lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(N2CC[C@H](O)C2)c1
InChIKey: UYNLBQQMXURQEN-QAPCUYQASA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 expressed in CHO cells by cell based assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 487.52, ALogP 3.31, HBA 5, HBD 1, PSA 64.09, QED 0.67
Compound (SMILES): COC(=O)C1CCN(c2cccc(S(=O)(=O)N3CCN(c4ccc(F)cc4C(F)(F)F)C[C@H]3C)c2)C1
InChIKey: WIAOEHXPHMNOKO-TZHYSIJRSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 expressed in CHO cells by cell based assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 529.56, ALogP 3.74, HBA 6, HBD 0, PSA 70.16, QED 0.43
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(N2CCC(C(=O)O)C2)c1
InChIKey: JBRZAADBTXLKHT-AAFJCEBUSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 expressed in CHO cells by cell based assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 515.53, ALogP 3.65, HBA 5, HBD 1, PSA 81.16, QED 0.61
Compound (SMILES): Clc1ccc2cc[nH]c2c1
InChIKey: YTYIMDRWPTUAHP-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at Luc-fused AhR (unknown origin) transcriptional activity expressed in human LS174T cells incubated for 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 151.6, ALogP 2.82, HBA 0, HBD 1, PSA 15.79, QED 0.6
Compound (SMILES): CCSC(=S)SCC(=O)c1ccc(NC(=O)c2cnc3ccccc3c2)cc1
InChIKey: IILRWSXHDDKZBJ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 expressed in HEK293 cells
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 426.59, ALogP 5.44, HBA 6, HBD 1, PSA 59.06, QED 0.42
Compound (SMILES): C=C(C)C(CC)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3C[C@H](OS(=O)(=O)[O-])[C@H]4[C@@H](O)[C@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])C[C@]4(C)C3=CC[C@]12C.[Na+].[Na+].[Na+]
InChIKey: WRVCTOGRYOAJKK-ONTYOIMKSA-K
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition of IL1-induced NF-kappaB P65 activation in human osteoarthritic primary chondrocytes preincubated 2 hrs before addition of IL1 by ELISA
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 714.92, ALogP 4.73, HBA 10, HBD 4, PSA 211.03, QED 0.16
Compound (SMILES): C=C(C)C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3C[C@H](OS(=O)(=O)[O-])[C@H]4[C@@H](O)[C@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])C[C@]4(C)C3=CC[C@]12C)C(C)C.[Na+].[Na+].[Na+]
InChIKey: RMIRLHGEBPUAMB-FNVNRJGISA-K
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition of IL1-induced NF-kappaB P65 activation in human osteoarthritic primary chondrocytes preincubated 2 hrs before addition of IL1 by ELISA
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 728.95, ALogP 4.97, HBA 10, HBD 4, PSA 211.03, QED 0.15
Compound (SMILES): C=C(C)C(C)(C)C(C)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3C[C@H](OS(=O)(=O)[O-])[C@H]4[C@@H](O)[C@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])C[C@]4(C)C3=CC[C@]12C.[Na+].[Na+].[Na+]
InChIKey: IIRZANLTGAKUOO-ILLBXFJWSA-K
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition of IL1-induced NF-kappaB P65 activation in human osteoarthritic primary chondrocytes preincubated 2 hrs before addition of IL1 by ELISA
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 742.97, ALogP 5.36, HBA 10, HBD 4, PSA 211.03, QED 0.15
Compound (SMILES): CC(C)C1(CC[C@@H](C)[C@H]2CC[C@@]3(C)[C@@H]4C[C@H](OS(=O)(=O)[O-])[C@H]5[C@@H](O)[C@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])C[C@]5(C)C4=CC[C@]23C)CC1C.[Na+].[Na+].[Na+]
InChIKey: SWWDUVJNPVYAQV-OKQZLNTMSA-K
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition of IL1-induced NF-kappaB P65 activation in human osteoarthritic primary chondrocytes preincubated 2 hrs before addition of IL1 by ELISA
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 728.95, ALogP 4.81, HBA 10, HBD 4, PSA 211.03, QED 0.17
Compound (SMILES): COc1cc2c3c(c1)-c1c(N)cccc1C[C@H]3N(C)CC2
InChIKey: RHZAGARGKYFZJB-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat 5HT1A receptor expressed in CHO cells
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 280.37, ALogP 3.03, HBA 3, HBD 1, PSA 38.49, QED 0.82
Compound (SMILES): CN1CCc2cc(N)cc3c2[C@H]1Cc1cccc(N)c1-3
InChIKey: SBZULQRCMCHLCL-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat 5HT1A receptor expressed in CHO cells
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 265.36, ALogP 2.6, HBA 3, HBD 2, PSA 55.28, QED 0.72
Compound (SMILES): Cn1cc(N(Cc2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1C(N)=O
InChIKey: IPWPGLALAZAQOF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wild type human recombinant androgen receptor assessed as inhibition of testosterone-induced growth of mouse androgen dependent SC3 cells by WST-1 method
