lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2c(c1)CN(C)CC2c1ccc(C)c(F)c1
InChIKey: HYXFPJJRAOYSTI-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET
Measurement: Ki = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 285.36, ALogP 3.72, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): CN1Cc2cc(O)ccc2C(c2ccc(F)c(F)c2)C1
InChIKey: WBMAKFNAAWXWBA-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 275.3, ALogP 3.25, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): Cc1ccc(C2CN(C)Cc3cc(C)ccc32)cc1
InChIKey: LJEZBJASWTZZEM-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 251.37, ALogP 3.88, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): Cc1ccc2c(c1)CN(C)CC2c1ccc(F)c(F)c1
InChIKey: WUPUWAHXLJUMFK-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 273.33, ALogP 3.85, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCCC[N+](C)(C)Cc2ccc(Cl)cc2)cc1
InChIKey: HKRMWBKEZJIJNK-LJAQVGFWSA-O
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 197.3 nM (pChEMBL 6.710000038146973)
Descriptors: MW 596.15, ALogP 5.13, HBA 5, HBD 4, PSA 116.76, QED 0.12
Compound (SMILES): CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC(C)(C)C[N+](C)(C)Cc2ccc(Cl)cc2)cc1
InChIKey: NBHKBEGQNUWGRE-PMERELPUSA-O
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 624.2, ALogP 5.76, HBA 5, HBD 4, PSA 116.76, QED 0.14
Compound (SMILES): CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CC[N+](C)(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIKey: ZQHBXNYECHRJKJ-NDEPHWFRSA-O
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 603.7, ALogP 3.91, HBA 7, HBD 3, PSA 126.43, QED 0.25
Compound (SMILES): CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CC[N+](C)(CC3CCCCC3)CC2)cc1
InChIKey: VJTPWZBBLMLRGU-LJAQVGFWSA-O
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 50.2 nM (pChEMBL 7.300000190734863)
Descriptors: MW 565.74, ALogP 4.56, HBA 5, HBD 3, PSA 107.97, QED 0.31
Compound (SMILES): CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CC[N+](Cc3ccc(Cl)cc3)(C(C)C)CC2)cc1
InChIKey: HDUFNCWFVWHJPJ-HKBQPEDESA-O
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 27.5 nM (pChEMBL 7.559999942779541)
Descriptors: MW 622.19, ALogP 5.61, HBA 5, HBD 3, PSA 107.97, QED 0.2
Compound (SMILES): CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CC[N+](Cc3ccc(Cl)cc3)(CC3CCCCC3)CC2)cc1
InChIKey: WSIWFXPEBHBVCW-DHUJRADRSA-O
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 676.28, ALogP 6.78, HBA 5, HBD 3, PSA 107.97, QED 0.15
Compound (SMILES): CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CC[N+](Cc3ccc(Cl)cc3)(CC3CCc4ccccc4C3)CC2)cc1
InChIKey: QAZOBYCWYDQBSG-REEGWEMXSA-O
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 724.32, ALogP 7.01, HBA 5, HBD 3, PSA 107.97, QED 0.11
Compound (SMILES): CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CC[N+](C)(CCc3ccccc3)CC2)cc1
InChIKey: ZXGVHVOAWOFUSH-PMERELPUSA-O
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 573.71, ALogP 4.22, HBA 5, HBD 3, PSA 107.97, QED 0.25
Compound (SMILES): CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)Cc2n(C)cc[n+]2C)cc1
InChIKey: XSRZYTWQASJNFR-QHCPKHFHSA-O
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 508.6, ALogP 2.51, HBA 6, HBD 3, PSA 116.78, QED 0.3
Compound (SMILES): CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)Cc2n(C)cc[n+]2Cc2ccc(Cl)cc2)cc1
InChIKey: RYMFOAUAWBJIBB-LJAQVGFWSA-O
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 392.4 nM (pChEMBL 6.409999847412109)
Descriptors: MW 619.14, ALogP 4.68, HBA 6, HBD 3, PSA 116.78, QED 0.17
Compound (SMILES): CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCc2n(Cc3ccc(Cl)cc3)cc[n+]2Cc2ccc(Cl)cc2)cc1
InChIKey: IDQDYULTECQGBI-UMSFTDKQSA-O
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 51.9 nM (pChEMBL 7.289999961853027)
Descriptors: MW 715.66, ALogP 6.5, HBA 6, HBD 4, PSA 125.57, QED 0.08
Compound (SMILES): Cc1csc2n(C)c(CNC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)Nc3ccc(C(=O)OC(C)C)cc3)c[n+]12
InChIKey: KCLCTPSCFVOYGG-DEOSSOPVSA-O
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 550.66, ALogP 3.45, HBA 7, HBD 4, PSA 125.79, QED 0.19
Compound (SMILES): Cc1csc2n(Cc3ccc(Cl)cc3)c(CNC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)Nc3ccc(C(=O)OC(C)C)cc3)c[n+]12
InChIKey: XCBLMGUSEAEAND-PMERELPUSA-O
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 661.2, ALogP 5.62, HBA 7, HBD 4, PSA 125.79, QED 0.11
Compound (SMILES): Cc1c[n+]2cc(CNC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)Nc3ccc(C(=O)OC(C)C)cc3)n(C)c2s1
