lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCCCCCCCCN(C)CCCP(=O)(O)O
InChIKey: GHGMOTNOPRPKKC-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 349.5, ALogP 5.19, HBA 2, HBD 2, PSA 60.77, QED 0.28
Compound (SMILES): CCCCCCCCCCCCCCC1CCCN1CCCP(=O)(O)O
InChIKey: KZVBKYTVBGVQAA-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 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 389.56, ALogP 6.11, HBA 2, HBD 2, PSA 60.77, QED 0.23
Compound (SMILES): CS(=O)(=O)Nc1cccc(NC(=O)CN2CCN(C(=O)C[C@@H](N)Cc3ccccc3F)C(Cc3ccccc3)C2)c1
InChIKey: GBBBKJDYCNYZCS-BXXZMZEQSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against Dipeptidylpeptidase IV
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-ZEQKJWHPSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against Dipeptidylpeptidase IV
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 599.7, ALogP 2.99, HBA 6, HBD 3, PSA 124.84, QED 0.31
Compound (SMILES): CCCCCS(=O)(=O)CCCCCCCCCCn1c(-c2ccc(O)cc2)c(C)c2cc(O)ccc21
InChIKey: LYJSJVYJLZOMCD-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 513.74, ALogP 7.75, HBA 5, HBD 2, PSA 79.53, QED 0.19
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc(F)c(F)c2-c2ccc(F)cc2)cc1
InChIKey: ZDGVPKZJIGWQDS-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 = 14.13 nM (pChEMBL 7.849999904632568)
Descriptors: MW 362.37, ALogP 4.84, HBA 2, HBD 0, PSA 34.14, QED 0.67
Compound (SMILES): COc1ccc(CCN(C)CCCN(C(=O)c2ccc([N+](=O)[O-])cc2)c2ccc(OC)c(OC)c2)cc1OC
InChIKey: ADAGRLDCCJAKFP-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 537.61, ALogP 4.84, HBA 8, HBD 0, PSA 103.61, QED 0.21
Compound (SMILES): Cc1cc(-c2c(-c3ccc(S(C)(=O)=O)cc3)ccc(F)c2F)ccc1Cl
InChIKey: KQHSIKWKCNYOPF-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 392.85, ALogP 5.66, HBA 2, HBD 0, PSA 34.14, QED 0.58
Compound (SMILES): CN(C)CCN(C)C(=O)c1ccc(-c2nn(C)/c(=N/C3CCCCC3)s2)cc1
InChIKey: OBMUEOFVKJCUBT-DQRAZIAOSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human Phosphodiesterase 7A1 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 401.58, ALogP 3.02, HBA 6, HBD 0, PSA 53.73, QED 0.75
Compound (SMILES): CCC(=O)c1cc(O)cc2cc(-c3ccc(O)cc3)oc12
InChIKey: AVFDXNWSUAKMFB-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity for human Estrogen receptor beta
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 282.3, ALogP 4.1, HBA 4, HBD 2, PSA 70.67, QED 0.71
Compound (SMILES): O=Cc1cc(O)cc2cc(-c3ccc(O)cc3)oc12
InChIKey: QQGSJJXMDWGELG-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity for human Estrogen receptor beta
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 254.24, ALogP 3.32, HBA 4, HBD 2, PSA 70.67, QED 0.69
Compound (SMILES): Cc1cc(-c2c(-c3ccc(S(N)(=O)=O)cc3)ccc(F)c2F)ccc1Cl
InChIKey: BVQAEEMZQBCHCW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Binding affinity for Prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 3890.45 nM (pChEMBL 5.409999847412109)
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), Bos taurus
UniProt: P37289
Assay: Binding affinity for Prostanoid FP receptor of bovine corpus luteum
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 500.55, ALogP 4.43, HBA 6, HBD 3, PSA 96.22, QED 0.22
Compound (SMILES): O=C1Nc2c(Br)cccc2C2(CCC2)N1
InChIKey: IIHXNJMTHGTURX-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human Phosphodiesterase 7A1 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 267.13, ALogP 2.96, HBA 1, HBD 2, PSA 41.13, QED 0.75
Compound (SMILES): CC1CCC2(CC1)NC(=O)Nc1c(Br)cccc12
InChIKey: HLGLZMGMMIOPGM-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human Phosphodiesterase 7A1 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 309.21, ALogP 3.99, HBA 1, HBD 2, PSA 41.13, QED 0.75
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibitory activity against human Acyl-CoA:cholesterol acyltransferase-1
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
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 polarized MDCK2 cells after 5 mins by liquid scintillation counting analysis