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 350.38, ALogP 3.37, HBA 5, HBD 1, PSA 94.4, QED 0.54
Compound (SMILES): CCN(CC)C(=O)c1cc(N(Cc2ccccc2)c2ccc([N+](=O)[O-])cc2)cn1C
InChIKey: OOKTXTBYOYCHCZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]testosterone from human recombinant androgen receptor T877A mutant expressed in LNCaP cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 406.49, ALogP 4.75, HBA 5, HBD 0, PSA 71.62, QED 0.4
Compound (SMILES): Cn1cc(N(Cc2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1C(=O)N1CCCCC1
InChIKey: FIIHLSUUPYBBJL-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]testosterone from human recombinant androgen receptor T877A mutant expressed in LNCaP cells
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 418.5, ALogP 4.9, HBA 5, HBD 0, PSA 71.62, QED 0.42
Compound (SMILES): CCNCc1ccc(C(=O)Nc2cc(C)n(Cc3cc(Cl)ccc3OCC(C)C)n2)cc1.Cl
InChIKey: PEBLSOSMTMTADL-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity of human PGE2 receptor expressed in CHOK1 cells assessed as inhibition of intracellular calcium mobilisation by FLIPR assay
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 455, ALogP 5.29, HBA 5, HBD 2, PSA 68.18, QED 0.44
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCC[C@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: WAYPCKDSUVRAAV-XYMQPAMNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]endomorphin-2 from mu opioid receptor in Wistar rat brain
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 624.74, ALogP 1.97, HBA 6, HBD 7, PSA 192.43, QED 0.12
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCC[C@@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: WAYPCKDSUVRAAV-ZDHFQYEKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]endomorphin-2 from mu opioid receptor in Wistar rat brain
Measurement: Ki = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 624.74, ALogP 1.97, HBA 6, HBD 7, PSA 192.43, QED 0.12
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCC[C@@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: WAYPCKDSUVRAAV-ZZPXSOBZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]endomorphin-2 from mu opioid receptor in Wistar rat brain
Measurement: Ki = 19.9 nM (pChEMBL 7.699999809265137)
Descriptors: MW 624.74, ALogP 1.97, HBA 6, HBD 7, PSA 192.43, QED 0.12
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCC[C@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: WAYPCKDSUVRAAV-GJIXZQFMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]endomorphin-2 from mu opioid receptor in Wistar rat brain
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 624.74, ALogP 1.97, HBA 6, HBD 7, PSA 192.43, QED 0.12
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCCC[C@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: WCEMFCFLRANOGP-LMHKMPGVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]endomorphin-2 from mu opioid receptor in Wistar rat brain
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 638.77, ALogP 2.36, HBA 6, HBD 7, PSA 192.43, QED 0.12
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: WCEMFCFLRANOGP-AKOOALSVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]endomorphin-2 from mu opioid receptor in Wistar rat brain
Measurement: Ki = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 638.77, ALogP 2.36, HBA 6, HBD 7, PSA 192.43, QED 0.12
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCCC[C@@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: WCEMFCFLRANOGP-JPQUJUHESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]endomorphin-2 from mu opioid receptor in Wistar rat brain
Measurement: Ki = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 638.77, ALogP 2.36, HBA 6, HBD 7, PSA 192.43, QED 0.12
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCC[C@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: WCEMFCFLRANOGP-DRCGAMLMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]endomorphin-2 from mu opioid receptor in Wistar rat brain
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 638.77, ALogP 2.36, HBA 6, HBD 7, PSA 192.43, QED 0.12
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCC[C@@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: ZYJDFOJIXLVUKV-ZIUUJSQJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]endomorphin-2 from mu opioid receptor in Wistar rat brain
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 585.71, ALogP 1.49, HBA 6, HBD 6, PSA 176.64, QED 0.18
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCC[C@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: ZYJDFOJIXLVUKV-ZCCUTQAASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]endomorphin-2 from mu opioid receptor in Wistar rat brain
