lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(NCC2CCNCC2)nc2c1nnn2-c1cccc(N(C)C)c1
InChIKey: OBDXCRBDQSNJEP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 expressed in H1299 cells assessed as inhibition of BAD phosphorylation at S112 in absense of serum
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 381.48, ALogP 2.3, HBA 8, HBD 2, PSA 80.13, QED 0.68
Compound (SMILES): FC(F)(F)Oc1cccc(-n2nnc3cc(Cl)c(NCC4CCNCC4)nc32)c1
InChIKey: WNTHOTLXPLDFPC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 expressed in H1299 cells assessed as inhibition of BAD phosphorylation at S112 in absense of serum
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 426.83, ALogP 3.78, HBA 7, HBD 2, PSA 76.89, QED 0.65
Compound (SMILES): COc1ccc(N2Cc3cnc(Nc4ccccc4)nc3N([C@@H]3CC[C@@H](O)C3)C2=O)cc1
InChIKey: NDEFXZOKPREYOV-WOJBJXKFSA-N
Target: Ephrin type-B receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P54753
Assay: Inhibition of EphB3
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 431.5, ALogP 4.09, HBA 6, HBD 2, PSA 90.82, QED 0.63
Compound (SMILES): CN1CCC(CNc2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)CC1
InChIKey: MHXGEROHKGDZGO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Competitive inhibition of PIM2 in presence of ATP
Measurement: IC50 = 363 nM (pChEMBL 6.440000057220459)
Descriptors: MW 405.42, ALogP 4.05, HBA 6, HBD 1, PSA 54.69, QED 0.69
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5cc6ccccc6cc5[nH]4)nn3C)nc2n(CCC)c1=O
InChIKey: ONUNEGDGDVVGMV-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human recombinant adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced [3H]cAMP production after 150 mins by scintillation counting
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 512.57, ALogP 3.72, HBA 9, HBD 2, PSA 128.41, QED 0.32
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5cc([N+](=O)[O-])ccc5[nH]4)nn3C)nc2n(CCC)c1=O
InChIKey: UGXUMUCIAPNGRV-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human recombinant adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced [3H]cAMP production after 150 mins by scintillation counting
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 507.51, ALogP 2.47, HBA 11, HBD 2, PSA 171.55, QED 0.23
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5ccccc5[nH]4)nn3C)nc2n(CCC)c1=O
InChIKey: VMGLDEBIBHDXQD-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human recombinant adenosine A3 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 462.51, ALogP 2.56, HBA 9, HBD 2, PSA 128.41, QED 0.36
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5cc(F)ccc5[nH]4)nn3C)nc2n(CCC)c1=O
InChIKey: ROBJWIQRQGBAFC-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human recombinant adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced [3H]cAMP production after 150 mins by scintillation counting
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 480.5, ALogP 2.7, HBA 9, HBD 2, PSA 128.41, QED 0.35
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5cc(Cl)ccc5[nH]4)nn3C)nc2n(CCC)c1=O
InChIKey: CFBQPTSLYXMALX-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human recombinant adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced [3H]cAMP production after 150 mins by scintillation counting
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 496.96, ALogP 3.22, HBA 9, HBD 2, PSA 128.41, QED 0.34
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5cc(OC)ccc5[nH]4)nn3C)nc2n(CCC)c1=O
InChIKey: BYJMNXISKBEGMP-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human recombinant adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced [3H]cAMP production after 150 mins by scintillation counting
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 492.54, ALogP 2.57, HBA 10, HBD 2, PSA 137.64, QED 0.32
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5cc(Br)ccc5[nH]4)nn3C)nc2n(CCC)c1=O
InChIKey: DOKHKQAPSVBYBJ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human recombinant adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced [3H]cAMP production after 150 mins by scintillation counting
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 541.41, ALogP 3.32, HBA 9, HBD 2, PSA 128.41, QED 0.31
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5cc(C(F)(F)F)ccc5[nH]4)nn3C)nc2n(CCC)c1=O
InChIKey: VTNFCZODLYWAOK-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human recombinant adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced [3H]cAMP production after 150 mins by scintillation counting
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 530.51, ALogP 3.58, HBA 9, HBD 2, PSA 128.41, QED 0.32
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5cc(C)ccc5[nH]4)nn3C)nc2n(CCC)c1=O
InChIKey: XLZPLKDYAYMHNY-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human recombinant adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced [3H]cAMP production after 150 mins by scintillation counting
