEKK2 as substrate incubated for 30 mins in low air flow area followed by incubation for 24 hrs at 37 degC by Western blot analysis
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 461.59, ALogP 0.88, HBA 5, HBD 3, PSA 124.84, QED 0.61
Compound (SMILES): NC1CCN(S(=O)(=O)N2[C@@H]3CC[C@H]2C[C@@H](NC(=O)c2ccc4c(c2)CC(=O)N4)C3)CC1
InChIKey: QBSCLRZWNSVWEA-BCDXTJNWSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Inhibition of human SMYD3 expressed in HEK293T/17 cells using FLAG-tagged MEKK2 as substrate incubated for 30 mins in low air flow area followed by incubation for 24 hrs at 37 degC by Western blot analysis
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 447.56, ALogP 0.57, HBA 5, HBD 3, PSA 124.84, QED 0.62
Compound (SMILES): C#CCNC(=O)c1ccc(N2N=C(C)/C(=C/c3ccc(-c4cc(C)c(C)cc4[N+](=O)[O-])o3)C2=O)cc1
InChIKey: NPHGQQXLLBUDCN-JCMHNJIXSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant P300 catalytic domain (1284 to 1673 residues) (unknown origin) using FITC- histone H4 peptide (1 to 19 residues) as substrate by electrophoretic mobility shift assay
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 482.5, ALogP 4.64, HBA 6, HBD 1, PSA 118.05, QED 0.24
Compound (SMILES): O=C1Nc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2/C1=C1/Nc2ccccc2/C1=N\O
InChIKey: ZOGGXBYOGQYIGW-IVGNLCKYSA-N
Target: Serine/threonine-protein kinase 17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEE5
Assay: Inhibition of DRAK1 (unknown origin)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 441.4, ALogP 3.81, HBA 7, HBD 4, PSA 145.96, QED 0.21
Compound (SMILES): O=C1Nc2ccc(NC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)cc2/C1=C1/Nc2ccccc2/C1=N\O
InChIKey: HRSFSLVREYGRTM-IVGNLCKYSA-N
Target: Serine/threonine-protein kinase 17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEE5
Assay: Inhibition of DRAK1 (unknown origin)
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 486.4, ALogP 3.72, HBA 9, HBD 4, PSA 189.1, QED 0.19
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3c(c2)/C(=C2/Nc4ccccc4/C2=N\O)C(=O)N3)cc1
InChIKey: AJRHRTCKQYIHHC-NXGRKYSHSA-N
Target: Serine/threonine-protein kinase 17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEE5
Assay: Inhibition of DRAK1 (unknown origin)
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 410.43, ALogP 4.21, HBA 5, HBD 4, PSA 102.82, QED 0.29
Compound (SMILES): COc1ccc(C(=O)Nc2ccc3c(c2)/C(=C2/Nc4ccccc4/C2=N\O)C(=O)N3)cc1
InChIKey: PKYSCANLQNSBRH-NXGRKYSHSA-N
Target: Serine/threonine-protein kinase 17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEE5
Assay: Inhibition of DRAK1 (unknown origin)
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 426.43, ALogP 3.91, HBA 6, HBD 4, PSA 112.05, QED 0.29
Compound (SMILES): O=C1Nc2ccc(NC(=O)c3ccccc3C(F)(F)F)cc2/C1=C1/Nc2ccccc2/C1=N\O
InChIKey: FKTPDWVDAWOMKC-UWXFNJGLSA-N
Target: Serine/threonine-protein kinase 17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEE5
Assay: Inhibition of DRAK1 (unknown origin)
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 464.4, ALogP 4.92, HBA 5, HBD 4, PSA 102.82, QED 0.25
Compound (SMILES): O=C(COc1cccc(Cl)c1)Nc1ccc2c(c1)/C(=C1/Nc3ccccc3/C1=N\O)C(=O)N2
InChIKey: WXRNDKRLCQNQGX-FYDYZTLLSA-N
Target: Serine/threonine-protein kinase 17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEE5
Assay: Inhibition of DRAK1 (unknown origin)
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 460.88, ALogP 4.32, HBA 6, HBD 4, PSA 112.05, QED 0.26
Compound (SMILES): O=C(/C=C/c1ccccc1)Nc1ccc2c(c1)/C(=C1/Nc3ccccc3/C1=N\O)C(=O)N2
InChIKey: QAKSDJAWBXZYIT-JGPRMFOVSA-N
Target: Serine/threonine-protein kinase 17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEE5
Assay: Inhibition of DRAK1 (unknown origin)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 422.44, ALogP 4.31, HBA 5, HBD 4, PSA 102.82, QED 0.29
Compound (SMILES): O=C1Nc2ccc(NC(=O)c3cccc4ccccc34)cc2/C1=C1/Nc2ccccc2/C1=N\O
InChIKey: HNIJOTMYVHYZJU-KMQMGNEHSA-N
Target: Serine/threonine-protein kinase 17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEE5
Assay: Inhibition of DRAK1 (unknown origin)
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 446.47, ALogP 5.06, HBA 5, HBD 4, PSA 102.82, QED 0.2
Compound (SMILES): CC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3ccccc3)c2)c(Cl)cn1
InChIKey: JMRBTHGMBQQAQI-LJQANCHMSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of human recombinant GST-tagged ERK2 expressed in Escherichia coli using ser/thr 3 Peptide as substrate preincubated for 1 hr measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 398.89, ALogP 4.01, HBA 4, HBD 4, PSA 90.04, QED 0.48
Compound (SMILES): O=C(NCCOc1ccccc1)c1ccc2[nH]nc(-c3ccncc3)c2c1
