lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)NCc1ccn2c(-c3ccnc([C@@H](C)c4ccccc4)n3)c(-c3ccc(F)cc3)nc2c1
InChIKey: MVFOODAIQUTQDQ-SFHVURJKSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella PKG
Measurement: IC50 = 0.99 nM (pChEMBL 9)
Descriptors: MW 465.53, ALogP 5.39, HBA 5, HBD 1, PSA 72.18, QED 0.37
Compound (SMILES): C[C@@H](c1ccccc1)c1nccc(-c2c(-c3ccc(F)cc3)nc3cc(CN)ccn23)n1
InChIKey: YAPYEIATIFADNF-KRWDZBQOSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella PKG
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 423.5, ALogP 5.21, HBA 5, HBD 1, PSA 69.1, QED 0.42
Compound (SMILES): CC(C)(C)NC1=NCCNC(c2cccc(C(F)(F)F)c2)=C1
InChIKey: WZVQCGWNABPJAB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in CHOK1 cells
Measurement: IC50 = 514 nM (pChEMBL 6.289999961853027)
Descriptors: MW 311.35, ALogP 3.44, HBA 3, HBD 2, PSA 36.42, QED 0.83
Compound (SMILES): COc1cc(NS(=O)(=O)c2ccc(N/C=C3\C(=O)N(c4ccc(I)cc4)N=C3C)cc2)nc(OC)n1
InChIKey: AYEZXTMIKHBBGX-UYRXBGFRSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta3 mediated cell adhesion of human M21 cells to vitronectin
Measurement: IC50 = 53500 nM (pChEMBL 4.269999980926514)
Descriptors: MW 620.43, ALogP 3.62, HBA 9, HBD 2, PSA 135.11, QED 0.29
Compound (SMILES): O=C1CCCC(O)=C1C(=O)C1CCC1
InChIKey: ARAFQKTZOFEVBF-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: Q02110
Assay: Inhibition of pig HPPD
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 194.23, ALogP 1.92, HBA 3, HBD 1, PSA 54.37, QED 0.68
Compound (SMILES): O=C1CCCC(O)=C1C(=O)C1CCCC1
InChIKey: VKWSBFAYSBHBBM-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: Q02110
Assay: Inhibition of pig HPPD
Measurement: IC50 = 33100 nM (pChEMBL 4.480000019073486)
Descriptors: MW 208.26, ALogP 2.31, HBA 3, HBD 1, PSA 54.37, QED 0.71
Compound (SMILES): CC(C)(C)CNC1=NCCNC(c2ccccc2F)=C1
InChIKey: FIQYTMTZEUGCAK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in CHOK1 cells
Measurement: IC50 = 1515 nM (pChEMBL 5.820000171661377)
Descriptors: MW 275.37, ALogP 2.8, HBA 3, HBD 2, PSA 36.42, QED 0.87
Compound (SMILES): CC1(NC2=NCCNC(c3ccc(F)cc3)=C2)CCCCC1
InChIKey: DBBBDBCAUOTQCC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in CHOK1 cells
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 301.41, ALogP 3.48, HBA 3, HBD 2, PSA 36.42, QED 0.88
Compound (SMILES): CCC(C)(CC)NC1=NCCNC(c2ccc(F)cc2)=C1
InChIKey: YLZMZAMSWUDWOE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 289.4, ALogP 3.34, HBA 3, HBD 2, PSA 36.42, QED 0.89
Compound (SMILES): COc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(Cl)cc3Cl)cc2)nc(OC)n1
InChIKey: ZUAQQZZAZWTBEH-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 513.36, ALogP 3.62, HBA 8, HBD 2, PSA 128.74, QED 0.44
Compound (SMILES): CC(C)/C(O)=C(\C#N)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: CWVDDYURUOGURH-QXMHVHEDSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63707
Assay: Inhibition of rat DHODH
Measurement: IC50 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 298.26, ALogP 3.64, HBA 3, HBD 2, PSA 73.12, QED 0.51
Compound (SMILES): CCC(C)(CC)NC1=NCCNC(c2ccc(C)cc2)=C1
InChIKey: MOOPWFMRJQZSIJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 285.44, ALogP 3.51, HBA 3, HBD 2, PSA 36.42, QED 0.89
Compound (SMILES): O=c1[nH]cc(F)c(=O)[nH]1
InChIKey: GHASVSINZRGABV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 130.08, ALogP -0.8, HBA 2, HBD 2, PSA 65.72, QED 0.48
Compound (SMILES): Cc1ccc(C2=CC(N3CCOCC3)=NCCN2)cc1
InChIKey: PTHBERMKWLNLOB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in CHOK1 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 271.36, ALogP 1.67, HBA 4, HBD 1, PSA 36.86, QED 0.84
Compound (SMILES): Cc1ccc(C2=CC(NC(C)(C)C)=NCCN2)c(F)c1
InChIKey: MSMNVOOHUXHQTH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in CHOK1 cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 275.37, ALogP 2.86, HBA 3, HBD 2, PSA 36.42, QED 0.83
