lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(-c2c(-c3ccc(S(N)(=O)=O)cc3)ccc(F)c2F)ccc1Cl
InChIKey: BVQAEEMZQBCHCW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Binding affinity for Prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 3.02 nM (pChEMBL 8.520000457763672)
Descriptors: MW 393.84, ALogP 4.91, HBA 2, HBD 1, PSA 60.16, QED 0.69
Compound (SMILES): CC(C)OC(=O)CCC/C=C/C[C@@H]1[C@@H](/C=C/C(O)COc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O
InChIKey: MKPLKVHSHYCHOC-ZRUANHCFSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Efficacy for stimulation of prostanoid FP receptor-linked phosphoinositide turnover in Swiss 3T3 mouse fibroblast cells
Measurement: EC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 500.55, ALogP 4.43, HBA 6, HBD 3, PSA 96.22, QED 0.22
Compound (SMILES): O=C(CCc1ccc(O)c(O)c1)N[C@@H](CC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIKey: SNEUAEKNRYBOTP-QFIPXVFZSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibitory activity against human Acyl-CoA:cholesterol acyltransferase-2
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 477.51, ALogP 3.39, HBA 7, HBD 3, PSA 122.16, QED 0.29
Compound (SMILES): Cn1c(NCCN(CCO)CCCc2ccc([N+](=O)[O-])cc2)cc(=O)n(C)c1=O
InChIKey: OEBPANQZQGQPHF-UHFFFAOYSA-N
Target: Multidrug and toxin extrusion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96FL8
Assay: Inhibition of human MATE1-mediated [14]-metformin uptake expressed in HEK293 cells after 1.5 mins by scintillation counting analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 405.46, ALogP 0.33, HBA 9, HBD 2, PSA 122.64, QED 0.41
Compound (SMILES): Oc1ccc(-c2cc3cc(O)cc(Cl)c3o2)cc1
InChIKey: OCILFYQUCSGLEE-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for human Estrogen receptor alpha
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 260.68, ALogP 4.16, HBA 3, HBD 2, PSA 53.6, QED 0.69
Compound (SMILES): Cc1cc(O)cc2cc(-c3ccc(O)cc3)oc12
InChIKey: FUWUZPRNKPGRGX-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for human Estrogen receptor alpha
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 240.26, ALogP 3.82, HBA 3, HBD 2, PSA 53.6, QED 0.68
Compound (SMILES): CS(=O)(=O)Nc1cccc(NC(=O)CN2CCN(C(=O)C[C@@H](N)Cc3ccccc3)C(Cc3ccccc3)C2)c1
InChIKey: KGJULGSPFQYBAN-ALLRNTDFSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against quiescent cell proline peptidase
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 563.72, ALogP 2.71, HBA 6, HBD 3, PSA 124.84, QED 0.33
Compound (SMILES): CS(=O)(=O)Nc1cccc(NC(=O)CN2CCN(C(=O)C[C@@H](N)Cc3ccc(F)c(F)c3)C(Cc3ccccc3)C2)c1
InChIKey: PUKARVRQDSPFPB-ZZHFZYNASA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against quiescent cell proline peptidase
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 599.7, ALogP 2.99, HBA 6, HBD 3, PSA 124.84, QED 0.31
Compound (SMILES): CCCCCCCN(CC)CCCCc1ccc([N+](=O)[O-])cc1
InChIKey: YTYATOMQOOFRNA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibitory concentration against IKr potassium channel
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 320.48, ALogP 5.21, HBA 3, HBD 0, PSA 46.38, QED 0.28
Compound (SMILES): O=C(O)c1cccc(N2C(=O)/C(=C/c3ccc(F)cc3)SC2=S)c1
InChIKey: KZPMAUJRJISOLI-ZSOIEALJSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: In vitro inhibitory concentration against VH1-related (VHR) phosphatase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 359.4, ALogP 3.93, HBA 4, HBD 1, PSA 57.61, QED 0.66
Compound (SMILES): Cn1nc(-c2ccc(Cl)c(S(N)(=O)=O)c2)s/c1=N\C1CCCCC1
InChIKey: WLORUJFAFMCLAI-SDXDJHTJSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human Phosphodiesterase 4D3 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 386.93, ALogP 2.68, HBA 6, HBD 1, PSA 90.34, QED 0.88
Compound (SMILES): N#CCc1cc(O)c(Cl)c2cc(-c3ccc(O)cc3)oc12
InChIKey: WDIBEWPLYCGEAL-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for human Estrogen receptor alpha
Measurement: IC50 = 625 nM (pChEMBL 6.199999809265137)
Descriptors: MW 299.71, ALogP 4.23, HBA 4, HBD 2, PSA 77.39, QED 0.74
Compound (SMILES): CC(=O)c1cc(O)cc2cc(-c3ccc(O)cc3)oc12
InChIKey: QIPCVTBKOSBJFB-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for human Estrogen receptor alpha
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 268.27, ALogP 3.71, HBA 4, HBD 2, PSA 70.67, QED 0.69
Compound (SMILES): CCCCCCCCCCCCCCN1CCC(C(O)P(=O)(O)O)C1
InChIKey: ZEIHEVGZGIEZLO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 2 expressed on CHO cell membranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 377.51, ALogP 4.51, HBA 3, HBD 3, PSA 81, QED 0.29
Compound (SMILES): Cc1ccc(-c2c(-c3ccc(S(N)(=O)=O)cc3)ccc(F)c2F)cc1C
InChIKey: DNGDINHKWZIPCA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Binding affinity for Prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 373.42, ALogP 4.56, HBA 2, HBD 1, PSA 60.16, QED 0.73
