lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1Cc2ccccc2N1C1CCN(C2CCc3ccccc3C2)CC1
InChIKey: MGIADQYKMHMDKW-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against human Opioid receptor kappa 1 on CHO cell membranes by [3H]U-69593 displacement.
Measurement: Ki = 55.1 nM (pChEMBL 7.260000228881836)
Descriptors: MW 346.47, ALogP 3.6, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): N=C(N)c1ccc(OCCCCOc2ccc(-c3nc4cc(C(=N)N)ccc4[nH]3)cc2)cc1
InChIKey: PIEICFYJERYGJK-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibition constant against bovine trypsin
Measurement: Ki = 4010 nM (pChEMBL 5.400000095367432)
Descriptors: MW 442.52, ALogP 4.04, HBA 5, HBD 5, PSA 146.88, QED 0.14
Compound (SMILES): N=C(N)c1ccc2c(C=O)c[nH]c2c1
InChIKey: ARAFMVRTTSKQMV-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibition constant against bovine trypsin
Measurement: Ki = 25500 nM (pChEMBL 4.590000152587891)
Descriptors: MW 187.2, ALogP 1.26, HBA 2, HBD 3, PSA 82.73, QED 0.38
Compound (SMILES): O=C1Cc2ccccc2N1C1CCN(C2CCCCCCC2)CC1
InChIKey: KQVCYNWOQKXISA-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against human Opioid receptor kappa 1 on CHO cell membranes by [3H]U-69593 displacement.
Measurement: Ki = 42.7 nM (pChEMBL 7.369999885559082)
Descriptors: MW 326.48, ALogP 4.15, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): CCC(C)(C)C(=O)NC(c1cc(C)cc(C)c1OCC(O)C[C@@H](O)CC(=O)[O-])C1CCCCC1.[Na+]
InChIKey: AQFUFQRJIQZXNM-GWSRXMIWSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibition of HMG-CoA reductase in solubilized rat liver.
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 477.64, ALogP 4.44, HBA 5, HBD 4, PSA 116.09, QED 0.35
Compound (SMILES): N=C(N)c1ccc(Cn2ccc3cc(C(=N)N)ccc32)c(Cl)c1
InChIKey: NIECXAJNKYWDMS-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibition constant against bovine trypsin
Measurement: Ki = 5310 nM (pChEMBL 5.28000020980835)
Descriptors: MW 325.8, ALogP 2.91, HBA 3, HBD 4, PSA 104.67, QED 0.44
Compound (SMILES): CCC(C)(C)OC(=O)C(c1cc(C)cc(C)c1OCC(O)C[C@@H](O)CC(=O)[O-])C1CCCCC1.[Na+]
InChIKey: WSBXQBZKJSOTQK-GWSRXMIWSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibition of HMG-CoA reductase in solubilized rat liver.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 478.63, ALogP 4.66, HBA 6, HBD 3, PSA 113.29, QED 0.37
Compound (SMILES): N=C(N)c1ccc(Cn2ccc3cc(C(=N)N)ccc32)cc1
InChIKey: PROZWKOUXGGBFS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition constant against bovine thrombin
Measurement: Ki = 24800 nM (pChEMBL 4.610000133514404)
Descriptors: MW 291.36, ALogP 2.26, HBA 3, HBD 4, PSA 104.67, QED 0.44
Compound (SMILES): O=C1Cc2ccccc2N1C1CCN(C2CCC3CCCCC3C2)CC1
InChIKey: IFUDRLSXETXJHT-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against human Opioid receptor kappa 1 on CHO cell membranes by [3H]U-69593 displacement.
Measurement: Ki = 52.1 nM (pChEMBL 7.28000020980835)
Descriptors: MW 352.52, ALogP 4.4, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): O=C1Cc2ccccc2N1C1CCN(C2CCCc3ccccc32)CC1
InChIKey: VCXYFBSSIJRBFS-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against human Opioid receptor kappa 1 on CHO cell membranes by [3H]U-69593 displacement.
Measurement: Ki = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 346.47, ALogP 4.12, HBA 2, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): CCN1c2ncc(CCc3ccnc(C(N)=O)c3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: CVKUHCDBBJWDLQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y188L reverse transcriptase.
