lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Oc1ccc(-c2ccnc(-c3cc4ccc(O)cc4[nH]3)c2)cc1
InChIKey: AXHMASICYOQTRA-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-fused DYRK1A expressed in Escherichia coli using myelin protein and [33P-gamma]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 302.33, ALogP 4.31, HBA 3, HBD 3, PSA 69.14, QED 0.52
Compound (SMILES): COc1ccc(CN(CCN2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)c2ccccn2)cc1
InChIKey: LAKQJOXTAMPPOO-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antagonist activity at H1R in guinea pig ileum assessed as inhibition of histamine-induced muscle contraction after 15 mins
Measurement: Kd = 10.72 nM (pChEMBL 7.96999979019165)
Descriptors: MW 469.59, ALogP 4.04, HBA 5, HBD 1, PSA 64.7, QED 0.42
Compound (SMILES): COc1ccc(CN(CCN2CCN(C(=O)c3cc4cc(Cl)ccc4[nH]3)CC2)c2ccccn2)cc1
InChIKey: BWBDWEIXBARWJD-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antagonist activity at H1R in guinea pig ileum assessed as inhibition of histamine-induced muscle contraction after 15 mins
Measurement: Kd = 20.42 nM (pChEMBL 7.690000057220459)
Descriptors: MW 504.03, ALogP 4.69, HBA 5, HBD 1, PSA 64.7, QED 0.38
Compound (SMILES): COc1ccc(CN(CCN2CCN(C(=O)c3nc4ccccc4[nH]3)CC2)c2ccccn2)cc1
InChIKey: GREREVYRUNFCTM-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antagonist activity at H1R in guinea pig ileum assessed as inhibition of histamine-induced muscle contraction after 15 mins
Measurement: Kd = 7.244 nM (pChEMBL 8.140000343322754)
Descriptors: MW 470.58, ALogP 3.43, HBA 6, HBD 1, PSA 77.59, QED 0.43
Compound (SMILES): COc1ccc(CN(CCN(C)CCN2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)c2ccccn2)cc1
InChIKey: XUSZWVLIKIUVKA-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antagonist activity at H1R in guinea pig ileum assessed as inhibition of histamine-induced muscle contraction after 15 mins
Measurement: Kd = 4.898 nM (pChEMBL 8.3100004196167)
Descriptors: MW 526.69, ALogP 3.97, HBA 6, HBD 1, PSA 67.94, QED 0.32
Compound (SMILES): COc1ccc(CN(CCN(C)CCN2CCN(C(=O)c3cc4cc(Cl)ccc4[nH]3)CC2)c2ccccn2)cc1
InChIKey: GZUNLKUPHLSRKX-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antagonist activity at H1R in guinea pig ileum assessed as inhibition of histamine-induced muscle contraction after 15 mins
Measurement: Kd = 7.586 nM (pChEMBL 8.119999885559082)
Descriptors: MW 561.13, ALogP 4.62, HBA 6, HBD 1, PSA 67.94, QED 0.29
Compound (SMILES): O=C(c1cc2ccccc2[nH]1)N1CCN(CCOC(c2ccccc2)c2ccccc2)CC1
InChIKey: IDNLJMLLYBSJEB-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human H4R expressed in Sf9 cells co-expressing RGS19, Galphai2 and Gbeta1gamma2 after 60 mins by liquid scintillation counting
Measurement: Ki = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 439.56, ALogP 4.73, HBA 3, HBD 1, PSA 48.57, QED 0.45
Compound (SMILES): COc1ccc(CN(CCN[C@H]2CCN(C(=O)c3cc4ccccc4[nH]3)C2)c2ccccn2)cc1
InChIKey: KZGYBDPASGTNOZ-QHCPKHFHSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antagonist activity at H1R in guinea pig ileum assessed as inhibition of histamine-induced muscle contraction after 15 mins
Measurement: Kd = 8.511 nM (pChEMBL 8.069999694824219)
Descriptors: MW 469.59, ALogP 4.08, HBA 5, HBD 2, PSA 73.49, QED 0.39
Compound (SMILES): COc1ccc(CN(CCN(C)CC(C)Nc2ccc3[nH]c(C(=O)N4CCN(C)CC4)cc3c2)c2ccccn2)cc1
InChIKey: YMLNOWNONRZEDQ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antagonist activity at H1R in guinea pig ileum assessed as inhibition of histamine-induced muscle contraction after 15 mins
Measurement: Kd = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 569.75, ALogP 4.4, HBA 7, HBD 2, PSA 79.97, QED 0.26
Compound (SMILES): O=C(c1cc2ccccc2[nH]1)N1CCN(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)CC1
InChIKey: LLBZLFNYOYVBFX-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antagonist activity at H1R in guinea pig ileum assessed as inhibition of histamine-induced muscle contraction after 15 mins
Measurement: Kd = 3.802 nM (pChEMBL 8.420000076293945)
Descriptors: MW 579.72, ALogP 5.04, HBA 6, HBD 2, PSA 72.43, QED 0.27
Compound (SMILES): CCN(CC)C(=O)C1CCCN(C2CCN(C(=O)c3c4ccccc4cc4ccccc34)CC2)C1
InChIKey: TXUIRLUAKARNPD-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human ACC1
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 471.65, ALogP 5.18, HBA 3, HBD 0, PSA 43.86, QED 0.48