Compound (SMILES): CCNS(=O)(=O)c1cc(-c2nn(C)/c(=N/C3CCCCC3)s2)ccc1Cl
InChIKey: LKHKGUJZRJJYTR-JZJYNLBNSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human Phosphodiesterase 4D3 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 5840 nM (pChEMBL 5.230000019073486)
Descriptors: MW 414.98, ALogP 3.33, HBA 6, HBD 1, PSA 76.35, QED 0.81
Compound (SMILES): CCCCCCCCCCCCCCN1CCC(O)(P(=O)(O)O)C1
InChIKey: VYEUIGPXJOJLRN-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 2 expressed on CHO cell membranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 363.48, ALogP 4.26, HBA 3, HBD 3, PSA 81, QED 0.32
Compound (SMILES): CC(C)OC(=O)CCC/C=C/C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O
InChIKey: GGXICVAJURFBLW-RDSJPUOVSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Efficacy for stimulation of prostanoid FP receptor-linked phosphoinositide turnover in Swiss 3T3 mouse fibroblast cells
Measurement: EC50 = 34.4 nM (pChEMBL 7.460000038146973)
Descriptors: MW 432.6, ALogP 4.19, HBA 5, HBD 3, PSA 86.99, QED 0.25
Compound (SMILES): COc1cc(O)c(Cl)c2cc(-c3ccc(O)cc3)oc12
InChIKey: LBHMZZJMZZTTAJ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for human Estrogen receptor alpha
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 290.7, ALogP 4.17, HBA 4, HBD 2, PSA 62.83, QED 0.74
Compound (SMILES): CS(=O)(=O)Nc1cccc(NC(=O)CN2CCN(C(=O)C[C@H](N)Cc3ccccc3F)C(Cc3ccccc3)C2)c1
InChIKey: GBBBKJDYCNYZCS-DXDQHDRFSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against quiescent cell proline peptidase
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 581.71, ALogP 2.85, HBA 6, HBD 3, PSA 124.84, QED 0.32
Compound (SMILES): O=C(O)c1cccc(N2C(=O)/C(=C/c3ccc([N+](=O)[O-])cc3)SC2=S)c1
InChIKey: UWFQYCKTRNOFEF-ZSOIEALJSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: In vitro inhibitory concentration against VH1-related (VHR) phosphatase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 386.41, ALogP 3.7, HBA 6, HBD 1, PSA 100.75, QED 0.37
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc(F)c(F)c2-c2ccc3c(c2)OCCO3)cc1
InChIKey: JKHHUOVVMIFTNS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Binding affinity for Prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 32.36 nM (pChEMBL 7.489999771118164)
Descriptors: MW 403.41, ALogP 3.72, HBA 4, HBD 1, PSA 78.62, QED 0.72
Compound (SMILES): COc1cc(O)c(C#N)c2cc(-c3ccc(O)cc3)oc12
InChIKey: QHWZUEKEQMHGGA-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for human Estrogen receptor alpha
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 281.27, ALogP 3.39, HBA 5, HBD 2, PSA 86.62, QED 0.75
Compound (SMILES): N#CCc1cc(O)cc2cc(-c3ccc(O)c(F)c3)oc12
InChIKey: FDDPFAVJBCQYPL-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for human Estrogen receptor alpha
Measurement: IC50 = 1056 nM (pChEMBL 5.980000019073486)
Descriptors: MW 283.26, ALogP 3.72, HBA 4, HBD 2, PSA 77.39, QED 0.75
Compound (SMILES): N#CCc1cc(O)c(Br)c2cc(-c3ccc(O)cc3)oc12
InChIKey: DYCMZYQVOASJOH-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for human Estrogen receptor alpha
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 344.16, ALogP 4.34, HBA 4, HBD 2, PSA 77.39, QED 0.72
Compound (SMILES): CCCCCCCCCCCCCC1CCCCN1CCCP(=O)(O)O
InChIKey: UBEBIMAOSJLCDX-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 1 expressed on CHO cell membranes
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 389.56, ALogP 6.11, HBA 2, HBD 2, PSA 60.77, QED 0.25
Compound (SMILES): CN(C)CCNC(=O)c1ccc(-c2nn(C)/c(=N/C3CCCCC3)s2)cc1
InChIKey: SZNZUZROGZEZQD-XDOYNYLZSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human Phosphodiesterase 4D3 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 33330 nM (pChEMBL 4.480000019073486)
Descriptors: MW 387.55, ALogP 2.67, HBA 6, HBD 1, PSA 62.52, QED 0.83
Compound (SMILES): CCCCCCCCCCCCCCN1CCCC1CCP(=O)(O)O
InChIKey: QJQFJIOSLMKJMG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 2 expressed on CHO cell membranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 375.53, ALogP 5.72, HBA 2, HBD 2, PSA 60.77, QED 0.27
Compound (SMILES): Cn1nc(-c2ccc(C(N)=O)c(O)c2)s/c1=N\C1CCCCC1
InChIKey: COFGHUOJFZGYFU-VLGSPTGOSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human Phosphodiesterase 4D3 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 19330 nM (pChEMBL 4.710000038146973)
Descriptors: MW 332.43, ALogP 2.19, HBA 6, HBD 2, PSA 93.5, QED 0.9
Compound (SMILES): CS(=O)(=O)Nc1cccc(NC(=O)CN2CCN(C(=O)C[C@H](N)Cc3ccccc3F)[C@H](Cc3ccccc3)C2)c1
InChIKey: GBBBKJDYCNYZCS-SHQCIBLASA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against quiescent cell proline peptidase
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 581.71, ALogP 2.85, HBA 6, HBD 3, PSA 124.84, QED 0.32
Compound (SMILES): CS(=O)(=O)Nc1cccc(NC(=O)CN2CCN(C(=O)C[C@H](N)Cc3ccc(F)c(F)c3)[C@@H](Cc3ccccc3)C2)c1