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 436.9, ALogP 3.16, HBA 6, HBD 1, PSA 105.31, QED 0.62
Compound (SMILES): CC(C)(Oc1cccc(CCCN(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)C(=O)Cc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIKey: NZLNOHAQQIEZHC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonistic transcriptional activity in CV-1 cells expressing Gal4-PPAR alpha chimera
Measurement: EC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 649.55, ALogP 8.19, HBA 3, HBD 1, PSA 66.84, QED 0.21
Compound (SMILES): CC(C)(Oc1cccc(CCCN(C(=O)c2ccc(C(F)(F)F)c(C(F)(F)F)c2)c2cccc(-c3ncon3)c2C2CC2)c1)C(=O)O
InChIKey: XMGJEASDMJAFLB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonistic transcriptional activity in CV-1 cells expressing Gal4-PPAR alpha chimera
Measurement: EC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 661.6, ALogP 8.17, HBA 6, HBD 1, PSA 105.76, QED 0.16
Compound (SMILES): CC(C)(Oc1cccc(CCCN(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)C(=O)COc2ccc(Cl)c(Cl)c2)c1)C(=O)O
InChIKey: HZHNVQAONNDZTQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonistic transcriptional activity in CV-1 cells expressing Gal4-PPAR alpha chimera
Measurement: EC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 666.44, ALogP 8.31, HBA 4, HBD 1, PSA 76.07, QED 0.2
Compound (SMILES): CC(C)C[C@H](NC(=O)COc1cccc(-c2ccccc2)c1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: LAWFAGGDPUZLKP-ZRENRBBTSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibitory concentration required against caspase-6
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 440.5, ALogP 2.01, HBA 6, HBD 3, PSA 113.96, QED 0.51
Compound (SMILES): CC(C)C[C@H](NC(=O)COc1ccccc1-c1ccccc1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: RVUPUUXSFOLOAS-QHEXFSSWSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibitory concentration required against caspase-6
Measurement: IC50 = 717 nM (pChEMBL 6.139999866485596)
Descriptors: MW 440.5, ALogP 2.01, HBA 6, HBD 3, PSA 113.96, QED 0.51
Compound (SMILES): O=C1Cc2ccccc2N1C1CCN(CC2CCCCCCC2)CC1
InChIKey: QAWBKQCFIWTTBQ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against human Opioid receptor kappa 1 on CHO cell membranes by [3H]U-69593 displacement.
Measurement: Ki = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 340.51, ALogP 4.4, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): CC(C)C[C@H](NC(=O)COc1ccccc1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: JDGCYXDEIIJQIN-QPKCZYJBSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibitory concentration required against caspase-6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 364.4, ALogP 0.35, HBA 6, HBD 3, PSA 113.96, QED 0.57
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CN(C(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)CC1=O
InChIKey: GXENQLUSOCKXDN-TXIPYEPDSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 594.71, ALogP 3.56, HBA 7, HBD 3, PSA 143.14, QED 0.32
Compound (SMILES): CC(C)(Oc1cccc(CCCN(CCOC(=O)c2ccc(N=C=O)cc2)Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c1)C(=O)O
InChIKey: JUVSFLKQLLWIKQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonistic transcriptional activity in CV-1 cells expressing Gal4-PPAR alpha chimera
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 652.59, ALogP 7.23, HBA 7, HBD 1, PSA 105.5, QED 0.08
Compound (SMILES): CN(C)CC(O)COc1ccc(Nc2nccc(Nc3cc(Cl)ccc3Cl)n2)cc1
InChIKey: GNLAGGCSJGJECE-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: IKBKE
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 448.35, ALogP 4.57, HBA 7, HBD 3, PSA 82.54, QED 0.44
Compound (SMILES): CC(C)C[C@H](NC(=O)CCOc1ccccc1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: SWFLTQBMIJVLEP-YIYRCGFGSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibitory concentration required against caspase-6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 378.43, ALogP 0.74, HBA 6, HBD 3, PSA 113.96, QED 0.55
Compound (SMILES): FC(F)(F)c1cc(CO[C@H]2CCCN(Cc3nc[nH]n3)[C@H]2c2ccccc2)cc(C(F)(F)F)c1
InChIKey: HHYXMPLEGVKQIW-FPOVZHCZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125 I]-Tyr8 SP from the cloned human Tachykinin receptor 1 expressed in CHO cells
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 484.44, ALogP 5.76, HBA 4, HBD 1, PSA 54.04, QED 0.45
Compound (SMILES): Oc1cccc(/C=C/c2cc(O)cc(O)c2)c1
InChIKey: QUGCFFKLKWANMQ-SNAWJCMRSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Tested in vitro for the inhibition of protein-tyrosine kinase p56lck using angiotensin I (1.2 mM) and [gamma-32P]-ATP (50 pM)
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 228.25, ALogP 2.97, HBA 3, HBD 3, PSA 60.69, QED 0.69
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O
InChIKey: KLZWOWYOHUKJIG-BPUTZDHNSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 405.45, ALogP 0.88, HBA 6, HBD 2, PSA 116.25, QED 0.59
Compound (SMILES): CN(CCC[C@H](N)C(=O)O)C(=N)N
InChIKey: XKCWNEVAXQCMGP-YFKPBYRVSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against human Endothelial nitric oxide synthase
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 188.23, ALogP -1, HBA 3, HBD 4, PSA 116.43, QED 0.33
Compound (SMILES): CC(C)C[C@H](NC(=O)COc1ccc2c(c1)CCCC2)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: NPETVIGHYFRZJN-KJMDXERQSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibitory concentration required against caspase-6
Measurement: IC50 = 28600 nM (pChEMBL 4.539999961853027)
Descriptors: MW 418.49, ALogP 1.23, HBA 6, HBD 3, PSA 113.96, QED 0.55
Compound (SMILES): CC(C)C[C@H](NC(=O)COc1cccc2c1CCCC2)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: USVMISOISDWWBE-ASCMOBCVSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibitory concentration required against caspase-6
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 418.49, ALogP 1.23, HBA 6, HBD 3, PSA 113.96, QED 0.55