InChIKey: UAWSGOCKFYPOEX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of human recombinant GST-tagged ERK2 expressed in Escherichia coli using ser/thr 3 Peptide as substrate preincubated for 1 hr measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 63.3 nM (pChEMBL 7.199999809265137)
Descriptors: MW 358.4, ALogP 3.43, HBA 4, HBD 2, PSA 79.9, QED 0.52
Compound (SMILES): O=C(NCCNc1ccccc1)c1ccc2[nH]nc(-c3ccncc3)c2c1
InChIKey: JWLYNOKEWHOJTE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of human recombinant GST-tagged ERK2 expressed in Escherichia coli using ser/thr 3 Peptide as substrate preincubated for 1 hr measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 139.5 nM (pChEMBL 6.860000133514404)
Descriptors: MW 357.42, ALogP 3.47, HBA 4, HBD 3, PSA 82.7, QED 0.46
Compound (SMILES): O=C(NCCCc1ccccc1)c1ccc2[nH]nc(-c3ccncc3)c2c1
InChIKey: SBBYUKLIZAGFLI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of human recombinant GST-tagged ERK1 expressed in Escherichia coli using ser/thr 3 Peptide as substrate preincubated for 1 hr measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 42.9 nM (pChEMBL 7.369999885559082)
Descriptors: MW 356.43, ALogP 3.99, HBA 3, HBD 2, PSA 70.67, QED 0.51
Compound (SMILES): CC(CNC(=O)c1ccc2[nH]nc(-c3ccncc3)c2c1)Oc1ccccc1
InChIKey: DNYVLBDHXAEEAY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of human recombinant GST-tagged ERK1 expressed in Escherichia coli using ser/thr 3 Peptide as substrate preincubated for 1 hr measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 372.43, ALogP 3.82, HBA 4, HBD 2, PSA 79.9, QED 0.54
Compound (SMILES): CC(CNC(=O)c1ccc2[nH]nc(-c3ccncc3)c2c1)OCc1ccccc1
InChIKey: DWYUEDVJYIKOQZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of human recombinant GST-tagged ERK2 expressed in Escherichia coli using ser/thr 3 Peptide as substrate preincubated for 1 hr measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 88.7 nM (pChEMBL 7.050000190734863)
Descriptors: MW 386.46, ALogP 3.96, HBA 4, HBD 2, PSA 79.9, QED 0.5
Compound (SMILES): O=C(NCCc1ccccc1)c1ccc2[nH]nc(-c3ccncc3)c2c1
InChIKey: NBNHPUXLHVMNEK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of human recombinant GST-tagged ERK1 expressed in Escherichia coli using ser/thr 3 Peptide as substrate preincubated for 1 hr measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 38.7 nM (pChEMBL 7.409999847412109)
Descriptors: MW 342.4, ALogP 3.6, HBA 3, HBD 2, PSA 70.67, QED 0.58
Compound (SMILES): O=C(NCc1ccccc1)c1ccc2[nH]nc(-c3ccncc3)c2c1
InChIKey: UEMWDQVZICMXHX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of human recombinant GST-tagged ERK1 expressed in Escherichia coli using ser/thr 3 Peptide as substrate preincubated for 1 hr measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 328.38, ALogP 3.55, HBA 3, HBD 2, PSA 70.67, QED 0.6
Compound (SMILES): O=C(NCCc1cccc(Cl)c1)c1ccc2[nH]nc(-c3ccncc3)c2c1
InChIKey: FDTTYANWYFTIKI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of human recombinant GST-tagged ERK2 expressed in Escherichia coli using ser/thr 3 Peptide as substrate preincubated for 1 hr measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 424.6 nM (pChEMBL 6.369999885559082)
Descriptors: MW 376.85, ALogP 4.25, HBA 3, HBD 2, PSA 70.67, QED 0.55
Compound (SMILES): O=C(NCc1cccc(Cl)c1)c1ccc2[nH]nc(-c3ccncc3)c2c1
InChIKey: XGNWLLMQVIIJHG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of human recombinant GST-tagged ERK1 expressed in Escherichia coli using ser/thr 3 Peptide as substrate preincubated for 1 hr measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 74.2 nM (pChEMBL 7.130000114440918)
Descriptors: MW 362.82, ALogP 4.21, HBA 3, HBD 2, PSA 70.67, QED 0.57
Compound (SMILES): CC(NC(=O)c1ccc2[nH]nc(-c3ccncc3)c2c1)c1cccc(Cl)c1
InChIKey: ZEKIJJKMJBIZDL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of human recombinant GST-tagged ERK1 expressed in Escherichia coli using ser/thr 3 Peptide as substrate preincubated for 1 hr measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 376.85, ALogP 4.77, HBA 3, HBD 2, PSA 70.67, QED 0.54
Compound (SMILES): C[C@H](NC(=O)c1ccc2[nH]nc(-c3ccncc3)c2c1)c1cccc(Cl)c1
InChIKey: ZEKIJJKMJBIZDL-ZDUSSCGKSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of human recombinant GST-tagged ERK2 expressed in Escherichia coli using ser/thr 3 Peptide as substrate preincubated for 1 hr measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 468.6 nM (pChEMBL 6.329999923706055)
Descriptors: MW 376.85, ALogP 4.77, HBA 3, HBD 2, PSA 70.67, QED 0.54
Compound (SMILES): C[C@@H](NC(=O)c1ccc2[nH]nc(-c3ccncc3)c2c1)c1cccc(Cl)c1