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 476.54, ALogP 2.87, HBA 9, HBD 2, PSA 128.41, QED 0.35
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5cc(C(=O)OCC)ccc5[nH]4)nn3C)nc2n(CCC)c1=O
InChIKey: RGFBJSPEJIIMNV-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human recombinant adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced [3H]cAMP production after 150 mins by scintillation counting
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 534.58, ALogP 2.74, HBA 11, HBD 2, PSA 154.71, QED 0.26
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5cc(C(=O)O)ccc5[nH]4)nn3C)nc2n(CCC)c1=O
InChIKey: ZACICKPVHVNXJX-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human recombinant adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced [3H]cAMP production after 150 mins by scintillation counting
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 506.52, ALogP 2.26, HBA 10, HBD 3, PSA 165.71, QED 0.27
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5c(C)cccc5[nH]4)nn3C)nc2n(CCC)c1=O
InChIKey: RHKYMFDJXMOSJT-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human recombinant adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced [3H]cAMP production after 150 mins by scintillation counting
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 476.54, ALogP 2.87, HBA 9, HBD 2, PSA 128.41, QED 0.35
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5c(Cl)cc(C(F)(F)F)cc5[nH]4)nn3C)nc2n(CCC)c1=O
InChIKey: WKXKCXMIZAUYBL-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human recombinant adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced [3H]cAMP production after 150 mins by scintillation counting
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 564.96, ALogP 4.23, HBA 9, HBD 2, PSA 128.41, QED 0.29
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5c(C(F)(F)F)cc(C(F)(F)F)cc5[nH]4)nn3C)nc2n(CCC)c1=O
InChIKey: RSOSRONOSYJDHN-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human recombinant adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced [3H]cAMP production after 150 mins by scintillation counting
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 598.51, ALogP 4.6, HBA 9, HBD 2, PSA 128.41, QED 0.25
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5cc(Cl)c(F)cc5[nH]4)nn3C)nc2n(CCC)c1=O
InChIKey: RIEYPMKWQZWMSS-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human recombinant adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced [3H]cAMP production after 150 mins by scintillation counting
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 514.95, ALogP 3.35, HBA 9, HBD 2, PSA 128.41, QED 0.33
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5cc(C)c(C)cc5[nH]4)nn3C)nc2n(CCC)c1=O
InChIKey: UHQMCVOXCIEAFP-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human recombinant adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced [3H]cAMP production after 150 mins by scintillation counting
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 490.57, ALogP 3.18, HBA 9, HBD 2, PSA 128.41, QED 0.34
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc(=O)c5ccccc5[nH]4)nn3C)nc2n(CCC)c1=O
InChIKey: MKTURYJRZQGYAQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human recombinant adenosine A3 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 490.52, ALogP 1.92, HBA 10, HBD 2, PSA 145.48, QED 0.34
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5ncncc5[nH]4)nn3C)nc2n(CCC)c1=O
InChIKey: QXSSAXJZEFGCLX-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human recombinant adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced [3H]cAMP production after 150 mins by scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 464.49, ALogP 1.35, HBA 11, HBD 2, PSA 154.19, QED 0.35
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4noc(-c5cccc(OC)c5)n4)nn3C)nc2n(CCC)c1=O
InChIKey: OQXWNCXKKYHQJW-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human recombinant adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced [3H]cAMP production after 150 mins by scintillation counting
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 520.55, ALogP 2.74, HBA 12, HBD 1, PSA 147.88, QED 0.29
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5ccccc5[nH]4)no3)nc2n(CCC)c1=O
InChIKey: BFWGUIMAVHGBDL-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human recombinant adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced [3H]cAMP production after 150 mins by scintillation counting
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 449.47, ALogP 2.82, HBA 9, HBD 2, PSA 136.62, QED 0.37
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5cc(Cl)ccc5[nH]4)no3)nc2n(CCC)c1=O
InChIKey: GKBPCBTUPPBPDV-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human recombinant adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced [3H]cAMP production after 150 mins by scintillation counting
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 483.92, ALogP 3.47, HBA 9, HBD 2, PSA 136.62, QED 0.34