Compound (SMILES): O=C(O)c1cccc(NC(=O)N2CCC(CNC[C@H](O)COc3cccc4[nH]c5ccccc5c34)CC2)c1
InChIKey: JODNVGYVQPMCKV-QFIPXVFZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: In vitro agonist activity by increase in cAMP levels in chinese hamster ovary cells (CHO) cells stimulated by human Beta-2 Adrenoceptor
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 516.6, ALogP 4.29, HBA 5, HBD 5, PSA 126.92, QED 0.23
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1O
InChIKey: IVOMOUWHDPKRLL-KQYNXXCUSA-N
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WZA2
Assay: Competitive inhibition of Epac2 using fluorescent nucleotide analog 8-NBD-cAMP by fluorescence analysis
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 329.21, ALogP -0.82, HBA 10, HBD 3, PSA 154.84, QED 0.57
Compound (SMILES): CN(C)CC(O)COc1ccc(Nc2nccc(Nc3ccccc3)n2)cc1
InChIKey: BFEVMCZTMCQMQX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cyclin-dependent kinase 2
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 379.46, ALogP 3.27, HBA 7, HBD 3, PSA 82.54, QED 0.53
Compound (SMILES): CC(C)(Oc1cccc(CCCN(C(=O)COc2ccc(Cl)c(Cl)c2)c2cccc(-c3ncon3)c2C2CC2)c1)C(=O)O
InChIKey: ABCWIDLSWVPNPO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonistic transcriptional activity in CV-1 cells expressing Gal4-PPAR alpha chimera
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 624.52, ALogP 7.21, HBA 7, HBD 1, PSA 114.99, QED 0.17
Compound (SMILES): CC(C)(Oc1cccc(CCCN(C(=O)Cc2ccc(C(F)(F)F)cc2)c2cccc(-c3ncon3)c2C2CC2)c1)C(=O)O
InChIKey: YRDLDJLGHRTHHG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonistic transcriptional activity in CV-1 cells expressing Gal4-PPAR alpha chimera
Measurement: EC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 607.63, ALogP 7.08, HBA 6, HBD 1, PSA 105.76, QED 0.18
Compound (SMILES): CCN1c2ncc(CCc3ccnc(N)c3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: CCJJPOCNADHZMF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y188L reverse transcriptase.
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 408.89, ALogP 3.64, HBA 6, HBD 1, PSA 88.24, QED 0.66
Compound (SMILES): CCN1CNS(=O)(=O)c2ncccc21
InChIKey: YUNAWRDISADKIN-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Binding affinity to GluA2-LBD-L483Y-N754S complex (unknown origin) by isothermal titration calorimetry
Measurement: Kd = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 213.26, ALogP 0.16, HBA 4, HBD 1, PSA 62.3, QED 0.72
Compound (SMILES): O[C@@H](CNCC1CCN(CCC(F)(F)F)CC1)COc1cccc2[nH]c3ccccc3c12
InChIKey: KYEXTNNLWDSEAZ-SFHVURJKSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: In vitro agonist activity measured by increase in cAMP levels in chinese hamster ovary cells (CHO) cells expressing human Beta-2 adrenergic receptor
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 449.52, ALogP 4.31, HBA 4, HBD 3, PSA 60.52, QED 0.46
Compound (SMILES): CC(c1ccc(C2CCCCC2)cc1)N1CCC(N2C(=O)Cc3ccccc32)CC1
InChIKey: KVNPCTLYRRUZDP-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against human Opioid receptor kappa 1 on CHO cell membranes by [3H]U-69593 displacement.
Measurement: Ki = 3869 nM (pChEMBL 5.409999847412109)
Descriptors: MW 402.58, ALogP 5.85, HBA 2, HBD 0, PSA 23.55, QED 0.64
Compound (SMILES): O=C1Cc2ccccc2N1C1CCN(C2CCCC3CCCCC32)CC1
InChIKey: UXEWRPZUKRZGHB-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against human Opioid receptor kappa 1 on CHO cell membranes by [3H]U-69593 displacement.
Measurement: Ki = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 352.52, ALogP 4.4, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): CCN1c2ncc(CCc3ccc4ccccc4c3)cc2C(=O)N(C)c2ccc(F)nc21
InChIKey: FESKECLMGVLGFJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y188L reverse transcriptase.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 426.5, ALogP 5.3, HBA 4, HBD 0, PSA 49.33, QED 0.42
Compound (SMILES): CC(C)C[C@H](NC(=O)COc1ccccc1C1CCCC1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: ZUMYWWOOYMHLPE-JOHXPNBHSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibitory concentration required against caspase-6
Measurement: IC50 = 3370 nM (pChEMBL 5.46999979019165)
Descriptors: MW 432.52, ALogP 2, HBA 6, HBD 3, PSA 113.96, QED 0.51
Compound (SMILES): CC(C)C[C@H](NC(=O)COc1ccc(OCc2ccccc2)cc1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: BFPUIOQNJUXNHM-ZLTNKZLJSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibitory concentration required against caspase-6
Measurement: IC50 = 33400 nM (pChEMBL 4.480000019073486)
Descriptors: MW 470.52, ALogP 1.93, HBA 7, HBD 3, PSA 123.19, QED 0.43
Compound (SMILES): CCN(CC)C(=O)c1[nH]c2c(c1C)C[C@@]1(c3cccc(O)c3)CCN(C)C[C@@H]1C2
InChIKey: HJJZPUSYYMDGED-MHECFPHRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Binding affinity against Kappa opioid receptor using [3H]U-69593 radioligand in mouse brain homogenates
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 395.55, ALogP 3.5, HBA 3, HBD 2, PSA 59.57, QED 0.83
Compound (SMILES): CCN1CC[C@]2(c3cccc(O)c3)Cc3[nH]c(C(=O)N(C(C)C)C(C)C)c(C)c3C[C@H]2C1
InChIKey: ZVRPBAYLTRVIMH-KDYSTLNUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Binding affinity against Kappa opioid receptor using [3H]U-69593 radioligand in mouse brain homogenates
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 437.63, ALogP 4.67, HBA 3, HBD 2, PSA 59.57, QED 0.71
Compound (SMILES): N=C(N)c1ccc2c(ccn2CCCCn2ccc3cc(C(=N)N)ccc32)c1
InChIKey: ZTBSRVFCHBNOEV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition constant against bovine thrombin
Measurement: Ki = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 372.48, ALogP 3.64, HBA 4, HBD 4, PSA 109.6, QED 0.23
Compound (SMILES): CCN1c2ncc(CCc3cccc(N)c3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: XTZOFNNUVVUZHO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y188L reverse transcriptase.