InChIKey: YFPYHKSOTMFYSY-DEOSSOPVSA-O
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 550.66, ALogP 3.45, HBA 7, HBD 4, PSA 125.79, QED 0.19
Compound (SMILES): CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]([N+](C)(C)Cc3ccc(Cl)cc3)C2)cc1
InChIKey: IRQNZOGGZGSWQD-SMCANUKXSA-O
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 45.3 nM (pChEMBL 7.340000152587891)
Descriptors: MW 622.19, ALogP 5.61, HBA 5, HBD 3, PSA 107.97, QED 0.2
Compound (SMILES): CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC([N+]3(Cc4ccc(Cl)cc4)CCCC3)CC2)cc1
InChIKey: LFSUTWJOQHTMTB-XIFFEERXSA-O
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 68.9 nM (pChEMBL 7.159999847412109)
Descriptors: MW 648.22, ALogP 6.15, HBA 5, HBD 3, PSA 107.97, QED 0.18
Compound (SMILES): CC[N+]1(C2CCN(C(=O)[C@H](Cc3ccc(O)cc3)NC(=O)Nc3ccc(C(=O)OC(C)C)cc3)CC2)CCCC1
InChIKey: IKQNEBWRSMWPOA-NDEPHWFRSA-O
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 579.3 nM (pChEMBL 6.239999771118164)
Descriptors: MW 551.71, ALogP 4.31, HBA 5, HBD 3, PSA 107.97, QED 0.32
Compound (SMILES): CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC[N+](C)(Cc2ccc(Cl)cc2)Cc2ccc(Cl)cc2)cc1
InChIKey: AWAIMVZXXQUWMW-UMSFTDKQSA-O
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 70.4 nM (pChEMBL 7.150000095367432)
Descriptors: MW 692.66, ALogP 6.96, HBA 5, HBD 4, PSA 116.76, QED 0.08
Compound (SMILES): CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC[N+](C)(C)Cc2ccc(Cl)cc2)cc1
InChIKey: QUPJVYNMOIZXHG-NDEPHWFRSA-O
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 142.6 nM (pChEMBL 6.849999904632568)
Descriptors: MW 582.12, ALogP 4.74, HBA 5, HBD 4, PSA 116.76, QED 0.18
Compound (SMILES): CC[N+](CC)(CCNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)Nc1ccc(C(=O)OC(C)C)cc1)Cc1ccc(Cl)cc1
InChIKey: VIXVIRHYJPIXPC-PMERELPUSA-O
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 223.2 nM (pChEMBL 6.650000095367432)
Descriptors: MW 610.18, ALogP 5.52, HBA 5, HBD 4, PSA 116.76, QED 0.14
Compound (SMILES): CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC[N+](C)(Cc2ccc3ccccc3c2)Cc2ccc3ccccc3c2)cc1
InChIKey: CCMKPZZOFUAWCG-WBCKFURZSA-O
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 82.2 nM (pChEMBL 7.079999923706055)
Descriptors: MW 723.89, ALogP 7.96, HBA 5, HBD 4, PSA 116.76, QED 0.07
Compound (SMILES): CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC[N+](C)(C)C23CC4CC(CC(C4)C2)C3)cc1
InChIKey: NTXIFNZVYVWYBG-JBVCSEDXSA-O
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 591.77, ALogP 4.85, HBA 5, HBD 4, PSA 116.76, QED 0.22
Compound (SMILES): CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC[N+]2(Cc3ccc(Cl)cc3)CCCC2)cc1
InChIKey: XBJVFFSOHGDXIL-PMERELPUSA-O
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 44.9 nM (pChEMBL 7.349999904632568)
Descriptors: MW 608.16, ALogP 5.27, HBA 5, HBD 4, PSA 116.76, QED 0.17
Compound (SMILES): CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC[N+]2(Cc3ccc(Cl)cc3)CCCCC2)cc1
InChIKey: ZCGQKZSNOODCBF-HKBQPEDESA-O
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 33.4 nM (pChEMBL 7.480000019073486)
Descriptors: MW 622.19, ALogP 5.66, HBA 5, HBD 4, PSA 116.76, QED 0.15
Compound (SMILES): CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC[N+]2(C)CCCCCC2)cc1
InChIKey: OGASJMHZEUYYQJ-SANMLTNESA-O
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 158.9 nM (pChEMBL 6.800000190734863)
Descriptors: MW 525.67, ALogP 3.83, HBA 5, HBD 4, PSA 116.76, QED 0.28
Compound (SMILES): CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC[N+](C)(C(C)C)C(C)C)cc1
InChIKey: CFOKNQFWJGSGNX-SANMLTNESA-O
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 527.69, ALogP 4.07, HBA 5, HBD 4, PSA 116.76, QED 0.25
Compound (SMILES): CS(=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1C1CCCOC1
InChIKey: CTBHEABMOKRVJO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 kinase domain assessed as phosphorylation of N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr after 30 mins
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 349.42, ALogP 1.31, HBA 6, HBD 2, PSA 101.9, QED 0.74
Compound (SMILES): CS(=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1C1CCCSC1
InChIKey: QPGQYBKAZOTPAZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 kinase domain assessed as phosphorylation of N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr after 30 mins
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 365.48, ALogP 2.03, HBA 6, HBD 2, PSA 92.67, QED 0.74