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5cc(Br)ccc5[nH]4)no3)nc2n(CCC)c1=O
InChIKey: PZXWNFHYCQSQAL-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human recombinant adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced [3H]cAMP production after 150 mins by scintillation counting
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 528.37, ALogP 3.58, HBA 9, HBD 2, PSA 136.62, QED 0.31
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5cc(C(F)(F)F)ccc5[nH]4)no3)nc2n(CCC)c1=O
InChIKey: MNIHHYOLPVXGES-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human recombinant adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced [3H]cAMP production after 150 mins by scintillation counting
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 517.47, ALogP 3.84, HBA 9, HBD 2, PSA 136.62, QED 0.32
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5cc(OC)ccc5[nH]4)no3)nc2n(CCC)c1=O
InChIKey: USFUXWNLUXTWDF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human recombinant adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced [3H]cAMP production after 150 mins by scintillation counting
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 479.5, ALogP 2.83, HBA 10, HBD 2, PSA 145.85, QED 0.33
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5cc(Cl)c(F)cc5[nH]4)no3)nc2n(CCC)c1=O
InChIKey: KZZQMKPCBPMZPV-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human recombinant adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced [3H]cAMP production after 150 mins by scintillation counting
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 501.91, ALogP 3.61, HBA 9, HBD 2, PSA 136.62, QED 0.33
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5c(Cl)cc(C(F)(F)F)cc5[nH]4)no3)nc2n(CCC)c1=O
InChIKey: QCNVCRXSWYLHNE-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human recombinant adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced [3H]cAMP production after 150 mins by scintillation counting
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 551.91, ALogP 4.49, HBA 9, HBD 2, PSA 136.62, QED 0.29
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5c(C(F)(F)F)cc(C(F)(F)F)cc5[nH]4)no3)nc2n(CCC)c1=O
InChIKey: CGEMHBASDGRUSC-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human recombinant adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced [3H]cAMP production after 150 mins by scintillation counting
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 585.47, ALogP 4.85, HBA 9, HBD 2, PSA 136.62, QED 0.25
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(=O)[nH]n3C)nc2n(CCC)c1=O
InChIKey: QBKBEKACNQYKGJ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human recombinant adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced [3H]cAMP production after 150 mins by scintillation counting
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 332.36, ALogP 0.4, HBA 7, HBD 2, PSA 110.47, QED 0.7
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(=O)[nH]n3C)cc2n(CCC)c1=O
InChIKey: XTPGQKWWIMCPGM-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human recombinant adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced [3H]cAMP production after 150 mins by scintillation counting
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 331.38, ALogP 1.01, HBA 6, HBD 2, PSA 97.58, QED 0.73
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5ccccc5[nH]4)nn3C)cc2n(CCC)c1=O
InChIKey: DSNWPXFUFSXEPQ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human recombinant adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced [3H]cAMP production after 150 mins by scintillation counting
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 461.53, ALogP 3.17, HBA 8, HBD 2, PSA 115.52, QED 0.37
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCC(=O)Nc4ccc(F)cc4)nn3C)cc2n(CCC)c1=O
InChIKey: NZLUWVFBFQTKLH-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human recombinant adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced [3H]cAMP production after 150 mins by scintillation counting
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 482.52, ALogP 2.87, HBA 8, HBD 2, PSA 115.94, QED 0.38
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCC(=O)Nc4ccc5c(c4)OCO5)nn3C)cc2n(CCC)c1=O
InChIKey: LIDSLGCUDZIDST-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human recombinant adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced [3H]cAMP production after 150 mins by scintillation counting
Measurement: IC50 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 508.54, ALogP 2.46, HBA 10, HBD 2, PSA 134.4, QED 0.35
Compound (SMILES): FC(F)(F)c1ccccc1-c1ccc2[nH]c(/C=C/C3CCCCC3)nc2c1
InChIKey: UJDYXOAGLLGCSW-JLHYYAGUSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of recombinant CYP2C9
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 370.42, ALogP 6.84, HBA 1, HBD 1, PSA 28.68, QED 0.54