InChIKey: PUKARVRQDSPFPB-BVAGGSTKSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against quiescent cell proline peptidase
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 599.7, ALogP 2.99, HBA 6, HBD 3, PSA 124.84, QED 0.31
Compound (SMILES): Cn1nc(-c2ccc(C(N)=O)c(N)c2)s/c1=N\C1CCCCC1
InChIKey: AYCNLFPKXSXOKW-MNDPQUGUSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human Phosphodiesterase 4D3 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 331.45, ALogP 2.06, HBA 6, HBD 2, PSA 99.29, QED 0.84
Compound (SMILES): Cn1nc(-c2ccc(C(=O)NCCN3CCOCC3)cc2)s/c1=N\C1CCCCC1
InChIKey: PSKQOVGZNYRGBI-GYHWCHFESA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human Phosphodiesterase 4D3 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 8770 nM (pChEMBL 5.059999942779541)
Descriptors: MW 429.59, ALogP 2.44, HBA 7, HBD 1, PSA 71.75, QED 0.77
Compound (SMILES): CS(=O)(=O)Nc1cccc(NC(=O)CN2CCN(C(=O)C[C@H](N)Cc3ccccc3)C(Cc3ccccc3)C2)c1
InChIKey: KGJULGSPFQYBAN-RXVAYIKUSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against quiescent cell proline peptidase
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 563.72, ALogP 2.71, HBA 6, HBD 3, PSA 124.84, QED 0.33
Compound (SMILES): CS(=O)(=O)Nc1cccc(NC(=O)CN2CCN(C(=O)C[C@H](N)Cc3ccc(F)c(F)c3)C(Cc3ccccc3)C2)c1
InChIKey: PUKARVRQDSPFPB-GEPVFLLWSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against quiescent cell proline peptidase
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 599.7, ALogP 2.99, HBA 6, HBD 3, PSA 124.84, QED 0.31
Compound (SMILES): CN(C)c1ccc(-c2c(-c3ccc(S(N)(=O)=O)cc3)ccc(F)c2F)cc1Cl
InChIKey: FDCKKKZNQLOMBU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Binding affinity for Prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 6.026 nM (pChEMBL 8.220000267028809)
Descriptors: MW 422.88, ALogP 4.67, HBA 3, HBD 1, PSA 63.4, QED 0.66
Compound (SMILES): CONC(=O)[C@H]1CCCN(C)[C@@H]1C(=O)Nc1ccc(OCc2cc(C)nc3ccccc23)cc1
InChIKey: ZJOWVJCIVPTYBC-UPVQGACJSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Effect on TNF-Alpha release in LPS-stimulated human whole blood assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 462.55, ALogP 3.45, HBA 6, HBD 2, PSA 92.79, QED 0.52
Compound (SMILES): N[C@@H](CC(=O)N1CCNCC1)Cc1ccccc1F
InChIKey: ZYVMQOXKKAGGNG-GFCCVEGCSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against quiescent cell proline peptidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 265.33, ALogP 0.52, HBA 3, HBD 2, PSA 58.36, QED 0.83
Compound (SMILES): C[C@@H]1CNCCN1C(=O)C[C@H](N)Cc1ccccc1F
InChIKey: ZGOQEXMAVJFGHI-DGCLKSJQSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against quiescent cell proline peptidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 279.36, ALogP 0.91, HBA 3, HBD 2, PSA 58.36, QED 0.86
Compound (SMILES): CC(CC(c1ccccc1)c1ccccc1)NC(C)(C)C
InChIKey: UISARWKNNNHPGI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 281.44, ALogP 4.99, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): Cc1cc(Br)cc(C)c1N=C1NCCN1
InChIKey: FVZBHRRTMVAKDW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity towards human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 268.16, ALogP 2.25, HBA 1, HBD 2, PSA 36.42, QED 0.82
Compound (SMILES): Cc1cc([N+](=O)[O-])cc(C)c1NC1=NCCN1
InChIKey: GFVADYUATPPOLR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity towards human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 234.26, ALogP 1.58, HBA 5, HBD 2, PSA 79.56, QED 0.6
Compound (SMILES): COc1cncc(-c2cnc(C(C)(C)N3CCN(C[C@@H](O)C[C@@H](Cc4nnco4)C(=O)N[C@H]4CCOC[C@H]4O)[C@H](C(=O)NCC(F)(F)F)C3)o2)c1
InChIKey: FUNHUZBVXZMKIB-ITQNFCAKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: inhibitory concentration against HIV-1 protease from PI-resistant clinical isolate (V18)
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 724.74, ALogP 0.9, HBA 14, HBD 4, PSA 201.44, QED 0.18
Compound (SMILES): COc1cncc(-c2cnc(C(C)(C)N3CCN(C[C@@H](O)C[C@@H](Cc4nnc(C)o4)C(=O)N[C@H]4CCOC[C@H]4O)[C@H](C(=O)NCC(F)(F)F)C3)o2)c1
InChIKey: ZVPJBFHUHHUBCF-XJKNWJJUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: inhibitory concentration against HIV-1 protease from PI-resistant clinical isolate (V18)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 738.77, ALogP 1.21, HBA 14, HBD 4, PSA 201.44, QED 0.18
Compound (SMILES): CCCCCCCCCc1ccc(C2CCC(CCP(=O)(O)O)N2)cc1
InChIKey: IILANYBHYYNGJK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 2 expressed on CHO cell membranes
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 381.5, ALogP 5.34, HBA 2, HBD 3, PSA 69.56, QED 0.34
Compound (SMILES): N#Cc1ccccc1C[C@@H](N)CC(=O)N1CCSC1
InChIKey: BPOIXTNGKZGDRW-CYBMUJFWSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against quiescent cell proline dipeptidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 275.38, ALogP 1.35, HBA 4, HBD 1, PSA 70.12, QED 0.9
Compound (SMILES): N[C@@H](CC(=O)N1CCSC1)Cc1ccccc1C(F)(F)F