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 585.71, ALogP 1.49, HBA 6, HBD 6, PSA 176.64, QED 0.18
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCC[C@@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: ZWSMYALLYGLVNZ-IIZANFQQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]endomorphin-2 from mu opioid receptor in Wistar rat brain
Measurement: Ki = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 599.73, ALogP 1.88, HBA 6, HBD 6, PSA 176.64, QED 0.17
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCC[C@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: ZWSMYALLYGLVNZ-MYOTWTRRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]endomorphin-2 from mu opioid receptor in Wistar rat brain
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 599.73, ALogP 1.88, HBA 6, HBD 6, PSA 176.64, QED 0.17
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(N2CCC(C(N)=O)C2)c1
InChIKey: GPAMOCZXZDWHJA-AAFJCEBUSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 expressed in CHO cells by cell based assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 514.55, ALogP 3.06, HBA 5, HBD 1, PSA 86.95, QED 0.62
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(N2CCCC2C(=O)O)c1
InChIKey: POEXHXPXERGIJJ-RBFZIWAESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 expressed in CHO cells by cell based assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 515.53, ALogP 3.8, HBA 5, HBD 1, PSA 81.16, QED 0.61
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(-n2cncn2)c1
InChIKey: ALJLAOVBUJZEDK-CQSZACIVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 expressed in CHO cells by cell based assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 469.46, ALogP 3.32, HBA 6, HBD 0, PSA 71.33, QED 0.55
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(-n2cnnc2)c1
InChIKey: HZRLXFQWJIMSCI-CQSZACIVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 expressed in CHO cells by cell based assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 469.46, ALogP 3.32, HBA 6, HBD 0, PSA 71.33, QED 0.55
Compound (SMILES): Cn1cc(N(Cc2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1C(=O)N1CCc2ccccc21
InChIKey: RRIMNMVKXWBRBE-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wild type human recombinant androgen receptor assessed as inhibition of testosterone-induced growth of mouse androgen dependent SC3 cells by WST-1 method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 452.51, ALogP 5.47, HBA 5, HBD 0, PSA 71.62, QED 0.29
Compound (SMILES): O=C(c1ccc(N(Cc2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1)N1CCCC1
InChIKey: NFFQZQCEWIKZPM-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wild type human recombinant androgen receptor assessed as inhibition of testosterone-induced growth of mouse androgen dependent SC3 cells by WST-1 method
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 401.47, ALogP 5.17, HBA 4, HBD 0, PSA 66.69, QED 0.42
Compound (SMILES): O=C(c1cccc(N(Cc2ccccc2)c2ccc([N+](=O)[O-])cc2)c1)N1CCCC1
InChIKey: CLMJUASNOHCNHM-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wild type human recombinant androgen receptor assessed as inhibition of testosterone-induced growth of mouse androgen dependent SC3 cells by WST-1 method
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 401.47, ALogP 5.17, HBA 4, HBD 0, PSA 66.69, QED 0.42
Compound (SMILES): Cc1cc(NC(=O)c2ccc(CN3CCCC3)cc2)nn1Cc1cc(Cl)ccc1OCC(C)C.Cl
InChIKey: VXXKSIPRKZARTA-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity of human PGE2 receptor expressed in CHOK1 cells assessed as inhibition of intracellular calcium mobilisation by FLIPR assay
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 481.04, ALogP 5.78, HBA 5, HBD 1, PSA 59.39, QED 0.42
Compound (SMILES): c1ccc(OC(C2=NCCN2)c2ccccc2)cc1
InChIKey: OABROWXKGQFLDH-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]RS79948-197 from human recombinant adrenergic alpha2B receptor expressed in CHO cells
Measurement: Ki = 47.86 nM (pChEMBL 7.320000171661377)
Descriptors: MW 252.32, ALogP 2.81, HBA 3, HBD 1, PSA 33.62, QED 0.91
Compound (SMILES): CC(Oc1ccccc1/C=N/O)C1=NCCN1
InChIKey: JDVBCCBWSXJBJH-OVCLIPMQSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]RS79948-197 from human recombinant adrenergic alpha2B receptor expressed in CHO cells
Measurement: Ki = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 233.27, ALogP 1.26, HBA 5, HBD 2, PSA 66.21, QED 0.47
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(-n2ccnc2)c1
InChIKey: OWXLGMVYEVITDZ-OAHLLOKOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 expressed in CHO cells by cell based assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 468.48, ALogP 3.93, HBA 5, HBD 0, PSA 58.44, QED 0.54
