lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Fc1ccccc1Cn1ccc2c(OC3CCN(Cc4ccccn4)CC3)ncnc21
InChIKey: ZECJEHQTOHGKFP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of dofetilide from human ERG
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 417.49, ALogP 4.06, HBA 6, HBD 0, PSA 56.07, QED 0.47
Compound (SMILES): Fc1cccc(Cn2ccc3c(OC4CCN(Cc5ccccn5)CC4)ncnc32)c1F
InChIKey: PNUXVRFTINUPJH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of dofetilide from human ERG
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 435.48, ALogP 4.2, HBA 6, HBD 0, PSA 56.07, QED 0.45
Compound (SMILES): Fc1c(Cl)cccc1Cn1ccc2c(OC3CCN(Cc4ccccn4)CC3)ncnc21
InChIKey: ORHZOFKXBXVQCM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of dofetilide from human ERG
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 451.93, ALogP 4.71, HBA 6, HBD 0, PSA 56.07, QED 0.42
Compound (SMILES): Fc1c(Cn2ccc3c(OC4CCN(Cc5ccccn5)CC4)ncnc32)cccc1C(F)(F)F
InChIKey: CVUSIJVOABHLEJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of dofetilide from human ERG
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 485.49, ALogP 5.08, HBA 6, HBD 0, PSA 56.07, QED 0.36
Compound (SMILES): CC(C)n1ncc2cnc(Nc3cc(C(N)=O)n(C)c3)nc21
InChIKey: GIYOYGQGQYMCFG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 299.34, ALogP 1.59, HBA 7, HBD 2, PSA 103.65, QED 0.76
Compound (SMILES): Cn1cc(Nc2ncc3cnn(C4CCC5(CC5)C4)c3n2)cc1C(N)=O
InChIKey: IOUPQNBCPLQNGI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 351.41, ALogP 2.51, HBA 7, HBD 2, PSA 103.65, QED 0.75
Compound (SMILES): Cn1cc(Nc2ncc3cnn(C4C5CC6CC(C5)CC4C6)c3n2)cc1C(N)=O
InChIKey: CCMSKNPVKGYHGE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 391.48, ALogP 3, HBA 7, HBD 2, PSA 103.65, QED 0.71
Compound (SMILES): Cn1cc(Nc2ncc3cnn([C@H]4CC[C@H]5CCC[C@H]54)c3n2)cc1C(N)=O
InChIKey: XEXXLSSPQTWUID-DFBGVHRSSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 365.44, ALogP 2.76, HBA 7, HBD 2, PSA 103.65, QED 0.74
Compound (SMILES): Cn1cc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cc1C(N)=O
InChIKey: WFRNKIOQSRRDQF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 353.43, ALogP 2.9, HBA 7, HBD 2, PSA 103.65, QED 0.7
Compound (SMILES): Cn1cc(Nc2ncc3cnn(C4CCC5(CC4)CC5)c3n2)cc1C(N)=O
InChIKey: DINLHKGZVRGQQO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 365.44, ALogP 2.9, HBA 7, HBD 2, PSA 103.65, QED 0.74
Compound (SMILES): Cn1cc(Nc2ncc3cnn(C4CCC(C)(C)CC4)c3n2)cc1C(N)=O
InChIKey: NKRSLISCOPHPJT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 367.46, ALogP 3.15, HBA 7, HBD 2, PSA 103.65, QED 0.74
Compound (SMILES): Cn1cc(Nc2ncc3cnn([C@@H]4C[C@H]5C[C@H]5C4)c3n2)cc1C(N)=O
InChIKey: MSGWNYXBVMCUNQ-DDFAGTSDSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 337.39, ALogP 1.98, HBA 7, HBD 2, PSA 103.65, QED 0.76
Compound (SMILES): Cn1cc(Nc2ncc3cnn([C@@H]4CC[C@H]5CCC[C@H]54)c3n2)cc1C(N)=O
InChIKey: XEXXLSSPQTWUID-KCPJHIHWSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 365.44, ALogP 2.76, HBA 7, HBD 2, PSA 103.65, QED 0.74
Compound (SMILES): CN(C)C(=O)[C@@H]1CCCN1C(=O)c1cc(Nc2ncc3cnn([C@@H]4C[C@H]5C[C@H]5C4)c3n2)cn1C
InChIKey: ZZFGCFQOWNBGHP-QXGSTGNESA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 462.56, ALogP 2.57, HBA 8, HBD 1, PSA 101.18, QED 0.63
Compound (SMILES): CNC[C@@H]1CCCN1C(=O)c1cc(Nc2ncc3cnn([C@@H]4C[C@H]5C[C@H]5C4)c3n2)cn1C
InChIKey: AKBNORYPCWJWFZ-QXGSTGNESA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 434.55, ALogP 2.7, HBA 8, HBD 2, PSA 92.9, QED 0.62
Compound (SMILES): C[C@@H]1CCCN1C(=O)c1cc(Nc2ncc3cnn([C@@H]4C[C@H]5C[C@H]5C4)c3n2)cn1C
InChIKey: KLZCFIRMAFXIKI-ZXFNITATSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 405.51, ALogP 3.5, HBA 7, HBD 1, PSA 80.87, QED 0.72
Compound (SMILES): Cn1cc(Nc2ncc3cnn([C@@H]4C[C@H]5C[C@H]5C4)c3n2)cc1C(=O)N1CCCC1
InChIKey: YQEBSIBQRPFUBN-XOIINTDNSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 391.48, ALogP 3.12, HBA 7, HBD 1, PSA 80.87, QED 0.74
Compound (SMILES): Cn1cc(Nc2ncc3cnn([C@@H]4C[C@H]5C[C@H]5C4)c3n2)cc1C(=O)N1CCC[C@H]1C(N)=O
InChIKey: KZDYTAXBOFTVGN-RMHZUWNSSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 434.5, ALogP 1.97, HBA 8, HBD 2, PSA 123.96, QED 0.63
Compound (SMILES): Cn1cc(Nc2ncc3cnn([C@@H]4C[C@H]5C[C@H]5C4)c3n2)cc1C(=O)N1CCC[C@H]1CO
InChIKey: SYCRYYILCMOTOI-DACLVMHWSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 421.51, ALogP 2.48, HBA 8, HBD 2, PSA 101.1, QED 0.66
Compound (SMILES): Cn1cc(Nc2ncc3cnn([C@@H]4C[C@H]5C[C@H]5C4)c3n2)cc1C(=O)N1CCC[C@H]1CN1CCCC1
InChIKey: QRDRCIWCMVIMHC-UDKICSLYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 474.61, ALogP 3.58, HBA 8, HBD 1, PSA 84.11, QED 0.59
Compound (SMILES): COC[C@@H]1CCCN1C(=O)c1cc(Nc2ncc3cnn([C@@H]4C[C@H]5C[C@H]5C4)c3n2)cn1C