Compound (SMILES): CS(=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1C1CC2CCC1C2
InChIKey: IQHKHGHDPGFXAV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 kinase domain assessed as phosphorylation of N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr after 30 mins
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 359.46, ALogP 2.32, HBA 5, HBD 2, PSA 92.67, QED 0.75
Compound (SMILES): O=C(Nc1cccc(Oc2ccc3nccn3n2)c1)c1cccc(C(F)(F)F)c1
InChIKey: BRFOGQVFBWDQGX-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie-2 by AlphaScreen analysis
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 398.34, ALogP 4.79, HBA 5, HBD 1, PSA 68.52, QED 0.54
Compound (SMILES): O=C1N=C(NCCCCCCCNC2=NC(=O)/C(=C/c3cc(Br)c(O)c(Br)c3)S2)S/C1=C\c1cc(Br)c(O)c(Br)c1
InChIKey: GSRANTSKGOCBPU-FDYZEBBJSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B using fluorescein 3,6 diphosphate as substrate measured for 1 hr in presence of 1 mM dithiothreitol
Measurement: IC50 = 24200 nM (pChEMBL 4.619999885559082)
Descriptors: MW 852.26, ALogP 7.92, HBA 8, HBD 4, PSA 123.38, QED 0.14
Compound (SMILES): O=C(O)/C=C/c1ccc(/C=C2\SC(NCCCCCCCNC3=NC(=O)/C(=C/c4ccc(/C=C/C(=O)O)cc4)S3)=NC2=O)cc1
InChIKey: BPFIORFAGJADTO-VVNFYLOJSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of MBP-fused recombinant wild type CDC25B3 using fluorescein 3,6 diphosphate as substrate measured for 30 mins in presence of 1 mM dithiothreitol
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 644.78, ALogP 5.65, HBA 8, HBD 4, PSA 157.52, QED 0.15
Compound (SMILES): O=C1N=C(NCCCCCNC2=NC(=O)/C(=C/c3ccc(O)cc3)S2)S/C1=C\c1ccc(O)cc1
InChIKey: RSMVKKCGZXGCFZ-SIBCGJTDSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of MBP-fused recombinant wild type CDC25B3 using fluorescein 3,6 diphosphate as substrate measured for 30 mins in presence of 1 mM dithiothreitol
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 508.63, ALogP 4.09, HBA 8, HBD 4, PSA 123.38, QED 0.31
Compound (SMILES): O=C1N=C(NCCCCCCCNC2=NC(=O)/C(=C/c3ccc(O)cc3)S2)S/C1=C\c1ccc(O)cc1
InChIKey: QKEFTSSZGOAIHL-IDUDEYGOSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B using fluorescein 3,6 diphosphate as substrate measured for 1 hr in presence of 1 mM dithiothreitol
Measurement: IC50 = 30600 nM (pChEMBL 4.510000228881836)
Descriptors: MW 536.68, ALogP 4.87, HBA 8, HBD 4, PSA 123.38, QED 0.25
Compound (SMILES): O=C1N=C(NCCCCCCCCCNC2=NC(=O)/C(=C/c3ccc(O)cc3)S2)S/C1=C\c1ccc(O)cc1
InChIKey: SHKHVQCWHGJJQW-GJEUYDLNSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of MBP-fused recombinant wild type CDC25B3 using fluorescein 3,6 diphosphate as substrate measured for 30 mins in presence of 1 mM dithiothreitol
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 564.73, ALogP 5.65, HBA 8, HBD 4, PSA 123.38, QED 0.19
Compound (SMILES): COCC[C@H](Oc1ncnc2c1cnn2-c1ccccc1Cl)C(=O)Nc1ccc(C)cn1
InChIKey: QOSFZTVPVNEQRB-SFHVURJKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 452.9, ALogP 3.59, HBA 8, HBD 1, PSA 104.05, QED 0.44
Compound (SMILES): CC(C)N(Cc1cnc[nH]1)c1cccc(Cl)c1
InChIKey: UQYBANUOFYJXRZ-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Agonist activity at mouse TAAR1 receptor expressed in HEK293 cells after 30 mins
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 249.75, ALogP 3.48, HBA 2, HBD 1, PSA 31.92, QED 0.9
Compound (SMILES): COc1cc(C2c3ccc4ccccc4c3Oc3nc4c(c(N)c32)CCCC4)ccc1O
InChIKey: OJLHQYMZDBCDMI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate incubated for 10 mins prior to substrate addition measured after 15 mins by Ellman's method
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 424.5, ALogP 5.7, HBA 5, HBD 2, PSA 77.6, QED 0.38
Compound (SMILES): COc1cnc(Nc2cnc(Cl)c(NS(C)(=O)=O)c2)c(-c2nc(C)nc(N)n2)c1
InChIKey: FMNSKWKSXFWJNP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: In Vitro Inhibition Assay: The Invitrogen (Carlsbad, Calif.) mammalian target of rapamycin (mTOR) Lanthascreen assay can be used to quantitate mTOR kinase activity in an in vitro setting. Active mTOR phosphorylates eukaryotic translation initiation factor 4E binding protein 1 (4E-BP1) on residue threonine 46. This phosphorylation event can be detected with a phospho-specific terbium (Tb) labeled Ab, in turn bringing the Tb label in close proximity to the GFP tagged 4E-BP1 and allowing for time-resolved fluorescence resonance energy transfer (TR-FRET), which correlates 4E-BP1 phosphorylation levels with mTOR kinase activity.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 436.89, ALogP 2, HBA 10, HBD 3, PSA 157.9, QED 0.49