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(-n2cccn2)c1
InChIKey: SMCDJPTXKAILPP-OAHLLOKOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 expressed in CHO cells by cell based assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 468.48, ALogP 3.93, HBA 5, HBD 0, PSA 58.44, QED 0.54
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(OC(C)(C)C(=O)O)c1
InChIKey: OHGJDYIYXOTBRB-CQSZACIVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 expressed in CHO cells by cell based assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 504.5, ALogP 3.99, HBA 5, HBD 1, PSA 87.15, QED 0.6
Compound (SMILES): C=C(C)C(O)CC/C(C)=C/Cc1c(O)ccc(C(=O)/C=C/c2ccc(O)cc2)c1O
InChIKey: NCHZAFAGBAEJJJ-BAYITLGHSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 3390 nM (pChEMBL 5.46999979019165)
Descriptors: MW 408.49, ALogP 4.91, HBA 5, HBD 4, PSA 97.99, QED 0.27
Compound (SMILES): CC(C)=CCC/C(C)=C/Cc1c(O)ccc(C(=O)/C=C/c2ccc(O)cc2)c1O
InChIKey: LRSMBOSQWGHYCW-MDGZPELGSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 392.5, ALogP 5.93, HBA 4, HBD 3, PSA 77.76, QED 0.3
Compound (SMILES): CC(C)C(Nc1ccccc1)C(=O)N1CCCCN1C#N
InChIKey: RSZBUQVRCRNXMR-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L
Measurement: IC50 = 625 nM (pChEMBL 6.199999809265137)
Descriptors: MW 286.38, ALogP 2.44, HBA 4, HBD 1, PSA 59.37, QED 0.86
Compound (SMILES): CC(C)C(Nc1ccc(Cl)cc1)C(=O)N1CCCCN1C#N
InChIKey: BKMARWROUWRNAF-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 320.82, ALogP 3.1, HBA 4, HBD 1, PSA 59.37, QED 0.87
Compound (SMILES): CC(C)C(Nc1cccc(Cl)c1)C(=O)N1CCCCN1C#N
InChIKey: UJHQYDKTGZAAFX-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 320.82, ALogP 3.1, HBA 4, HBD 1, PSA 59.37, QED 0.87
Compound (SMILES): CC(C)C(Nc1cccc(C(F)(F)F)c1)C(=O)N1CCCCN1C#N
InChIKey: MANOSMRLHJERON-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 354.38, ALogP 3.46, HBA 4, HBD 1, PSA 59.37, QED 0.84
Compound (SMILES): c1cc(N2CCN([C@H]3CC[C@@H](c4c[nH]c5ccccc54)CC3)CC2)c2cc[nH]c2c1
InChIKey: PKKXQKIYTJVFFJ-BGYRXZFFSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 398.55, ALogP 5.5, HBA 2, HBD 2, PSA 38.06, QED 0.48
Compound (SMILES): Cc1cc(NC(=O)c2ccc(C3CCCN3)cc2)nn1Cc1cc(Cl)ccc1OCC(C)C.Cl
InChIKey: NGJMHONNYGXUAA-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity of human PGE2 receptor expressed in CHOK1 cells assessed as inhibition of intracellular calcium mobilisation by FLIPR assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 467.01, ALogP 5.6, HBA 5, HBD 2, PSA 68.18, QED 0.45
Compound (SMILES): Cc1cc(NC(=O)c2ccc3c(c2)CCNC3)nn1Cc1cc(Cl)ccc1OCC(C)C.Cl
InChIKey: KCCMIJITMCEGSO-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity of human PGE2 receptor expressed in CHOK1 cells assessed as inhibition of intracellular calcium mobilisation by FLIPR assay
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 452.99, ALogP 4.83, HBA 5, HBD 2, PSA 68.18, QED 0.54
Compound (SMILES): CC(C)(C)CCn1c(Cc2ccc(Cl)cc2)cc2cnc(C#N)nc21
InChIKey: YUICXLFAQWTQHG-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K by fluorescence assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 352.87, ALogP 4.98, HBA 4, HBD 0, PSA 54.5, QED 0.66
Compound (SMILES): CC(C)(C)CCCn1c(Cc2ccc(Cl)cc2)cc2cnc(C#N)nc21
InChIKey: PHDAPWSITYILFC-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K by fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 366.9, ALogP 5.37, HBA 4, HBD 0, PSA 54.5, QED 0.61
Compound (SMILES): N#Cc1ncc2cc(Cc3ccc(Cl)cc3)n(CC3CCCCC3)c2n1
InChIKey: ZMGKSZRPSXSLQP-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K by fluorescence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 364.88, ALogP 5.13, HBA 4, HBD 0, PSA 54.5, QED 0.64
Compound (SMILES): N#Cc1ncc2cc(Cc3ccc(Cl)cc3)n(CCC3CCCCC3)c2n1
InChIKey: FTEBHYTXXKJNBZ-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K by fluorescence assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 378.91, ALogP 5.52, HBA 4, HBD 0, PSA 54.5, QED 0.59
Compound (SMILES): N#Cc1ncc2cc(Cc3ccc(Cl)cc3)n(CCCC3CCCCC3)c2n1
InChIKey: YWMLMYKWRUODJF-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 392.93, ALogP 5.91, HBA 4, HBD 0, PSA 54.5, QED 0.52
Compound (SMILES): CO/N=C/c1ccccc1OC(C)C1=NCCN1
InChIKey: YTQHOBJMFUQZEK-CXUHLZMHSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]RS79948-197 from human recombinant adrenergic alpha2B receptor expressed in CHO cells
Measurement: Ki = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 247.3, ALogP 1.44, HBA 5, HBD 1, PSA 55.21, QED 0.63
Compound (SMILES): CCO/N=C/c1ccccc1OC(C)C1=NCCN1
InChIKey: BVWLLEDYRCHASI-LICLKQGHSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]RS79948-197 from human recombinant adrenergic alpha2B receptor expressed in CHO cells