InChIKey: ZEKIJJKMJBIZDL-CYBMUJFWSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of human recombinant GST-tagged ERK2 expressed in Escherichia coli using ser/thr 3 Peptide as substrate preincubated for 1 hr measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 25.8 nM (pChEMBL 7.590000152587891)
Descriptors: MW 376.85, ALogP 4.77, HBA 3, HBD 2, PSA 70.67, QED 0.54
Compound (SMILES): CCC(NC(=O)c1ccc2[nH]nc(-c3ccncc3)c2c1)c1cccc(Cl)c1
InChIKey: GHSFSJOGDCXHAZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of human recombinant GST-tagged ERK1 expressed in Escherichia coli using ser/thr 3 Peptide as substrate preincubated for 1 hr measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 78.7 nM (pChEMBL 7.099999904632568)
Descriptors: MW 390.87, ALogP 5.16, HBA 3, HBD 2, PSA 70.67, QED 0.49
Compound (SMILES): CC(C)CC(NC(=O)c1ccc2[nH]nc(-c3ccncc3)c2c1)c1cccc(Cl)c1
InChIKey: NAAALHRVSSIRAA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of human recombinant GST-tagged ERK2 expressed in Escherichia coli using ser/thr 3 Peptide as substrate preincubated for 1 hr measured after 1 hr by Z-LYTE assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 418.93, ALogP 5.8, HBA 3, HBD 2, PSA 70.67, QED 0.42
Compound (SMILES): O=C(N[C@H](CO)c1cccc(Cl)c1)c1ccc2[nH]nc(-c3ccncc3)c2c1
InChIKey: PRQMKPLDKYLQOM-LJQANCHMSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of human recombinant GST-tagged ERK1 expressed in Escherichia coli using ser/thr 3 Peptide as substrate preincubated for 1 hr measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 392.85, ALogP 3.74, HBA 4, HBD 3, PSA 90.9, QED 0.48
Compound (SMILES): O=C(N[C@@H](CO)c1cccc(Cl)c1)c1ccc2[nH]nc(-c3ccncc3)c2c1
InChIKey: PRQMKPLDKYLQOM-IBGZPJMESA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of human recombinant GST-tagged ERK1 expressed in Escherichia coli using ser/thr 3 Peptide as substrate preincubated for 1 hr measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 833 nM (pChEMBL 6.079999923706055)
Descriptors: MW 392.85, ALogP 3.74, HBA 4, HBD 3, PSA 90.9, QED 0.48
Compound (SMILES): O=C(NC(CO)c1cc(Cl)cc(Cl)c1)c1ccc2[nH]nc(-c3ccncc3)c2c1
InChIKey: ILXBVBUJMGFVDC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of human recombinant GST-tagged ERK2 expressed in Escherichia coli using ser/thr 3 Peptide as substrate preincubated for 1 hr measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 61.1 nM (pChEMBL 7.210000038146973)
Descriptors: MW 427.29, ALogP 4.4, HBA 4, HBD 3, PSA 90.9, QED 0.44
Compound (SMILES): CC(NC(=O)c1ccc2[nH]nc(-c3ccncc3)c2c1)c1ccccc1Cl
InChIKey: WYMDRUQTDACYEF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of human recombinant GST-tagged ERK1 expressed in Escherichia coli using ser/thr 3 Peptide as substrate preincubated for 1 hr measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 35.9 nM (pChEMBL 7.449999809265137)
Descriptors: MW 376.85, ALogP 4.77, HBA 3, HBD 2, PSA 70.67, QED 0.54
Compound (SMILES): O=C(NCc1ccccc1Cl)c1ccc2[nH]nc(-c3ccncc3)c2c1
InChIKey: ANAUUYFWVFDXFS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of human recombinant GST-tagged ERK1 expressed in Escherichia coli using ser/thr 3 Peptide as substrate preincubated for 1 hr measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 46.3 nM (pChEMBL 7.329999923706055)
Descriptors: MW 362.82, ALogP 4.21, HBA 3, HBD 2, PSA 70.67, QED 0.57
Compound (SMILES): O=C(NCc1c(Cl)cccc1Cl)c1ccc2[nH]nc(-c3ccncc3)c2c1
InChIKey: BRIHERZGZCDIMX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of human recombinant GST-tagged ERK2 expressed in Escherichia coli using ser/thr 3 Peptide as substrate preincubated for 1 hr measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 153.7 nM (pChEMBL 6.809999942779541)
Descriptors: MW 397.26, ALogP 4.86, HBA 3, HBD 2, PSA 70.67, QED 0.52
Compound (SMILES): O=C(NCc1ccc(Cl)c(F)c1Cl)c1ccc2[nH]nc(-c3ccncc3)c2c1
InChIKey: XCHPMRIRNSGKEK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of human recombinant GST-tagged ERK1 expressed in Escherichia coli using ser/thr 3 Peptide as substrate preincubated for 1 hr measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 29.2 nM (pChEMBL 7.539999961853027)
Descriptors: MW 415.26, ALogP 5, HBA 3, HBD 2, PSA 70.67, QED 0.46
Compound (SMILES): O=C(NC(CO)c1cccc(Cl)c1)c1ccc2[nH]nc(-c3ccncc3)c2c1
InChIKey: PRQMKPLDKYLQOM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of human recombinant GST-tagged ERK1 expressed in Escherichia coli using ser/thr 3 Peptide as substrate preincubated for 1 hr measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 72.4 nM (pChEMBL 7.139999866485596)
Descriptors: MW 392.85, ALogP 3.74, HBA 4, HBD 3, PSA 90.9, QED 0.48
Compound (SMILES): O=C(NC(CO)c1cccc(Cl)c1)c1ccc2[nH]nc(-c3ccccc3)c2c1