Compound (SMILES): COc1cnc(Nc2cnc(Cl)c(NS(=O)(=O)N(C)C)c2)c(-c2nc(C)nc(N)n2)c1
InChIKey: BHEMPSVJQFJQIN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human N-terminal polyHis-tagged PI3K p110gamma expressed in baculovirus infected Hi5 cells using Phosphatidylinositol-4,5-bisphosphate as substrate after 20 mins by AlphaScreen assay
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 465.93, ALogP 1.84, HBA 10, HBD 3, PSA 161.14, QED 0.44
Compound (SMILES): COc1cnc(Nc2cnc(Cl)c(NS(=O)(=O)N3CCOCC3)c2)c(-c2nc(C)nc(N)n2)c1
InChIKey: JQXMRKGWLJIJAG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: In Vitro Inhibition Assay: The Invitrogen (Carlsbad, Calif.) mammalian target of rapamycin (mTOR) Lanthascreen assay can be used to quantitate mTOR kinase activity in an in vitro setting. Active mTOR phosphorylates eukaryotic translation initiation factor 4E binding protein 1 (4E-BP1) on residue threonine 46. This phosphorylation event can be detected with a phospho-specific terbium (Tb) labeled Ab, in turn bringing the Tb label in close proximity to the GFP tagged 4E-BP1 and allowing for time-resolved fluorescence resonance energy transfer (TR-FRET), which correlates 4E-BP1 phosphorylation levels with mTOR kinase activity.
Measurement: IC50 = 585 nM (pChEMBL 6.230000019073486)
Descriptors: MW 507.96, ALogP 1.61, HBA 11, HBD 3, PSA 170.37, QED 0.4
Compound (SMILES): COCCOc1cnc(Nc2cnc(Cl)c(NS(C)(=O)=O)c2)c(-c2nc(C)nc(N)n2)c1
InChIKey: LPQNHUUMWHCKNU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human N-terminal polyHis-tagged PI3K p110gamma expressed in baculovirus infected Hi5 cells using Phosphatidylinositol-4,5-bisphosphate as substrate after 20 mins by AlphaScreen assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 480.94, ALogP 2.01, HBA 11, HBD 3, PSA 167.13, QED 0.3
Compound (SMILES): Cc1nc(N)nc(-c2cc(CN3CCOCC3)cnc2Nc2cnc(Cl)c(NS(C)(=O)=O)c2)n1
InChIKey: GNMXQROCYSRVEQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: In Vitro Inhibition Assay: The Invitrogen (Carlsbad, Calif.) mammalian target of rapamycin (mTOR) Lanthascreen assay can be used to quantitate mTOR kinase activity in an in vitro setting. Active mTOR phosphorylates eukaryotic translation initiation factor 4E binding protein 1 (4E-BP1) on residue threonine 46. This phosphorylation event can be detected with a phospho-specific terbium (Tb) labeled Ab, in turn bringing the Tb label in close proximity to the GFP tagged 4E-BP1 and allowing for time-resolved fluorescence resonance energy transfer (TR-FRET), which correlates 4E-BP1 phosphorylation levels with mTOR kinase activity.
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 505.99, ALogP 1.82, HBA 11, HBD 3, PSA 161.14, QED 0.4
Compound (SMILES): Cc1nc(N)nc(-c2cccnc2Nc2cnc(Cl)c(N)c2)n1
InChIKey: OZAVYIVPURAMCC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: In Vitro Inhibition Assay: The Invitrogen (Carlsbad, Calif.) mammalian target of rapamycin (mTOR) Lanthascreen assay can be used to quantitate mTOR kinase activity in an in vitro setting. Active mTOR phosphorylates eukaryotic translation initiation factor 4E binding protein 1 (4E-BP1) on residue threonine 46. This phosphorylation event can be detected with a phospho-specific terbium (Tb) labeled Ab, in turn bringing the Tb label in close proximity to the GFP tagged 4E-BP1 and allowing for time-resolved fluorescence resonance energy transfer (TR-FRET), which correlates 4E-BP1 phosphorylation levels with mTOR kinase activity.
Measurement: IC50 = 471 nM (pChEMBL 6.329999923706055)
Descriptors: MW 328.77, ALogP 2.2, HBA 8, HBD 3, PSA 128.52, QED 0.62
Compound (SMILES): Cc1nc(N)nc(-c2cccnc2Nc2cnc(Cl)c(NS(=O)(=O)c3ccc(F)cc3)c2)n1
InChIKey: MUNMOKXVNKEMSH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: In Vitro Inhibition Assay: The Invitrogen (Carlsbad, Calif.) mammalian target of rapamycin (mTOR) Lanthascreen assay can be used to quantitate mTOR kinase activity in an in vitro setting. Active mTOR phosphorylates eukaryotic translation initiation factor 4E binding protein 1 (4E-BP1) on residue threonine 46. This phosphorylation event can be detected with a phospho-specific terbium (Tb) labeled Ab, in turn bringing the Tb label in close proximity to the GFP tagged 4E-BP1 and allowing for time-resolved fluorescence resonance energy transfer (TR-FRET), which correlates 4E-BP1 phosphorylation levels with mTOR kinase activity.