Measurement: Ki = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 261.32, ALogP 1.83, HBA 5, HBD 1, PSA 55.21, QED 0.63
Compound (SMILES): CC(Oc1ccccc1/C=N/OCc1ccccc1)C1=NCCN1
InChIKey: KUWSYGHOSHDWCB-LPYMAVHISA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]RS79948-197 from human recombinant adrenergic alpha2B receptor expressed in CHO cells
Measurement: Ki = 870.96 nM (pChEMBL 6.059999942779541)
Descriptors: MW 323.4, ALogP 3.01, HBA 5, HBD 1, PSA 55.21, QED 0.63
Compound (SMILES): C=CCc1ccccc1OC(C)C1=NCCN1
InChIKey: MNMDMCKHXVHLAW-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]RS79948-197 from human recombinant adrenergic alpha2B receptor expressed in CHO cells
Measurement: Ki = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 230.31, ALogP 2.18, HBA 3, HBD 1, PSA 33.62, QED 0.79
Compound (SMILES): CC(Oc1ccccc1C1CCCC1)C1=NCCN1
InChIKey: WIQCERUTOBWUOL-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]RS79948-197 from human recombinant adrenergic alpha2B receptor expressed in CHO cells
Measurement: Ki = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 258.36, ALogP 3.11, HBA 3, HBD 1, PSA 33.62, QED 0.9
Compound (SMILES): CC(Oc1ccccc1C1CCCCC1)C1=NCCN1
InChIKey: RIMQFOFQYZBTDB-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]RS79948-197 from human recombinant adrenergic alpha2B receptor expressed in CHO cells
Measurement: Ki = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 272.39, ALogP 3.5, HBA 3, HBD 1, PSA 33.62, QED 0.91
Compound (SMILES): c1ccc(-c2ccccc2OC(C2=NCCN2)c2ccccc2)cc1
InChIKey: XXOSLSPHUHLICG-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]RS79948-197 from human recombinant adrenergic alpha2B receptor expressed in CHO cells
Measurement: Ki = 954.99 nM (pChEMBL 6.019999980926514)
Descriptors: MW 328.42, ALogP 4.48, HBA 3, HBD 1, PSA 33.62, QED 0.75
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2O
InChIKey: PMXMIIMHBWHSKN-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of fast sodium current (INa) in Chinese Hamster Ovary (CHO) K1 cells transfected with human Nav1.5 measured using IonWorks Quattro automated patch clamp platform
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 426.49, ALogP 3.08, HBA 7, HBD 1, PSA 84.39, QED 0.69
Compound (SMILES): COc1cc(O)c(CC=C(C)C)c2c1C(=O)CC(c1ccc(O)cc1)O2
InChIKey: YKGCBLWILMDSAV-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Estrogenic activity at estrogen receptor alpha in human Ishikawa cells assessed as induction of alkaline phosphatase activity using p-Nitrophenol phosphate as substrate pretreated for 96 hrs followed by substrate addition measured every 15 secs by scanning spectrophotometric analysis
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 354.4, ALogP 4.32, HBA 5, HBD 2, PSA 75.99, QED 0.8
Compound (SMILES): CC(C)C(Nc1cccc(C#N)c1)C(=O)N1CCCCN1C#N
InChIKey: VCOJPMHZVSQSKW-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 311.39, ALogP 2.32, HBA 5, HBD 1, PSA 83.16, QED 0.86
Compound (SMILES): Cc1cccc(NC(C(=O)N2CCCCN2C#N)C(C)C)c1
InChIKey: OCNRYIRRTPOMKW-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L
Measurement: IC50 = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 300.41, ALogP 2.75, HBA 4, HBD 1, PSA 59.37, QED 0.87
Compound (SMILES): CC(C)C(NC(=O)OC(C)(C)C)C(=O)N1CCCCN1C#N
InChIKey: ZEXMBYOEZWSCKY-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 310.4, ALogP 1.86, HBA 5, HBD 1, PSA 85.67, QED 0.8
Compound (SMILES): CC(C)C(NC(=O)OCc1ccccc1)C(=O)N1CCCCN1C#N
InChIKey: OCAFABUKPVDIBK-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 344.42, ALogP 2.26, HBA 5, HBD 1, PSA 85.67, QED 0.83
Compound (SMILES): CNCc1ccccc1Cc1ccc(Cl)c(Cl)c1
InChIKey: TYVFKNAUSZXXJC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA reuptake at human dopamine transporter expressed in HEK293 cells
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 280.2, ALogP 4.3, HBA 1, HBD 1, PSA 12.03, QED 0.88
Compound (SMILES): CN(C)Cc1ccccc1Cc1ccc(Cl)c(Cl)c1
InChIKey: RVVDMQMBQDIWKD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA reuptake at human dopamine transporter expressed in HEK293 cells
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 294.23, ALogP 4.65, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): c1cc(N2CCN([C@H]3CC[C@H](c4c[nH]c5ccccc54)CC3)CC2)c2cc[nH]c2c1
InChIKey: PKKXQKIYTJVFFJ-MXVIHJGJSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 398.55, ALogP 5.5, HBA 2, HBD 2, PSA 38.06, QED 0.48
Compound (SMILES): Cn1cc([C@H]2CC[C@@H](N3CCN(c4cccc5[nH]ccc45)CC3)CC2)c2cc(F)ccc21
InChIKey: BKCXSHHVYOXEJX-TYKWCNGQSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 430.57, ALogP 5.65, HBA 3, HBD 1, PSA 27.2, QED 0.45