InChIKey: UMBKGUHAJYQXKR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of human recombinant GST-tagged ERK2 expressed in Escherichia coli using ser/thr 3 Peptide as substrate preincubated for 1 hr measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 276.4 nM (pChEMBL 6.559999942779541)
Descriptors: MW 391.86, ALogP 4.35, HBA 3, HBD 3, PSA 78.01, QED 0.47
Compound (SMILES): O=C(NC(CO)c1cccc(Cl)c1)c1ccc2[nH]nc(C3CCOCC3)c2c1
InChIKey: QCFBVHCFUXZZKC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of human recombinant GST-tagged ERK2 expressed in Escherichia coli using ser/thr 3 Peptide as substrate preincubated for 1 hr measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 399.88, ALogP 3.57, HBA 4, HBD 3, PSA 87.24, QED 0.61
Compound (SMILES): Cc1cc(-c2n[nH]c3ccc(C(=O)NC(CO)c4cccc(Cl)c4)cc23)ccn1
InChIKey: OMKSHRGIEVKCAP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of human recombinant GST-tagged ERK1 expressed in Escherichia coli using ser/thr 3 Peptide as substrate preincubated for 1 hr measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 53.4 nM (pChEMBL 7.269999980926514)
Descriptors: MW 406.87, ALogP 4.05, HBA 4, HBD 3, PSA 90.9, QED 0.47
Compound (SMILES): O=C(NC(CO)c1cccc(Cl)c1)c1ccc2[nH]nc(-c3ccc(O)c(F)c3)c2c1
InChIKey: HJWORTJKQYPPQB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of human recombinant GST-tagged ERK1 expressed in Escherichia coli using ser/thr 3 Peptide as substrate preincubated for 1 hr measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 425.85, ALogP 4.19, HBA 4, HBD 4, PSA 98.24, QED 0.39
Compound (SMILES): Nc1cc(-c2n[nH]c3ccc(C(=O)NC(CO)c4cccc(Cl)c4)cc23)ccn1
InChIKey: DIJMZIXDGKPCOI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of human recombinant GST-tagged ERK1 expressed in Escherichia coli using ser/thr 3 Peptide as substrate preincubated for 1 hr measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 66.9 nM (pChEMBL 7.170000076293945)
Descriptors: MW 407.86, ALogP 3.32, HBA 5, HBD 4, PSA 116.92, QED 0.4
Compound (SMILES): CC(NC(=O)c1ccc2[nH]nc(-c3cc(F)c(O)c(F)c3)c2c1)c1cccc(Cl)c1
InChIKey: GXIVZOBZHLSGHF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of human recombinant GST-tagged ERK1 expressed in Escherichia coli using ser/thr 3 Peptide as substrate preincubated for 1 hr measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 32.3 nM (pChEMBL 7.489999771118164)
Descriptors: MW 427.84, ALogP 5.36, HBA 3, HBD 3, PSA 78.01, QED 0.41
Compound (SMILES): Cc1cc(-c2n[nH]c3ccc(C(=O)NC(C)c4cccc(Cl)c4)cc23)cc(C)n1
InChIKey: IXXHBQUKYWAYMT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of human recombinant GST-tagged ERK2 expressed in Escherichia coli using ser/thr 3 Peptide as substrate preincubated for 1 hr measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 109.5 nM (pChEMBL 6.960000038146973)
Descriptors: MW 404.9, ALogP 5.39, HBA 3, HBD 2, PSA 70.67, QED 0.48
Compound (SMILES): O=C(NCc1c(Cl)cncc1Cl)c1ccc2[nH]nc(-c3ccncc3)c2c1
InChIKey: BBCPGZQFIGPLPC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of human recombinant GST-tagged ERK1 expressed in Escherichia coli using ser/thr 3 Peptide as substrate preincubated for 1 hr measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 55.5 nM (pChEMBL 7.260000228881836)
Descriptors: MW 398.25, ALogP 4.26, HBA 4, HBD 2, PSA 83.56, QED 0.54
Compound (SMILES): O=C(NCc1ccnc(Cl)c1)c1ccc2[nH]nc(-c3ccncc3)c2c1
InChIKey: BBBIIPZFBLEZDZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of human recombinant GST-tagged ERK1 expressed in Escherichia coli using ser/thr 3 Peptide as substrate preincubated for 1 hr measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 26.4 nM (pChEMBL 7.579999923706055)
Descriptors: MW 363.81, ALogP 3.6, HBA 4, HBD 2, PSA 83.56, QED 0.54
Compound (SMILES): Cc1cc(-c2n[nH]c3ccc(C(=O)NC(C)c4c(Cl)cncc4Cl)cc23)ccn1
InChIKey: IDTNHVSQAQYIPW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of human recombinant GST-tagged ERK1 expressed in Escherichia coli using ser/thr 3 Peptide as substrate preincubated for 1 hr measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 29.3 nM (pChEMBL 7.53000020980835)
Descriptors: MW 426.31, ALogP 5.13, HBA 4, HBD 2, PSA 83.56, QED 0.47
Compound (SMILES): Cc1cc(-c2n[nH]c3ccc(C(=O)NC(C)c4ccncc4)cc23)ccn1
InChIKey: BLNCMEUSLQBALM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of human recombinant GST-tagged ERK2 expressed in Escherichia coli using ser/thr 3 Peptide as substrate preincubated for 1 hr measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 225.8 nM (pChEMBL 6.650000095367432)
Descriptors: MW 357.42, ALogP 3.82, HBA 4, HBD 2, PSA 83.56, QED 0.58
Compound (SMILES): Cc1cc(-c2n[nH]c3ccc(C(=O)NCc4c(Cl)cnc(Cl)c4Cl)cc23)ccn1