InChIKey: XQTLPOATVDIKEY-LLVKDONJSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against quiescent cell proline dipeptidase
Measurement: IC50 = 82120 nM (pChEMBL 4.090000152587891)
Descriptors: MW 318.36, ALogP 2.5, HBA 3, HBD 1, PSA 46.33, QED 0.93
Compound (SMILES): Cc1cc(-c2c(-c3ccc(S(N)(=O)=O)cc3)ccc(F)c2F)ccc1F
InChIKey: QFQARRRBOOEZGA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Binding affinity for Prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 377.39, ALogP 4.39, HBA 2, HBD 1, PSA 60.16, QED 0.74
Compound (SMILES): N[C@@H](CC(=O)N1CCN(Cc2ccccc2)C[C@H]1Cc1ccccc1)Cc1ccccc1F
InChIKey: SFUWVVFNMJUYKP-CLJLJLNGSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against quiescent cell proline peptidase
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 445.58, ALogP 4.04, HBA 3, HBD 1, PSA 49.57, QED 0.57
Compound (SMILES): N[C@@H](CC(=O)N1CCSC1)Cc1ccc(Cl)cc1
InChIKey: DTCRZCRNLPAUNS-GFCCVEGCSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against quiescent cell proline dipeptidase
Measurement: IC50 = 36190 nM (pChEMBL 4.440000057220459)
Descriptors: MW 284.81, ALogP 2.13, HBA 3, HBD 1, PSA 46.33, QED 0.92
Compound (SMILES): COc1ccc(-c2c(-c3ccc(S(N)(=O)=O)cc3)ccc(F)c2F)cc1C
InChIKey: QBLSJWUWGYGOCF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Binding affinity for Prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 389.42, ALogP 4.26, HBA 3, HBD 1, PSA 69.39, QED 0.72
Compound (SMILES): N[C@@H](CC(=O)N1CCSC1)Cc1ccc(I)cc1
InChIKey: DWBPWJQJYGMUNE-GFCCVEGCSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against quiescent cell proline dipeptidase
Measurement: IC50 = 5775 nM (pChEMBL 5.239999771118164)
Descriptors: MW 376.26, ALogP 2.08, HBA 3, HBD 1, PSA 46.33, QED 0.82
Compound (SMILES): N[C@@H](CC(=O)N1CCOC[C@H]1Cc1ccccc1)Cc1ccccc1F
InChIKey: ZLDNEIMAZFUGLT-RTBURBONSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against Dipeptidylpeptidase IV
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 356.44, ALogP 2.56, HBA 3, HBD 1, PSA 55.56, QED 0.87
Compound (SMILES): N[C@@H](CC(=O)N1CCCC[C@H]1Cc1ccccc1)Cc1ccccc1F
InChIKey: KZFRCBBLUOJRBO-UXHICEINSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against quiescent cell proline peptidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 354.47, ALogP 3.71, HBA 2, HBD 1, PSA 46.33, QED 0.86
Compound (SMILES): CCCCCCCCCCCCCCN1CCC(O)(P(C)(=O)O)CC1
InChIKey: FXUWQRWIQRYKKB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 2 expressed on CHO cell membranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 375.53, ALogP 5.37, HBA 3, HBD 2, PSA 60.77, QED 0.32
Compound (SMILES): CCCCCCCCCCCCCC1CCCC(CCP(C)(=O)O)N1
InChIKey: CDEPDWBJGIUHRS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 2 expressed on CHO cell membranes
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 373.56, ALogP 6.49, HBA 2, HBD 2, PSA 49.33, QED 0.25
Compound (SMILES): c1ccc(NC2=NCCN2)cc1
InChIKey: JCOPITWIWLFFPC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity towards human 5-hydroxytryptamine 1D receptor
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 161.21, ALogP 1.06, HBA 3, HBD 2, PSA 36.42, QED 0.65
Compound (SMILES): Cc1cccc(C)c1N=C1NCCN1
InChIKey: IVCKBWZBJVLCDH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity towards human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 2075 nM (pChEMBL 5.679999828338623)
Descriptors: MW 189.26, ALogP 1.48, HBA 1, HBD 2, PSA 36.42, QED 0.7
Compound (SMILES): CCCCCCCCCCCCCCNC1CCCC(P(=O)(O)O)C1
InChIKey: GFAWKWDBAGVYFO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 2 expressed on CHO cell membranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 375.53, ALogP 5.77, HBA 2, HBD 3, PSA 69.56, QED 0.25
Compound (SMILES): Cc1cc(C(C)(C)C)cc(C)c1NC1=NCCN1
InChIKey: XGNDGQSAKIPSMK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity towards human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 245.37, ALogP 2.97, HBA 3, HBD 2, PSA 36.42, QED 0.8
Compound (SMILES): CCCc1nnc(C[C@H](C[C@H](O)CN2CCN(C(C)(C)c3ncc(-c4ccc(Cl)cc4)o3)C[C@H]2C(=O)NCC(F)(F)F)C(=O)N[C@H]2CCOC[C@H]2O)o1
InChIKey: ZDVSHJWSTCMOKO-NPHOHLEASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: inhibitory concentration against HIV-1 protease from PI-resistant clinical isolate (V18)
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 770.25, ALogP 3.11, HBA 12, HBD 4, PSA 179.32, QED 0.18
Compound (SMILES): CC(C)(c1ncc(-c2ccc(Cl)cc2)o1)N1CCN(C[C@@H](O)C[C@@H](Cc2nnc(-c3ccccc3)o2)C(=O)N[C@H]2CCOC[C@H]2O)[C@H](C(=O)NCC(F)(F)F)C1
InChIKey: ANEBJGIFIOJABN-AEZBWTHASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: inhibitory concentration against HIV-1 protease from PI-resistant clinical isolate (V18)
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 804.27, ALogP 3.82, HBA 12, HBD 4, PSA 179.32, QED 0.15
Compound (SMILES): O=C(N[C@H]1CCOC[C@H]1O)[C@H](Cc1nnco1)C[C@H](O)CN1CCN(Cc2ccc(-c3ccc(Cl)cc3)o2)C[C@H]1C(=O)NCC(F)(F)F