Measurement: IC50 = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 486.92, ALogP 3.56, HBA 9, HBD 3, PSA 148.67, QED 0.35
Compound (SMILES): Cc1nc(N)nc(-c2cccnc2Nc2cnc(Cl)c(NS(C)(=O)=O)c2)n1
InChIKey: MYQDIPJMQYEWIZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human N-terminal polyHis-tagged PI3K p110delta expressed in baculovirus infected Hi5 cells using Phosphatidylinositol-4,5-bisphosphate as substrate after 20 mins by AlphaScreen assay
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 406.86, ALogP 1.99, HBA 9, HBD 3, PSA 148.67, QED 0.54
Compound (SMILES): Cc1nc(N)nc(-c2cccnc2Nc2cnc(Cl)c(NS(=O)(=O)C3CC3)c2)n1
InChIKey: FOVDAQSOCPEZCB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human N-terminal polyHis-tagged PI3K p110alpha expressed in baculovirus infected Hi5 cells using Phosphatidylinositol-4,5-bisphosphate as substrate after 20 mins by AlphaScreen assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 432.9, ALogP 2.52, HBA 9, HBD 3, PSA 148.67, QED 0.5
Compound (SMILES): Cc1nc(N)nc(-c2cccnc2Nc2cnc(Cl)c(NS(=O)(=O)N3CCOCC3)c2)n1
InChIKey: AZUIZZBFQBKTCG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: In Vitro Inhibition Assay: The Invitrogen (Carlsbad, Calif.) mammalian target of rapamycin (mTOR) Lanthascreen assay can be used to quantitate mTOR kinase activity in an in vitro setting. Active mTOR phosphorylates eukaryotic translation initiation factor 4E binding protein 1 (4E-BP1) on residue threonine 46. This phosphorylation event can be detected with a phospho-specific terbium (Tb) labeled Ab, in turn bringing the Tb label in close proximity to the GFP tagged 4E-BP1 and allowing for time-resolved fluorescence resonance energy transfer (TR-FRET), which correlates 4E-BP1 phosphorylation levels with mTOR kinase activity.
Measurement: IC50 = 416 nM (pChEMBL 6.380000114440918)
Descriptors: MW 477.94, ALogP 1.61, HBA 10, HBD 3, PSA 161.14, QED 0.44
Compound (SMILES): Cc1nc(N)nc(-c2cc(Cl)cnc2Nc2cnc(C)c(NS(C)(=O)=O)c2)n1
InChIKey: RBXKFGUMEZSADC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: In Vitro Inhibition Assay: The Invitrogen (Carlsbad, Calif.) mammalian target of rapamycin (mTOR) Lanthascreen assay can be used to quantitate mTOR kinase activity in an in vitro setting. Active mTOR phosphorylates eukaryotic translation initiation factor 4E binding protein 1 (4E-BP1) on residue threonine 46. This phosphorylation event can be detected with a phospho-specific terbium (Tb) labeled Ab, in turn bringing the Tb label in close proximity to the GFP tagged 4E-BP1 and allowing for time-resolved fluorescence resonance energy transfer (TR-FRET), which correlates 4E-BP1 phosphorylation levels with mTOR kinase activity.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.89, ALogP 2.3, HBA 9, HBD 3, PSA 148.67, QED 0.56
Compound (SMILES): COc1ncc(Nc2ncc(Cl)cc2-c2nc(C)nc(N)n2)cc1NS(C)(=O)=O
InChIKey: HXWDVFRJZSNMJG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human N-terminal polyHis-tagged PI3K p110alpha expressed in baculovirus infected Hi5 cells using Phosphatidylinositol-4,5-bisphosphate as substrate after 20 mins by AlphaScreen assay
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 436.89, ALogP 2, HBA 10, HBD 3, PSA 157.9, QED 0.52
Compound (SMILES): Cc1nc(N)nc(-c2cc(Cl)cnc2Nc2cnc(Cl)c(NS(=O)(=O)N(C)C)c2)n1
InChIKey: KLMZZLVCEDUTEA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human N-terminal polyHis-tagged PI3K p110delta expressed in baculovirus infected Hi5 cells using Phosphatidylinositol-4,5-bisphosphate as substrate after 20 mins by AlphaScreen assay
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 470.35, ALogP 2.49, HBA 9, HBD 3, PSA 151.91, QED 0.46
Compound (SMILES): CCOP(=O)(O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](NC(=N)N)C1
InChIKey: FRYSRHHJWNBUDF-RRFJBIMHSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/Wilson-Smith/1933 H1N1) (Influenza A virus(strain A/WS/1933 H1N1))
UniProt: P03470
Assay: Inhibition of oseltamivir-resistant Influenza A virus A/WSN/1933/H275Y(H1N1) neuraminidase in virus-infected allantoic fluid using 2'-(4-methylumbelliferyl)-alpha-D-N-acetylneuraminic acid as substrate incubated for 10 mins prior to substrate addition by fluorescence assay
Measurement: IC50 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 390.42, ALogP 1.43, HBA 5, HBD 5, PSA 146.76, QED 0.23
Compound (SMILES): CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(C6CN(C)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: FNNLUWFZABEVSW-QHGBNFBXSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time-dependent inhibition of CYP3A4 in human liver microsomes using midazolam as substrate compound preincubated for 30 mins with NADPH before substrate addition by LC-MS/MS analysis