Compound (SMILES): CCN(CC)C(=O)c1cccc(N2CCN(C(=O)c3c4ccccc4cc4ccccc34)CC2)c1
InChIKey: KWLZPERNJAGQKZ-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human ACC1
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 465.6, ALogP 5.44, HBA 3, HBD 0, PSA 43.86, QED 0.37
Compound (SMILES): CCN1Cc2ccc(N3CCN(C(=O)c4c5ccccc5cc5ccccc45)CC3)cc2C1=O
InChIKey: ABSYLAQLNZQXAB-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human ACC1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.55, ALogP 4.93, HBA 3, HBD 0, PSA 43.86, QED 0.42
Compound (SMILES): CCN1CCC2(CCCN(C3CCN(C(=O)c4c5ccccc5cc5ccccc45)CC3)C2)C1=O
InChIKey: OCMDYJWGAQELTA-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human ACC1
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 469.63, ALogP 4.93, HBA 3, HBD 0, PSA 43.86, QED 0.51
Compound (SMILES): CCN1CCCC2(CCCN(C3CCN(C(=O)c4c5ccccc5cc5ccccc45)CC3)C2)C1=O
InChIKey: SUJPLSLDZHKORQ-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human ACC1
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 483.66, ALogP 5.32, HBA 3, HBD 0, PSA 43.86, QED 0.47
Compound (SMILES): CC1CC2(CCCN(C3CCN(C(=O)c4c5ccccc5cc5ccccc45)CC3)C2)C(=O)O1
InChIKey: DPNPWGOZTQVNEE-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human ACC1
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 456.59, ALogP 5.02, HBA 4, HBD 0, PSA 49.85, QED 0.4
Compound (SMILES): CC1(C)CC2(CCCN(C3CCN(C(=O)c4c5ccccc5cc5ccccc45)CC3)C2)C(=O)O1
InChIKey: WVVPDZUTUIUEIL-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human ACC1
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 470.61, ALogP 5.41, HBA 4, HBD 0, PSA 49.85, QED 0.37
Compound (SMILES): CC1(C)CC2(CCCN(C3CCN(C(=O)c4csc5ccccc45)CC3)C2)C(=O)O1
InChIKey: DZKYSNWZKZCHOU-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human ACC1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 426.58, ALogP 4.31, HBA 5, HBD 0, PSA 49.85, QED 0.67
Compound (SMILES): Cc1sc2ccccc2c1C(=O)N1CCC(N2CCCC3(C2)CC(C)(C)OC3=O)CC1
InChIKey: DKKUDYHDGKYYJW-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human ACC1
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 440.61, ALogP 4.62, HBA 5, HBD 0, PSA 49.85, QED 0.64
Compound (SMILES): CC1(C)CC2(CCCN(C3CCN(C(=O)c4c(N)sc5ccccc45)CC3)C2)C(=O)O1
InChIKey: UMEWLRYFBAISSB-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human ACC1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.6, ALogP 3.9, HBA 6, HBD 1, PSA 75.87, QED 0.72
Compound (SMILES): CC(=O)Nc1sc2ccccc2c1C(=O)N1CCC(N2CCCC3(C2)CC(C)(C)OC3=O)CC1
InChIKey: KGLWLAUTFWCKHY-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human ACC1
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 483.63, ALogP 4.27, HBA 6, HBD 1, PSA 78.95, QED 0.66
Compound (SMILES): CC1(C)CC2(CCCN(C3CCN(C(=O)c4c(NC(N)=O)sc5ccccc45)CC3)C2)C(=O)O1
InChIKey: SJPYDPLSWLTOHX-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human ACC1
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 484.62, ALogP 3.8, HBA 6, HBD 2, PSA 104.97, QED 0.64
Compound (SMILES): CNC(=O)Nc1sc2ccccc2c1C(=O)N1CCC(N2CCCC3(C2)CC(C)(C)OC3=O)CC1
InChIKey: KNNSIUWFWJYVRB-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human ACC1
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 498.65, ALogP 4.06, HBA 6, HBD 2, PSA 90.98, QED 0.62
Compound (SMILES): CCNC(=O)Nc1sc2ccccc2c1C(=O)N1CCC(N2CCCC3(C2)CC(C)(C)OC3=O)CC1
InChIKey: DSUNZEZCXUMUEH-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human ACC1
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 512.68, ALogP 4.46, HBA 6, HBD 2, PSA 90.98, QED 0.59
Compound (SMILES): CC1(C)CC2(CCCN(C3CCN(C(=O)c4c(NC(=O)NC5CCCCC5)sc5ccccc45)CC3)C2)C(=O)O1
InChIKey: KFNHIONVGXVTNZ-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human ACC1
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 566.77, ALogP 5.77, HBA 6, HBD 2, PSA 90.98, QED 0.46
Compound (SMILES): CCCS(=O)(=O)Nc1sc2ccccc2c1C(=O)N1CCC(N2CCCC3(C2)CC(C)(C)OC3=O)CC1
InChIKey: GPXOWKRFTZBHMI-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human ACC1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 547.74, ALogP 4.47, HBA 7, HBD 1, PSA 96.02, QED 0.54
Compound (SMILES): CCN(CC)C(=O)Nc1sc2ccccc2c1C(=O)N1CCC(N2CCCC3(C2)CC(C)(C)OC3=O)CC1
InChIKey: AEQMXNHFCMAJOR-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human ACC1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 540.73, ALogP 5.19, HBA 6, HBD 1, PSA 82.19, QED 0.53