InChIKey: RPEZEVLVOQKGCV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of human recombinant GST-tagged ERK1 expressed in Escherichia coli using ser/thr 3 Peptide as substrate preincubated for 1 hr measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 446.73, ALogP 5.22, HBA 4, HBD 2, PSA 83.56, QED 0.42
Compound (SMILES): Cc1cc(-c2n[nH]c3ccc(C(=O)NC(C)c4c(Cl)cnc(Cl)c4Cl)cc23)ccn1
InChIKey: QGUTWNCPUVAIQV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of human recombinant GST-tagged ERK1 expressed in Escherichia coli using ser/thr 3 Peptide as substrate preincubated for 1 hr measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 22.2 nM (pChEMBL 7.650000095367432)
Descriptors: MW 460.75, ALogP 5.78, HBA 4, HBD 2, PSA 83.56, QED 0.38
Compound (SMILES): Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@@H](C)c4c(Cl)cccc4Cl)cc23)ccn1
InChIKey: SVZFHBDBECKIKZ-ZDUSSCGKSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of human recombinant GST-tagged ERK1 expressed in Escherichia coli using ser/thr 3 Peptide as substrate preincubated for 1 hr measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 19.4 nM (pChEMBL 7.710000038146973)
Descriptors: MW 425.32, ALogP 5.73, HBA 3, HBD 2, PSA 70.67, QED 0.44
Compound (SMILES): Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@H](C)c4c(Cl)cccc4Cl)cc23)ccn1
InChIKey: SVZFHBDBECKIKZ-CYBMUJFWSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of human recombinant GST-tagged ERK2 expressed in Escherichia coli using ser/thr 3 Peptide as substrate preincubated for 1 hr measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 632 nM (pChEMBL 6.199999809265137)
Descriptors: MW 425.32, ALogP 5.73, HBA 3, HBD 2, PSA 70.67, QED 0.44
Compound (SMILES): CCN1CCOc2ccc(C(=O)Nc3nnc(C4CC4)s3)cc21
InChIKey: HLWKISDEYFIAEV-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human recombinant EP3 receptor expressed in human Chem1 cell membrane by scintillation proximity assay
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 330.41, ALogP 2.89, HBA 6, HBD 1, PSA 67.35, QED 0.93
Compound (SMILES): Cn1ncc2ccc(C(=O)Nc3nnc(C4CC4)s3)cc21
InChIKey: ASGBLYAYFRYYAE-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human recombinant EP3 receptor expressed in human Chem1 cell membrane by scintillation proximity assay
Measurement: Ki = 1066 nM (pChEMBL 5.96999979019165)
Descriptors: MW 299.36, ALogP 2.55, HBA 6, HBD 1, PSA 72.7, QED 0.81
Compound (SMILES): Cn1ncc2cc(C(=O)Nc3nnc(C4CC4)s3)ccc21
InChIKey: NLBFOTBSUFNAJN-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human recombinant EP3 receptor expressed in human Chem1 cell membrane by scintillation proximity assay
Measurement: Ki = 5890 nM (pChEMBL 5.230000019073486)
Descriptors: MW 299.36, ALogP 2.55, HBA 6, HBD 1, PSA 72.7, QED 0.81
Compound (SMILES): CCn1ncc2ccc(C(=O)Nc3nnc(C4CC4)s3)cc21
InChIKey: KWDCFGRMRIZGMV-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human recombinant EP3 receptor expressed in human Chem1 cell membrane by scintillation proximity assay
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 313.39, ALogP 3.04, HBA 6, HBD 1, PSA 72.7, QED 0.8
Compound (SMILES): CC(C)n1ncc2ccc(C(=O)Nc3nnc(C4CC4)s3)cc21
InChIKey: IJUZUIJUNJWLQQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human recombinant EP3 receptor expressed in human Chem1 cell membrane by scintillation proximity assay
Measurement: Ki = 584 nM (pChEMBL 6.230000019073486)
Descriptors: MW 327.41, ALogP 3.6, HBA 6, HBD 1, PSA 72.7, QED 0.79
Compound (SMILES): Cn1ncc2ncc(C(=O)Nc3nnc(C4CC4)s3)cc21
InChIKey: OTMIPIYCFYOFNE-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human recombinant EP3 receptor expressed in human Chem1 cell membrane by scintillation proximity assay
Measurement: Ki > 9650 nM (pChEMBL 5.014999866485596)
Descriptors: MW 300.35, ALogP 1.95, HBA 7, HBD 1, PSA 85.59, QED 0.8
Compound (SMILES): CCn1ncc2c(Cl)cc(C(=O)Nc3nnc(C4CC4)s3)cc21
InChIKey: IRABSHZNSSYRSW-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human recombinant EP3 receptor expressed in human Chem1 cell membrane by scintillation proximity assay
Measurement: Ki = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 347.83, ALogP 3.69, HBA 6, HBD 1, PSA 72.7, QED 0.78
Compound (SMILES): CCn1ncc2c(F)cc(C(=O)Nc3nnc(C4CC4)s3)cc21
InChIKey: NFPDJHLZKGIIED-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human recombinant EP3 receptor expressed in human Chem1 cell membrane by scintillation proximity assay
Measurement: Ki = 38.3 nM (pChEMBL 7.420000076293945)
Descriptors: MW 331.38, ALogP 3.18, HBA 6, HBD 1, PSA 72.7, QED 0.8
Compound (SMILES): CCn1ncc2c(F)cc(C(=O)Nc3nnc(C4(C)CN(C(C)=O)C4)s3)cc21
InChIKey: RYCJZUZCAUQVPQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human recombinant EP3 receptor expressed in human Chem1 cell membrane by scintillation proximity assay