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 407.91, ALogP 4.25, HBA 5, HBD 1, PSA 75.35, QED 0.52
Compound (SMILES): CCN1c2ncc(CCc3ccncc3)cc2C(=O)N(C)c2ccc(I)nc21
InChIKey: KZBYGJHGWIMULJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y188L reverse transcriptase.
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 485.33, ALogP 4.01, HBA 5, HBD 0, PSA 62.22, QED 0.41
Compound (SMILES): CCN1c2ncc(CCc3ccccc3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: CKKSVVDATCYHNV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Mutant Reverse transcriptase G190A
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 392.89, ALogP 4.66, HBA 4, HBD 0, PSA 49.33, QED 0.61
Compound (SMILES): CCN1c2ncc(CCc3ccc(NS(C)(=O)=O)cc3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: ZCJQLKFFVWRZLP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y188L reverse transcriptase.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 486, ALogP 4.03, HBA 6, HBD 1, PSA 95.5, QED 0.53
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: NHIDZXMAMOZUNW-GAUDMLSGSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibitory concentration of compound required against Caspase-6 compared to acylated dipeptides
Measurement: IC50 = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 511.58, ALogP 1.81, HBA 7, HBD 4, PSA 143.06, QED 0.34
Compound (SMILES): COc1ccc2c(c1O)C13CCN(C)C(C2)C12C=CC1(OC)[C@H]3N=C(c3ccccc3)[C@]1(C)C2
InChIKey: ZRGVFUGLXNQEIK-GKGBAPQUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Compound was tested for its ability to displace [3H]U-69593 from Opioid receptor kappa 1 in hartley guinea pig brain membrane in the presence of 100 nM of U-69,593
Measurement: IC50 = 16.84 nM (pChEMBL 7.769999980926514)
Descriptors: MW 456.59, ALogP 4.12, HBA 5, HBD 1, PSA 54.29, QED 0.71
Compound (SMILES): CCN1c2ncc(CCc3ccccc3C)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: DQPBPIBEYGXXRJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y188L reverse transcriptase.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 406.92, ALogP 4.97, HBA 4, HBD 0, PSA 49.33, QED 0.57
Compound (SMILES): CCN1c2ncc(CCc3ccnc(C(=O)OC)c3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: VECCARSSBYBIFI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y188L reverse transcriptase.
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 451.91, ALogP 3.84, HBA 7, HBD 0, PSA 88.52, QED 0.43
Compound (SMILES): N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1[S+]([O-])C(F)(F)F
InChIKey: ZOCSXAVNDGMNBV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 437.15, ALogP 4.28, HBA 5, HBD 1, PSA 90.69, QED 0.56
Compound (SMILES): CCN1CC[C@]2(c3cccc(O)c3)Cc3[nH]c(C(=O)N(CC)CC)c(C)c3C[C@H]2C1
InChIKey: LCXJNOQXEGZLDX-UQBPGWFLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Binding affinity against Opioid receptor kappa 1 using [3H]-U-69,593 as radioligand
Measurement: Ki = 6005 nM (pChEMBL 5.21999979019165)
Descriptors: MW 409.57, ALogP 3.89, HBA 3, HBD 2, PSA 59.57, QED 0.79
Compound (SMILES): C[C@@H]1CN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H](CN2CCCC2)c2ccccc21
InChIKey: HHXMAUKRPCOLOF-ZHRRBRCNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Receptor binding affinity towards opioid receptor delta
Measurement: Ki = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 417.38, ALogP 5.32, HBA 2, HBD 0, PSA 23.55, QED 0.67
Compound (SMILES): C[C@@H]1Cc2ccccc2[C@H](CN2CCCC2)N1C(=O)Cc1ccc(Cl)c(Cl)c1
InChIKey: JJHUGZVLLUVXKL-ZHRRBRCNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Receptor binding affinity towards opioid receptor delta
Measurement: Ki = 43.6 nM (pChEMBL 7.360000133514404)
Descriptors: MW 417.38, ALogP 5.15, HBA 2, HBD 0, PSA 23.55, QED 0.69
Compound (SMILES): CCN1c2ncc(CCc3cccc(N=[N+]=[N-])c3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: VJUXOPOSCNTTQJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y188L reverse transcriptase.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 433.9, ALogP 5.61, HBA 5, HBD 0, PSA 98.09, QED 0.23
Compound (SMILES): CCN1c2ncc(CCc3cccc(NS(C)(=O)=O)c3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: YYGQFCOCJWRYJT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y188L reverse transcriptase.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 486, ALogP 4.03, HBA 6, HBD 1, PSA 95.5, QED 0.53
Compound (SMILES): COC12C=CC34C[C@@]1(C)C(c1ccccc1)=N[C@H]2C31CCN(C)C4Cc2ccc(O)cc21
InChIKey: DIWFHEYPDQRWTR-IRLVDXFISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Compound was tested for its ability to displace [3H]U-69593 from Opioid receptor kappa 1 in hartley guinea pig brain membrane in the presence of 100 nM of U-69,593
Measurement: IC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 426.56, ALogP 4.11, HBA 4, HBD 1, PSA 45.06, QED 0.74
Compound (SMILES): CCN1c2ncc(CCc3ccnc(CO)c3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: NVNZPDYBQNEBRX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y188L reverse transcriptase.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 423.9, ALogP 3.55, HBA 6, HBD 1, PSA 82.45, QED 0.63
Compound (SMILES): CCN1c2ncc(CCc3ccnc(C)c3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: SQZJOEJUKUFRRK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y188L reverse transcriptase.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 407.91, ALogP 4.37, HBA 5, HBD 0, PSA 62.22, QED 0.6
Compound (SMILES): COc1ccc2sc3c(c2c1)NCCNC3=O
InChIKey: YLQOELRYUQBERL-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 in human U937 cells assessed as blockade of LPS-stimulated TNFalpha production