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
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 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity for human Estrogen receptor beta
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
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 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity for human Estrogen receptor beta
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against Dipeptidylpeptidase IV
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against Dipeptidylpeptidase IV
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
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: Inhibition of human ERG
Measurement: IC50 = 2.188 nM (pChEMBL 8.65999984741211)
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 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRW4
Assay: Inhibition of JNK-stimulating phosphatase-1 (JSP-1)
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 359.4, ALogP 3.93, HBA 4, HBD 1, PSA 57.61, QED 0.66
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1OCC(=O)NC1CC1)Cc1ccccc1
InChIKey: FEFCYNYYEURJOF-GGAORHGYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against Dipeptidyl peptidase IV
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 513.04, ALogP 2.56, HBA 5, HBD 3, PSA 113.76, QED 0.43
Compound (SMILES): Cn1nc(-c2ccc(Cl)c(S(N)(=O)=O)c2)s/c1=N\C1CCCCC1
InChIKey: WLORUJFAFMCLAI-SDXDJHTJSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human Phosphodiesterase 7A1 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
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 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity for human Estrogen receptor beta
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
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 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity for human Estrogen receptor beta
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
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 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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 377.51, ALogP 4.51, HBA 3, HBD 3, PSA 81, QED 0.29
Compound (SMILES): Cc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)ccc(F)c2F)cc1C
InChIKey: WUWGEVCEMUJCEV-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 = 22.91 nM (pChEMBL 7.639999866485596)
Descriptors: MW 372.44, ALogP 5.32, HBA 2, HBD 0, PSA 34.14, QED 0.62
Compound (SMILES): Cc1ccc(-c2c(-c3ccc(S(N)(=O)=O)cc3)ccc(F)c2F)cc1C
InChIKey: DNGDINHKWZIPCA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Binding affinity for Prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 14791.08 nM (pChEMBL 4.829999923706055)
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: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human Phosphodiesterase 7A1 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 414.98, ALogP 3.33, HBA 6, HBD 1, PSA 76.35, QED 0.81
Compound (SMILES): O=C1Nc2c(C(F)(F)F)cccc2C2(CCCCC2)N1
InChIKey: IOUAWIHBAXKYCC-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human Phosphodiesterase 7A1 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 2960 nM (pChEMBL 5.53000020980835)
Descriptors: MW 284.28, ALogP 4, HBA 1, HBD 2, PSA 41.13, QED 0.74
Compound (SMILES): O=C1Nc2c(Br)cccc2C2(CCCCCC2)N1
InChIKey: YMNSCMXOAZKZDT-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human Phosphodiesterase 7A1 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 309.21, ALogP 4.13, HBA 1, HBD 2, PSA 41.13, QED 0.74
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc(F)c(F)c2-c2ccc3c(c2)OCCO3)cc1
InChIKey: JMKUAKPBVQZTKU-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 = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 402.42, ALogP 4.47, HBA 4, HBD 0, PSA 52.6, QED 0.65
Compound (SMILES): CCCCCCCCCCCCCCN1CCC(O)(P(=O)(O)O)C1
InChIKey: VYEUIGPXJOJLRN-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 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 363.48, ALogP 4.26, HBA 3, HBD 3, PSA 81, QED 0.32