Measurement: Ki = 64.5 nM (pChEMBL 7.190000057220459)
Descriptors: MW 402.46, ALogP 2.42, HBA 7, HBD 1, PSA 93.01, QED 0.72
Compound (SMILES): CCn1ncc2c(F)cc(C(=O)Nc3nnc(C4(C)CCN(C(C)=O)C4)s3)cc21
InChIKey: UIGLMPYLQNQNPL-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human recombinant EP3 receptor expressed in human Chem1 cell membrane by scintillation proximity assay
Measurement: Ki = 53.1 nM (pChEMBL 7.28000020980835)
Descriptors: MW 416.48, ALogP 2.81, HBA 7, HBD 1, PSA 93.01, QED 0.71
Compound (SMILES): CCn1ncc2c(F)cc(C(=O)Nc3nnc(C4(C)CCN(C(C)=O)CC4)s3)cc21
InChIKey: GZVQBPFAIJXOPP-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human recombinant EP3 receptor expressed in human Chem1 cell membrane by scintillation proximity assay
Measurement: Ki = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 430.51, ALogP 3.2, HBA 7, HBD 1, PSA 93.01, QED 0.69
Compound (SMILES): CCn1ncc2c(F)cc(C(=O)Nc3nnc(C4(C)CCN(C(=O)CO)CC4)s3)cc21
InChIKey: HDKHSTMAQKVCNQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human recombinant EP3 receptor expressed in human Chem1 cell membrane by scintillation proximity assay
Measurement: Ki = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 446.51, ALogP 2.17, HBA 8, HBD 2, PSA 113.24, QED 0.62
Compound (SMILES): CCn1ncc2c(F)cc(C(=O)Nc3nnc(C4(C)CCN(C(=O)C(C)O)CC4)s3)cc21
InChIKey: XTLUAYYIQIKKGV-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human recombinant EP3 receptor expressed in human Chem1 cell membrane by scintillation proximity assay
Measurement: Ki = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 460.54, ALogP 2.56, HBA 8, HBD 2, PSA 113.24, QED 0.61
Compound (SMILES): CCn1ncc2c(F)cc(C(=O)Nc3nnc(C4(C)CCN(C(=O)C(C)(C)O)CC4)s3)cc21
InChIKey: SEEMGOZGWDILNT-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human recombinant EP3 receptor expressed in human Chem1 cell membrane by scintillation proximity assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 474.56, ALogP 2.95, HBA 8, HBD 2, PSA 113.24, QED 0.59
Compound (SMILES): O=c1cc(COCc2ccccc2)n(COCc2ccccc2)c(=O)[nH]1
InChIKey: HJXWFBLCVGVZRW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild type reverse transcriptase p66/p51 using poly(rA) template and measured after 40 mins by picogreen based spectrofluorometry
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 352.39, ALogP 2.43, HBA 5, HBD 1, PSA 73.32, QED 0.68
Compound (SMILES): Cc1ccc(COCc2cc(=O)[nH]c(=O)n2COCc2ccccc2)cc1
InChIKey: VZORLJBBKUWKJP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild type reverse transcriptase p66/p51 using poly(rA) template and measured after 40 mins by picogreen based spectrofluorometry
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 366.42, ALogP 2.74, HBA 5, HBD 1, PSA 73.32, QED 0.67
Compound (SMILES): O=c1cc(COCc2ccc(Cl)cc2)n(COCc2ccccc2)c(=O)[nH]1
InChIKey: CGKYUJUYGXTCKM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild type reverse transcriptase p66/p51 using poly(rA) template and measured after 40 mins by picogreen based spectrofluorometry
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 386.84, ALogP 3.08, HBA 5, HBD 1, PSA 73.32, QED 0.65
Compound (SMILES): O=c1[nH]c(=O)n(COCc2ccccc2)c(COCc2ccccc2)c1Cl
InChIKey: WOKFCGATHAIAHY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild type reverse transcriptase p66/p51 using poly(rA) template and measured after 40 mins by picogreen based spectrofluorometry
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 386.84, ALogP 3.08, HBA 5, HBD 1, PSA 73.32, QED 0.65
Compound (SMILES): O=c1[nH]c(=O)n(COCc2ccccc2)c(COCc2ccccc2)c1Br
InChIKey: PWQYXFJKYHVUGL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild type reverse transcriptase p66/p51 using poly(rA) template and measured after 40 mins by picogreen based spectrofluorometry
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 431.29, ALogP 3.19, HBA 5, HBD 1, PSA 73.32, QED 0.59
Compound (SMILES): O=c1[nH]c(=O)n(COCc2ccccc2)c(COCc2ccc(Cl)cc2)c1Br
InChIKey: XNTUATZAQGDKBK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild type reverse transcriptase p66/p51 using poly(rA) template and measured after 40 mins by picogreen based spectrofluorometry
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 465.73, ALogP 3.84, HBA 5, HBD 1, PSA 73.32, QED 0.55
Compound (SMILES): Cc1ccc(COCc2c(Br)c(=O)[nH]c(=O)n2COCc2ccccc2)cc1
InChIKey: PZVYTGUXICZWOE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild type reverse transcriptase p66/p51 using poly(rA) template and measured after 40 mins by picogreen based spectrofluorometry
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 445.31, ALogP 3.5, HBA 5, HBD 1, PSA 73.32, QED 0.58
Compound (SMILES): O=c1[nH]c(=O)n(COCc2ccccc2)c(COCc2ccccc2)c1I