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 248.31, ALogP 2.07, HBA 4, HBD 2, PSA 50.36, QED 0.81
Compound (SMILES): Cc1nnsc1C(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1
InChIKey: XPRZIORDEVHURQ-UHFFFAOYSA-N
Target: Short transient receptor potential channel 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13507
Assay: Inhibition of YFP-tagged TRPC3 (unknown origin) expressed in HEK293 cells assessed as reduction carbhocol-induced receptor operated Calcium influx after 5 mins by fura-2-AM dye based assay
Measurement: IC50 = 4210 nM (pChEMBL 5.380000114440918)
Descriptors: MW 421.33, ALogP 4.32, HBA 6, HBD 1, PSA 72.7, QED 0.64
Compound (SMILES): CO[C@]12C=C[C@]34C[C@@]1(C)[C@H](c1ccccc1)N(C)[C@H]2C31CCN(C)C4Cc2ccc(O)cc21
InChIKey: VAZGOUQKUKGVDX-GRHZWHQTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Compound was tested for its ability to displace [3H]U-69593 from Opioid receptor kappa 1 in hartley guinea pig brain membrane in the presence of 100 nM of U-69,593
Measurement: IC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 442.6, ALogP 4.3, HBA 4, HBD 1, PSA 35.94, QED 0.7
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1ccc2ccccc2c1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: YVSKXYRRWPMEKU-KJMDXERQSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibitory concentration required against caspase-6
Measurement: IC50 = 11110 nM (pChEMBL 4.949999809265137)
Descriptors: MW 398.46, ALogP 1.66, HBA 5, HBD 3, PSA 104.73, QED 0.62
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: HLWBCBXXQHEMJA-MVWJYJSVSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibitory concentration required against caspase-6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.43, ALogP 1.73, HBA 5, HBD 3, PSA 104.73, QED 0.66
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H]1CC(=O)OC1O)C(C)C
InChIKey: SKSZJGAFHISZNB-JZRNZGBLSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory concentration of compound required against Caspase-1 enzyme compared to acylated dipeptides
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 502.48, ALogP -2.79, HBA 9, HBD 7, PSA 237.53, QED 0.13
Compound (SMILES): CCN1c2ncc(CCc3ccncc3)cc2C(=O)N(C)c2ccc(F)nc21
InChIKey: ULVUURBFDYVMPY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y188L reverse transcriptase.
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 377.42, ALogP 3.54, HBA 5, HBD 0, PSA 62.22, QED 0.65
Compound (SMILES): CCN1c2ncc(CCc3ccncc3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: JISVFSBNJCUDHU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Mutant Reverse transcriptase P236L
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 393.88, ALogP 4.06, HBA 5, HBD 0, PSA 62.22, QED 0.63
Compound (SMILES): CCN1c2ncc(CCc3ccncc3)cc2C(=O)N(C)c2ccc(C#N)nc21
InChIKey: VDSWAYVUYIUVIN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y188L reverse transcriptase.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 384.44, ALogP 3.28, HBA 6, HBD 0, PSA 86.01, QED 0.69
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIKey: YCOYDOIWSSHVCK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Binding constant for full-length MST1
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 346.82, ALogP 5.01, HBA 4, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1ccccc1NCc1ccncc1
InChIKey: GGPZCOONYBPZEW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of vascular endothelial growth factor receptor 1
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 337.81, ALogP 4.6, HBA 3, HBD 2, PSA 54.02, QED 0.72
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: JSXUSWTTXWMCJW-ZRENRBBTSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibitory concentration required against caspase-6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.5, ALogP 2.18, HBA 5, HBD 3, PSA 104.73, QED 0.56
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)OCc1ccccc1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: NETBIBQTHPVZHP-FGJWLUJVSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration of compound required against Caspase-3 compared to acylated dipeptides
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 493.51, ALogP 0.43, HBA 8, HBD 5, PSA 180.36, QED 0.26
Compound (SMILES): CC(C)CC(NC(=O)[C@H](CCC(=O)O)Oc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: CLKQXEGDLZQTME-JCMFZVGDSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of Caspase-6
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 486.52, ALogP 1.73, HBA 7, HBD 4, PSA 151.26, QED 0.35
Compound (SMILES): CC(C)CC(NC(=O)[C@@H](CCC(=O)O)Oc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: CLKQXEGDLZQTME-JIMMVCRISA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of Caspase-6
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 486.52, ALogP 1.73, HBA 7, HBD 4, PSA 151.26, QED 0.35
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)c2c(CN3CCN(C)CC3)cc(Br)cc2C(=O)NO)cc1
InChIKey: DPCXVXNEMYTZOE-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of Matrix metalloprotease-13.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 527.44, ALogP 2.15, HBA 7, HBD 2, PSA 102.42, QED 0.42
Compound (SMILES): COc1ccc2sc3c(c2c1)NC[C@H](C)NC3=O
InChIKey: QAQKNZRNOQBKRE-ZETCQYMHSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 in human U937 cells assessed as blockade of LPS-stimulated TNFalpha production
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 262.33, ALogP 2.45, HBA 4, HBD 2, PSA 50.36, QED 0.83
Compound (SMILES): CCN1c2ncc(CCc3ccccc3)cc2C(=O)N(C)c2ccc(C3=CCC=N3)nc21
InChIKey: JMBYPEJVVRSCIC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y188L reverse transcriptase.