InChIKey: CPGPEVNIOCXOPN-QXGSTGNESA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 435.53, ALogP 3.13, HBA 8, HBD 1, PSA 90.1, QED 0.64
Compound (SMILES): Cn1cc(Nc2ncc3cnn([C@@H]4C[C@H]5C[C@H]5C4)c3n2)cc1C(=O)N1CCC[C@H]1CN1CCOCC1
InChIKey: MBKBRIBQHFBRHO-UDKICSLYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 490.61, ALogP 2.82, HBA 9, HBD 1, PSA 93.34, QED 0.57
Compound (SMILES): Cn1cc(Nc2ncc3cnn([C@@H]4C[C@H]5C[C@H]5C4)c3n2)cc1C(=O)N1CCC[C@@H]1CO
InChIKey: SYCRYYILCMOTOI-LTCOOKNTSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 421.51, ALogP 2.48, HBA 8, HBD 2, PSA 101.1, QED 0.66
Compound (SMILES): COC[C@H]1CCCN1C(=O)c1cc(Nc2ncc3cnn([C@@H]4C[C@H]5C[C@H]5C4)c3n2)cn1C
InChIKey: CPGPEVNIOCXOPN-WTLGNFPFSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 435.53, ALogP 3.13, HBA 8, HBD 1, PSA 90.1, QED 0.64
Compound (SMILES): Cn1cc(Nc2ncc3cnn([C@@H]4C[C@H]5C[C@H]5C4)c3n2)cc1C(=O)N1CCC[C@@H]1CN1CCOCC1
InChIKey: MBKBRIBQHFBRHO-GMQQQROESA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 490.61, ALogP 2.82, HBA 9, HBD 1, PSA 93.34, QED 0.57
Compound (SMILES): COc1cc(O)c2c(c1)CCC[C@H](O)[C@H](O)C(=O)/C=C\C[C@H](C)OC2=O
InChIKey: QXPNJMHRUZCEAP-UXBSLASESA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EPHB4 by TR-FRET based LanthaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.39, ALogP 1.52, HBA 7, HBD 3, PSA 113.29, QED 0.65
Compound (SMILES): CC(C)(Cc1ccc(Oc2ccc(C(N)=O)cn2)cc1)NC[C@H](O)COc1cccc2[nH]c3ccccc3c12.Cl
InChIKey: WXJMSVGWWYAGRR-FTBISJDPSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human adrenergic beta2 receptor expressed in DHB-11 CHO cells assessed as cAMP accumulation after 20 mins by scintillation proximity assay
Measurement: EC50 > 3160 nM (pChEMBL 5.5)
Descriptors: MW 524.62, ALogP 4.96, HBA 6, HBD 4, PSA 122.49, QED 0.19
Compound (SMILES): COc1ccc2c3ccnc(C)c3n(CCCN)c2c1
InChIKey: AWPWSWALRFFFFR-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) by FRET-based Lantha-screen Eu kinase binding assay
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 269.35, ALogP 2.86, HBA 4, HBD 1, PSA 53.07, QED 0.79
Compound (SMILES): COc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIKey: IWMCPJZTADUIFX-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 A2016T mutant expressed in HEK293 cells using nictide and ATP as substrate
Measurement: IC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 570.7, ALogP 3.44, HBA 9, HBD 1, PSA 97.38, QED 0.49
Compound (SMILES): CCCCCCCCCN1C(=O)N(CCCCCCCCC)[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]21
InChIKey: VMWMAUABGMKKID-JGQJCFNXSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of human recombinant beta-glucocerebrosidase assessed as 4-methyumbelliferone formation after 30 mins by spectrophotometric analysis at pH 7
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 456.67, ALogP 3.42, HBA 5, HBD 4, PSA 104.47, QED 0.27
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@@H]2C[C@@H]21
InChIKey: GHASPOAKLKEJJF-OCGPHCGFSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]R-PIA from human recombinant adenosine receptor-1 expressed in CHO cell membrane after 60 mins by liquid scintillation counting
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 281.7, ALogP -0.03, HBA 7, HBD 3, PSA 110.08, QED 0.63
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NC3CC3)nc(Cl)nc21
InChIKey: KEAYIRRJYLOFDN-MNGNJOOVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]R-PIA from human recombinant adenosine receptor-1 expressed in CHO cell membrane after 60 mins by liquid scintillation counting
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 321.77, ALogP 0.97, HBA 7, HBD 3, PSA 96.09, QED 0.73
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NC3CCC3)nc(Cl)nc21
InChIKey: KPGIVUGNOFGZRD-FFVUVFKMSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human recombinant adenosine receptor-2A expressed in HEK293 cell membrane after 60 mins by liquid scintillation counting
Measurement: Ki = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 335.8, ALogP 1.36, HBA 7, HBD 3, PSA 96.09, QED 0.73
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NC3CCCCC3)nc(Cl)nc21
InChIKey: FWCAXXBWEDQGJG-HNTFPEDGSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human recombinant adenosine receptor-2A expressed in HEK293 cell membrane after 60 mins by liquid scintillation counting
Measurement: Ki = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 363.85, ALogP 2.14, HBA 7, HBD 3, PSA 96.09, QED 0.72
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NC3CCCCCC3)nc(Cl)nc21
InChIKey: KYVGFSDVXJJOGC-JHOKLZQASA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]R-PIA from human recombinant adenosine receptor-1 expressed in CHO cell membrane after 60 mins by liquid scintillation counting