Compound (SMILES): CCn1c(-c2nonc2N)nc2cncc(C(=O)N3CC[C@H](N)C3)c21
InChIKey: PHWHNHYZZNJPLB-QMMMGPOBSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 342.36, ALogP 0.26, HBA 9, HBD 2, PSA 141.98, QED 0.69
Compound (SMILES): C[C@@H](c1ccccc1)[C@@H](C(=O)Nc1ccc(I)cc1F)N1C(=O)N[C@H](c2ccc(OC[C@H](O)CO)cc2)C1=O
InChIKey: MEPDJWRMAAUPBM-VGUPLNMOSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 in human MIA PaCa-2 cells assessed as inhibition of ERK phosphorylation by Western blot analysis
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 647.44, ALogP 3.57, HBA 6, HBD 4, PSA 128.2, QED 0.2
Compound (SMILES): CN[C@H]1CC[C@@H](N2CCc3ccc(NC(=N)c4cccs4)cc32)CC1
InChIKey: HGVUTNMCDMGTOE-WOVMCDHWSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q06518
Assay: Inhibition of rat recombinant iNOS expressed in baculovirus infected insect Sf9 cells assessed as conversion of [3H]L-arginine to [3H]L-citrulline incubated for 15 mins prior to substrate addition measured after 45 mins by liquid scintillation counting
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 354.52, ALogP 4.08, HBA 4, HBD 3, PSA 51.15, QED 0.57
Compound (SMILES): C[C@@](CCc1ccc(-c2ccccc2)cc1)(C(=O)NO)S(C)(=O)=O
InChIKey: GDYIQUFNICPYHF-GOSISDBHSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of human MMP7
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 347.44, ALogP 2.59, HBA 4, HBD 2, PSA 83.47, QED 0.62
Compound (SMILES): O=C(Nc1cccc2cccnc12)c1ccc(N2C(=O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1
InChIKey: LFGACFGWTJMDPZ-ALFLXDJESA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of recombinant human N-terminal His-GST-tagged TNKS2 (849 to 1166 residues) expressed in baculovirus infected Sf9 cells using biotinylated NAD+ as substrate measured after 2 hrs
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 411.46, ALogP 4.02, HBA 4, HBD 1, PSA 79.37, QED 0.66
Compound (SMILES): CC(Oc1ccccc1Cl)C1=NCCN1
InChIKey: ARHDCTCZSSOSFG-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Agonist activity at human adrenoceptor aplha 2C expressed in CHO cells assessed as rate of extracellular acidification by cytosensor microphysiometric analysis
Measurement: EC50 = 165.96 nM (pChEMBL 6.78000020980835)
Descriptors: MW 224.69, ALogP 2.11, HBA 3, HBD 1, PSA 33.62, QED 0.85
Compound (SMILES): CC(Oc1ccccc1Br)C1=NCCN1
InChIKey: NFGYJBCMYUYKCI-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Agonist activity at human adrenoceptor aplha 2B expressed in CHO cells assessed as rate of extracellular acidification by cytosensor microphysiometric analysis
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 269.14, ALogP 2.22, HBA 3, HBD 1, PSA 33.62, QED 0.91
Compound (SMILES): CC(Oc1ccccc1C(F)(F)F)C1=NCCN1
InChIKey: BFKLSSIIDDEGQB-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Agonist activity at human adrenoceptor aplha 2C expressed in CHO cells assessed as rate of extracellular acidification by cytosensor microphysiometric analysis
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 258.24, ALogP 2.47, HBA 3, HBD 1, PSA 33.62, QED 0.9
Compound (SMILES): C=C(C)c1ccccc1OC(C)C1=NCCN1
InChIKey: HVCWUSZDSFHZDW-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Agonist activity at human adrenoceptor aplha 2C expressed in CHO cells assessed as rate of extracellular acidification by cytosensor microphysiometric analysis
Measurement: EC50 = 114.82 nM (pChEMBL 6.940000057220459)
Descriptors: MW 230.31, ALogP 2.49, HBA 3, HBD 1, PSA 33.62, QED 0.86
Compound (SMILES): CC(Oc1ccccc1CC1CC1)C1=NCCN1
InChIKey: SEKAQUSPSDPIAN-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Agonist activity at human adrenoceptor aplha 2C expressed in CHO cells assessed as rate of extracellular acidification by cytosensor microphysiometric analysis
Measurement: EC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 244.34, ALogP 2.41, HBA 3, HBD 1, PSA 33.62, QED 0.86
Compound (SMILES): CCOc1ccccc1OC(C)C1=NCCN1
InChIKey: DYQQPAOLMYPZKE-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Agonist activity at human adrenoceptor aplha 2C expressed in CHO cells assessed as rate of extracellular acidification by cytosensor microphysiometric analysis
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 234.3, ALogP 1.85, HBA 4, HBD 1, PSA 42.85, QED 0.85
Compound (SMILES): CC(Oc1ccccc1OC1CC1)C1=NCCN1
InChIKey: OHLOMHGVALXPJP-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Agonist activity at human adrenoceptor aplha 2B expressed in CHO cells assessed as rate of extracellular acidification by cytosensor microphysiometric analysis
Measurement: EC50 = 12882.5 nM (pChEMBL 4.889999866485596)
Descriptors: MW 246.31, ALogP 2, HBA 4, HBD 1, PSA 42.85, QED 0.86
Compound (SMILES): COc1ccccc1OC(C)C1=NCCN1
InChIKey: SQPFWLZXWYXMCI-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Agonist activity at human adrenoceptor aplha 2C expressed in CHO cells assessed as rate of extracellular acidification by cytosensor microphysiometric analysis