Compound (SMILES): C[C@]12CC[C@H](OC=O)C=C1CCC1C2CC[C@]2(C)C(=O)CCC12
InChIKey: DRZSMYZUBFVKDE-MXRZLSGWSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of purified human steroid sulfatase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.44, ALogP 4.06, HBA 3, HBD 0, PSA 43.37, QED 0.57
Compound (SMILES): Oc1ccc2nc(C=C3C4CC5CC(C4)CC3C5)oc2c1
InChIKey: CEAARYLECHJRSD-DHDCSXOGSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of purified human steroid sulfatase
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 281.35, ALogP 4.37, HBA 3, HBD 1, PSA 46.26, QED 0.84
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), Bos taurus
UniProt: P37289
Assay: Binding affinity for Prostanoid FP receptor of bovine corpus luteum
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
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 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity for human Estrogen receptor beta
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against Dipeptidylpeptidase IV
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
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 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRW4
Assay: Inhibition of JNK-stimulating phosphatase-1 (JSP-1)
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Binding affinity for Prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 403.41, ALogP 3.72, HBA 4, HBD 1, PSA 78.62, QED 0.72
Compound (SMILES): COc1cc(OC)cc(-c2nc(-c3ccc(Cl)cc3Cl)c(CN(C)C)c(N(C)C)n2)c1
InChIKey: OQKGVLXLPHVTBK-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against Dipeptidyl peptidase IV
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 461.39, ALogP 5.26, HBA 6, HBD 0, PSA 50.72, QED 0.48
Compound (SMILES): COc1cc(O)c(C#N)c2cc(-c3ccc(O)cc3)oc12
InChIKey: QHWZUEKEQMHGGA-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity for human Estrogen receptor beta
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 281.27, ALogP 3.39, HBA 5, HBD 2, PSA 86.62, QED 0.75
Compound (SMILES): COc1cc2c(cc1OC)C1Cc3ccc(OC)c(OC)c3C(Cc3ccccc3)N1CC2
InChIKey: SXTAUSJLLADWLQ-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 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 445.56, ALogP 5.16, HBA 5, HBD 0, PSA 40.16, QED 0.52
Compound (SMILES): N#CCc1cc(O)cc2cc(-c3ccc(O)c(F)c3)oc12
InChIKey: FDDPFAVJBCQYPL-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity for human Estrogen receptor beta
Measurement: IC50 = 10 nM (pChEMBL 8)
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 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity for human Estrogen receptor beta
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 5 expressed on CHO cell membranes
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 389.56, ALogP 6.11, HBA 2, HBD 2, PSA 60.77, QED 0.25
Compound (SMILES): Cc1c(Cl)nc(NC2Cc3ccccc3C2)c(=O)n1CC(=O)Nc1cccc(CN)c1.O=C(O)C(F)(F)F
InChIKey: JUKRBCWVZDTBBR-UHFFFAOYSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibitory activity against human Tryptase beta 2 expressed in yeast cells
Measurement: Ki = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 437.93, ALogP 2.88, HBA 6, HBD 3, PSA 102.04, QED 0.55
Compound (SMILES): Cc1c(Cl)nc(N2CCC(n3cnc4ccccc43)CC2)c(=O)n1CC(=O)Nc1cccc(CN)c1.O=C(O)C(F)(F)F
InChIKey: KUIXJLVTYFMAES-UHFFFAOYSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibitory activity against human Tryptase beta 2 expressed in yeast cells
Measurement: Ki = 1238 nM (pChEMBL 5.909999847412109)
Descriptors: MW 506.01, ALogP 3.49, HBA 8, HBD 2, PSA 111.07, QED 0.41
Compound (SMILES): CN(C)CCNC(=O)c1ccc(-c2nn(C)/c(=N/C3CCCCC3)s2)cc1
InChIKey: SZNZUZROGZEZQD-XDOYNYLZSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human Phosphodiesterase 7A1 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
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 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 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 375.53, ALogP 5.72, HBA 2, HBD 2, PSA 60.77, QED 0.27