Compound (SMILES): CCNC(=O)Nc1sc2ccccc2c1C(=O)N1CCC(N2CCC[C@@]3(C2)CC(C)(C)OC3=O)CC1
InChIKey: DSUNZEZCXUMUEH-MHZLTWQESA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human ACC1
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 512.68, ALogP 4.46, HBA 6, HBD 2, PSA 90.98, QED 0.59
Compound (SMILES): CCNC(=O)Nc1sc2ccccc2c1C(=O)N1CCC(N2CCC[C@]3(C2)CC(C)(C)OC3=O)CC1
InChIKey: DSUNZEZCXUMUEH-HHHXNRCGSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human ACC1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 512.68, ALogP 4.46, HBA 6, HBD 2, PSA 90.98, QED 0.59
Compound (SMILES): CC(C)(CO)[C@H]1Nc2ccc([N+](=O)[O-])cc2[C@H]2OCCC[C@H]21
InChIKey: DGJSPTQAOYAGFJ-UGFHNGPFSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Competitive binding affinity to rat androgen receptor
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 306.36, ALogP 2.88, HBA 5, HBD 2, PSA 84.63, QED 0.66
Compound (SMILES): CC(C)(CO)[C@H]1Nc2ccc([N+](=O)[O-])cc2[C@H]2OCC[C@H]21
InChIKey: SKWRHKCINGWWOX-SWHYSGLUSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Competitive binding affinity to rat androgen receptor
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 292.33, ALogP 2.49, HBA 5, HBD 2, PSA 84.63, QED 0.66
Compound (SMILES): CC(C)(CO)[C@H]1Nc2ccc([N+](=O)[O-])cc2[C@H]2NCC[C@H]21
InChIKey: ZXCBUKTZCUHDAO-SWHYSGLUSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Competitive binding affinity to rat androgen receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 291.35, ALogP 2.06, HBA 5, HBD 3, PSA 87.43, QED 0.59
Compound (SMILES): CCO[C@H]1C[C@@H](C(C)(C)CO)Nc2ccc([N+](=O)[O-])cc21
InChIKey: XMRMIAPAXFNFBM-KBPBESRZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Competitive binding affinity to rat androgen receptor
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 294.35, ALogP 2.88, HBA 5, HBD 2, PSA 84.63, QED 0.64
Compound (SMILES): CCCN[C@H]1C[C@@H](C(C)(C)CO)Nc2ccc([N+](=O)[O-])cc21
InChIKey: OSMKOXYALPBEOJ-GJZGRUSLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Competitive binding affinity to rat androgen receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 307.39, ALogP 2.84, HBA 5, HBD 3, PSA 87.43, QED 0.56
Compound (SMILES): CCCN(CCC)[C@H]1C[C@@H](C(C)(C)CO)Nc2ccc([N+](=O)[O-])cc21
InChIKey: ZIVJORSNNCRQFK-ROUUACIJSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Competitive binding affinity to rat androgen receptor
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 349.48, ALogP 3.96, HBA 5, HBD 2, PSA 78.64, QED 0.55
Compound (SMILES): CN(C)[C@H]1C[C@@H](C(C)(C)CO)Nc2ccc([N+](=O)[O-])cc21
InChIKey: YNYAUBNZRZVNLX-KBPBESRZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Competitive binding affinity to rat androgen receptor
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 293.37, ALogP 2.4, HBA 5, HBD 2, PSA 78.64, QED 0.66
Compound (SMILES): CC(C)(CO)[C@@H]1C[C@H](NC=O)c2cc([N+](=O)[O-])ccc2N1
InChIKey: BZVUAIICBCMZQI-STQMWFEESA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Competitive binding affinity to rat androgen receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 293.32, ALogP 1.58, HBA 5, HBD 3, PSA 104.5, QED 0.43
Compound (SMILES): CC(C)(CO)[C@@H]1C[C@H](N)c2cc([N+](=O)[O-])ccc2N1.Cl
InChIKey: CHYZGFSOSQCXGL-JGAZGGJJSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Competitive binding affinity to rat androgen receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 265.31, ALogP 1.8, HBA 5, HBD 3, PSA 101.42, QED 0.57
Compound (SMILES): CC(C)C(=O)N[C@H]1C[C@@H](C(C)(C)CO)Nc2ccc([N+](=O)[O-])cc21
InChIKey: FAEMTXHDEIJNLS-GJZGRUSLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Competitive binding affinity to rat androgen receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 335.4, ALogP 2.61, HBA 5, HBD 3, PSA 104.5, QED 0.57
Compound (SMILES): CC(C)NC(=O)N[C@H]1C[C@@H](C(C)(C)CO)Nc2ccc([N+](=O)[O-])cc21
InChIKey: YWOPUJOSRGQHHG-GJZGRUSLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Competitive binding affinity to rat androgen receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 350.42, ALogP 2.55, HBA 5, HBD 4, PSA 116.53, QED 0.48
Compound (SMILES): CC(C)NC(=S)N[C@H]1C[C@@H](C(C)(C)CO)Nc2ccc([N+](=O)[O-])cc21
InChIKey: WQCYUBYHVJUJKZ-GJZGRUSLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Competitive binding affinity to rat androgen receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 366.49, ALogP 2.71, HBA 5, HBD 4, PSA 99.46, QED 0.36