InChIKey: APSCUWZOLUYNPV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild type reverse transcriptase p66/p51 using poly(rA) template and measured after 40 mins by picogreen based spectrofluorometry
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 478.29, ALogP 3.03, HBA 5, HBD 1, PSA 73.32, QED 0.51
Compound (SMILES): Cc1cc(C)cc(COCn2c(COCc3ccccc3)cc(=O)[nH]c2=O)c1
InChIKey: DHCQNWBVSQQYQP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild type reverse transcriptase p66/p51 using poly(rA) template and measured after 40 mins by picogreen based spectrofluorometry
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 380.44, ALogP 3.04, HBA 5, HBD 1, PSA 73.32, QED 0.65
Compound (SMILES): O=c1cc(COCc2ccccc2)n(COCc2cc(Cl)cc(Cl)c2)c(=O)[nH]1
InChIKey: HWUBBYOGNJQOCP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild type reverse transcriptase p66/p51 using poly(rA) template and measured after 40 mins by picogreen based spectrofluorometry
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 421.28, ALogP 3.73, HBA 5, HBD 1, PSA 73.32, QED 0.6
Compound (SMILES): N#Cc1ccc(COCn2c(COCc3ccccc3)cc(=O)[nH]c2=O)cc1
InChIKey: VWOLOXFIIPUENX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild type reverse transcriptase p66/p51 using poly(rA) template and measured after 40 mins by picogreen based spectrofluorometry
Measurement: IC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 377.4, ALogP 2.3, HBA 6, HBD 1, PSA 97.11, QED 0.65
Compound (SMILES): CC(C)CCOCn1c(COCc2ccccc2)cc(=O)[nH]c1=O
InChIKey: PIESKHWFZYQKMO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild type reverse transcriptase p66/p51 using poly(rA) template and measured after 40 mins by picogreen based spectrofluorometry
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 332.4, ALogP 2.27, HBA 5, HBD 1, PSA 73.32, QED 0.72
Compound (SMILES): CCN1c2cc(-c3cn[nH]c3)ccc2C(=O)NC1(C)C
InChIKey: ASEAOWRSJOFNLO-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of N-terminal FLAG-tagged PKCtheta (unknown origin) expressed in baculovirus preincubated for 5 mins using fluorescein-PKC substrate measured after 60 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 270.34, ALogP 2.38, HBA 3, HBD 2, PSA 61.02, QED 0.88
Compound (SMILES): CCN1c2cc(-c3c[nH]nc3C)ccc2C(=O)NC1(C)C
InChIKey: HDIHIEKPJSPHMG-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of N-terminal FLAG-tagged PKCtheta (unknown origin) expressed in baculovirus preincubated for 5 mins using fluorescein-PKC substrate measured after 60 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 284.36, ALogP 2.69, HBA 3, HBD 2, PSA 61.02, QED 0.89
Compound (SMILES): CCN1c2cc(-c3c(C)n[nH]c3C)ccc2C(=O)NC1(C)C
InChIKey: DUTODZZHAPKLHS-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of N-terminal FLAG-tagged PKCtheta (unknown origin) expressed in baculovirus preincubated for 5 mins using fluorescein-PKC substrate measured after 60 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 298.39, ALogP 3, HBA 3, HBD 2, PSA 61.02, QED 0.9
Compound (SMILES): CCN1c2cc(-c3c[nH]c4ncccc34)ccc2C(=O)NC1(C)C
InChIKey: UKRXHPVOPANDEO-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of N-terminal FLAG-tagged PKCtheta (unknown origin) expressed in baculovirus preincubated for 5 mins using fluorescein-PKC substrate measured after 60 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 320.4, ALogP 3.54, HBA 3, HBD 2, PSA 61.02, QED 0.76
Compound (SMILES): CCN1c2cc(-n3c(=O)[nH]c4ncccc43)ccc2C(=O)NC1(C)C
InChIKey: GILPLWUKAXFPKQ-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta in human Jurkat cells after overnight incubation by luminescence analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 337.38, ALogP 2.02, HBA 5, HBD 2, PSA 83.02, QED 0.75
Compound (SMILES): CC1(C)NC(=O)c2ccc(-n3c(=O)[nH]c4ncccc43)cc2N1CC1CC1
InChIKey: WWMNGOSHFBCVEU-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta in human Jurkat cells after overnight incubation by luminescence analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 363.42, ALogP 2.41, HBA 5, HBD 2, PSA 83.02, QED 0.75
Compound (SMILES): CC(C)CN1c2cc(-n3c(=O)[nH]c4ncccc43)ccc2C(=O)NC1(C)C
InChIKey: FTRBZYYFOYQTAW-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta in human Jurkat cells after overnight incubation by luminescence analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 365.44, ALogP 2.66, HBA 5, HBD 2, PSA 83.02, QED 0.75
Compound (SMILES): CC1(C)NC(=O)c2ccc(-n3c(=O)[nH]c4ncccc43)cc2N1c1ccccc1
InChIKey: ANLCBQGNKKBHQA-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of N-terminal FLAG-tagged PKCtheta (unknown origin) expressed in baculovirus preincubated for 5 mins using fluorescein-PKC substrate measured after 60 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 385.43, ALogP 3.33, HBA 5, HBD 2, PSA 83.02, QED 0.55