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 423.52, ALogP 4.83, HBA 5, HBD 0, PSA 61.69, QED 0.59
Compound (SMILES): CCN1c2ncc(CCc3cccc(F)c3)cc2C(=O)N(C)c2cccnc21
InChIKey: QHRNKMUAIFHYDI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y188L reverse transcriptase.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 376.44, ALogP 4.15, HBA 4, HBD 0, PSA 49.33, QED 0.69
Compound (SMILES): CCN1c2ncc(CCc3ccccc3N)cc2C(=O)N(C)c2cccnc21
InChIKey: GEJXMFWZAITGKE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y188L reverse transcriptase.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 373.46, ALogP 3.59, HBA 5, HBD 1, PSA 75.35, QED 0.71
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)c2c(CN3CCN(c4ccccc4)CC3)cc(Br)cc2C(=O)NO)cc1
InChIKey: JIYWMQDJGOAJMD-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of Matrix metalloprotease-13.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 589.51, ALogP 3.72, HBA 7, HBD 2, PSA 102.42, QED 0.31
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: PQLCRZRLEMXTBT-KJMDXERQSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory concentration against caspase-7
Measurement: IC50 = 7270 nM (pChEMBL 5.139999866485596)
Descriptors: MW 398.46, ALogP 1.66, HBA 5, HBD 3, PSA 104.73, QED 0.62
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1
InChIKey: BYTNEISLBIENSA-MDZDMXLPSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Displacement of radioligand from human FXR by scintillation proximity assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 542.85, ALogP 8.87, HBA 4, HBD 1, PSA 72.56, QED 0.23
Compound (SMILES): CCN1c2ncc(CCc3cccc(C)c3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: LVLYKMQPZNKKHZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y188L reverse transcriptase.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 406.92, ALogP 4.97, HBA 4, HBD 0, PSA 49.33, QED 0.57
Compound (SMILES): CCN1c2ncc(COc3ccncc3)cc2C(=O)N(C)c2cccnc21
InChIKey: LZPSTBKXZZSDCN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y188L reverse transcriptase.
Measurement: IC50 = 5520 nM (pChEMBL 5.260000228881836)
Descriptors: MW 361.4, ALogP 3.2, HBA 6, HBD 0, PSA 71.45, QED 0.71
Compound (SMILES): CC(=O)N[C@@H](C(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H]1CC(=O)OC1O)C(C)C
InChIKey: INEQQSYFBJJTKI-FQAXKGDYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibitory concentration of compound required against Caspase-6 compared to acylated dipeptides
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 488.45, ALogP -3.18, HBA 9, HBD 7, PSA 237.53, QED 0.11
Compound (SMILES): CC(C)C[C@H](NC(=O)COc1ccc2ccccc2c1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: BSVUOPHXZOKMKE-KJMDXERQSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory concentration against caspase-7
Measurement: IC50 = 8870 nM (pChEMBL 5.050000190734863)
Descriptors: MW 414.46, ALogP 1.5, HBA 6, HBD 3, PSA 113.96, QED 0.56
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: MYFXNPRKKPNIEX-MVWJYJSVSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibitory concentration required against caspase-6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.43, ALogP 1.73, HBA 5, HBD 3, PSA 104.73, QED 0.66
Compound (SMILES): CCN1c2ncc(CCc3ccc(C)cc3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: FKLCIYOEQBQJSS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y188L reverse transcriptase.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 406.92, ALogP 4.97, HBA 4, HBD 0, PSA 49.33, QED 0.57
Compound (SMILES): CCN1c2ncc(CCc3ccc4ccccc4c3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: FEYLGORDRQXSPO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y188L reverse transcriptase.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 442.95, ALogP 5.82, HBA 4, HBD 0, PSA 49.33, QED 0.37
Compound (SMILES): CCN1c2ncc(CCc3cccc(NC(N)=O)c3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: RMKJJNGAUVCDBG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y188L reverse transcriptase.