Compound (SMILES): CC(C)(CO)[C@@H]1C[C@H](NCc2ccccc2)c2cc([N+](=O)[O-])ccc2N1
InChIKey: SPVCQOCFNHNQMG-OALUTQOASA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Competitive binding affinity to rat androgen receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 355.44, ALogP 3.63, HBA 5, HBD 3, PSA 87.43, QED 0.54
Compound (SMILES): CCS[C@H]1C[C@@H](C(C)(C)CO)Nc2ccc([N+](=O)[O-])cc21
InChIKey: XCFFOWBCOFEAKL-KBPBESRZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Competitive binding affinity to rat androgen receptor
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 310.42, ALogP 3.59, HBA 5, HBD 2, PSA 75.4, QED 0.64
Compound (SMILES): CC(C)(CO)[C@@H]1C[C@H](Sc2ccccc2)c2cc([N+](=O)[O-])ccc2N1
InChIKey: RMHWLUAJWVIAPO-ROUUACIJSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Competitive binding affinity to rat androgen receptor
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 358.46, ALogP 4.63, HBA 5, HBD 2, PSA 75.4, QED 0.6
Compound (SMILES): CCS(=O)(=O)[C@H]1C[C@@H](C(C)(C)CO)Nc2ccc([N+](=O)[O-])cc21
InChIKey: BUPDLZIYZYSTEG-KBPBESRZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Competitive binding affinity to rat androgen receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 342.42, ALogP 2.27, HBA 6, HBD 2, PSA 109.54, QED 0.63
Compound (SMILES): CC[C@@H](C)[C@@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C#N)CCCCN
InChIKey: SBJDKDLYIPZAQK-XGXHKWSGSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 387.53, ALogP 1.22, HBA 5, HBD 4, PSA 134.03, QED 0.4
Compound (SMILES): Cc1c(COc2ccc(-c3ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc3)cc2)oc2ccccc12
InChIKey: PPCHUKYNNDWTFT-AREMUKBSSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of aggrecanase-1
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 493.58, ALogP 5.37, HBA 5, HBD 2, PSA 105.84, QED 0.32
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2cccc(CO)c2)cc1)C(=O)O
InChIKey: RZQXBPAFWSXADQ-QGZVFWFLSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of aggrecanase-1
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 363.44, ALogP 2.23, HBA 4, HBD 3, PSA 103.7, QED 0.7
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2cccc(C(N)=O)c2)cc1)C(=O)O
InChIKey: CORPQPYWXVDQCJ-MRXNPFEDSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of aggrecanase-1
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 376.43, ALogP 1.84, HBA 4, HBD 3, PSA 126.56, QED 0.68
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc2)c1
InChIKey: NSVJGLXRUVWJIZ-GOSISDBHSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of aggrecanase-1
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 390.46, ALogP 2.7, HBA 4, HBD 3, PSA 112.57, QED 0.67
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2cccc(CN)c2)cc1)C(=O)O
InChIKey: BKXFMZRHOVWRTG-QGZVFWFLSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of aggrecanase-1
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 362.45, ALogP 2.2, HBA 4, HBD 3, PSA 109.49, QED 0.7
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2cccc(C#N)c2)cc1)C(=O)O
InChIKey: VSPDBMPXQBCTGT-QGZVFWFLSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of aggrecanase-1
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 358.42, ALogP 2.61, HBA 4, HBD 2, PSA 107.26, QED 0.83
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(CO)cc2)cc1)C(=O)O
InChIKey: WOIAZYSLWSXKKC-QGZVFWFLSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of aggrecanase-1
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 363.44, ALogP 2.23, HBA 4, HBD 3, PSA 103.7, QED 0.7
Compound (SMILES): CC(=O)Nc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc2)cc1
InChIKey: LUETUANTKLNKKS-GOSISDBHSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of aggrecanase-1
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 390.46, ALogP 2.7, HBA 4, HBD 3, PSA 112.57, QED 0.67
Compound (SMILES): CNC(=O)Oc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc2)cc1
InChIKey: LQOZPIHWBLVEIW-QGZVFWFLSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of aggrecanase-1
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 406.46, ALogP 2.46, HBA 5, HBD 3, PSA 121.8, QED 0.65
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(OC(N)=O)cc2)cc1)C(=O)O
InChIKey: PMTZTYUJUOZWPP-MRXNPFEDSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of aggrecanase-1
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 392.43, ALogP 2.2, HBA 5, HBD 3, PSA 135.79, QED 0.66