Compound (SMILES): CC1(C)NC(=O)c2ccc(-n3c(=O)[nH]c4ncccc43)cc2N1CC1CCCC1
InChIKey: BXNZKXXQSCODGG-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta in human Jurkat cells after overnight incubation by luminescence analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 391.48, ALogP 3.19, HBA 5, HBD 2, PSA 83.02, QED 0.72
Compound (SMILES): CC1(C)NC(=O)c2ccc(-n3c(=O)[nH]c4ncccc43)cc2N1Cc1ccccc1
InChIKey: LOPPJVYTMBRTCK-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta in human Jurkat cells after overnight incubation by luminescence analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 399.45, ALogP 3.2, HBA 5, HBD 2, PSA 83.02, QED 0.55
Compound (SMILES): CC1(C)NC(=O)c2ccc(-n3c(=O)[nH]c4ncccc43)cc2N1CCc1ccccc1
InChIKey: HBYMQMHLHBGLQB-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta in human Jurkat cells after overnight incubation by luminescence analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 413.48, ALogP 3.24, HBA 5, HBD 2, PSA 83.02, QED 0.54
Compound (SMILES): CC1(C)NC(=O)c2ccc(-n3c(=O)[nH]c4ncccc43)cc2N1Cc1cccnc1
InChIKey: XEPXNHOMZLBETC-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of N-terminal FLAG-tagged PKCtheta (unknown origin) expressed in baculovirus preincubated for 5 mins using fluorescein-PKC substrate measured after 60 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 400.44, ALogP 2.59, HBA 6, HBD 2, PSA 95.91, QED 0.55
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2cccc3c2C(=O)N(c2cccnc2)C3=O)cc1
InChIKey: OGJSNZSJOJMCBV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity at CCR9 receptor in human MOLT4 cells assessed as inhibition of CCL25-induced increase in intracellular calcium level preincubated for 1 hr followed CCL25 addition by FLIPR assay
Measurement: Ki = 479 nM (pChEMBL 6.320000171661377)
Descriptors: MW 435.51, ALogP 3.98, HBA 5, HBD 1, PSA 96.44, QED 0.63
Compound (SMILES): O=C1c2cccc(NS(=O)(=O)c3cccc(C(F)(F)F)c3)c2C(=O)N1c1cccnc1
InChIKey: CYTCBYNLWKLCAZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity at CCR9 receptor in human MOLT4 cells assessed as inhibition of CCL25-induced increase in intracellular calcium level preincubated for 1 hr followed CCL25 addition by FLIPR assay
Measurement: Ki = 2713 nM (pChEMBL 5.570000171661377)
Descriptors: MW 447.39, ALogP 3.7, HBA 5, HBD 1, PSA 96.44, QED 0.62
Compound (SMILES): O=C1c2cccc(NS(=O)(=O)c3ccc(OC(F)(F)F)cc3)c2C(=O)N1c1cccnc1
InChIKey: YYRIKAFSDFNFNU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity at CCR9 receptor in human MOLT4 cells assessed as inhibition of CCL25-induced increase in intracellular calcium level preincubated for 1 hr followed CCL25 addition by FLIPR assay
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 463.39, ALogP 3.58, HBA 6, HBD 1, PSA 105.67, QED 0.58
Compound (SMILES): O=C1c2cccc(NS(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)c2C(=O)N1c1cccnc1
InChIKey: JVTUAKYASFFLST-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity at CCR9 receptor in human MOLT4 cells assessed as inhibition of CCL25-induced increase in intracellular calcium level preincubated for 1 hr followed CCL25 addition by FLIPR assay
Measurement: Ki = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 481.84, ALogP 4.36, HBA 5, HBD 1, PSA 96.44, QED 0.56
Compound (SMILES): O=C1c2cccc(NS(=O)(=O)c3ccc(F)c(C(F)(F)F)c3)c2C(=O)N1c1cccnc1
InChIKey: SEAHNBOILLVGTO-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity at CCR9 receptor in human MOLT4 cells assessed as inhibition of CCL25-induced increase in intracellular calcium level preincubated for 1 hr followed CCL25 addition by FLIPR assay
Measurement: Ki = 1322 nM (pChEMBL 5.880000114440918)
Descriptors: MW 465.38, ALogP 3.84, HBA 5, HBD 1, PSA 96.44, QED 0.47
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2cccc3c2C(=O)N(Cc2cccnc2)C3=O)cc1
InChIKey: ULQNFTDICJMQAO-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity at CCR9 receptor in human MOLT4 cells assessed as inhibition of CCL25-induced increase in intracellular calcium level preincubated for 1 hr followed CCL25 addition by FLIPR assay
Measurement: Ki = 618 nM (pChEMBL 6.210000038146973)
Descriptors: MW 449.53, ALogP 3.98, HBA 5, HBD 1, PSA 96.44, QED 0.59
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)c3c2C(=O)N(c2cccnc2)C3=O)cc1
InChIKey: ZEOGVHASCNLJAQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity at CCR9 receptor in human MOLT4 cells assessed as inhibition of CCL25-induced increase in intracellular calcium level preincubated for 1 hr followed CCL25 addition by FLIPR assay
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 469.95, ALogP 4.63, HBA 5, HBD 1, PSA 96.44, QED 0.56