Compound (SMILES): Cn1nc(-c2ccc3c(N)ncnc3c2)s/c1=N\C1CCCCC1
InChIKey: LWVQVYMUENBZPT-FXBPSFAMSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human Phosphodiesterase 7A1 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 340.46, ALogP 2.91, HBA 7, HBD 1, PSA 81.98, QED 0.78
Compound (SMILES): O=C1Nc2cc(Cl)ccc2C2(CCCCC2)N1
InChIKey: RZKMUIIMDJLAKC-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human Phosphodiesterase 7A1 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 250.73, ALogP 3.63, HBA 1, HBD 2, PSA 41.13, QED 0.73
Compound (SMILES): COc1ccc2c(c1)NC(=O)NC21CCCCC1
InChIKey: OKCSKQKAAJYGQA-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human Phosphodiesterase 7A1 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 246.31, ALogP 2.99, HBA 2, HBD 2, PSA 50.36, QED 0.8
Compound (SMILES): Cn1nc(-c2ccc(C(N)=O)c(O)c2)s/c1=N\C1CCCCC1
InChIKey: COFGHUOJFZGYFU-VLGSPTGOSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human Phosphodiesterase 7A1 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 332.43, ALogP 2.19, HBA 6, HBD 2, PSA 93.5, QED 0.9
Compound (SMILES): O=COc1ccc2nc(C=C3C4CC5CC(C4)CC3C5)oc2c1
InChIKey: ZVMPDGZZBZTPNR-SXGWCWSVSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of purified human steroid sulfatase
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 309.37, ALogP 4.2, HBA 4, HBD 0, PSA 52.33, QED 0.8
Compound (SMILES): O=COc1ccccc1
InChIKey: GEOWCLRLLWTHDN-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of purified human steroid sulfatase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 122.12, ALogP 1.22, HBA 2, HBD 0, PSA 26.3, QED 0.55
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against Dipeptidylpeptidase IV
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against Dipeptidylpeptidase IV
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
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: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human Phosphodiesterase 7A1 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 331.45, ALogP 2.06, HBA 6, HBD 2, PSA 99.29, QED 0.84
Compound (SMILES): O=C1Nc2c(I)cccc2C2(CCCCC2)N1
InChIKey: BZVMAGIPEFRCTQ-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human Phosphodiesterase 7A1 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 6850 nM (pChEMBL 5.159999847412109)
Descriptors: MW 342.18, ALogP 3.59, HBA 1, HBD 2, PSA 41.13, QED 0.7
Compound (SMILES): Cc1cccc2c1NC(=O)NC21CCCCC1
InChIKey: DBTGWJQDWPKNNM-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human Phosphodiesterase 7A1 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 230.31, ALogP 3.29, HBA 1, HBD 2, PSA 41.13, QED 0.71
Compound (SMILES): CN(C)c1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)ccc(F)c2F)cc1Cl
InChIKey: KLYQHTBGQPHNSU-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 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 421.9, ALogP 5.42, HBA 3, HBD 0, PSA 37.38, QED 0.56
Compound (SMILES): Cc1c(Cl)nc(NCCc2ccccc2)c(=O)n1CC(=O)Nc1cccc(CN)c1.O=C(O)C(F)(F)F
InChIKey: MCIBUSBVKRPMFF-UHFFFAOYSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibitory activity against human Tryptase beta 2 expressed in yeast cells
Measurement: Ki = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 425.92, ALogP 2.96, HBA 6, HBD 3, PSA 102.04, QED 0.51
Compound (SMILES): Cn1nc(-c2ccc(C(=O)NCCN3CCOCC3)cc2)s/c1=N\C1CCCCC1
InChIKey: PSKQOVGZNYRGBI-GYHWCHFESA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human Phosphodiesterase 7A1 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against Dipeptidylpeptidase IV
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against Dipeptidylpeptidase IV
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Binding affinity for Prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 588.84 nM (pChEMBL 6.230000019073486)
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), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine Tumor necrosis factor- alpha converting enzyme (TACE, ADAM17)