InChIKey: QUKUQSVFVWZSJH-XJKNWJJUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: inhibitory concentration against HIV-1 protease from PI-resistant clinical isolate (V18)
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 699.13, ALogP 2.02, HBA 11, HBD 4, PSA 166.43, QED 0.21
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc(F)c(F)c2-c2ccc(F)c(Cl)c2)cc1
InChIKey: AOEPIGCBPLBJNO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Binding affinity for Prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 397.81, ALogP 4.74, HBA 2, HBD 1, PSA 60.16, QED 0.69
Compound (SMILES): Cc1nc(N)c2ccc(-c3nn(C)/c(=N/C4CCCCC4)s3)cc2n1
InChIKey: OBFFFLYGIGCWNB-PYCFMQQDSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human Phosphodiesterase 4D3 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 92330 nM (pChEMBL 4.039999961853027)
Descriptors: MW 354.48, ALogP 3.22, HBA 7, HBD 1, PSA 81.98, QED 0.77
Compound (SMILES): Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1Cc1ccccc1
InChIKey: PQQRKPXQTFWJHH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity towards human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 334.51, ALogP 5.06, HBA 2, HBD 0, PSA 15.6, QED 0.76
Compound (SMILES): N[C@@H](CC(=O)N1CCSC1)Cc1ccccc1F
InChIKey: VSASDHRLBLNCMR-LLVKDONJSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against quiescent cell proline dipeptidase
Measurement: IC50 = 49700 nM (pChEMBL 4.300000190734863)
Descriptors: MW 268.36, ALogP 1.62, HBA 3, HBD 1, PSA 46.33, QED 0.9
Compound (SMILES): Cc1ccccc1C[C@@H](N)CC(=O)N1CCSC1
InChIKey: FJGLCVJMOXWKFP-CYBMUJFWSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against quiescent cell proline dipeptidase
Measurement: IC50 = 92060 nM (pChEMBL 4.039999961853027)
Descriptors: MW 264.39, ALogP 1.79, HBA 3, HBD 1, PSA 46.33, QED 0.9
Compound (SMILES): N[C@@H](CC(=O)N1CCSC1)Cc1cccc(C(F)(F)F)c1
InChIKey: UZHNBYQRDWHSCE-GFCCVEGCSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against quiescent cell proline dipeptidase
Measurement: IC50 = 24570 nM (pChEMBL 4.610000133514404)
Descriptors: MW 318.36, ALogP 2.5, HBA 3, HBD 1, PSA 46.33, QED 0.93
Compound (SMILES): Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCCN1
InChIKey: MYZPKVPIILDSSN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity towards human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 258.41, ALogP 3.54, HBA 2, HBD 1, PSA 24.39, QED 0.86
Compound (SMILES): CS(=O)(=O)Nc1cccc(NC(=O)CN2CCN(C(=O)C[C@H](N)Cc3ccccc3F)[C@@H](Cc3ccccc3)C2)c1
InChIKey: GBBBKJDYCNYZCS-SQHAQQRYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against quiescent cell proline peptidase
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 581.71, ALogP 2.85, HBA 6, HBD 3, PSA 124.84, QED 0.32
Compound (SMILES): N[C@@H](CC(=O)N1CCSC1)Cc1ccc(F)cc1
InChIKey: BNEDBVJXSJBNBZ-GFCCVEGCSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against quiescent cell proline dipeptidase
Measurement: IC50 = 67630 nM (pChEMBL 4.170000076293945)
Descriptors: MW 268.36, ALogP 1.62, HBA 3, HBD 1, PSA 46.33, QED 0.9
Compound (SMILES): CN1CCN(C(=O)C[C@H](N)Cc2ccccc2F)[C@H](Cc2ccccc2)C1
InChIKey: GQTXDRWMXFQZPI-WOJBJXKFSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against quiescent cell proline peptidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.48, ALogP 2.47, HBA 3, HBD 1, PSA 49.57, QED 0.85
Compound (SMILES): COc1ccc(-c2c(-c3ccc(S(N)(=O)=O)cc3)ccc(F)c2F)cc1Cl
InChIKey: FXCDZFFINLNOKB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Binding affinity for Prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 12.88 nM (pChEMBL 7.889999866485596)
Descriptors: MW 409.84, ALogP 4.61, HBA 3, HBD 1, PSA 69.39, QED 0.68
Compound (SMILES): CCCCCCCCCCCCCCNC1CCCCC1CP(=O)(O)O
InChIKey: YNUQWTWRORYOFY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 2 expressed on CHO cell membranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 389.56, ALogP 6.01, HBA 2, HBD 3, PSA 69.56, QED 0.22
Compound (SMILES): CCCCCCCCCCCCCCNC1CCC(P(=O)(O)O)C1
InChIKey: MVIUMKOQNNKAJB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 2 expressed on CHO cell membranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 361.51, ALogP 5.38, HBA 2, HBD 3, PSA 69.56, QED 0.27
Compound (SMILES): CCCC(NC(=O)[C@@H]1C2CCCC2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)N[C@H](C)CC
InChIKey: QUYMXKYHCFJIIB-SANRFLFRSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Binding affinity towards human plasmin
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 695.91, ALogP 3.08, HBA 8, HBD 4, PSA 179.56, QED 0.21
Compound (SMILES): CCCC(NC(=O)[C@@H]1C2CCCC2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: HXTMIBPLBAXENS-MZLWHXCWSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Binding affinity towards human plasmin
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 743.95, ALogP 4.04, HBA 8, HBD 4, PSA 179.56, QED 0.21