Measurement: EC50 = 9772.37 nM (pChEMBL 5.010000228881836)
Descriptors: MW 220.27, ALogP 1.46, HBA 4, HBD 1, PSA 42.85, QED 0.84
Compound (SMILES): CC(Oc1ccccc1S(C)(=O)=O)C1=NCCN1
InChIKey: BUVSDNNKXQXCRO-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Agonist activity at human adrenoceptor aplha 2B expressed in CHO cells assessed as rate of extracellular acidification by cytosensor microphysiometric analysis
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 268.34, ALogP 0.86, HBA 5, HBD 1, PSA 67.76, QED 0.88
Compound (SMILES): CC(Oc1ccccc1C=O)C1=NCCN1
InChIKey: UQOROHPPKUMVNP-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Agonist activity at human adrenoceptor aplha 2B expressed in CHO cells assessed as rate of extracellular acidification by cytosensor microphysiometric analysis
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 218.26, ALogP 1.27, HBA 4, HBD 1, PSA 50.69, QED 0.77
Compound (SMILES): CC(=O)c1ccccc1OC(C)C1=NCCN1
InChIKey: LHYRGWVECGKEOM-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Agonist activity at human adrenoceptor aplha 2B expressed in CHO cells assessed as rate of extracellular acidification by cytosensor microphysiometric analysis
Measurement: EC50 = 295.12 nM (pChEMBL 6.53000020980835)
Descriptors: MW 232.28, ALogP 1.66, HBA 4, HBD 1, PSA 50.69, QED 0.8
Compound (SMILES): CC(Oc1c(-c2ccccc2)cccc1-c1ccccc1)C1=NCCN1
InChIKey: YCFVUTASHGKCKL-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Agonist activity at human adrenoceptor aplha 2C expressed in CHO cells assessed as rate of extracellular acidification by cytosensor microphysiometric analysis
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 342.44, ALogP 4.79, HBA 3, HBD 1, PSA 33.62, QED 0.72
Compound (SMILES): COc1cc2nncc(-c3cnc(NC(C)C)c(C)c3)c2cc1OC
InChIKey: CDCZTLPFRMEYFM-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Binding affinity to human truncated CM5-labeled PDE10A by surface plasmon resonance method
Measurement: Kd = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 338.41, ALogP 3.84, HBA 6, HBD 1, PSA 69.16, QED 0.76
Compound (SMILES): Cc1cc(Nc2ccc(S(F)(F)(F)(F)F)cc2)n2nc(C(C)(F)F)nc2n1
InChIKey: OIZSVTOIBNSVOS-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of C-terminal His6-tagged human DHODH expressed in Escherichia coli BL21(DE3) cells using L-DHO as substrate by DCIP dye based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 415.34, ALogP 5.95, HBA 5, HBD 1, PSA 55.11, QED 0.54
Compound (SMILES): Cc1cc(Nc2ccc(C(F)(F)F)cc2)n2nc(C(F)(F)F)nc2n1
InChIKey: OFUZRRSLIRZBNG-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q08210
Assay: Inhibiton Assay: For studying inhibition of Plasmodium or human DHODH enzyme, two assays that are in routine use are described, for example, in Baldwin, et al. (2002) JBiol Chem., 277, 41827-41834, and Baldwin, et al. (2005) J. Biol. Chem., 280. 21847-21853.Briefly, this colorimetric assay monitors the reduction of 2,6-dichloroindophenol (DCIP) at 600 nm (e = 18.8 mM-1cm-1) for measuring DHOD inhibition. The assay was carried out using a solution containing 100 mM HEPES, pH 8.0, 150 mM NaCl, 10% glycerol, 0.1% Triton X-100, 20 micro molar CoQD (coenzyme QD), 200 micro molar L-dihydroorotate, and 120 micro molar DCIP. Reactions are initiated by addition of enzyme to a final concentration in the range of about 5 nM to about 50 nM while maintaining the temperature of a circulating water bath at 25Â° C. Alternatively, for potent compounds, activity was determined by directly measuring the production of orotic acid at 296 nm (Îµ = 4.3 mM-1 cm-1).
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 361.25, ALogP 4.21, HBA 5, HBD 1, PSA 55.11, QED 0.69
Compound (SMILES): NC(=O)C[S+]([O-])Cc1ccccc1-c1ccc(Cl)cc1
InChIKey: NGKMIRWLVJBBBI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of rat DAT
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 307.8, ALogP 2.74, HBA 2, HBD 1, PSA 66.15, QED 0.86
Compound (SMILES): Clc1cc2nc([C@@H]3CCCN3c3cc(N4CCCC(N5CCc6c(cccc6-c6cccnc6)C5)C4)ncn3)[nH]c2cc1Cl
InChIKey: YBSRGQCJZVKVHS-KEASEGHRSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of mouse recombinant PrCP assessed as angiotensin 3 cleavage after 8 mins by LC/MS analysis
Measurement: IC50 = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 625.61, ALogP 7.09, HBA 7, HBD 1, PSA 77.07, QED 0.22
Compound (SMILES): C[C@H](Nc1cc(N2CCCC(C(C)(C)O)C2)ncn1)c1ccc(Cl)cc1
InChIKey: MHZCCOSHJBQIHU-LBAUFKAWSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of mouse recombinant PrCP assessed as angiotensin 3 cleavage after 8 mins by LC/MS analysis
Measurement: IC50 = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 374.92, ALogP 4.29, HBA 5, HBD 2, PSA 61.28, QED 0.82
Compound (SMILES): C[C@@H](c1ccc(Cl)cc1)N(C)c1cc(N2CCCC(C(C)(C)O)C2)ncn1
InChIKey: FBTDIZNMTYEIBL-MYJWUSKBSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of mouse recombinant PrCP assessed as angiotensin 3 cleavage after 8 mins by LC/MS analysis