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 462.55, ALogP 3.45, HBA 6, HBD 2, PSA 92.79, QED 0.52
Compound (SMILES): N#Cc1ccc(C[C@@H](N)CC(=O)N2CCSC2)cc1
InChIKey: UWHXONIAWIVNRP-CYBMUJFWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against Dipeptidyl peptidase IV
Measurement: IC50 = 14860 nM (pChEMBL 4.829999923706055)
Descriptors: MW 275.38, ALogP 1.35, HBA 4, HBD 1, PSA 70.12, QED 0.9
Compound (SMILES): N[C@@H](CC(=O)N1CCNCC1)Cc1ccccc1F
InChIKey: ZYVMQOXKKAGGNG-GFCCVEGCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against Dipeptidylpeptidase IV
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against Dipeptidylpeptidase IV
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
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: Inhibition of human ERG
Measurement: IC50 = 5754.4 nM (pChEMBL 5.239999771118164)
Descriptors: MW 281.44, ALogP 4.99, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): Cc1c(Cl)nc(NCc2ccccc2N)c(=O)n1CC(=O)Nc1cccc(CN)c1.O=C(O)C(F)(F)F
InChIKey: LNVHTIQUZAJJRW-UHFFFAOYSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibitory activity against human Tryptase beta 2 expressed in yeast cells
Measurement: Ki = 875 nM (pChEMBL 6.059999942779541)
Descriptors: MW 426.91, ALogP 2.5, HBA 7, HBD 4, PSA 128.06, QED 0.43
Compound (SMILES): Cc1cc(Br)cc(C)c1N=C1NCCN1
InChIKey: FVZBHRRTMVAKDW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity towards human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 1430 nM (pChEMBL 5.840000152587891)
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 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity towards human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 10240 nM (pChEMBL 4.989999771118164)
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 (NL4-3)
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
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 (NL4-3)
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 738.77, ALogP 1.21, HBA 14, HBD 4, PSA 201.44, QED 0.18
Compound (SMILES): CCCc1nnc(C[C@H](C[C@H](O)CN2CCN(C(C)(C)c3ncc(-c4cncc(OC)c4)o3)C[C@H]2C(=O)NCC(F)(F)F)C(=O)N[C@H]2CCOC[C@H]2O)o1
InChIKey: XLSFPIJQEKLFBM-ZNNHMPJGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against HIV-1 protease (NL4-3)
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 766.82, ALogP 1.86, HBA 14, HBD 4, PSA 201.44, QED 0.16
Compound (SMILES): COc1cncc(-c2cnc(C(C)(C)N3CCN(C[C@@H](O)C[C@@H](Cc4nnc(-c5ccccc5)o4)C(=O)N[C@H]4CCOC[C@H]4O)[C@H](C(=O)NCC(F)(F)F)C3)o2)c1
InChIKey: KSEVURYZMHCLJR-QCAVSIQBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against HIV-1 protease (NL4-3)
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 800.84, ALogP 2.57, HBA 14, HBD 4, PSA 201.44, QED 0.14
Compound (SMILES): CCCCCCCCCc1ccc(C2CCC(CCP(=O)(O)O)N2)cc1
InChIKey: IILANYBHYYNGJK-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 = 0.16 nM (pChEMBL 9.800000190734863)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against Dipeptidyl peptidase IV
Measurement: IC50 = 2519 nM (pChEMBL 5.599999904632568)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against Dipeptidyl peptidase IV
Measurement: IC50 = 2263 nM (pChEMBL 5.639999866485596)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Binding affinity for Prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 3715.35 nM (pChEMBL 5.429999828338623)
Descriptors: MW 377.39, ALogP 4.39, HBA 2, HBD 1, PSA 60.16, QED 0.74
Compound (SMILES): Cc1c(Cl)nc(NCC2CCCNC2)c(=O)n1CC(=O)Nc1cccc(CN)c1
InChIKey: ULCSVJKUVFEWLW-UHFFFAOYSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibitory activity against human Tryptase beta 2 expressed in yeast cells
Measurement: Ki = 518 nM (pChEMBL 6.289999961853027)
Descriptors: MW 418.93, ALogP 1.71, HBA 7, HBD 4, PSA 114.07, QED 0.54
Compound (SMILES): N[C@@H](CC(=O)N1CCN(Cc2ccccc2)C[C@H]1Cc1ccccc1)Cc1ccccc1F
InChIKey: SFUWVVFNMJUYKP-CLJLJLNGSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against Dipeptidylpeptidase IV