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 672.99, ALogP 5.33, HBA 8, HBD 2, PSA 83.86, QED 0.38
Compound (SMILES): [C-]#[N+][O-].[Na+]
InChIKey: LIXWSNVLHFNXAJ-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Methanosarcina thermophila
UniProt: P40881
Assay: Inhibition of Methanosarcina thermophila recombinant gamma-CA by CO2 hydration assay
Measurement: Ki = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 42.02, ALogP 0.4, HBA 1, HBD 0, PSA 27.42, QED 0.28
Compound (SMILES): O=S(=O)(Nc1cc(Cl)ccc1Cn1nnnc1C1CC1)c1ccc(Cl)c(Cl)c1
InChIKey: ZDAODXGSQUSEHO-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 assessed as inhibition of CCL2-stimulated THP-1 cell chemotaxis in presence of 0.1% human serum
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 458.76, ALogP 4.36, HBA 6, HBD 1, PSA 89.77, QED 0.59
Compound (SMILES): O=S(=O)(Nc1cc(Cl)ccc1Cn1ccnn1)c1ccc(Cl)c(Cl)c1
InChIKey: YGWURLOZYUXZKA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 assessed as inhibition of CCL2-stimulated THP-1 cell chemotaxis in presence of 0.1% human serum
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 417.7, ALogP 4.09, HBA 5, HBD 1, PSA 76.88, QED 0.68
Compound (SMILES): O=S(=O)(Nc1cc(Cl)ccc1Cn1cnnc1)c1ccc(Cl)c(Cl)c1
InChIKey: AGJAKUVKWSUXBI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Binding affinity to CCR4 by 35S-gamma-GTP membrane assay
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 417.7, ALogP 4.09, HBA 5, HBD 1, PSA 76.88, QED 0.68
Compound (SMILES): O=S(=O)(Nc1cc(Cl)ccc1Cn1cncn1)c1ccc(Cl)c(Cl)c1
InChIKey: YSVHPACWAGFQQP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Binding affinity to CCR1 by 35S-gamma-GTP membrane assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 417.7, ALogP 4.09, HBA 5, HBD 1, PSA 76.88, QED 0.68
Compound (SMILES): Cc1nnnn1Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: JDTIJKSABSGJEM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 assessed as inhibition of CCL2-stimulated THP-1 cell chemotaxis in presence of 0.1% human serum
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 432.72, ALogP 3.79, HBA 6, HBD 1, PSA 89.77, QED 0.66
Compound (SMILES): Cn1nnnc1Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: DLTXTHJGLDWETN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Binding affinity to CCR1 by 35S-gamma-GTP membrane assay
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 432.72, ALogP 3.56, HBA 6, HBD 1, PSA 89.77, QED 0.67
Compound (SMILES): O=S(=O)(Nc1cc(Cl)ccc1Cn1ccnn1)c1ccccc1
InChIKey: CQDVOKKXYDPPOX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Binding affinity to CCR4 by 35S-gamma-GTP membrane assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 348.82, ALogP 2.78, HBA 5, HBD 1, PSA 76.88, QED 0.77
Compound (SMILES): O=S(=O)(Nc1cc(Cl)ccc1Cn1ccnn1)c1ccc(Cl)cc1
InChIKey: UNODWYJNQAHVAZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Binding affinity to CCR4 by 35S-gamma-GTP membrane assay
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 383.26, ALogP 3.43, HBA 5, HBD 1, PSA 76.88, QED 0.73
Compound (SMILES): O=S(=O)(Nc1cc(Cl)ccc1Cn1ccnn1)c1cccc(Cl)c1
InChIKey: DVBHCMNIFLHUIM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Binding affinity to CCR1 by 35S-gamma-GTP membrane assay
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 383.26, ALogP 3.43, HBA 5, HBD 1, PSA 76.88, QED 0.73
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2Cn2ccnn2)cc1C
InChIKey: VZPTWPGJCWIVGK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Binding affinity to CCR1 by 35S-gamma-GTP membrane assay
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 376.87, ALogP 3.4, HBA 5, HBD 1, PSA 76.88, QED 0.74
Compound (SMILES): O=S(=O)(Nc1cc(Cl)ccc1Cn1ccnn1)c1cccc(C(F)(F)F)c1
InChIKey: GMFHGEGAYGJWAD-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Binding affinity to CCR1 by 35S-gamma-GTP membrane assay
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 416.81, ALogP 3.8, HBA 5, HBD 1, PSA 76.88, QED 0.69
Compound (SMILES): N#Cc1cccc(S(=O)(=O)Nc2cc(Cl)ccc2Cn2ccnn2)c1
InChIKey: YDXIBCILYCGLRW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Binding affinity to CCR1 by 35S-gamma-GTP membrane assay
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 373.83, ALogP 2.65, HBA 6, HBD 1, PSA 100.67, QED 0.74
Compound (SMILES): O=S(=O)(Nc1cc(Cl)ccc1Cn1ccnn1)c1ccc(Cl)s1
InChIKey: MKCDZUGYALTJNA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Binding affinity to CCR4 by 35S-gamma-GTP membrane assay