Compound (SMILES): Cn1cc([C@H]2CC[C@H](N3CCN(c4cccc5[nH]ccc45)CC3)CC2)c2cc(F)ccc21
InChIKey: BKCXSHHVYOXEJX-XUTJKUGGSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 430.57, ALogP 5.65, HBA 3, HBD 1, PSA 27.2, QED 0.45
Compound (SMILES): Fc1ccc2c(c1)[nH]cc2[C@H]1CC[C@@H](N2CCN(c3cccc4[nH]ccc34)CC2)CC1
InChIKey: AAURBPVIEGZGKT-PUZFROQSSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 33.5 nM (pChEMBL 7.46999979019165)
Descriptors: MW 416.54, ALogP 5.64, HBA 2, HBD 2, PSA 38.06, QED 0.45
Compound (SMILES): Cc1cccc(-c2[nH]c(Cc3cccc(C(N)=O)c3)nc2-c2ccc3nccnc3c2)n1
InChIKey: RYKSGWSKILPDDY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha MAPK expressed in Escherichia coli by radioisotopic protein kinase assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 420.48, ALogP 4.08, HBA 5, HBD 2, PSA 110.44, QED 0.45
Compound (SMILES): CCN1CCc2ccc(C(=O)Nc3cc(C)n(Cc4cc(Cl)ccc4OCC(C)C)n3)cc2CC1.Cl
InChIKey: HAYLNGRHTWPVIX-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity of human PGE2 receptor expressed in CHOK1 cells assessed as inhibition of intracellular calcium mobilisation by FLIPR assay
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 495.07, ALogP 5.6, HBA 5, HBD 1, PSA 59.39, QED 0.44
Compound (SMILES): N#Cc1ncc2cc(Cc3ccc(Cl)cc3)n(CCC3CCCC3)c2n1
InChIKey: MTVNDTARQDTHDY-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K by fluorescence assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 364.88, ALogP 5.13, HBA 4, HBD 0, PSA 54.5, QED 0.63
Compound (SMILES): N#Cc1ncc2cc(Cc3ccc(Cl)cc3)n(CCC3CCCCCC3)c2n1
InChIKey: GNUIBNJYDZYURK-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 392.93, ALogP 5.91, HBA 4, HBD 0, PSA 54.5, QED 0.51
Compound (SMILES): N#Cc1ncc2cc(Cc3ccc(Cl)cc3)n(CCC3CCCCCCC3)c2n1
InChIKey: SKABQRUBNPTKTK-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 406.96, ALogP 6.3, HBA 4, HBD 0, PSA 54.5, QED 0.5
Compound (SMILES): N#Cc1ncc2cc(Cc3ccc(Cl)cc3)n(CCc3ccccc3)c2n1
InChIKey: FNKYIUJUGBJYQM-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K by fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 372.86, ALogP 4.79, HBA 4, HBD 0, PSA 54.5, QED 0.51
Compound (SMILES): N#Cc1ncc2cc(Cc3ccc(Cl)cc3)n(CCc3ccc(Cl)cc3)c2n1
InChIKey: BJARUCXSUFPSCE-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 407.3, ALogP 5.44, HBA 4, HBD 0, PSA 54.5, QED 0.44
Compound (SMILES): CN1CCc2cc(-c3ccccc3)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChIKey: NJWHLJABYCIZPL-LJQANCHMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Agonist activity at rat dopamine D2short receptor expressed in CHO-K1 cells assessed as stimulation of [35S]GTPgammaS binding by liquid scintillation counting
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 343.43, ALogP 4.52, HBA 3, HBD 2, PSA 43.7, QED 0.64
Compound (SMILES): CN1CCc2cc(-c3ccc(O)cc3)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChIKey: IEYKUJATGFZIHM-LJQANCHMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Agonist activity at rat dopamine D2short receptor expressed in CHO-K1 cells assessed as stimulation of [35S]GTPgammaS binding by liquid scintillation counting
Measurement: EC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 359.43, ALogP 4.22, HBA 4, HBD 3, PSA 63.93, QED 0.57
Compound (SMILES): CCOc1cc2c3c(c1)-c1c(ccc(O)c1O)C[C@H]3N(C)CC2
InChIKey: AQIUGBDBNRZYIA-OAHLLOKOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61616
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in mouse Ltk- fibroblast cells
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 311.38, ALogP 3.25, HBA 4, HBD 2, PSA 52.93, QED 0.84
Compound (SMILES): CCCOc1cc2c3c(c1)-c1c(ccc(O)c1O)C[C@H]3N(C)CC2
InChIKey: BCZNYILKVXTJOI-MRXNPFEDSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61616
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in mouse Ltk- fibroblast cells
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 325.41, ALogP 3.64, HBA 4, HBD 2, PSA 52.93, QED 0.85
Compound (SMILES): CCCCOc1cc2c3c(c1)-c1c(ccc(O)c1O)C[C@H]3N(C)CC2
InChIKey: BYGOBYFAXDOLTN-QGZVFWFLSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61616
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in mouse Ltk- fibroblast cells
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 339.44, ALogP 4.03, HBA 4, HBD 2, PSA 52.93, QED 0.65
Compound (SMILES): CN1CCc2cc(OCCO)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChIKey: MLSWBRKIYGJEGT-OAHLLOKOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61616
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in mouse Ltk- fibroblast cells
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 327.38, ALogP 2.22, HBA 5, HBD 3, PSA 73.16, QED 0.75