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 377.88, ALogP 2.53, HBA 7, HBD 3, PSA 96.09, QED 0.56
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(N[C@H]3C[C@H]4CC[C@H]3C4)nc(Cl)nc21
InChIKey: ZLLOSSUFUKWKEK-OZJSYBHDSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human recombinant adenosine receptor-2A expressed in HEK293 cell membrane after 60 mins by liquid scintillation counting
Measurement: Ki = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 375.86, ALogP 1.99, HBA 7, HBD 3, PSA 96.09, QED 0.71
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(N[C@@H]3C[C@H]4CC[C@H]3C4)nc(Cl)nc21
InChIKey: ZLLOSSUFUKWKEK-YQNZPUROSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]R-PIA from human recombinant adenosine receptor-1 expressed in CHO cell membrane after 60 mins by liquid scintillation counting
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 375.86, ALogP 1.99, HBA 7, HBD 3, PSA 96.09, QED 0.71
Compound (SMILES): CCNc1nc(Cl)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@@H]2C[C@@H]21
InChIKey: AQEVNHBIMHWEKH-LUTUWXHWSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human A3 adenosine receptor expressed in CHO cells after 60 min Packard Cobra 2 gamma-counter
Measurement: Ki = 606 nM (pChEMBL 6.21999979019165)
Descriptors: MW 309.76, ALogP 0.82, HBA 7, HBD 3, PSA 96.09, QED 0.73
Compound (SMILES): CC(C)Nc1nc(Cl)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@@H]2C[C@@H]21
InChIKey: YONPJDMKUJXYMO-MNGNJOOVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]R-PIA from rat forebrain adenosine receptor-1
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 323.78, ALogP 1.21, HBA 7, HBD 3, PSA 96.09, QED 0.73
Compound (SMILES): CCC(CC)Nc1nc(Cl)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@@H]2C[C@@H]21
InChIKey: SKWTZWKZAJNAQW-AMGFRPDHSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]R-PIA from human recombinant adenosine receptor-1 expressed in CHO cell membrane after 60 mins by liquid scintillation counting
Measurement: Ki = 78.8 nM (pChEMBL 7.099999904632568)
Descriptors: MW 351.84, ALogP 1.99, HBA 7, HBD 3, PSA 96.09, QED 0.71
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NCC3CC3)nc(Cl)nc21
InChIKey: NFODXFUERKMFSF-FFVUVFKMSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]R-PIA from human recombinant adenosine receptor-1 expressed in CHO cell membrane after 60 mins by liquid scintillation counting
Measurement: Ki = 68.4 nM (pChEMBL 7.170000076293945)
Descriptors: MW 335.8, ALogP 1.21, HBA 7, HBD 3, PSA 96.09, QED 0.73
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NC(C3CC3)C3CC3)nc(Cl)nc21
InChIKey: XJBGUZYJXHUHPS-HLXQIYJLSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human recombinant adenosine receptor-2A expressed in HEK293 cell membrane after 60 mins by liquid scintillation counting
Measurement: Ki = 3950 nM (pChEMBL 5.400000095367432)
Descriptors: MW 375.86, ALogP 1.99, HBA 7, HBD 3, PSA 96.09, QED 0.69
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NCc3ccccc3F)nc(Cl)nc21
InChIKey: VPBQQBZHAFGKAF-HLXQIYJLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]R-PIA from rat forebrain adenosine receptor-1
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 389.82, ALogP 2.14, HBA 7, HBD 3, PSA 96.09, QED 0.59
Compound (SMILES): COc1cc(F)c(F)cc1CNc1nc(Cl)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@@H]2C[C@@H]21
InChIKey: RWYGLZYBRQKSMG-HDUOCVEJSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]R-PIA from human recombinant adenosine receptor-1 expressed in CHO cell membrane after 60 mins by liquid scintillation counting
Measurement: Ki = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 437.83, ALogP 2.29, HBA 8, HBD 3, PSA 105.32, QED 0.53
Compound (SMILES): CCc1n[nH]c2ncnc(N3CCN(c4cc(Cl)cc(NCCN5CCCC5)c4C)CC3)c12
InChIKey: MYIRXQMHGQHKKB-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of p70S6K-mediated ribosomal protein S6 phosphorylation in human A549 cells after 3 hrs by chemiluminescence assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 469.04, ALogP 3.71, HBA 7, HBD 2, PSA 76.21, QED 0.55
Compound (SMILES): CCc1n[nH]c2ncnc(N3CCN(c4cc(Cl)cc(NCCN(C)C)c4C)CC3)c12
InChIKey: ACXREQVXILYMKB-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
Measurement: IC50 = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 443, ALogP 3.18, HBA 7, HBD 2, PSA 76.21, QED 0.58
Compound (SMILES): Cc1c(NCCN(C)C)cc(Cl)cc1N1CCN(c2ncnc3[nH]nc(Br)c23)CC1
InChIKey: GPNUVUGMFDKAJH-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 493.84, ALogP 3.38, HBA 7, HBD 2, PSA 76.21, QED 0.55
Compound (SMILES): Cc1c(NCCN(C)C)cc(Cl)cc1N1CCN(c2ncnc3[nH]nc(C(F)(F)F)c23)CC1
InChIKey: BTHYNSZFAHGSOX-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 482.94, ALogP 3.63, HBA 7, HBD 2, PSA 76.21, QED 0.56