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(=O)N1CC2CCCC2[C@H]1C(=O)NC(CC(F)F)C(=O)C(=O)NC1CC1
InChIKey: QPYZXCRQKIZTNC-BZYZTYLLSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Binding affinity towards human plasmin
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 701.82, ALogP 2.3, HBA 8, HBD 4, PSA 179.56, QED 0.23
Compound (SMILES): CC(C)(c1ncc(-c2ccc(F)cc2)o1)N1CCN(C[C@@H](O)C[C@@H](Cc2nnco2)C(=O)N[C@H]2CCOC[C@H]2O)[C@H](C(=O)NCC(F)(F)F)C1
InChIKey: FLLVQQRJCGBSNV-XFASLETNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: inhibitory concentration against HIV-1 protease from PI-resistant clinical isolate (V18)
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 711.71, ALogP 1.64, HBA 12, HBD 4, PSA 179.32, QED 0.19
Compound (SMILES): Cc1nnc(C[C@H](C[C@H](O)CN2CCN(C(C)(C)c3ncc(-c4ccc(F)cc4)o3)C[C@H]2C(=O)NCC(F)(F)F)C(=O)N[C@H]2CCOC[C@H]2O)o1
InChIKey: KFUUMXDWXVCXQA-YZUYXXDVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: inhibitory concentration against HIV-1 protease from PI-resistant clinical isolate (V18)
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 725.74, ALogP 1.95, HBA 12, HBD 4, PSA 179.32, QED 0.19
Compound (SMILES): CCCc1nnc(C[C@H](C[C@H](O)CN2CCN(C(C)(C)c3ncc(-c4ccc(F)cc4)o3)C[C@H]2C(=O)NCC(F)(F)F)C(=O)N[C@H]2CCOC[C@H]2O)o1
InChIKey: KHRCKBDVJUGFGI-NPHOHLEASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: inhibitory concentration against HIV-1 protease from PI-resistant clinical isolate (V18)
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 753.8, ALogP 2.59, HBA 12, HBD 4, PSA 179.32, QED 0.17
Compound (SMILES): CC(C)(c1ncc(-c2ccc(Cl)cc2)o1)N1CCN(C[C@@H](O)C[C@@H](Cc2nnco2)C(=O)N[C@H]2CCOC[C@H]2O)[C@H](C(=O)NCC(F)(F)F)C1
InChIKey: ZFHLJHZZZQIWTQ-XFASLETNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: inhibitory concentration against HIV-1 protease from PI-resistant clinical isolate (V18)
Measurement: IC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 728.17, ALogP 2.15, HBA 12, HBD 4, PSA 179.32, QED 0.2
Compound (SMILES): Cc1nnc(C[C@H](C[C@H](O)CN2CCN(C(C)(C)c3ncc(-c4ccc(Cl)cc4)o3)C[C@H]2C(=O)NCC(F)(F)F)C(=O)N[C@H]2CCOC[C@H]2O)o1
InChIKey: TWROPYIZUCIRRX-YZUYXXDVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: inhibitory concentration against HIV-1 protease from PI-resistant clinical isolate (V18)
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 742.2, ALogP 2.46, HBA 12, HBD 4, PSA 179.32, QED 0.2
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc(F)c(F)c2-c2ccc(F)cc2)cc1
InChIKey: WUGHRYZSQCDWCT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Binding affinity for Prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 363.36, ALogP 4.09, HBA 2, HBD 1, PSA 60.16, QED 0.76
Compound (SMILES): Clc1cc(I)cc(Cl)c1N=C1NCCN1
InChIKey: HSRPTPAPMBHRRJ-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Displacement of [125I]PIC from human imidazoline receptor 1 in human platelets analyzed under norepinephrine mask of alpha 2AR
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 355.99, ALogP 2.78, HBA 1, HBD 2, PSA 36.42, QED 0.76
Compound (SMILES): COc1ccc(-c2ccc(Cl)c(C(=O)CC(=O)C(=O)O)c2)cc1
InChIKey: BNQNJWFJWZPHBK-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P28715
Assay: Concentration required for 50% inhibition of Xeroderma pigmentosum G
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 332.74, ALogP 3.24, HBA 4, HBD 1, PSA 80.67, QED 0.5
Compound (SMILES): N[C@@H](CC(=O)N1CCSC1)Cc1cccc(F)c1
InChIKey: KABHGIJXOOXWSU-GFCCVEGCSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against quiescent cell proline dipeptidase
Measurement: IC50 = 48510 nM (pChEMBL 4.309999942779541)
Descriptors: MW 268.36, ALogP 1.62, HBA 3, HBD 1, PSA 46.33, QED 0.9
Compound (SMILES): N#Cc1cccc(C[C@@H](N)CC(=O)N2CCSC2)c1
InChIKey: HUHXVRFHFWHJOQ-CYBMUJFWSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against quiescent cell proline dipeptidase
Measurement: IC50 = 29750 nM (pChEMBL 4.53000020980835)
Descriptors: MW 275.38, ALogP 1.35, HBA 4, HBD 1, PSA 70.12, QED 0.9
Compound (SMILES): COc1ccc(-c2c(-c3ccc(S(N)(=O)=O)cc3)ccc(F)c2F)cc1F
InChIKey: VAVYTEMFUFRIBJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Binding affinity for Prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 12.88 nM (pChEMBL 7.889999866485596)
Descriptors: MW 393.39, ALogP 4.09, HBA 3, HBD 1, PSA 69.39, QED 0.73
Compound (SMILES): CCCCCCCCCc1ccc(CN[C@H]2CCC[C@H](P(=O)(O)O)C2)cc1
InChIKey: HMJKTOOFFPXTGY-VXKWHMMOSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 2 expressed on CHO cell membranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 395.52, ALogP 5.56, HBA 2, HBD 3, PSA 69.56, QED 0.32
Compound (SMILES): N#Cc1cc(O)cc2cc(-c3ccc(O)cc3)oc12
InChIKey: GGEKOZPXKBYLNK-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity for human Estrogen receptor beta