Compound (SMILES): CC(=O)NCc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc2)cc1
InChIKey: WFKAOUORBBLUOE-LJQANCHMSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of aggrecanase-1
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 404.49, ALogP 2.38, HBA 4, HBD 3, PSA 112.57, QED 0.63
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(CNC(=O)c3ccccc3)cc2)cc1)C(=O)O
InChIKey: OIZQMKQKIJNNJF-HSZRJFAPSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of aggrecanase-1
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 466.56, ALogP 3.67, HBA 4, HBD 3, PSA 112.57, QED 0.45
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(Oc3ccccc3)cc2)cc1)C(=O)O
InChIKey: HNMOCFOLCFVDNN-JOCHJYFZSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of aggrecanase-1
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 425.51, ALogP 4.53, HBA 4, HBD 2, PSA 92.7, QED 0.55
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(OCc3ccccc3)cc2)cc1)C(=O)O
InChIKey: BQWMHBWBEWWNOR-HSZRJFAPSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of aggrecanase-1
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 439.53, ALogP 4.32, HBA 4, HBD 2, PSA 92.7, QED 0.52
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(OC(=O)Nc3ccccc3)cc2)cc1)C(=O)O
InChIKey: PUUOXNVTGQRRJI-JOCHJYFZSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of aggrecanase-1
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 468.53, ALogP 4.35, HBA 5, HBD 3, PSA 121.8, QED 0.45
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(OC(=O)NCc3ccccc3)cc2)cc1)C(=O)O
InChIKey: HKAJAJXIVKSJEH-HSZRJFAPSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of aggrecanase-1
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 482.56, ALogP 4.03, HBA 5, HBD 3, PSA 121.8, QED 0.42
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(OS(=O)(=O)c3ccccc3)cc2)cc1)C(=O)O
InChIKey: YPTUJSPORBFDEI-JOCHJYFZSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of aggrecanase-1
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 489.57, ALogP 3.51, HBA 6, HBD 2, PSA 126.84, QED 0.44
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(OCC3CCCCC3)cc2)cc1)C(=O)O
InChIKey: HYHSCIRXKWYYGI-HSZRJFAPSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of aggrecanase-1
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 445.58, ALogP 4.7, HBA 4, HBD 2, PSA 92.7, QED 0.58
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(OCc3cccc4ccccc34)cc2)cc1)C(=O)O
InChIKey: RWAXNHQEXFCSDK-HHHXNRCGSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of aggrecanase-1
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 489.59, ALogP 5.47, HBA 4, HBD 2, PSA 92.7, QED 0.33
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(OCc3ccc4ccccc4c3)cc2)cc1)C(=O)O
InChIKey: RIJMYCAFDDBRHW-HHHXNRCGSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of aggrecanase-1
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 489.59, ALogP 5.47, HBA 4, HBD 2, PSA 92.7, QED 0.33
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(OCc3ccnc4ccccc34)cc2)cc1)C(=O)O
InChIKey: SRNVCZIFDUXAJE-AREMUKBSSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of aggrecanase-1
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 490.58, ALogP 4.87, HBA 5, HBD 2, PSA 105.59, QED 0.35
Compound (SMILES): Cc1cc(COc2ccc(-c3ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc3)cc2)c2ccccc2n1
InChIKey: OYJHJMVVIQMCQV-HHHXNRCGSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of aggrecanase-1
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 504.61, ALogP 5.18, HBA 5, HBD 2, PSA 105.59, QED 0.33
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(OCc3ccc4ccccc4n3)cc2)cc1)C(=O)O
InChIKey: SKHBGIBCKLWSNR-AREMUKBSSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of aggrecanase-1
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 490.58, ALogP 4.87, HBA 5, HBD 2, PSA 105.59, QED 0.35
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(OCc3cccnc3)cc2)cc1)C(=O)O
InChIKey: PZHFNDAAEZLEQQ-JOCHJYFZSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of aggrecanase-1
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 440.52, ALogP 3.72, HBA 5, HBD 2, PSA 105.59, QED 0.53
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(OCc3ccccn3)cc2)cc1)C(=O)O
InChIKey: ZTPRFZPZTSRGJM-JOCHJYFZSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of aggrecanase-1