Compound (SMILES): CN1CCc2cc(OCCOCCO)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChIKey: LUIRUBNQVJTQKP-QGZVFWFLSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61616
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in mouse Ltk- fibroblast cells
Measurement: Ki = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 371.43, ALogP 2.24, HBA 6, HBD 3, PSA 82.39, QED 0.53
Compound (SMILES): CN1CCc2cc(OCCOc3cc4c5c(c3)-c3c(ccc(O)c3O)C[C@H]5N(C)CC4)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChIKey: KWKONXOZQQYOJW-VSGBNLITSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61616
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in mouse Ltk- fibroblast cells
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 592.69, ALogP 5.47, HBA 8, HBD 4, PSA 105.86, QED 0.18
Compound (SMILES): CN1CCc2cc(OCCOCCOc3cc4c5c(c3)-c3c(ccc(O)c3O)C[C@H]5N(C)CC4)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChIKey: GJLNFWNMAQBYPC-LOYHVIPDSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61616
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in mouse Ltk- fibroblast cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 636.75, ALogP 5.49, HBA 9, HBD 4, PSA 115.09, QED 0.15
Compound (SMILES): CCCCCc1cc2c(c(O)c1C(=O)O)[C@@H]1C=C(C)CC[C@H]1C(C)(C)O2
InChIKey: UCONUSSAWGCZMV-HZPDHXFCSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain membranes using [14C]-AEA as substrate measured after 30 mins by scintillation counting method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 358.48, ALogP 5.43, HBA 3, HBD 2, PSA 66.76, QED 0.54
Compound (SMILES): CC1=C2C(=CO[C@H](C)[C@H]2C)C(O)=C(C(=O)O)C1=O
InChIKey: CQIUKKVOEOPUDV-IYSWYEEDSA-N
Target: Organic anion transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCC7
Assay: TP_TRANSPORTER: inhibition of Ochratoxin A uptake in OAT3-expressing S2 cells
Measurement: Ki = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 250.25, ALogP 1.72, HBA 4, HBD 2, PSA 83.83, QED 0.69
Compound (SMILES): O=C(Nc1ncc(F)s1)[C@H](CC1CCOCC1)c1ccc(S(=O)(=O)C2CC2)cc1
InChIKey: DBMFNEZMJWKKPU-QGZVFWFLSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase using 6.5 mM glucose by spectrophotometry
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 438.55, ALogP 3.76, HBA 6, HBD 1, PSA 85.36, QED 0.71
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)CN[C@H]1[C@@H]2CN(c3nc4ccccc4s3)C[C@@H]21
InChIKey: DMZNDCVSESDXQQ-BNIMDDLWSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 385.47, ALogP 1.78, HBA 6, HBD 1, PSA 72.26, QED 0.87
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)CN[C@H]1[C@@H]2CN(c3nc4ccccc4o3)C[C@@H]21
InChIKey: HUTVRUWGJZIBLI-BNIMDDLWSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of PPCE
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.4, ALogP 1.31, HBA 6, HBD 1, PSA 85.4, QED 0.87
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)CN[C@H]1[C@@H]2CN(c3ccccn3)C[C@@H]21
InChIKey: SGZSKDAIMPUTKY-CKENWRIRSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 837 nM (pChEMBL 6.079999923706055)
Descriptors: MW 329.38, ALogP 0.57, HBA 5, HBD 1, PSA 72.26, QED 0.87
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)CN[C@H]1[C@@H]2CN(c3ccc(Cl)cn3)C[C@@H]21
InChIKey: UGAJFBJKPIYEMY-CKENWRIRSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 2375 nM (pChEMBL 5.619999885559082)
Descriptors: MW 363.82, ALogP 1.22, HBA 5, HBD 1, PSA 72.26, QED 0.87
Compound (SMILES): CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(nc6cc(C)ccn65)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
InChIKey: NZCRJKRKKOLAOJ-XRCRFVBUSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 785.89, ALogP 6.16, HBA 13, HBD 5, PSA 198.38, QED 0.11
Compound (SMILES): O=C1CCCN1C1CCN(CCOc2ccc(Oc3nc4ccccc4s3)cc2)CC1
InChIKey: OAUXHFPOFOZZLZ-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4H in human whole blood assessed as decrease in LTB4 production
Measurement: IC50 = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 437.57, ALogP 4.55, HBA 6, HBD 0, PSA 54.9, QED 0.54
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)CN[C@H]1[C@@H]2CN(c3ccc([N+](=O)[O-])cn3)C[C@@H]21
InChIKey: FKRMMWVMZKHKIJ-MXJLERKLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human plasma DPP4
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 374.38, ALogP 0.48, HBA 7, HBD 1, PSA 115.4, QED 0.59
Compound (SMILES): C[C@H](CCC(=O)O)C[C@H](C)C[C@H](C)C(=O)/C=C(\O)[C@H](C)C[C@H](C)C/C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)C[C@@H]1CC[C@@](C)([C@H]2CC[C@@](C)([C@@H](C)O)O2)O1
InChIKey: PGHMRUGBZOYCAA-ADZNBVRBSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 709.02, ALogP 7.8, HBA 8, HBD 5, PSA 153.75, QED 0.04