Measurement: IC50 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 388.94, ALogP 4.31, HBA 5, HBD 1, PSA 52.49, QED 0.83
Compound (SMILES): CC(=O)c1cc(-c2ccccn2)c2ccccn12
InChIKey: WOSGOHDUUBVSBO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-6 tagged BRD4-RD12 interaction precoupled with biotinylated tetra-acetylated histone H4 expressed in Escherichia coli after 1 hr by TR-FRET assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 236.27, ALogP 3.2, HBA 3, HBD 0, PSA 34.37, QED 0.64
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3nc(Nc4cccc(C(C)(C)C)c4)cnc3c2)ccn1
InChIKey: RMPZMQHKGMSUFK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of cABL
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 427.51, ALogP 5.22, HBA 6, HBD 2, PSA 89.03, QED 0.45
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3nc(Nc4cccc(C(C)(C)C)c4)ccc3c2)ccn1
InChIKey: NEHBNDOQIMPXPZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of cABL
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 426.52, ALogP 5.82, HBA 5, HBD 2, PSA 76.14, QED 0.42
Compound (SMILES): COc1c(Nc2ccc(S(C)(=O)=O)nc2C)ncnc1OC1CCN(C(=O)OC(C)C)CC1
InChIKey: WPDCHTSXOPUOII-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 479.56, ALogP 2.72, HBA 10, HBD 1, PSA 132.84, QED 0.63
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(C(=O)CN2CCOCC2)cc1
InChIKey: AYHCJXIBRDMYBV-QGZVFWFLSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.47, ALogP 2.45, HBA 5, HBD 0, PSA 42.01, QED 0.53
Compound (SMILES): Cc1c[nH]c2ncnc(-c3ccc(NC(=O)Nc4cccc(C(=O)NC(C)C)c4)cc3)c12
InChIKey: DFFVLCZIIWJVNO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of human JNK3 using ATF2 substrate, ATP and [gamma33P]ATP
Measurement: IC50 = 7738 nM (pChEMBL 5.110000133514404)
Descriptors: MW 428.5, ALogP 4.72, HBA 4, HBD 4, PSA 111.8, QED 0.37
Compound (SMILES): Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCCCC2)n1
InChIKey: WUDBUIUHVNECTM-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human full length polyhistidine-tagged CK1epsilon expressed in Escherichia coli BL21-Codon-Plus (DE3)-RIL using PLSRTLpSVASLPGL as substrate after 2 hrs by kinase-glo assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 337.4, ALogP 4.23, HBA 5, HBD 1, PSA 69.62, QED 0.78
Compound (SMILES): CC(C)(C)NC(=O)c1ccc(Oc2cc(F)c(CC(=O)O)cc2Cl)c(NS(=O)(=O)c2ccc(C3CC3)cc2Cl)c1
InChIKey: PFWVGKROPKKEDW-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate after 5 to 30 mins by LC-MS/MS analysis
Measurement: IC50 >= 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 609.5, ALogP 6.76, HBA 5, HBD 3, PSA 121.8, QED 0.25
Compound (SMILES): COc1ccc([C@]2(O)CC[C@H](N3CC[C@@H](NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cn1.CS(=O)(=O)O
InChIKey: SOUKAJZEGIHVAV-VXBHWDOESA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 520.55, ALogP 2.86, HBA 6, HBD 3, PSA 103.79, QED 0.52
Compound (SMILES): CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@@H](c2cc(F)cc(F)c2)C2CCN(S(C)(=O)=O)CC2)CC1
InChIKey: QOSMEMHKXNNIGG-SSEXGKCCSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 639.83, ALogP 4.07, HBA 6, HBD 0, PSA 95.07, QED 0.37
Compound (SMILES): FC(F)(F)Oc1cccc(-n2nnc3ccc(NCC4CCNCC4)nc32)c1
InChIKey: OZAALIWIRMBCOR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG expressed in CHO-K1 cell membranes
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 392.39, ALogP 3.13, HBA 7, HBD 2, PSA 76.89, QED 0.69
Compound (SMILES): CN1CCC(CNc2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)CC1.O=S(=O)(O)O
InChIKey: SWWUERNOFRFXQM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG expressed in CHO-K1 cell membranes
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 405.42, ALogP 4.05, HBA 6, HBD 1, PSA 54.69, QED 0.69
Compound (SMILES): COc1cc(NCC2CCNCC2)nc2c1nnn2-c1cccc(OC(F)(F)F)c1
InChIKey: ZJDHFPFSTLUYKA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG expressed in CHO-K1 cell membranes
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 422.41, ALogP 3.13, HBA 8, HBD 2, PSA 86.12, QED 0.63
Compound (SMILES): COc1cc(NCC2CCNCC2)nc2c1nnn2-c1cccc(N(C)C)c1
InChIKey: OBDXCRBDQSNJEP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG expressed in CHO-K1 cell membranes
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 381.48, ALogP 2.3, HBA 8, HBD 2, PSA 80.13, QED 0.68
Compound (SMILES): FC(F)(F)Oc1cccc(-n2nnc3cc(Cl)c(NCC4CCNCC4)nc32)c1
InChIKey: WNTHOTLXPLDFPC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG expressed in CHO-K1 cell membranes
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 426.83, ALogP 3.78, HBA 7, HBD 2, PSA 76.89, QED 0.65
Compound (SMILES): COc1ccc(N2Cc3cnc(Nc4ccccc4)nc3N([C@@H]3CC[C@@H](O)C3)C2=O)cc1
InChIKey: NDEFXZOKPREYOV-WOJBJXKFSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 by IMAP assay
Measurement: IC50 = 3040 nM (pChEMBL 5.519999980926514)