Measurement: IC50 = 405 nM (pChEMBL 6.389999866485596)
Descriptors: MW 445.58, ALogP 4.04, HBA 3, HBD 1, PSA 49.57, QED 0.57
Compound (SMILES): COc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)ccc(F)c2F)cc1F
InChIKey: MWBPTDYGJJSODU-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 = 20.89 nM (pChEMBL 7.679999828338623)
Descriptors: MW 392.4, ALogP 4.85, HBA 3, HBD 0, PSA 43.37, QED 0.64
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc(Cl)c(Cl)c2-c2ccc(F)cc2)cc1
InChIKey: AWZVURPPTJEOGX-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 = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 395.28, ALogP 5.87, HBA 2, HBD 0, PSA 34.14, QED 0.56
Compound (SMILES): N[C@@H](CC(=O)N1CCSC1)Cc1ccc(Cl)cc1
InChIKey: DTCRZCRNLPAUNS-GFCCVEGCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against Dipeptidyl peptidase IV
Measurement: IC50 = 3028 nM (pChEMBL 5.519999980926514)
Descriptors: MW 284.81, ALogP 2.13, HBA 3, HBD 1, PSA 46.33, QED 0.92
Compound (SMILES): COc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)ccc(F)c2F)cc1C
InChIKey: YFXSAUMWPSSGLV-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 388.44, ALogP 5.02, HBA 3, HBD 0, PSA 43.37, QED 0.63
Compound (SMILES): COc1ccc(-c2c(-c3ccc(S(N)(=O)=O)cc3)ccc(F)c2F)cc1C
InChIKey: QBLSJWUWGYGOCF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Binding affinity for Prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 10964.78 nM (pChEMBL 4.960000038146973)
Descriptors: MW 389.42, ALogP 4.26, HBA 3, HBD 1, PSA 69.39, QED 0.72
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc3c(c2-c2ccc(F)cc2)OCO3)cc1
InChIKey: IJKLTWVPMSEFQO-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 = 83.18 nM (pChEMBL 7.079999923706055)
Descriptors: MW 370.4, ALogP 4.29, HBA 4, HBD 0, PSA 52.6, QED 0.69
Compound (SMILES): N[C@@H](CC(=O)N1CCSC1)Cc1ccc(I)cc1
InChIKey: DWBPWJQJYGMUNE-GFCCVEGCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against Dipeptidyl peptidase IV
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against quiescent cell proline peptidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against Dipeptidylpeptidase IV
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
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 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 = 220 nM (pChEMBL 6.659999847412109)
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 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 = 16 nM (pChEMBL 7.800000190734863)
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 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity towards human 5-hydroxytryptamine 1B 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 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity towards human 5-hydroxytryptamine 1B receptor
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
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 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 = 82 nM (pChEMBL 7.090000152587891)
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 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity towards human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
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 (NL4-3)
Measurement: IC50 < 0.01 nM (pChEMBL 11)
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 (NL4-3)
Measurement: IC50 < 0.01 nM (pChEMBL 11)
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 (NL4-3)
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 699.13, ALogP 2.02, HBA 11, HBD 4, PSA 166.43, QED 0.21
Compound (SMILES): Cc1nnc(C[C@H](C[C@H](O)CN2CCN(Cc3ccc(-c4ccc(Cl)cc4)o3)C[C@H]2C(=O)NCC(F)(F)F)C(=O)N[C@H]2CCOC[C@H]2O)o1
InChIKey: KRPYHFWZUOLOCZ-ZNNHMPJGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against HIV-1 protease (NL4-3)
Measurement: IC50 < 0.01 nM (pChEMBL 11)
Descriptors: MW 713.15, ALogP 2.33, HBA 11, HBD 4, PSA 166.43, QED 0.21
Compound (SMILES): CCCc1nnc(C[C@H](C[C@H](O)CN2CCN(Cc3ccc(-c4ccc(Cl)cc4)o3)C[C@H]2C(=O)NCC(F)(F)F)C(=O)N[C@H]2CCOC[C@H]2O)o1