Compound (SMILES): CC(C)C[C@H]1CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCCC(=O)C(F)(F)F)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1
InChIKey: WTXFMLFPFKCMHO-BTDFZRAWSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 607.67, ALogP 3.2, HBA 5, HBD 5, PSA 149.26, QED 0.26
Compound (SMILES): CC(C)C[C@H]1CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCCC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1
InChIKey: VVNAEAFKGGXNLI-BTDFZRAWSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human HeLa cells nuclear extract using Fluor-de-Lys as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 554.69, ALogP 1.56, HBA 5, HBD 6, PSA 175.28, QED 0.24
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H](C)N(C)C(=O)C[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: AAMHUKDMAMABLC-UAGACBDMSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human HeLa cells nuclear extract using Fluor-de-Lys as substrate after 30 mins by spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 581.76, ALogP 3.39, HBA 5, HBD 4, PSA 140.47, QED 0.3
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)C[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: JNKZUXXSCHXOKY-HPEBZSCQSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human HeLa cells nuclear extract using Fluor-de-Lys as substrate after 30 mins by spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 593.77, ALogP 3.54, HBA 5, HBD 4, PSA 140.47, QED 0.3
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H](C)NC(=O)C[C@H](CC(C)C)NC(=O)[C@H](Cc2cccc3ccccc23)NC1=O
InChIKey: HFDUFQFVUVYKCX-MQIQBBKZSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of recombinant human HDAC3-NCoR2 using Fluor-de-Lys as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 578.75, ALogP 3.72, HBA 5, HBD 4, PSA 133.47, QED 0.3
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@@H](C)n2nncc2[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: NKJANSUNVHHIIX-FLXBVFITSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human HeLa cells nuclear extract using Fluor-de-Lys as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 577.73, ALogP 3.68, HBA 7, HBD 4, PSA 150.87, QED 0.26
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@@H](C)n2cc(nn2)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: ZJQCSPLCJRVKSH-YVNHAIRRSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human HeLa cells nuclear extract using Fluor-de-Lys as substrate after 30 mins by spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 577.73, ALogP 3.68, HBA 7, HBD 4, PSA 150.87, QED 0.26
Compound (SMILES): O=C(NC1CC1)c1ccc(-n2cnc3ccccc32)s1
InChIKey: ZBUQTPPDEUAAJJ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Enzymatic Assays: Type 2 DHODH activity was monitored with either the direct assay measuring the formation of orotate or via a chromogen reduction assay using DCIP. Although the extinction coefficient and absorption wavelength are preferable for the chromogen reduction assay, the inorganic electron acceptor DCIP can be utilized by DHODH as the final electron acceptor in lieu of CoQn when the endogenous substrate is at a low concentration. As such, the direct assay was used to measure the binding affinity of pfDHODH to CoQD and L-DHO. The enzymatic reaction was performed by varying the L-DHO concentration (1-400 μM) or CoQD concentration (1-200 μM) while keeping the other substrate constant and in excess. Inhibition of DHODH by small molecules was evaluated using the chromogen based assay with a final substrate concentration of 200 μM L-DHO, 18 μM CoQD, and 100 μM DCIP, unless otherwise noted.
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 283.36, ALogP 2.98, HBA 4, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): Cc1nc2ccccc2n1-c1ccc(C(=O)NC2CC2)s1
InChIKey: NDTLHRZTCBQAAJ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Enzymatic Assays: Type 2 DHODH activity was monitored with either the direct assay measuring the formation of orotate or via a chromogen reduction assay using DCIP. Although the extinction coefficient and absorption wavelength are preferable for the chromogen reduction assay, the inorganic electron acceptor DCIP can be utilized by DHODH as the final electron acceptor in lieu of CoQn when the endogenous substrate is at a low concentration. As such, the direct assay was used to measure the binding affinity of pfDHODH to CoQD and L-DHO. The enzymatic reaction was performed by varying the L-DHO concentration (1-400 μM) or CoQD concentration (1-200 μM) while keeping the other substrate constant and in excess. Inhibition of DHODH by small molecules was evaluated using the chromogen based assay with a final substrate concentration of 200 μM L-DHO, 18 μM CoQD, and 100 μM DCIP, unless otherwise noted.