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 251.24, ALogP 3.38, HBA 4, HBD 2, PSA 77.39, QED 0.69
Compound (SMILES): N#Cc1cc(O)cc2cc(-c3ccc(O)c(F)c3)oc12
InChIKey: AFCXUMJPOGOVIU-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for human Estrogen receptor alpha
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 269.23, ALogP 3.52, HBA 4, HBD 2, PSA 77.39, QED 0.71
Compound (SMILES): NC(=O)CN1CCN(C(=O)C[C@H](N)Cc2ccccc2F)[C@H](Cc2ccccc2)C1
InChIKey: MFAJXYPDNZVGGJ-WOJBJXKFSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against quiescent cell proline peptidase
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 412.51, ALogP 1.33, HBA 4, HBD 2, PSA 92.66, QED 0.68
Compound (SMILES): CCC[S+]([O-])CCCN(CC)CC(O)COc1ccc(C#N)cc1
InChIKey: ZMHOBBKJBYLXFR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG potassium channel
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 352.5, ALogP 2.17, HBA 5, HBD 1, PSA 79.55, QED 0.58
Compound (SMILES): Cc1cc(C(=O)N2CCCCc3ccccc32)ccc1CNC(=O)NCC(=O)N(C)C
InChIKey: KJEZELOIMUVVFM-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Agonist activity at rat vasopressin V2 receptor expressed in HEK293 cells assessed as increase in intracellular cAMP level by CRE-luciferase reporter gene assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 422.53, ALogP 2.87, HBA 3, HBD 2, PSA 81.75, QED 0.78
Compound (SMILES): CCCCCCCCCCCCCC[C@H]1CC[C@H](CCP(=O)(O)O)N1
InChIKey: ODKLTWJRUVYDRU-VQTJNVASSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 2 expressed on CHO cell membranes
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 375.53, ALogP 5.77, HBA 2, HBD 3, PSA 69.56, QED 0.24
Compound (SMILES): Cc1ccn(-c2ccc(C(=O)N3Cc4cccn4Cc4ccccc43)c(Cl)c2)n1
InChIKey: JXKQHDZUZGKDGO-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1a receptor expressed in CHO cells
Measurement: IC50 = 778 nM (pChEMBL 6.110000133514404)
Descriptors: MW 402.89, ALogP 4.84, HBA 4, HBD 0, PSA 43.06, QED 0.48
Compound (SMILES): CCCC1CCC(N2CCC(N3c4ccccc4CNS3(=O)=O)CC2)CC1
InChIKey: PEEUFKOCRYUIOD-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity as stimulation of [35S]-GTP-gamma binding to human Opioid receptor like 1
Measurement: EC50 = 1609 nM (pChEMBL 5.789999961853027)
Descriptors: MW 391.58, ALogP 3.66, HBA 3, HBD 1, PSA 52.65, QED 0.85
Compound (SMILES): CC(C)CCC(C)N1CCC(N2c3ccccc3CNS2(=O)=O)CC1
InChIKey: WQTBSMORPCLWMI-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity as stimulation of [35S]-GTP-gamma binding to human Opioid receptor like 1
Measurement: EC50 = 1581 nM (pChEMBL 5.800000190734863)
Descriptors: MW 365.54, ALogP 3.13, HBA 3, HBD 1, PSA 52.65, QED 0.87
Compound (SMILES): CCCC[C@H](NC(=O)OCC(C)(C)c1ccccc1)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: NTPPZLBAUWCCNL-KNQAVFIVSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of 10 uM Cbz-Phe-Arg-AMC binding to human cathepsin B in fluorescence assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 438.57, ALogP 4.7, HBA 4, HBD 2, PSA 84.5, QED 0.5
Compound (SMILES): CCCCCCCCc1ccc2[nH]c(C(C)(N)COP(=O)(O)O)nc2c1.O=C(O)C(F)(F)F
InChIKey: CSBTYNHSZFCHDN-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: In vitro binding affinity towards human Sphingosine 1-phosphate receptor 4 expressed in HEK293T cells was determined using [gamma-35S]-GTP as radioligand
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 383.43, ALogP 3.75, HBA 4, HBD 4, PSA 121.46, QED 0.35
Compound (SMILES): Cc1cc2c(CC(=O)O)cccc2n1C(=O)c1ccc(OCC2CCc3ccccc3O2)cc1
InChIKey: GWYIZWZVKYKMGF-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Ability to inhibit the binding of [3H]-PGD-2 radioligand to membranes of CHO cells stably expressing mouse Prostaglandin E receptor EP2
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 455.51, ALogP 5.04, HBA 5, HBD 1, PSA 77.76, QED 0.44
Compound (SMILES): CCCC[C@H](NC(=O)OCC1(Cc2ccccc2)CCCC1)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: SDWWNTQOKXLYOZ-RDGATRHJSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of 10 uM Cbz-Phe-Arg-AMC binding to human cathepsin B in fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 478.63, ALogP 5.52, HBA 4, HBD 2, PSA 84.5, QED 0.39
Compound (SMILES): CC(C)c1cc(O)c(C(=O)CCc2ccc3ccccc3c2)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1
InChIKey: PXBOULDAVSWAMD-TWHDSSIESA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: In vitro inhibition of Na-dependent [14C]AMG uptake in CHO-K1 cells expressing human sodium glucose co-transporter 1
Measurement: Ki = 8590 nM (pChEMBL 5.070000171661377)
Descriptors: MW 496.56, ALogP 2.66, HBA 8, HBD 5, PSA 136.68, QED 0.3
Compound (SMILES): CC/C(=C\c1ccccc1)c1ccc(S(C)(=O)=O)cc1
InChIKey: IPCCPBABKOALOL-FYWRMAATSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: In vitro inhibitory concentration against ovine Prostaglandin G/H synthase 2
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 286.4, ALogP 4.04, HBA 2, HBD 0, PSA 34.14, QED 0.79