InChIKey: WMMDCBGXLZTRGI-NAFCUQSLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against HIV-1 protease (NL4-3)
Measurement: IC50 < 0.01 nM (pChEMBL 11)
Descriptors: MW 741.21, ALogP 2.98, HBA 11, HBD 4, PSA 166.43, QED 0.18
Compound (SMILES): O=C(N[C@H]1CCOC[C@H]1O)[C@H](Cc1nnc(-c2ccccc2)o1)C[C@H](O)CN1CCN(Cc2ccc(-c3ccc(Cl)cc3)o2)C[C@H]1C(=O)NCC(F)(F)F
InChIKey: QRGSOTVIQOYHBA-KPMWDHBHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against HIV-1 protease (NL4-3)
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 775.23, ALogP 3.69, HBA 11, HBD 4, PSA 166.43, QED 0.15
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Binding affinity for Prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 5495.41 nM (pChEMBL 5.260000228881836)
Descriptors: MW 397.81, ALogP 4.74, HBA 2, HBD 1, PSA 60.16, QED 0.69
Compound (SMILES): COc1ccc(CNc2nc(Cl)c(C)n(CC(=O)Nc3cccc(CN)c3)c2=O)cc1.O=C(O)C(F)(F)F
InChIKey: LYHQWXSXZYBQKF-UHFFFAOYSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibitory activity against human Tryptase beta 2 expressed in yeast cells
Measurement: Ki = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 441.92, ALogP 2.92, HBA 7, HBD 3, PSA 111.27, QED 0.5
Compound (SMILES): Cc1nc(N)c2ccc(-c3nn(C)/c(=N/C4CCCCC4)s3)cc2n1
InChIKey: OBFFFLYGIGCWNB-PYCFMQQDSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human Phosphodiesterase 7A1 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 354.48, ALogP 3.22, HBA 7, HBD 1, PSA 81.98, QED 0.77
Compound (SMILES): Cc1cc(-c2c(-c3ccc(S(C)(=O)=O)cc3)ccc(F)c2F)ccc1F
InChIKey: QUMYSGHFMQGJFX-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 376.4, ALogP 5.15, HBA 2, HBD 0, PSA 34.14, QED 0.63
Compound (SMILES): Cc1nc(N)ccc1CNc1nc(Cl)c(C)n(CC(=O)Nc2cccc(CN)c2)c1=O.O=C(O)C(F)(F)F
InChIKey: VMSAJWPIFLBNJF-UHFFFAOYSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibitory activity against human Tryptase beta 2 expressed in yeast cells
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 441.92, ALogP 2.2, HBA 8, HBD 4, PSA 140.95, QED 0.44
Compound (SMILES): Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1Cc1ccccc1
InChIKey: PQQRKPXQTFWJHH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity towards human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 1862 nM (pChEMBL 5.730000019073486)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against Dipeptidyl peptidase IV
Measurement: IC50 = 931 nM (pChEMBL 6.03000020980835)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against Dipeptidyl peptidase IV
Measurement: IC50 = 981 nM (pChEMBL 6.010000228881836)
Descriptors: MW 264.39, ALogP 1.79, HBA 3, HBD 1, PSA 46.33, QED 0.9
Compound (SMILES): O=C(O)c1ccc(N2C(=O)/C(=C/c3ccc(F)cc3)SC2=S)cc1
InChIKey: SBAWETQNNLKNNE-ZROIWOOFSA-N
Target: Dual specificity protein phosphatase 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRW4
Assay: Inhibition of JNK-stimulating phosphatase-1 (JSP-1)
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 359.4, ALogP 3.93, HBA 4, HBD 1, PSA 57.61, QED 0.66
Compound (SMILES): N[C@@H](CC(=O)N1CCSC1)Cc1cccc(C(F)(F)F)c1
InChIKey: UZHNBYQRDWHSCE-GFCCVEGCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against Dipeptidyl peptidase IV
Measurement: IC50 = 3611 nM (pChEMBL 5.440000057220459)
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 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity towards human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 4435 nM (pChEMBL 5.349999904632568)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against Dipeptidylpeptidase IV
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against Dipeptidyl peptidase IV
Measurement: IC50 = 3279 nM (pChEMBL 5.480000019073486)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against Dipeptidylpeptidase IV
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Binding affinity for Prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 19054.61 nM (pChEMBL 4.71999979019165)
Descriptors: MW 409.84, ALogP 4.61, HBA 3, HBD 1, PSA 69.39, QED 0.68