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 297.38, ALogP 3.29, HBA 4, HBD 1, PSA 46.92, QED 0.81
Compound (SMILES): CCC(NCCCC[C@@H](Nc1cc(C)c(F)c(C)c1)C(=O)NO)c1ccc(F)cc1
InChIKey: QKBHUOCFQAXIBG-BPGUCPLFSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP-14 using OmniMMP as substrate
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 419.52, ALogP 4.78, HBA 4, HBD 4, PSA 73.39, QED 0.24
Compound (SMILES): CCC(NCCCC[C@@H](Cc1cc(C)c(F)c(C)c1)C(=O)NO)c1ccc(F)cc1
InChIKey: RKZDOJQKLCPUQZ-AIBWNMTMSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP-14 using OmniMMP as substrate
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 418.53, ALogP 5.16, HBA 3, HBD 3, PSA 61.36, QED 0.27
Compound (SMILES): CCC(NCCCC[C@@H](Oc1cc(C)c(F)c(C)c1)C(=O)NO)c1ccc(F)cc1
InChIKey: AWFIZJRPXRHSEA-BPGUCPLFSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP-14 using OmniMMP as substrate
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 420.5, ALogP 4.75, HBA 4, HBD 3, PSA 70.59, QED 0.28
Compound (SMILES): CCC(NCCCC[C@@H](C[C@@H](OC)c1ccc(F)cc1)C(=O)NO)c1ccc(F)cc1
InChIKey: BPGDVHWVHMDFBK-IQWVOLIVSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP-14 using OmniMMP as substrate
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 434.53, ALogP 5.08, HBA 4, HBD 3, PSA 70.59, QED 0.23
Compound (SMILES): O=c1[nH]nc2cc(CO)c3ccc(-c4ccc[nH]4)cc3n12
InChIKey: FEKDFTQZRBQDGS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 280.29, ALogP 1.66, HBA 4, HBD 3, PSA 86.18, QED 0.52
Compound (SMILES): O=C(CN1CCOCC1)Nc1ccc(-c2cccnc2)cc1
InChIKey: XMCWWJUSOBWMFE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]epibatidine from rat alpha7 nAChR expressed in HEK292 cells after 4 hrs by liquid scintillation counting
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 297.36, ALogP 2.02, HBA 4, HBD 1, PSA 54.46, QED 0.94
Compound (SMILES): O=C(CCN1CCOCC1)Nc1ccc(-c2cccnc2)cc1
InChIKey: ZXFJCHJJCVZCLE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]epibatidine from rat alpha7 nAChR expressed in HEK292 cells after 4 hrs by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 311.39, ALogP 2.41, HBA 4, HBD 1, PSA 54.46, QED 0.92
Compound (SMILES): O=C(CCCN1CCOCC1)Nc1ccc(-c2cccnc2)cc1
InChIKey: JSVGGQNJXKMEAO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]epibatidine from rat alpha7 nAChR expressed in HEK292 cells after 4 hrs by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 325.41, ALogP 2.8, HBA 4, HBD 1, PSA 54.46, QED 0.89
Compound (SMILES): O=C(CCCCCN1CCOCC1)Nc1ccc(-c2cccnc2)cc1
InChIKey: PKCLBDSDKDRNJH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]epibatidine from rat alpha7 nAChR expressed in HEK292 cells after 4 hrs by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 353.47, ALogP 3.58, HBA 4, HBD 1, PSA 54.46, QED 0.74
Compound (SMILES): O=C(Cc1ccccc1)Oc1c(OC(=O)Cc2ccccc2)c(-c2ccc(O)cc2)c(O)c(O)c1-c1ccc(O)cc1
InChIKey: NOJUKCRPSUMHQQ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13107
Assay: Inhibition of human USP4 using Ub-AMC as substrate after 60 mins by fluorometric analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 562.57, ALogP 6.14, HBA 8, HBD 4, PSA 133.52, QED 0.1
Compound (SMILES): Cc1nc2c(OC(F)F)cccc2n1-c1ccc(C(=O)NC2CC2)s1
InChIKey: VQQZSOVXMSWVFT-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 using phenacetin as substrate after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.39, ALogP 3.89, HBA 5, HBD 1, PSA 56.15, QED 0.75
Compound (SMILES): Cc1nc2cc(Cl)ccc2n1-c1ccc(C(=O)NC2CC2)s1
InChIKey: QOOWBQNDIMAUDB-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Enzymatic Assays: Type 2 DHODH activity was monitored with either the direct assay measuring the formation of orotate or via a chromogen reduction assay using DCIP. Although the extinction coefficient and absorption wavelength are preferable for the chromogen reduction assay, the inorganic electron acceptor DCIP can be utilized by DHODH as the final electron acceptor in lieu of CoQn when the endogenous substrate is at a low concentration. As such, the direct assay was used to measure the binding affinity of pfDHODH to CoQD and L-DHO. The enzymatic reaction was performed by varying the L-DHO concentration (1-400 μM) or CoQD concentration (1-200 μM) while keeping the other substrate constant and in excess. Inhibition of DHODH by small molecules was evaluated using the chromogen based assay with a final substrate concentration of 200 μM L-DHO, 18 μM CoQD, and 100 μM DCIP, unless otherwise noted.