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 389.29, ALogP 3.5, HBA 6, HBD 1, PSA 76.88, QED 0.72
Compound (SMILES): O=S(=O)(Nc1cc(Cl)ccc1Cn1ccnn1)c1cc(Cl)c(Cl)s1
InChIKey: HZPZDNAFDLIEJH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Binding affinity to CCR1 by 35S-gamma-GTP membrane assay
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 423.73, ALogP 4.15, HBA 6, HBD 1, PSA 76.88, QED 0.67
Compound (SMILES): O=S(=O)(Nc1cc(Cl)ccc1Cn1ccnn1)c1csc2ccccc12
InChIKey: YOFIQLQDWMBWFW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Binding affinity to CCR4 by 35S-gamma-GTP membrane assay
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 404.9, ALogP 4, HBA 6, HBD 1, PSA 76.88, QED 0.55
Compound (SMILES): O=S(=O)(Nc1cc(Cl)ccc1Cn1ccnn1)c1cccc2nonc12
InChIKey: JNXZPVRXTJWNTA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Binding affinity to CCR4 by 35S-gamma-GTP membrane assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 390.81, ALogP 2.32, HBA 8, HBD 1, PSA 115.8, QED 0.56
Compound (SMILES): O=S(=O)(Nc1cc(F)ccc1Cn1ccnn1)c1ccc(Cl)c(Cl)c1
InChIKey: GRIFIHOPBXFUID-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Binding affinity to CCR4 by 35S-gamma-GTP membrane assay
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 401.25, ALogP 3.57, HBA 5, HBD 1, PSA 76.88, QED 0.71
Compound (SMILES): O=S(=O)(Nc1cc(Cl)c(Cl)cc1Cn1ccnn1)c1ccc(Cl)c(Cl)c1
InChIKey: RIEUAZKSQUTJQU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Binding affinity to CCR1 by 35S-gamma-GTP membrane assay
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 452.15, ALogP 4.74, HBA 5, HBD 1, PSA 76.88, QED 0.61
Compound (SMILES): Cn1nnnc1Cc1ncc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: ICBWFOBAWJKURO-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of cytochrome P450 2C9
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 433.71, ALogP 2.96, HBA 7, HBD 1, PSA 102.66, QED 0.66
Compound (SMILES): O=S(=O)(Nc1cc(Cl)c(Cl)cc1Cn1ccnn1)c1ccc(Cl)s1
InChIKey: DRHNPWMFAGWFPG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Binding affinity to CCR4 by 35S-gamma-GTP membrane assay
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 423.73, ALogP 4.15, HBA 6, HBD 1, PSA 76.88, QED 0.67
Compound (SMILES): O=S(=O)(Nc1cc(Cl)c(Cl)cc1Cn1ccnn1)c1cccc(C(F)(F)F)c1
InChIKey: CDGRGHROXAGDDT-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Binding affinity to CCR1 by 35S-gamma-GTP membrane assay
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 451.26, ALogP 4.45, HBA 5, HBD 1, PSA 76.88, QED 0.62
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)OCC(=O)O
InChIKey: YOPIEHRATXBYRR-NSHDSACASA-N
Target: Peptidyl-glycine alpha-amidating monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P19021
Assay: Competitive binding affinity to PAM extracted from human H889 cells using (R)-Tyr-(S)-ValGly as substrate after 2 hrs by HPLC analysis
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 265.26, ALogP 0.36, HBA 4, HBD 2, PSA 92.7, QED 0.72
Compound (SMILES): CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(CC[N+](C)(C)C)Cc2ccccc2)cc1
InChIKey: OAEFSBJQWFGYCK-LJAQVGFWSA-O
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 561.7, ALogP 4.43, HBA 5, HBD 3, PSA 107.97, QED 0.22
Compound (SMILES): CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCCC[N+](C)(C)Cc2ccc3ccccc3c2)cc1
InChIKey: ZRESSCFPNIPPGT-XIFFEERXSA-O
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 417.1 nM (pChEMBL 6.380000114440918)
Descriptors: MW 611.76, ALogP 5.63, HBA 5, HBD 4, PSA 116.76, QED 0.09
Compound (SMILES): CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@@H]([N+](C)(C)Cc3ccc(Cl)cc3)C2)cc1
InChIKey: IRQNZOGGZGSWQD-VEEOACQBSA-O
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 622.19, ALogP 5.61, HBA 5, HBD 3, PSA 107.97, QED 0.2
Compound (SMILES): O=C(NCCCNc1nc(Nc2cccc(F)c2)ncc1C1CC1)C1CCC1
InChIKey: URECOWLJWSLQCN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of TBK1 by radiometry
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 383.47, ALogP 3.96, HBA 5, HBD 3, PSA 78.94, QED 0.57
Compound (SMILES): O=C(NCCCNc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1C1CC1)C1CCC1
InChIKey: CJPMSUUANYLPET-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 450.59, ALogP 3.65, HBA 7, HBD 3, PSA 91.41, QED 0.48
Compound (SMILES): Cn1cc(Nc2ncc(C3CC3)c(NCCCNC(=O)C3CCC3)n2)cn1
InChIKey: YOFJPZPGHXWQJB-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 369.47, ALogP 2.55, HBA 7, HBD 3, PSA 96.76, QED 0.59
Compound (SMILES): COc1ccc2c(C)c(C(=O)N(CCCN3CCCCC3)c3ccccc3)oc2c1