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 450.93, ALogP 4.15, HBA 5, HBD 2, PSA 104.45, QED 0.57
Compound (SMILES): CCN1c2ncc(CCc3ccc(N)cc3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: PNXAPKQDGACYPK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y188L reverse transcriptase.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 407.91, ALogP 4.25, HBA 5, HBD 1, PSA 75.35, QED 0.52
Compound (SMILES): CC(C)CC(NC(=O)CNCC(Cc1ccccc1)c1ccccc1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: JMCSMHDKXZIFQR-VKTRECPLSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of Caspase-6
Measurement: IC50 = 589 nM (pChEMBL 6.230000019073486)
Descriptors: MW 481.59, ALogP 1.88, HBA 6, HBD 4, PSA 116.76, QED 0.34
Compound (SMILES): CC(C)C(NC(=O)CCOc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: CHSCVUZZIURKPY-LYGRKUJNSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of Caspase-6
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 414.46, ALogP 1.5, HBA 6, HBD 3, PSA 113.96, QED 0.56
Compound (SMILES): O=C(Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1)c1ccncc1F
InChIKey: XZIQSOZOLJJMFN-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P84903
Assay: Inhibition of ORAI/STIM1 in thapsigargin treated rat RBL2H3 cells assessed as reduction in store-operated calcium entry after 5 mins by fura-2-AM dye based assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 418.27, ALogP 4.7, HBA 4, HBD 1, PSA 59.81, QED 0.63
Compound (SMILES): O=C(NO)C1CCS(=O)(=O)N1c1ccc(-c2ccccc2)cc1
InChIKey: WEJRAOYHTAOVFY-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human Matrix metalloprotease-9
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 332.38, ALogP 1.77, HBA 4, HBD 2, PSA 86.71, QED 0.66
Compound (SMILES): COc1ccc(-c2ccc(CN3C(C(=O)NO)CCS3(=O)=O)cc2)cc1
InChIKey: RNCWXNOSFWYLTA-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human Matrix metalloprotease-9
Measurement: Ki = 46.7 nM (pChEMBL 7.329999923706055)
Descriptors: MW 376.43, ALogP 1.77, HBA 5, HBD 2, PSA 95.94, QED 0.61
Compound (SMILES): CC(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)C[C@H]1CC(=O)OC1O
InChIKey: CTJZWSVZYAAOKF-DYNVDGSKSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration of compound required against Caspase-3 enzyme compared to acylated dipeptides
Measurement: IC50 = 3470 nM (pChEMBL 5.460000038146973)
Descriptors: MW 363.41, ALogP 2.17, HBA 6, HBD 2, PSA 101.93, QED 0.69
Compound (SMILES): CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)C[C@H]1CC(=O)OC1O
InChIKey: XRRXSTWFJPJINX-XVMZJDAESA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of caspase-1
Measurement: IC50 = 5850 nM (pChEMBL 5.230000019073486)
Descriptors: MW 349.38, ALogP 1.78, HBA 6, HBD 2, PSA 101.93, QED 0.73
Compound (SMILES): CC(C)CC(NC(=O)CNc1cccc(Oc2ccccc2)c1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: LDDAWLZYJRJPPR-VIHQBZHPSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of Caspase-6
Measurement: IC50 = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 455.51, ALogP 2.17, HBA 7, HBD 4, PSA 125.99, QED 0.4
Compound (SMILES): CC(C)C[C@H](Nc1ccccc1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: LAYUGMDWVAZXNL-VORVDWIASA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibitory concentration required against caspase-6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 306.36, ALogP 1.26, HBA 5, HBD 3, PSA 87.66, QED 0.69
Compound (SMILES): CC(C)C[C@H](NC(=O)COc1cccc2cccnc12)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: MAEZMWCQFNXHGN-CJUKTHODSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibitory concentration required against caspase-6
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 415.45, ALogP 0.89, HBA 7, HBD 3, PSA 126.85, QED 0.55
Compound (SMILES): CCN1CC[C@]2(c3cccc(O)c3)Cc3[nH]c(C(N)=O)c(C)c3C[C@H]2C1
InChIKey: QPRHRZPHQFTUAB-YCRPNKLZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Binding affinity against Kappa opioid receptor using [3H]U-69593 radioligand in mouse brain homogenates
Measurement: Ki = 70.4 nM (pChEMBL 7.150000095367432)
Descriptors: MW 353.47, ALogP 2.51, HBA 3, HBD 3, PSA 82.35, QED 0.79
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)c2c(CN3CCOCC3)cccc2C(=O)NO)cc1
InChIKey: WGMQZHYPIKBUML-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of Matrix metalloprotease-13.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 435.5, ALogP 1.47, HBA 7, HBD 2, PSA 108.41, QED 0.5
Compound (SMILES): CC(C)C[C@H](NC(=O)COc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: UVJNVVPTQWFZMT-ASCMOBCVSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory concentration against caspase-8
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 414.46, ALogP 1.5, HBA 6, HBD 3, PSA 113.96, QED 0.56
Compound (SMILES): CN1CCN(Cc2cccc(C(=O)NO)c2N(C)S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CC1
InChIKey: YYZDREAOBMTNAP-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of Matrix metalloprotease-13.