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 331.83, ALogP 3.94, HBA 4, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): Cc1nc2c(C#N)cccc2n1-c1ccc(C(=O)NC2CC2)s1
InChIKey: XRXYHTFKWSMTFI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 using diclofenac as substrate after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.39, ALogP 3.16, HBA 5, HBD 1, PSA 70.71, QED 0.8
Compound (SMILES): CC(C)S(=O)(=O)NC[C@H]1CC[C@H](NC(=O)CN2CCc3cc(Cl)ccc32)CC1
InChIKey: CXQZLLASRGZUFU-RZDIXWSQSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 428, ALogP 2.71, HBA 4, HBD 2, PSA 78.51, QED 0.7
Compound (SMILES): CS(=O)(=O)N1CCC(Oc2ccc3c(c2)CCC2(CCN(C4CCC4)CC2)O3)CC1
InChIKey: BFKPZXXQVYWHKU-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 434.6, ALogP 3.2, HBA 5, HBD 0, PSA 59.08, QED 0.73
Compound (SMILES): O=S(=O)(C1CC1)N1CCC(Oc2ccc3c(c2)CCC2(CCN(C4CCC4)CC2)O3)CC1
InChIKey: MMTAJJBCVXEVAY-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 460.64, ALogP 3.73, HBA 5, HBD 0, PSA 59.08, QED 0.67
Compound (SMILES): CC(=O)N1CCC(Oc2ccc3c(c2)CCC2(CCN(C4CCC4)CC2)O3)CC1
InChIKey: RTNZBEUCZIJXRY-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 398.55, ALogP 3.79, HBA 4, HBD 0, PSA 42.01, QED 0.78
Compound (SMILES): CC(C)C(=O)N1CCC(Oc2ccc3c(c2)CCC2(CCN(C4CCC4)CC2)O3)CC1
InChIKey: ZVASRANJKNGBRB-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 426.6, ALogP 4.42, HBA 4, HBD 0, PSA 42.01, QED 0.71
Compound (SMILES): O=C(C1CC1)N1CCC(Oc2ccc3c(c2)CCC2(CCN(C4CCC4)CC2)O3)CC1
InChIKey: KOAYFGOVRZLWGD-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.59, ALogP 4.18, HBA 4, HBD 0, PSA 42.01, QED 0.73
Compound (SMILES): CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3c(Cl)c(OCCN4CCOCC4)ccc23)CN1C(=O)[C@@H](NC(=O)O[C@@H]1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)O
InChIKey: OTXAMWFYPMNDME-FQQWJMKMSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 910.53, ALogP 6.2, HBA 13, HBD 4, PSA 193.78, QED 0.13
Compound (SMILES): Oc1ccc2[nH]c(-c3ccccc3)nc2c1CN1CCCCC1
InChIKey: FVHKIGHCUWTXCC-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at human NR1-NR2B receptor expressed in HEK293T cells assessed as inhibition of glycine-induced response by whole cell voltage clamp electrophysiology assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 307.4, ALogP 3.92, HBA 3, HBD 2, PSA 52.15, QED 0.77
Compound (SMILES): COc1cc(C(=O)N(CCC2CCCN2C)C/C(C)=C/c2ccccc2F)cc(OC)c1OC
InChIKey: JVRRRKAXHMGUHZ-XDJHFCHBSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Agonist activity at human CXCR7 expressed in HEK293 cells assessed as reduction of receptor surface expression after 1 hr by ELISA based internalization assay
Measurement: EC50 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 470.59, ALogP 4.88, HBA 5, HBD 0, PSA 51.24, QED 0.5
Compound (SMILES): COc1ccc(C(=O)N(CCC2CCCN2C)C/C(C)=C/c2ccccc2F)cc1OC
InChIKey: SWNZCTGAAFTWJW-KNTRCKAVSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Agonist activity at human CXCR7 expressed in HEK293T cells co-expressing beta-arrestin2-YFP assessed as beta-arrestin2 recruitment after 1 hr by BRET assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 440.56, ALogP 4.87, HBA 4, HBD 0, PSA 42.01, QED 0.56
Compound (SMILES): c1ccc2c(-c3ccc(Cn4ccnc4)cn3)cccc2c1
InChIKey: VPZKFGQLDBPGEV-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 285.35, ALogP 4.15, HBA 3, HBD 0, PSA 30.71, QED 0.57
Compound (SMILES): c1cn(Cc2ccc(-c3ccsc3)nc2)cn1
InChIKey: CRBPQFZDACMHCD-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 241.32, ALogP 3.05, HBA 4, HBD 0, PSA 30.71, QED 0.71
Compound (SMILES): Cc1cc2c(-c3ccc[nH]c3=O)c(C(=O)NS(=O)(=O)C3CC3)n(Cc3cc(F)ccc3F)c2cc1F
InChIKey: GXKRHWPFLHJAKI-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 co-incubated with substrate
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 515.51, ALogP 3.99, HBA 5, HBD 2, PSA 101.03, QED 0.41
Compound (SMILES): COc1ccc(CCNC(=O)c2cc(=O)c3c(OCc4ccccc4)cccc3o2)cc1OC
InChIKey: NRWKOPKPCJMFGI-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of sulfasalazine-stimulated ABCB1 ATPase activity (unknown origin) expressed in baculovirus infected Sf9 insect cells using ATP as substrate measured after 1 hr by colorimetric assay
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 459.5, ALogP 4.36, HBA 6, HBD 1, PSA 87, QED 0.4
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)c3cc(=O)c4c(OCc5ccc(Br)cc5)cccc4o3)c2c1
InChIKey: YOURSKBAKQLDQW-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in HEK293 cells assessed as reduction in mitoxantrone efflux after 30 mins by FACS method
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 547.41, ALogP 5.6, HBA 5, HBD 2, PSA 93.56, QED 0.26
Compound (SMILES): Nc1c(-c2ccc(F)cc2)c(-c2ccncc2)nn1-c1c(Cl)cc(Cl)cc1Cl
InChIKey: MOHYPRXHKRXDSE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Kinase Assay: FlashPlates from Perkin Elmer (Boston, Mass., USA) with a 50 μl reaction volume are used. The reaction cocktail was pipetted in 4 steps in the following order: 15 μl of ATP solution (in H2O), 20 μl of assay buffer (see below), 5 μl of test sample in 10% DMSO, 10 μl of enzyme/substrate mixture (in H2O). The assay for all enzymes contained 60 mM HEPES-NaOH, pH 7.5, 3 mM MgCl2, 3 mM MnCl2, 3 μM Na-orthovanadate, 1.2 mM DTT, 50 μg/ml PEG20000, 1 μM [γ-33P]-ATP (approx. 8×10^5 cpm per well), protein kinase (variable amounts; see Table 1), and substrate (variable amounts). Certain assays also contained 1 mM CaCl2, 4 mM EDTA, 5 μg/ml Phosphatidylserine and 1 μg/ml 1.2-Dioleyl-glycerol. The MYLK2, CAMK1D, CAMK2A, CAMK2B, CAMK2D, CAMK4, CAMKK2, DAPK2 and EEF2K assays additionally contained 1 μg/ml Calmodulin and 0.5 mM CaCl2. The PRKG1 and PRKG2 assays additionally contained 1 μM cGMP. Recombinant Protein Kinases: All protein kinases were expressed in Sf9 insect cells or in E. coli as recombinant GST-fusion proteins or His-tagged proteins. All kinases were produced from human cDNAs, except JAK2, for which the mouse cDNA was used. Kinases were purified by affinity chromatography using either GSH-agarose (Sigma) or Ni-NTH-agarose (Qiagen). The purity of the protein kinases was examined by SDS-PAGE/coomassie staining. The identity of the protein kinases was checked by mass spectroscopy. Assays were made under license from Chemicon International Inc. for JAK2. The reaction cocktails were incubated at 30° C. for 80 minutes. The reaction was stopped with 50 μl of 2% (v/v) H3PO4, plates were aspirated and washed two times with 200 μl 0.9% (w/v) NaCl. All assays were performed with a BeckmanCoulter Biomek 2000/SL robotic system. Incorporation of 33Pi (counting of "cpm") was determined with a microplate scintillation counter (Microbeta, Wallac).