Compound (SMILES): CC/C(=C\c1ccc(C)cc1)c1ccc(S(C)(=O)=O)cc1
InChIKey: VVLBPWQWFNCKLO-DTQAZKPQSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: In vitro inhibitory concentration against ovine Prostaglandin G/H synthase 2
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 300.42, ALogP 4.35, HBA 2, HBD 0, PSA 34.14, QED 0.79
Compound (SMILES): COC(=O)Cc1ccc(CNC(=O)[C@@H]2CSCN2C(=O)CC(N)Cc2ccccc2F)cc1.O=C(O)C(F)(F)F
InChIKey: UDCBIFNDJPEZAH-ANQAEFHNSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of Quiescent cell prolyl dipeptidase
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 473.57, ALogP 2.02, HBA 6, HBD 2, PSA 101.73, QED 0.54
Compound (SMILES): O=C1NC(=O)C(c2cn(CCCN3CCCCC3)c3ccccc23)=C1Nc1ccccc1
InChIKey: JJIVXGZWNOKEDV-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibitory concentration against recombinant human Protein kinase C alpha
Measurement: IC50 = 726 nM (pChEMBL 6.139999866485596)
Descriptors: MW 428.54, ALogP 4, HBA 5, HBD 2, PSA 66.37, QED 0.56
Compound (SMILES): O=S1(=O)NCc2ccccc2N1C1CCN(Cc2ccc(OCc3ccccc3)cc2)CC1
InChIKey: WTBKPINHUNGSOG-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [3H]U-69593 binding to human Opioid receptor kappa 1
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 463.6, ALogP 4.08, HBA 4, HBD 1, PSA 61.88, QED 0.6
Compound (SMILES): O=S1(=O)NCc2ccccc2N1C1CCN(C2CCC3CCCCC3C2)CC1
InChIKey: VCXLVYDBFSASMP-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity as stimulation of [35S]-GTP-gamma binding to human Opioid receptor like 1
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 403.59, ALogP 3.66, HBA 3, HBD 1, PSA 52.65, QED 0.82
Compound (SMILES): CC(C)C1CCC(N2CCC(N3c4ccccc4CNS3(=O)=O)CC2)CC1
InChIKey: BRTLZXPFXVSRKG-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [3H]U-69593 binding to human Opioid receptor kappa 1
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 391.58, ALogP 3.52, HBA 3, HBD 1, PSA 52.65, QED 0.86
Compound (SMILES): CCCCCCCCCc1ccc(CN2CCC(P(=O)(O)O)C2)cc1
InChIKey: PRUUCTGBHIGGOH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 2 expressed on CHO cell membranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 367.47, ALogP 4.73, HBA 2, HBD 2, PSA 60.77, QED 0.44
Compound (SMILES): CCCCCCCCc1ccc2[nH]c([C@@H](N)[C@@H](C)OP(=O)(O)O)nc2c1.O=C(O)C(F)(F)F
InChIKey: PUXUQHNEUZXAGR-YNDBEVAQSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: In vitro binding affinity towards human Sphingosine 1-phosphate receptor 4 expressed in HEK293T cells was determined using [gamma-35S]-GTP as radioligand
Measurement: EC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 383.43, ALogP 3.96, HBA 4, HBD 4, PSA 121.46, QED 0.34
Compound (SMILES): CCOc1ccc(CCC(=O)c2c(O)cc(CC)cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: ACMMSHORHBTOEZ-PRDVQWLOSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: In vitro inhibition of Na-dependent [14C]AMG uptake in CHO-K1 cells expressing human sodium glucose co-transporter 1
Measurement: Ki = 8390 nM (pChEMBL 5.079999923706055)
Descriptors: MW 476.52, ALogP 1.35, HBA 9, HBD 5, PSA 145.91, QED 0.32
Compound (SMILES): Cc1cc2c(CC(=O)O)cccc2n1C(=O)c1ccc(OCC2Oc3ccccc3O2)cc1
InChIKey: NGFCHDLVALKPTJ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Ability to inhibit the binding of [3H]-PGD-2 radioligand to membranes of CHO cells stably expressing mouse Prostaglandin E receptor EP2
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 443.46, ALogP 4.44, HBA 6, HBD 1, PSA 86.99, QED 0.47
Compound (SMILES): CCCC[C@H](NC(=O)OCC1(Cc2ccccc2)CCC1)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: KIBPLHFGSWCUTN-QPPBQGQZSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of 10 uM Cbz-Phe-Arg-AMC binding to human cathepsin B in fluorescence assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 464.61, ALogP 5.13, HBA 4, HBD 2, PSA 84.5, QED 0.43
Compound (SMILES): CCCCCCCCCCCCCCC1CC(O)(P(C)(=O)O)CCN1
InChIKey: PMGFMZNAXWTMIY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 2 expressed on CHO cell membranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 375.53, ALogP 5.42, HBA 3, HBD 3, PSA 69.56, QED 0.28
Compound (SMILES): CCNC(=O)N[C@H]1CCN(c2cccc3oc(CCCCc4ccccc4)cc23)C1
InChIKey: CYFFUVJFCPIIJE-FQEVSTJZSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Inhibition of 2-[125I]iodomelatonin binding to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1B
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 405.54, ALogP 4.9, HBA 3, HBD 2, PSA 57.51, QED 0.52
Compound (SMILES): O=C1NC(=O)C(c2cn(CCCN3CCCC3)c3ccccc23)=C1Nc1ccccc1
InChIKey: VAZATWWLIUPHOC-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibitory concentration against recombinant human Protein kinase C alpha
Measurement: IC50 = 662 nM (pChEMBL 6.179999828338623)
Descriptors: MW 414.51, ALogP 3.61, HBA 5, HBD 2, PSA 66.37, QED 0.58