Descriptors: MW 431.5, ALogP 4.09, HBA 6, HBD 2, PSA 90.82, QED 0.63
Compound (SMILES): CN1CCC(CNc2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)CC1
InChIKey: MHXGEROHKGDZGO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Competitive inhibition of PIM1 in presence of ATP
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 405.42, ALogP 4.05, HBA 6, HBD 1, PSA 54.69, QED 0.69
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5ccccc5[nH]4)nn3C)nc2n(CCC)c1=O
InChIKey: VMGLDEBIBHDXQD-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human recombinant adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced [3H]cAMP production after 150 mins by scintillation counting
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 462.51, ALogP 2.56, HBA 9, HBD 2, PSA 128.41, QED 0.36
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc(=O)c5ccccc5[nH]4)nn3C)nc2n(CCC)c1=O
InChIKey: MKTURYJRZQGYAQ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human recombinant adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced [3H]cAMP production after 150 mins by scintillation counting
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 490.52, ALogP 1.92, HBA 10, HBD 2, PSA 145.48, QED 0.34
Compound (SMILES): FC(F)(F)c1ccccc1-c1ccc2[nH]c(/C=C/C3CCCCC3)nc2c1
InChIKey: UJDYXOAGLLGCSW-JLHYYAGUSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of recombinant CYP2C19
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.42, ALogP 6.84, HBA 1, HBD 1, PSA 28.68, QED 0.54
Compound (SMILES): CCn1c(-c2nonc2N)nc2cncc(C(=O)N3CC[C@H](N)C3)c21
InChIKey: PHWHNHYZZNJPLB-QMMMGPOBSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of AKT2
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 342.36, ALogP 0.26, HBA 9, HBD 2, PSA 141.98, QED 0.69
Compound (SMILES): CN[C@H]1CC[C@@H](N2CCc3ccc(NC(=N)c4cccs4)cc32)CC1
InChIKey: HGVUTNMCDMGTOE-WOVMCDHWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg expressed in HEK293 cells by patch clamp assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 354.52, ALogP 4.08, HBA 4, HBD 3, PSA 51.15, QED 0.57
Compound (SMILES): C[C@@](CCc1ccc(-c2ccccc2)cc1)(C(=O)NO)S(C)(=O)=O
InChIKey: GDYIQUFNICPYHF-GOSISDBHSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human MMP8
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 347.44, ALogP 2.59, HBA 4, HBD 2, PSA 83.47, QED 0.62
Compound (SMILES): O=C(Nc1cccc2cccnc12)c1ccc(N2C(=O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1
InChIKey: LFGACFGWTJMDPZ-ALFLXDJESA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of recombinant human N-terminal GST-tagged TNKS1 (1001 to 1327 residues) expressed in baculovirus infected sf9 cells using TACS-Sapphire as substrate measured after 30 mins by colorimetric assay
Measurement: IC50 = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 411.46, ALogP 4.02, HBA 4, HBD 1, PSA 79.37, QED 0.66
Compound (SMILES): CC(Oc1ccccc1Br)C1=NCCN1
InChIKey: NFGYJBCMYUYKCI-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Agonist activity at human adrenoceptor aplha 2C expressed in CHO cells assessed as rate of extracellular acidification by cytosensor microphysiometric analysis
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 269.14, ALogP 2.22, HBA 3, HBD 1, PSA 33.62, QED 0.91
Compound (SMILES): CC(Oc1ccccc1CC1CC1)C1=NCCN1
InChIKey: SEKAQUSPSDPIAN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in HeLa cells after 30 mins
Measurement: Ki = 10.47 nM (pChEMBL 7.980000019073486)
Descriptors: MW 244.34, ALogP 2.41, HBA 3, HBD 1, PSA 33.62, QED 0.86
Compound (SMILES): CC(Oc1ccccc1OC1CC1)C1=NCCN1
InChIKey: OHLOMHGVALXPJP-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Agonist activity at human adrenoceptor aplha 2C expressed in CHO cells assessed as rate of extracellular acidification by cytosensor microphysiometric analysis
Measurement: EC50 = 47.86 nM (pChEMBL 7.320000171661377)
Descriptors: MW 246.31, ALogP 2, HBA 4, HBD 1, PSA 42.85, QED 0.86
Compound (SMILES): CC(Oc1ccccc1S(C)(=O)=O)C1=NCCN1
InChIKey: BUVSDNNKXQXCRO-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Agonist activity at human adrenoceptor aplha 2C expressed in CHO cells assessed as rate of extracellular acidification by cytosensor microphysiometric analysis
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 268.34, ALogP 0.86, HBA 5, HBD 1, PSA 67.76, QED 0.88
Compound (SMILES): CC(Oc1ccccc1C=O)C1=NCCN1
InChIKey: UQOROHPPKUMVNP-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Agonist activity at human adrenoceptor aplha 2C expressed in CHO cells assessed as rate of extracellular acidification by cytosensor microphysiometric analysis
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 218.26, ALogP 1.27, HBA 4, HBD 1, PSA 50.69, QED 0.77
Compound (SMILES): CC(=O)c1ccccc1OC(C)C1=NCCN1
InChIKey: LHYRGWVECGKEOM-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Agonist activity at human adrenoceptor aplha 2C expressed in CHO cells assessed as rate of extracellular acidification by cytosensor microphysiometric analysis