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 433.7, ALogP 6.28, HBA 4, HBD 1, PSA 56.73, QED 0.41
Compound (SMILES): O=C(/C=C/c1ccc(-c2ccccc2)cc1)OCC1CO1
InChIKey: UBOYPBCRADXXHA-DHZHZOJOSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of rat brain cytosolic MAGL assessed as [3H]-2-arachidonoyl glycerol hydrolysis after 10 mins by liquid scintillation spectroscopy
Measurement: IC50 = 3801.89 nM (pChEMBL 5.420000076293945)
Descriptors: MW 280.32, ALogP 3.31, HBA 3, HBD 0, PSA 38.83, QED 0.48
Compound (SMILES): O=C(CCc1ccc(-c2ccccc2)cc1)OCC1CO1
InChIKey: WOMUSAXWFPILBI-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of rat brain cytosolic MAGL assessed as [3H]-2-arachidonoyl glycerol hydrolysis after 10 mins by liquid scintillation spectroscopy
Measurement: IC50 = 870.96 nM (pChEMBL 6.059999942779541)
Descriptors: MW 282.34, ALogP 3.23, HBA 3, HBD 0, PSA 38.83, QED 0.6
Compound (SMILES): O=C(CCCc1ccc(-c2ccccc2)cc1)OCC1CO1
InChIKey: VYMCTNRLTPNOHK-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant his-tagged MAGL expressed in Escherichia coli assessed as hydrolysis of 4-nitrophenyl acetate after 20 mins by microplate reader
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 296.37, ALogP 3.62, HBA 3, HBD 0, PSA 38.83, QED 0.58
Compound (SMILES): O=C(CCCCc1ccc(-c2ccccc2)cc1)OCC1CO1
InChIKey: XTQASXYZQDOBOJ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain membrane FAAH assessed as [3H]-anandamide hydrolysis after 10 mins by liquid scintillation spectroscopy
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 310.39, ALogP 4.01, HBA 3, HBD 0, PSA 38.83, QED 0.42
Compound (SMILES): O=C(CCCCCc1ccc(-c2ccccc2)cc1)OCC1CO1
InChIKey: ZFBCBALKAKGXMN-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain membrane FAAH assessed as [3H]-anandamide hydrolysis after 10 mins by liquid scintillation spectroscopy
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 324.42, ALogP 4.4, HBA 3, HBD 0, PSA 38.83, QED 0.39
Compound (SMILES): O=C(CCCCCCc1ccc(-c2ccccc2)cc1)OCC1CO1
InChIKey: YSTXMJDWJDLVHP-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of rat brain cytosolic MAGL assessed as [3H]-2-arachidonoyl glycerol hydrolysis after 10 mins by liquid scintillation spectroscopy
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 338.45, ALogP 4.79, HBA 3, HBD 0, PSA 38.83, QED 0.36
Compound (SMILES): O=C(Cc1ccc(-c2ccccc2)cc1)OCC1CCCCO1
InChIKey: PSSVYUFBGFKVFA-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of rat brain cytosolic MAGL assessed as [3H]-2-arachidonoyl glycerol hydrolysis after 10 mins by liquid scintillation spectroscopy
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 310.39, ALogP 4.01, HBA 3, HBD 0, PSA 35.53, QED 0.78
Compound (SMILES): O=C(CCc1ccc(-c2ccccc2)cc1)OCC1CCCCO1
InChIKey: WNYUUWQXEKRSCF-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain membrane FAAH assessed as [3H]-anandamide hydrolysis after 10 mins by liquid scintillation spectroscopy
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 324.42, ALogP 4.4, HBA 3, HBD 0, PSA 35.53, QED 0.74
Compound (SMILES): O=C(CCCCc1ccc(-c2ccccc2)cc1)OCC1CCCCO1
InChIKey: PISSMKOPZHXRDK-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant his-tagged MAGL expressed in Escherichia coli assessed as hydrolysis of 4-nitrophenyl acetate after 20 mins by microplate reader
Measurement: IC50 = 12022.64 nM (pChEMBL 4.920000076293945)
Descriptors: MW 352.47, ALogP 5.18, HBA 3, HBD 0, PSA 35.53, QED 0.49
Compound (SMILES): O=C(CCCCCc1ccc(-c2ccccc2)cc1)OCC1CCCCO1
InChIKey: UTZKLMVZTMLDLN-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of rat brain cytosolic MAGL assessed as [3H]-2-arachidonoyl glycerol hydrolysis after 10 mins by liquid scintillation spectroscopy
Measurement: IC50 = 11481.54 nM (pChEMBL 4.940000057220459)
Descriptors: MW 366.5, ALogP 5.57, HBA 3, HBD 0, PSA 35.53, QED 0.43
Compound (SMILES): O=C(CCCCCCc1ccc(-c2ccccc2)cc1)OCC1CCCCO1
InChIKey: AOCGELVRLFXADV-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of rat brain cytosolic MAGL assessed as [3H]-2-arachidonoyl glycerol hydrolysis after 10 mins by liquid scintillation spectroscopy