InChIKey: UGKUXKJKFRZEQP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human recombinant 5-HT2B receptor after 1.5 hrs by scintillation counting analysis
Measurement: Ki = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 406.53, ALogP 5.27, HBA 4, HBD 0, PSA 45.92, QED 0.54
Compound (SMILES): Cc1c(C(=O)N(CCCN2CCCCC2)c2ccccc2)oc2ccccc12
InChIKey: CTMDNCSJPPQMLF-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]clonidine from alpha2C adrenergic receptor after 40 mins by scintillation counting analysis
Measurement: Ki = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 376.5, ALogP 5.26, HBA 3, HBD 0, PSA 36.69, QED 0.59
Compound (SMILES): COc1cc2oc(C(=O)N(CCCN3CCCCC3)c3ccccc3)c(C)c2cc1OC
InChIKey: RQJPWNOKFLOHKI-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]clonidine from alpha2C adrenergic receptor after 40 mins by scintillation counting analysis
Measurement: Ki = 1542 nM (pChEMBL 5.809999942779541)
Descriptors: MW 436.55, ALogP 5.28, HBA 5, HBD 0, PSA 55.15, QED 0.48
Compound (SMILES): CC(C)(C)Nc1c(Nc2ccnc(Nc3ccc(-c4ccncc4)cc3)n2)c(=O)c1=O
InChIKey: NDIUYMHNCUTVGE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MARK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7KZI7
Assay: Inhibition of recombinant EMK after 1 hr by scintillation counter analysis in presence of gamma-[33P]ATP
Measurement: Ki = 3610 nM (pChEMBL 5.440000057220459)
Descriptors: MW 414.47, ALogP 3.83, HBA 8, HBD 3, PSA 108.9, QED 0.41
Compound (SMILES): COCCNC(=O)c1c(NC(=O)c2c(F)cccc2C(F)(F)F)sc2c1CCOC2
InChIKey: KACFULGJRBQUBF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55,940 from human CB2 receptor after 60 mins by microscintillation counting analysis
Measurement: Ki = 904 nM (pChEMBL 6.039999961853027)
Descriptors: MW 446.42, ALogP 3.61, HBA 5, HBD 2, PSA 76.66, QED 0.53
Compound (SMILES): COC1CN(C(=O)c2c(NC(=O)c3ccccc3C(F)(F)F)sc3c2CCOC3)C1
InChIKey: NXMKARVYFGLOGB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55,940 from human CB2 receptor after 60 mins by microscintillation counting analysis
Measurement: Ki = 899 nM (pChEMBL 6.050000190734863)
Descriptors: MW 440.44, ALogP 3.56, HBA 5, HBD 1, PSA 67.87, QED 0.79
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)N1CC(F)(F)C1)CCOC2)c1ccccc1C(F)(F)F
InChIKey: HFQXITZIZRQNOH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55,940 from human CB2 receptor after 60 mins by microscintillation counting analysis
Measurement: Ki = 81.5 nM (pChEMBL 7.090000152587891)
Descriptors: MW 446.4, ALogP 4.18, HBA 4, HBD 1, PSA 58.64, QED 0.72
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)N1CC(F)(F)C1)CCOC2)c1ccccc1OC(F)(F)F
InChIKey: KFNKEQGGZGZQRD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55,940 from human CB2 receptor after 60 mins by microscintillation counting analysis
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 462.4, ALogP 4.06, HBA 5, HBD 1, PSA 67.87, QED 0.7
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)N1CC(F)(F)C1)CCOC2)c1c(F)cccc1C(F)(F)F
InChIKey: RFZPNNMXKDPBMG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55,940 from human CB2 receptor after 60 mins by microscintillation counting analysis
Measurement: Ki = 444 nM (pChEMBL 6.349999904632568)
Descriptors: MW 464.39, ALogP 4.32, HBA 4, HBD 1, PSA 58.64, QED 0.69
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)N1CCCCC1)CCOC2)c1ccccc1C(F)(F)F
InChIKey: ULSNREWBZRGBEL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55,940 from human CB2 receptor after 60 mins by microscintillation counting analysis
Measurement: Ki = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 438.47, ALogP 4.72, HBA 4, HBD 1, PSA 58.64, QED 0.75
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)N1CCCCC1)CCOC2)c1ccccc1OC(F)(F)F
InChIKey: BKNFVLJTRIWUGZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55,940 from human CB2 receptor after 60 mins by microscintillation counting analysis
Measurement: Ki = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 454.47, ALogP 4.6, HBA 5, HBD 1, PSA 67.87, QED 0.73
Compound (SMILES): COCCNC(=O)c1c(NC(=O)c2ccccc2C(F)(F)F)sc2c1CCOC2
InChIKey: STRRJWGQVOFPKF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55,940 from human CB2 receptor after 60 mins by microscintillation counting analysis
Measurement: Ki = 999 nM (pChEMBL 6)
Descriptors: MW 428.43, ALogP 3.47, HBA 5, HBD 2, PSA 76.66, QED 0.69
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2cn3cc(-n4ccnc4)ccc3n2)cc1.Cl
InChIKey: BEEHSLSPGRHYOZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.43, ALogP 4.07, HBA 5, HBD 1, PSA 64.22, QED 0.6