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 440.52, ALogP 3.72, HBA 5, HBD 2, PSA 105.59, QED 0.53
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(OCc3ccncc3)cc2)cc1)C(=O)O
InChIKey: QVVGWBKEGGOLSP-JOCHJYFZSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of aggrecanase-1
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 440.52, ALogP 3.72, HBA 5, HBD 2, PSA 105.59, QED 0.53
Compound (SMILES): Cc1cc(COc2ccc(-c3ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc3)cc2)ccn1
InChIKey: CPBYLQSCRDREEZ-HSZRJFAPSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of aggrecanase-1
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 454.55, ALogP 4.02, HBA 5, HBD 2, PSA 105.59, QED 0.51
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(OCc3ccnc(C(F)(F)F)c3)cc2)cc1)C(=O)O
InChIKey: IQSOHDSWWDGCBY-JOCHJYFZSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of aggrecanase-1
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 508.52, ALogP 4.73, HBA 5, HBD 2, PSA 105.59, QED 0.43
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(OCc3cccc(C(F)(F)F)n3)cc2)cc1)C(=O)O
InChIKey: CCJMOEFMUUDIQM-JOCHJYFZSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of aggrecanase-1
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 508.52, ALogP 4.73, HBA 5, HBD 2, PSA 105.59, QED 0.43
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(OCc3ccccc3C(F)(F)F)cc2)cc1)C(=O)O
InChIKey: BKXKRQGSEIULQV-HSZRJFAPSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of aggrecanase-1
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 507.53, ALogP 5.34, HBA 4, HBD 2, PSA 92.7, QED 0.41
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(OCc3ccccc3C#N)cc2)cc1)C(=O)O
InChIKey: UBJGIPIZMMCOJX-XMMPIXPASA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of aggrecanase-1
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 464.54, ALogP 4.19, HBA 5, HBD 2, PSA 116.49, QED 0.49
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(OCc3cccc(C#N)c3)cc2)cc1)C(=O)O
InChIKey: DJEDDHGTONHFQL-XMMPIXPASA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of aggrecanase-1
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 464.54, ALogP 4.19, HBA 5, HBD 2, PSA 116.49, QED 0.49
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(OCc3cccc(C(F)(F)F)c3)cc2)cc1)C(=O)O
InChIKey: ODOUKZOJMQSYME-HSZRJFAPSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of aggrecanase-1
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 507.53, ALogP 5.34, HBA 4, HBD 2, PSA 92.7, QED 0.41
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(OCc3ccc(C#N)cc3)cc2)cc1)C(=O)O
InChIKey: XAQIEDHHALLLRN-XMMPIXPASA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of aggrecanase-1
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 464.54, ALogP 4.19, HBA 5, HBD 2, PSA 116.49, QED 0.49
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)cc1)C(=O)O
InChIKey: QEVUKTOHTYCKMA-HSZRJFAPSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of aggrecanase-1
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 507.53, ALogP 5.34, HBA 4, HBD 2, PSA 92.7, QED 0.41
Compound (SMILES): CC(Oc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc2)cc1)c1cccc(C(F)(F)F)c1
InChIKey: HDZRQSNVDCCUNF-FZYLFJGDSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of aggrecanase-1
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 521.56, ALogP 5.9, HBA 4, HBD 2, PSA 92.7, QED 0.37
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(OCc3cccc([N+](=O)[O-])c3)cc2)cc1)C(=O)O
InChIKey: CRWSSUTUNYHTON-HSZRJFAPSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of aggrecanase-1
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 484.53, ALogP 4.23, HBA 6, HBD 2, PSA 135.84, QED 0.32
Compound (SMILES): O=C1NC(=O)/C(=C/c2c[nH]c3ccccc23)S1
InChIKey: YRPCEGFPKMQCHL-YHYXMXQVSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) using activated DNA as substrate measured after 60 mins in presence of biotinylated NAD by colorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 244.28, ALogP 2.49, HBA 3, HBD 2, PSA 61.96, QED 0.76
Compound (SMILES): Cc1ccc(Cn2cc(CN(C(=O)[C@H]3CNCC[C@]3(O)c3ccc(F)c(F)c3)C3CC3)c3c(F)cccc32)cn1
InChIKey: LVQKKHWEPPQIMP-XJFCNFDWSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using DNP-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-D,L-Amp as Q-FRET substrate after 3 hrs by fluorescence assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 548.61, ALogP 4.8, HBA 5, HBD 2, PSA 70.39, QED 0.35