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 232.28, ALogP 1.66, HBA 4, HBD 1, PSA 50.69, QED 0.8
Compound (SMILES): Cc1cc(Nc2ccc(S(F)(F)(F)(F)F)cc2)n2nc(C(C)(F)F)nc2n1
InChIKey: OIZSVTOIBNSVOS-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: O35435
Assay: Inhibition of C-terminal His6-tagged mouse DHODH expressed in Escherichia coli BL21(DE3) cells using L-DHO as substrate by DCIP dye based assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 415.34, ALogP 5.95, HBA 5, HBD 1, PSA 55.11, QED 0.54
Compound (SMILES): NC(=O)C[S+]([O-])Cc1ccccc1-c1ccc(Cl)cc1
InChIKey: NGKMIRWLVJBBBI-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Inhibition of rat NET-mediated uptake
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 307.8, ALogP 2.74, HBA 2, HBD 1, PSA 66.15, QED 0.86
Compound (SMILES): C[C@H](Nc1cc(N2CCCC(C(C)(C)O)C2)ncn1)c1ccc(Cl)cc1
InChIKey: MHZCCOSHJBQIHU-LBAUFKAWSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human recombinant PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate after 30 mins by fluorescence analysis
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 374.92, ALogP 4.29, HBA 5, HBD 2, PSA 61.28, QED 0.82
Compound (SMILES): C[C@@H](c1ccc(Cl)cc1)N(C)c1cc(N2CCCC(C(C)(C)O)C2)ncn1
InChIKey: FBTDIZNMTYEIBL-MYJWUSKBSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of mouse recombinant PrCP assessed as angiotensin 3 cleavage after 8 mins by LC/MS analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 388.94, ALogP 4.31, HBA 5, HBD 1, PSA 52.49, QED 0.83
Compound (SMILES): CC(=O)c1cc(-c2ccccn2)c2ccccn12
InChIKey: WOSGOHDUUBVSBO-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF9
Assay: Displacement of biotinylated peptide from recombinant His6-TEV fused human BAZ2A expressed in Escherichia coli incubated for 30 mins by AlphaScreen assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 236.27, ALogP 3.2, HBA 3, HBD 0, PSA 34.37, QED 0.64
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(C(=O)CN2CCOCC2)cc1
InChIKey: AYHCJXIBRDMYBV-QGZVFWFLSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.47, ALogP 2.45, HBA 5, HBD 0, PSA 42.01, QED 0.53
Compound (SMILES): Cc1c[nH]c2ncnc(-c3ccc(NC(=O)Nc4cccc(C(=O)NC(C)C)c4)cc3)c12
InChIKey: DFFVLCZIIWJVNO-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P53669
Assay: Inhibition of Limk1 in rat A7r5 cells assessed as reduction in cofilin phosphorylation by Western blot method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 428.5, ALogP 4.72, HBA 4, HBD 4, PSA 111.8, QED 0.37
Compound (SMILES): Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCCCC2)n1
InChIKey: WUDBUIUHVNECTM-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1delta
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 337.4, ALogP 4.23, HBA 5, HBD 1, PSA 69.62, QED 0.78
Compound (SMILES): CC(C)(C)NC(=O)c1ccc(Oc2cc(F)c(CC(=O)O)cc2Cl)c(NS(=O)(=O)c2ccc(C3CC3)cc2Cl)c1
InChIKey: PFWVGKROPKKEDW-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate after 5 to 30 mins by LC-MS/MS analysis
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 609.5, ALogP 6.76, HBA 5, HBD 3, PSA 121.8, QED 0.25
Compound (SMILES): COc1ccc([C@]2(O)CC[C@H](N3CC[C@@H](NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cn1.CS(=O)(=O)O
InChIKey: SOUKAJZEGIHVAV-VXBHWDOESA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 520.55, ALogP 2.86, HBA 6, HBD 3, PSA 103.79, QED 0.52
Compound (SMILES): CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@@H](c2cc(F)cc(F)c2)C2CCN(S(C)(=O)=O)CC2)CC1
InChIKey: QOSMEMHKXNNIGG-SSEXGKCCSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 639.83, ALogP 4.07, HBA 6, HBD 0, PSA 95.07, QED 0.37
Compound (SMILES): COc1cc(NCC2CCNCC2)nc2c1nnn2-c1cccc(OC(F)(F)F)c1
InChIKey: ZJDHFPFSTLUYKA-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 by luminescent assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 422.41, ALogP 3.13, HBA 8, HBD 2, PSA 86.12, QED 0.63
Compound (SMILES): COc1ccc(N2Cc3cnc(Nc4ccccc4)nc3N([C@@H]3CC[C@@H](O)C3)C2=O)cc1
InChIKey: NDEFXZOKPREYOV-WOJBJXKFSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant EE-tagged intracellular domain of KDR using biotin-EEEEYFELVAKKKK as substrate by HTRF assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 431.5, ALogP 4.09, HBA 6, HBD 2, PSA 90.82, QED 0.63
Compound (SMILES): CN1CCC(CNc2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)CC1
InChIKey: MHXGEROHKGDZGO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibition of Yes1 (unknown origin) by [gamma-33P]-ATP radiolabeled enzyme activity assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 405.42, ALogP 4.05, HBA 6, HBD 1, PSA 54.69, QED 0.69
Compound (SMILES): FC(F)(F)c1ccccc1-c1ccc2[nH]c(/C=C/C3CCCCC3)nc2c1
InChIKey: UJDYXOAGLLGCSW-JLHYYAGUSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.42, ALogP 6.84, HBA 1, HBD 1, PSA 28.68, QED 0.54