Measurement: IC50 = 3890.45 nM (pChEMBL 5.409999847412109)
Descriptors: MW 380.53, ALogP 5.96, HBA 3, HBD 0, PSA 35.53, QED 0.38
Compound (SMILES): O=C(C/C=C/c1ccc(-c2ccccc2)cc1)OCC1CCCCO1
InChIKey: CBSORJVNCVUBFL-VOTSOKGWSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of rat brain cytosolic MAGL assessed as [3H]-2-arachidonoyl glycerol hydrolysis after 10 mins by liquid scintillation spectroscopy
Measurement: IC50 = 21877.62 nM (pChEMBL 4.659999847412109)
Descriptors: MW 336.43, ALogP 4.87, HBA 3, HBD 0, PSA 35.53, QED 0.71
Compound (SMILES): O=C(/C=C/Cc1ccc(-c2ccccc2)cc1)OCC1CCCCO1
InChIKey: MPENBQWUCYQYMM-IZZDOVSWSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of rat brain cytosolic MAGL assessed as [3H]-2-arachidonoyl glycerol hydrolysis after 10 mins by liquid scintillation spectroscopy
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 336.43, ALogP 4.56, HBA 3, HBD 0, PSA 35.53, QED 0.57
Compound (SMILES): O=C(Cc1ccc(Cc2ccccc2)cc1)OCC1CO1
InChIKey: AADKPDGTJHDJAJ-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant his-tagged MAGL expressed in Escherichia coli assessed as hydrolysis of 4-nitrophenyl acetate after 20 mins by microplate reader
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 282.34, ALogP 2.76, HBA 3, HBD 0, PSA 38.83, QED 0.6
Compound (SMILES): O=C(CCc1ccc(Cc2ccccc2)cc1)OCC1CO1
InChIKey: ASZRLADWUPGGIS-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of rat brain cytosolic MAGL assessed as [3H]-2-arachidonoyl glycerol hydrolysis after 10 mins by liquid scintillation spectroscopy
Measurement: IC50 = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 296.37, ALogP 3.15, HBA 3, HBD 0, PSA 38.83, QED 0.58
Compound (SMILES): O=C(CCCc1ccc(Cc2ccccc2)cc1)OCC1CO1
InChIKey: NUXPZPAJHNMQHK-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain membrane FAAH assessed as [3H]-anandamide hydrolysis after 10 mins by liquid scintillation spectroscopy
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 310.39, ALogP 3.54, HBA 3, HBD 0, PSA 38.83, QED 0.55
Compound (SMILES): COc1ccc([C@H]2Oc3cc(O)c(C/C=C(\C)CCC=C(C)C)c(O)c3C(=O)[C@@H]2O)cc1O
InChIKey: HXSRAKGAZOSYEH-WFQOKMFZSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Mixed type inhibition of equine BChE using butyrylthiocholine iodide as substrate by Lineweaver-Burk double-reciprocal-plot and dixon plot analysis
Measurement: Ki = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 454.52, ALogP 4.72, HBA 7, HBD 4, PSA 116.45, QED 0.45
Compound (SMILES): COc1c(O)cc(C2Oc3cc(O)c(C/C=C(\C)CCC=C(C)C)c(O)c3C(=O)[C@@H]2O)cc1O
InChIKey: IZMSMYAPBBZFQP-IMTZNOAFSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Mixed type inhibition of equine BChE using butyrylthiocholine iodide as substrate by Lineweaver-Burk double-reciprocal-plot and dixon plot analysis
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 470.52, ALogP 4.43, HBA 8, HBD 5, PSA 136.68, QED 0.37
Compound (SMILES): COc1ccc([C@@H]2CC(=O)c3c(cc(O)c(C/C=C(\C)CCC=C(C)C)c3O)O2)cc1O
InChIKey: FVUVHWPNLPHERN-SICWBLJQSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Mixed type inhibition of equine BChE using butyrylthiocholine iodide as substrate by Lineweaver-Burk double-reciprocal-plot and dixon plot analysis
Measurement: Ki = 23500 nM (pChEMBL 4.630000114440918)
Descriptors: MW 438.52, ALogP 5.75, HBA 6, HBD 3, PSA 96.22, QED 0.48
Compound (SMILES): COc1c(O)cc(C2CC(=O)c3c(cc(O)c(C/C=C(\C)CCC=C(C)C)c3O)O2)cc1O
InChIKey: GMGRYHOHJJROMP-OVCLIPMQSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Mixed type inhibition of equine BChE using butyrylthiocholine iodide as substrate by Lineweaver-Burk double-reciprocal-plot and dixon plot analysis
Measurement: Ki = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 454.52, ALogP 5.46, HBA 7, HBD 4, PSA 116.45, QED 0.41
Compound (SMILES): COc1nc(Br)cnc1NS(=O)(=O)c1ccc(Cl)s1
InChIKey: TZYSLHTWOJFPSJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at recombinant human CCR4 expressed in CHO-K1 cells assessed as inhibition of CCL22 induced Ca2+ mobilization after 2 hrs by FMAT based fluorescence assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 384.66, ALogP 2.76, HBA 6, HBD 1, PSA 81.18, QED 0.88