Compound (SMILES): Cc1cc(Cn2cc(CN(C(=O)[C@H]3CNCC[C@]3(O)c3ccc(F)c(F)c3)C3CC3)c3c(F)cccc32)ccn1
InChIKey: WUJLFXTVWGUSLT-XJFCNFDWSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using DNP-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-D,L-Amp as Q-FRET substrate after 3 hrs by fluorescence assay
Measurement: IC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 548.61, ALogP 4.8, HBA 5, HBD 2, PSA 70.39, QED 0.35
Compound (SMILES): O=C([C@H]1CNCC[C@]1(OCC(O)CO)c1ccc(F)c(F)c1)N(Cc1cn(Cc2cccc(F)c2)c2cccc(F)c12)C1CC1
InChIKey: SWMZTVYJBYTXIJ-QZCNEVKDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using DNP-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-D,L-Amp as Q-FRET substrate after 3 hrs by fluorescence assay
Measurement: IC50 < 0.02 nM (pChEMBL 10.699000358581543)
Descriptors: MW 625.66, ALogP 4.61, HBA 6, HBD 3, PSA 86.96, QED 0.21
Compound (SMILES): COc1ccc(/C=C(/CC(=O)O)c2nc3ccccc3s2)cc1
InChIKey: SONSOTYJHQIJQV-RAXLEYEMSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition of recombinant human His-tagged glyoxalase 1 expressed in Escherichia coli BL21 assessed as formation of S-D-lactoylglutathione after 5 mins by spectrophotometric method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 325.39, ALogP 4.32, HBA 4, HBD 1, PSA 59.42, QED 0.76
Compound (SMILES): COc1ccc(C(=O)Nc2sc3c(c2C(=O)O)CCCC3)cc1
InChIKey: FOXADHJEWCJTGJ-UHFFFAOYSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition of recombinant human His-tagged glyoxalase 1 expressed in Escherichia coli BL21 assessed as formation of S-D-lactoylglutathione after 5 mins by spectrophotometric method
Measurement: IC50 = 54600 nM (pChEMBL 4.260000228881836)
Descriptors: MW 331.39, ALogP 3.59, HBA 4, HBD 2, PSA 75.63, QED 0.9
Compound (SMILES): COc1cc([N+](=O)[O-])c(OC)cc1-c1nc2sc(C)nn2c1/C=N\NC(=N)N.Cl
InChIKey: TYPJRNSXTMZIOA-FNUWUMQRSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 404.41, ALogP 1.51, HBA 10, HBD 3, PSA 166.05, QED 0.24
Compound (SMILES): Cl.N=C(N)N/N=C\c1c(-c2ccc(F)cc2)nc2sccn12
InChIKey: DRNRYTWQMGPWKC-TULZRXOXSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 302.34, ALogP 2.02, HBA 5, HBD 3, PSA 91.56, QED 0.39
Compound (SMILES): Cl.N=C(N)N/N=C\c1c(-c2ccccc2F)nc2sccn12
InChIKey: CGUCBSCCDUNBRC-TULZRXOXSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 302.34, ALogP 2.02, HBA 5, HBD 3, PSA 91.56, QED 0.39
Compound (SMILES): Cl.N=C(N)N/N=C\c1c(-c2c(F)cccc2F)nc2sccn12
InChIKey: HFKUTKFWHZHPMM-FNUWUMQRSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 320.33, ALogP 2.16, HBA 5, HBD 3, PSA 91.56, QED 0.39
Compound (SMILES): Cl.N=C(N)N/N=C\c1c(-c2ccc(F)c(F)c2)nc2sccn12
InChIKey: QHGSYUXOYNHISG-FNUWUMQRSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 320.33, ALogP 2.16, HBA 5, HBD 3, PSA 91.56, QED 0.39
Compound (SMILES): Cl.N=C(N)N/N=C\c1c(-c2cc(F)c(F)cc2F)nc2sccn12
InChIKey: FRCXFJFDSZJBOZ-ZYQHVCNLSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.32, ALogP 2.3, HBA 5, HBD 3, PSA 91.56, QED 0.3
Compound (SMILES): Cl.N=C(N)N/N=C\c1c(-c2ccc(F)c([N+](=O)[O-])c2)nc2sccn12
InChIKey: VXCSUGDZXXSBRU-MHUGMFFYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 = 53750 nM (pChEMBL 4.269999980926514)
Descriptors: MW 347.34, ALogP 1.93, HBA 7, HBD 3, PSA 134.7, QED 0.29
Compound (SMILES): Cl.N=C(N)N/N=C\c1c(-c2cccc([N+](=O)[O-])c2F)nc2sccn12
InChIKey: KCYOAKSXGXOMFP-MHUGMFFYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 347.34, ALogP 1.93, HBA 7, HBD 3, PSA 134.7, QED 0.29
Compound (SMILES): Cl.N=C(N)N/N=C\c1c(-c2cccc(C(F)(F)F)c2)nc2sccn12
InChIKey: QNKGNHSMQLSHHX-DIUZIGAJSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.35, ALogP 2.9, HBA 5, HBD 3, PSA 91.56, QED 0.38
Compound (SMILES): Cl.N=C(N)N/N=C\c1c(-c2ccc(Br)c([N+](=O)[O-])c2)nc2sccn12
InChIKey: KRFOTYCRKHUAQQ-MHUGMFFYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 = 56730 nM (pChEMBL 4.25)
Descriptors: MW 408.24, ALogP 2.55, HBA 7, HBD 3, PSA 134.7, QED 0.26
Compound (SMILES): Cc1cn2c(/C=N\NC(=N)N)c(-c3ccc(F)cc3)nc2s1.Cl
InChIKey: AWEQOHYSEQSECG-FNUWUMQRSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 316.37, ALogP 2.33, HBA 5, HBD 3, PSA 91.56, QED 0.39
Compound (SMILES): Cc1cn2c(/C=N\NC(=N)N)c(-c3ccc(F)c([N+](=O)[O-])c3)nc2s1.Cl
InChIKey: MFFXNOPTMZOJNF-CVIBNLPVSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 = 30670 nM (pChEMBL 4.510000228881836)