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 545.06, ALogP 3.82, HBA 7, HBD 2, PSA 102.42, QED 0.33
Compound (SMILES): Cc1ccccc1-c1ccc(CN2C(C(=O)NO)CCS2(=O)=O)cc1
InChIKey: QDICWLMZEKDVEQ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human Matrix metalloprotease-9
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 360.44, ALogP 2.07, HBA 4, HBD 2, PSA 86.71, QED 0.65
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(OC)c(OC)cc23)c(Cl)cc1Cl
InChIKey: VPAAYYSCJUHANG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src protein tyrosine kinase
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 404.25, ALogP 5.18, HBA 6, HBD 1, PSA 76.4, QED 0.63
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3ccc(Cl)cc3Cl)c2cc1OC
InChIKey: IUZCVUGIDCZCEQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src Kinase at 1 mM ATP
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 374.23, ALogP 5.17, HBA 5, HBD 1, PSA 67.17, QED 0.68
Compound (SMILES): CCN(CC)Cc1cccc(C(=O)NO)c1N(C)S(=O)(=O)c1ccc(OC)cc1
InChIKey: CNEKWCSJAXATCC-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of Matrix metalloprotease-13.
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 421.52, ALogP 2.48, HBA 6, HBD 2, PSA 99.18, QED 0.48
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC#CCN2CCN(C)CC2)c2c(C)cc(Br)cc2C(=O)NO)cc1
InChIKey: HEYGZWVOCCBCPY-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of Matrix metalloprotease-13.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 565.49, ALogP 2.33, HBA 7, HBD 2, PSA 102.42, QED 0.3
Compound (SMILES): CC(C)C(NC(=O)COc1ccc2ccccc2c1C(=O)O)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: ASGHIPSJIOETFI-YGXOJQJDSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of Caspase-6
Measurement: IC50 = 3610 nM (pChEMBL 5.440000057220459)
Descriptors: MW 444.44, ALogP 0.81, HBA 7, HBD 4, PSA 151.26, QED 0.44
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)c2c(Cn3ccnc3)cccc2C(=O)NO)cc1
InChIKey: AJXYMDJBIXFLCO-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of Matrix metalloprotease-13.
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 416.46, ALogP 1.88, HBA 7, HBD 2, PSA 113.76, QED 0.45
Compound (SMILES): CC(C)C(NC(=O)COc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: LTBPAHIEHDBOIC-ULUNDTCASA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of Caspase-6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.43, ALogP 1.11, HBA 6, HBD 3, PSA 113.96, QED 0.6
Compound (SMILES): COC(=O)C1C2CCC(C2)CC1c1ccc(Cl)c(Cl)c1
InChIKey: FAWYJKWTZBQTRU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q9GJT6
Assay: Inhibition of [3H]WIN-35428 binding to dopamine transporter (DAT) of cynomolgus monkey caudate-putamen
Measurement: IC50 = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 313.22, ALogP 4.69, HBA 2, HBD 0, PSA 26.3, QED 0.74
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)c2c(CN3CCN(C)CC3)cc(-c3ccc4ccccc4c3)cc2C(=O)NO)cc1
InChIKey: QAFRSDWNZLQCBN-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of Matrix metalloprotease-13.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 574.7, ALogP 4.21, HBA 7, HBD 2, PSA 102.42, QED 0.24
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)c2c(CN3CCN(C)CC3)cc(-c3ccc(OC(F)(F)F)cc3)cc2C(=O)NO)cc1
InChIKey: CLPQPSHMBDAYLR-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of Matrix metalloprotease-13.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 608.64, ALogP 3.95, HBA 8, HBD 2, PSA 111.65, QED 0.28
Compound (SMILES): CC(C)C[C@H](NC(=O)COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: XYCUMHUELFVFMY-VHKWFSQNSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibitory concentration required against caspase-6
Measurement: IC50 = 32500 nM (pChEMBL 4.489999771118164)
Descriptors: MW 498.62, ALogP 2.81, HBA 6, HBD 3, PSA 113.96, QED 0.45
Compound (SMILES): CCOC(=O)c1[nH]c2c(c1C)C[C@@]1(c3cccc(O)c3)CCN(CC)C[C@@H]1C2
InChIKey: VLKCMRCQVZUHJH-GAJHUEQPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Binding affinity against Kappa opioid receptor using [3H]U-69593 radioligand in mouse brain homogenates
Measurement: Ki = 169.2 nM (pChEMBL 6.769999980926514)
Descriptors: MW 382.5, ALogP 3.58, HBA 4, HBD 2, PSA 65.56, QED 0.79
Compound (SMILES): CCN1CC[C@]2(c3cccc(O)c3)Cc3c([nH]c(C(=S)N(CC)CC)c3C)C[C@H]2C1
InChIKey: OKEJUUXCJQLBBK-UQBPGWFLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Binding affinity against Kappa opioid receptor using [3H]U-69593 radioligand in mouse brain homogenates
Measurement: Ki = 449 nM (pChEMBL 6.349999904632568)
Descriptors: MW 425.64, ALogP 4.42, HBA 3, HBD 2, PSA 42.5, QED 0.7
Compound (SMILES): CN1CC[C@]2(c3cccc(O)c3)Cc3nc4ccccc4cc3C[C@H]2C1
InChIKey: LEPBHAAYNPPRRA-WMZHIEFXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Binding affinity against Kappa opioid receptor using [3H]U-69593 radioligand in mouse brain homogenates
Measurement: Ki = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 344.46, ALogP 3.93, HBA 3, HBD 1, PSA 36.36, QED 0.73