Compound (SMILES): CCCc1nc2c(N)nc3ccccc3c2s1
InChIKey: NFYMGJSUKCDVJR-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human cryopreserved PBMC assessed as induction of IFNalpha production measured after 24 hrs
Measurement: EC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 243.33, ALogP 3.38, HBA 4, HBD 1, PSA 51.8, QED 0.75
Compound (SMILES): COc1cc2c3c(c1)-c1ccccc1C[C@H]3N(C)CC2
InChIKey: UVNXQKRQDGRTSE-QGZVFWFLSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from Serotonin 5-HT1A receptor in rat corpus striatum
Measurement: Ki = 2660 nM (pChEMBL 5.579999923706055)
Descriptors: MW 265.36, ALogP 3.45, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): CCCN1CCc2cc(OC)cc3c2[C@H]1Cc1ccccc1-3
InChIKey: MWRWFSJANWAIKQ-LJQANCHMSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from Serotonin 5-HT1A receptor in rat corpus striatum
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 293.41, ALogP 4.23, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): CCOc1cccc2c1-c1cc(O)cc3c1[C@@H](C2)N(C)CC3
InChIKey: XGQXLURNIMYBEA-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from Serotonin 5-HT1A receptor in rat corpus striatum
Measurement: Ki = 432 nM (pChEMBL 6.369999885559082)
Descriptors: MW 295.38, ALogP 3.54, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): CN1CCc2cc(O)cc3c2[C@H]1Cc1cccc(OCCO)c1-3
InChIKey: FMNUYUVZQXAOTK-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from Serotonin 5-HT1A receptor in rat corpus striatum
Measurement: Ki = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 311.38, ALogP 2.52, HBA 4, HBD 2, PSA 52.93, QED 0.91
Compound (SMILES): O=C1CCCCN1C1CCN(CCOc2ccc(Oc3nc4ccccc4s3)cc2)CC1
InChIKey: PCDBONUTTZAAAS-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Mus musculus
UniProt: P24527
Assay: Inhibition of leukotriene A4 hydrolase activity in CD1 mouse whole blood assessed as A-23187-stimulated LTB4 production after 15 mins by enzyme immunoassay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 451.59, ALogP 4.94, HBA 6, HBD 0, PSA 54.9, QED 0.51
Compound (SMILES): O=C1OCCN1C1CCN(CCOc2ccc(Oc3nc4ccccc4s3)cc2)CC1
InChIKey: WJHNHOUMKXMLGR-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Mus musculus
UniProt: P24527
Assay: Inhibition of leukotriene A4 hydrolase activity in CD1 mouse whole blood assessed as A-23187-stimulated LTB4 production after 15 mins by enzyme immunoassay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 439.54, ALogP 4.38, HBA 7, HBD 0, PSA 64.13, QED 0.54
Compound (SMILES): c1ccc2sc(Oc3ccc(CCN4CCCCC4)cc3)nc2c1
InChIKey: DHHMVJVCMLXZBO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG potassium channel expressed in HEK293 cell membrane
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 338.48, ALogP 5.12, HBA 4, HBD 0, PSA 25.36, QED 0.65
Compound (SMILES): OC1CCN(CCc2ccc(Oc3nc4ccccc4s3)cc2)CC1
InChIKey: HHJAPVOVRQGCFN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG potassium channel expressed in HEK293 cell membrane
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 354.48, ALogP 4.09, HBA 5, HBD 1, PSA 45.59, QED 0.75
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)CN[C@H]1[C@@H]2CN(c3ccc(C(F)(F)F)cn3)C[C@@H]21
InChIKey: NWOVIJPASPWBSP-CKENWRIRSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of PPCE
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 397.38, ALogP 1.59, HBA 5, HBD 1, PSA 72.26, QED 0.78
Compound (SMILES): N#Cc1ccc(N2C[C@@H]3[C@H](C2)[C@H]3NCC(=O)N2C[C@@H](F)C[C@H]2C#N)nc1
InChIKey: CHHIZIRVLVBGFB-YUYGLALOSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 354.39, ALogP 0.44, HBA 6, HBD 1, PSA 96.05, QED 0.84
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)CN[C@H]1[C@@H]2CN(c3ncccc3[N+](=O)[O-])C[C@@H]21
InChIKey: MOTWXMLKPRYXNR-VGBQHSPPSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 374.38, ALogP 0.48, HBA 7, HBD 1, PSA 115.4, QED 0.59
Compound (SMILES): N#Cc1cccnc1N1C[C@@H]2[C@H](C1)[C@H]2NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: AEXGTOIVMLLERR-NBFUAULTSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 354.39, ALogP 0.44, HBA 6, HBD 1, PSA 96.05, QED 0.84
Compound (SMILES): O=C1CCCN1C1CCN(CCc2ccc(Oc3nc4ccccc4s3)cc2)CC1
InChIKey: GIYCUMSDCASBAI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG potassium channel expressed in HEK293 cell membrane
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 421.57, ALogP 4.72, HBA 5, HBD 0, PSA 45.67, QED 0.58
Compound (SMILES): O=C1OCCN1C1CCN(CCc2ccc(Oc3nc4ccccc4s3)cc2)CC1
InChIKey: RUPCCWFCAYKMFK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG potassium channel expressed in HEK293 cell membrane
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 423.54, ALogP 4.55, HBA 6, HBD 0, PSA 54.9, QED 0.58