Descriptors: MW 361.36, ALogP 2.24, HBA 7, HBD 3, PSA 134.7, QED 0.28
Compound (SMILES): Cl.N=C(N)N/N=C\c1c(-c2ccc([N+](=O)[O-])cc2)nc2sc(F)cn12
InChIKey: XRFCAQDNWHOQQW-PXQSGXIUSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 347.34, ALogP 1.93, HBA 7, HBD 3, PSA 134.7, QED 0.29
Compound (SMILES): Cl.N=C(N)N/N=C\c1c(-c2ccc([N+](=O)[O-])cc2)nc2sc(Br)cn12
InChIKey: JHAJXXPSVNFHAT-PXQSGXIUSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 using biotinylated substrate preincubated for 15 mins before substrate addition measured after 30 mins by fluorescence microplate analysis
Measurement: IC50 = 13820 nM (pChEMBL 4.860000133514404)
Descriptors: MW 408.24, ALogP 2.55, HBA 7, HBD 3, PSA 134.7, QED 0.26
Compound (SMILES): Br.Clc1cc(-c2nc3sc(Cl)cn3c2/C=N/NC2=NCCN2)c(Cl)s1
InChIKey: PIFNXEGFHSERBU-RLNUVCJQSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 419.75, ALogP 3.97, HBA 8, HBD 2, PSA 66.08, QED 0.5
Compound (SMILES): Br.Cc1nn2c(/C=N/NC3=NCCN3)c(-c3ccc(Cl)c([N+](=O)[O-])c3)nc2s1
InChIKey: OZMBMELZGMGAMF-YRQQTYEQSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 404.84, ALogP 2.21, HBA 10, HBD 2, PSA 122.11, QED 0.39
Compound (SMILES): COc1cc([N+](=O)[O-])c(OC)cc1-c1nc2sc3ccccc3n2c1/C=N/NC(=N)N.Cl
InChIKey: ICZBJTTVYQXVHU-PXSFLOMMSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 = 10150 nM (pChEMBL 4.989999771118164)
Descriptors: MW 439.46, ALogP 2.96, HBA 9, HBD 3, PSA 153.16, QED 0.18
Compound (SMILES): Cl.N=C(N)N/N=C/c1c(-c2cc(Cl)sc2Cl)nc2sc3ccccc3n12
InChIKey: SEPYLEBAHKKLKL-AWQYJPFXSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 409.33, ALogP 4.4, HBA 6, HBD 3, PSA 91.56, QED 0.27
Compound (SMILES): Br.Clc1cc(-c2nc3sc4ccccc4n3c2/C=N/NC2=NCCN2)c(Cl)s1
InChIKey: BWWOOBSVOHQGJW-FKBZEAPWSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 435.37, ALogP 4.47, HBA 8, HBD 2, PSA 66.08, QED 0.37
Compound (SMILES): Cl.N=C(N)N/N=C/c1c(-c2cc(Cl)sc2Cl)nc2ccccn12
InChIKey: IPZOGYPHDQOBLX-TWFGXWKLSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 353.24, ALogP 3.19, HBA 5, HBD 3, PSA 91.56, QED 0.38
Compound (SMILES): COc1cc([N+](=O)[O-])c(OC)cc1-c1nc2ccccn2c1/C=N/NC(=N)N.Cl
InChIKey: GCSMWXMFNWLJCH-NFLPFLSFSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 383.37, ALogP 1.74, HBA 8, HBD 3, PSA 153.16, QED 0.25
Compound (SMILES): Br.Clc1cc(-c2nc3ccccn3c2/C=N/NC2=NCCN2)c(Cl)s1
InChIKey: NLNXVIIQHXKHKZ-MAFYXNADSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 379.28, ALogP 3.25, HBA 7, HBD 2, PSA 66.08, QED 0.54
Compound (SMILES): Cl.N=C(N)N/N=C/c1c(-c2ccc([N+](=O)[O-])cc2)nc2sc(Cl)cn12
InChIKey: ULUHQSBBWXVOGZ-YAKHFBBESA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 363.79, ALogP 2.44, HBA 7, HBD 3, PSA 134.7, QED 0.28
Compound (SMILES): Cc1cn2c(/C=N/NC(=N)N)c(-c3ccc([N+](=O)[O-])cc3)nc2s1.Cl
InChIKey: IBUINFFXLYSXIK-ZDEOBDHWSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 343.37, ALogP 2.1, HBA 7, HBD 3, PSA 134.7, QED 0.29
Compound (SMILES): Cl.N=C(N)N/N=C/c1c(-c2ccc(Cl)c([N+](=O)[O-])c2)nc2ccccn12
InChIKey: XBWFASOQFKEYKD-BTSUEJIHSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 357.76, ALogP 2.38, HBA 6, HBD 3, PSA 134.7, QED 0.28
Compound (SMILES): Cl.N=C(N)N/N=C/c1c(-c2ccc(N)cc2)nc2sccn12
InChIKey: QZZPGNZUCJBXLB-VYYXIRCESA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 299.36, ALogP 1.46, HBA 6, HBD 4, PSA 117.58, QED 0.25
Compound (SMILES): Cl.N=C(N)N/N=C/c1c(-c2ccc(Cl)c([N+](=O)[O-])c2)nc2sccn12
InChIKey: DERWTJGOMRFXEM-ZDEOBDHWSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 = 3130 nM (pChEMBL 5.5)
Descriptors: MW 363.79, ALogP 2.44, HBA 7, HBD 3, PSA 134.7, QED 0.28
Compound (SMILES): COc1cc([N+](=O)[O-])c(OC)cc1-c1nc2sccn2c1/C=N/NC(=N)N.Cl
InChIKey: BMSHXEIARYQJKV-CWSPIBBISA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 = 3580 nM (pChEMBL 5.449999809265137)
Descriptors: MW 389.4, ALogP 1.81, HBA 9, HBD 3, PSA 153.16, QED 0.25
Compound (SMILES): Cc1cn2c(/C=N/NC(=N)N)c(-c3ccc(Cl)c([N+](=O)[O-])c3)nc2s1.Cl
InChIKey: UOUYQWQYDAGGCM-RZFZGDDESA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 = 3760 nM (pChEMBL 5.420000076293945)
Descriptors: MW 377.82, ALogP 2.75, HBA 7, HBD 3, PSA 134.7, QED 0.28
Compound (SMILES): Cc1cn2c(/C=N/NC(=N)N)c(-c3cc([N+](=O)[O-])c(Cl)cc3Cl)nc2s1.Cl
InChIKey: WPXMNLJNUHFLHO-RLNUVCJQSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 = 4530 nM (pChEMBL 5.340000152587891)
Descriptors: MW 412.26, ALogP 3.4, HBA 7, HBD 3, PSA 134.7, QED 0.26