Compound (SMILES): Cc1ccc(C2=CC(NC(C)(C)C)=NCCN2)c(C)c1
InChIKey: BPLLYDDBOWVYJU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in CHOK1 cells
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 271.41, ALogP 3.03, HBA 3, HBD 2, PSA 36.42, QED 0.82
Compound (SMILES): CCC(C)(CC)NC1=NCCNC(c2ccccc2F)=C1
InChIKey: VUZLWOZHNQGLQA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in CHOK1 cells
Measurement: IC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 289.4, ALogP 3.34, HBA 3, HBD 2, PSA 36.42, QED 0.89
Compound (SMILES): N=C(N)NC(=N)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ZVDJMZRPCBCFRP-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta3 mediated cell adhesion of human M21 cells to vitronectin
Measurement: IC50 = 39500 nM (pChEMBL 4.400000095367432)
Descriptors: MW 313.2, ALogP 2.55, HBA 2, HBD 5, PSA 97.78, QED 0.31
Compound (SMILES): N=C(N)NC(=N)Nc1ccc(Cl)cc1Cl
InChIKey: YUOBDYAVSVCCNI-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta3 mediated cell adhesion of human M21 cells to vitronectin
Measurement: IC50 = 66900 nM (pChEMBL 4.170000076293945)
Descriptors: MW 246.1, ALogP 1.82, HBA 2, HBD 5, PSA 97.78, QED 0.39
Compound (SMILES): N=C(N)NC(=N)Nc1ccc(F)c(Cl)c1
InChIKey: WEVBBIBQCXPDKL-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta3 mediated cell adhesion of human M21 cells to vitronectin
Measurement: IC50 = 97300 nM (pChEMBL 4.010000228881836)
Descriptors: MW 229.65, ALogP 1.31, HBA 2, HBD 5, PSA 97.78, QED 0.37
Compound (SMILES): CC(C)(C)NC1=NCCNC(c2ccccc2)=C1
InChIKey: GWYCOTJQPGWSMJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 243.35, ALogP 2.42, HBA 3, HBD 2, PSA 36.42, QED 0.79
Compound (SMILES): Cc1ccc(C2=CC(NC(C)(C)C)=NCCN2)cc1
InChIKey: IFEOHSTXNWWLJY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in CHOK1 cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 257.38, ALogP 2.73, HBA 3, HBD 2, PSA 36.42, QED 0.81
Compound (SMILES): CCC1(NC2=NCCNC(c3ccc(F)cc3)=C2)CCCC1
InChIKey: HUXJJXGLYXULJW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in CHOK1 cells
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 301.41, ALogP 3.48, HBA 3, HBD 2, PSA 36.42, QED 0.9
Compound (SMILES): CCC1(NC2=NCCNC(c3ccc(F)cc3F)=C2)CCCC1
InChIKey: SQBGPLLCLFWTHC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity to rat 5HT2A receptor
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 319.4, ALogP 3.62, HBA 3, HBD 2, PSA 36.42, QED 0.89
Compound (SMILES): CC(C)(NC1=NCCNC(c2ccc(F)cc2F)=C1)C1CCC1
InChIKey: JWZBRHICAGOWSR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in CHOK1 cells
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 319.4, ALogP 3.48, HBA 3, HBD 2, PSA 36.42, QED 0.89
Compound (SMILES): CCOC(Cc1ccc(OCCCc2nc(-c3ccccc3)oc2C)cn1)C(=O)O
InChIKey: QOQHJKLBIHRPEG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radiolabeled darglitazone from human PPAR gamma by SPA assay
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 410.47, ALogP 4.09, HBA 6, HBD 1, PSA 94.68, QED 0.48
Compound (SMILES): C[C@@H](Nc1nccc(-c2c(-c3ccc(F)cc3)nc3cc(CN(C)C)ccn23)n1)c1ccccc1
InChIKey: VPZSMAJTUGVZFW-LJQANCHMSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella PKG
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 466.56, ALogP 5.83, HBA 6, HBD 1, PSA 58.35, QED 0.33
Compound (SMILES): C[C@H](Nc1nccc(-c2c(-c3ccc(F)cc3)nc3cc(CN(C)C)ccn23)n1)c1ccccc1
InChIKey: VPZSMAJTUGVZFW-IBGZPJMESA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella PKG
Measurement: IC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 466.56, ALogP 5.83, HBA 6, HBD 1, PSA 58.35, QED 0.33
Compound (SMILES): CCN(CC)C1=NCCNC(c2ccc(C)cc2)=C1
InChIKey: JLYDTHJIPVXXIE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in CHOK1 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 257.38, ALogP 2.68, HBA 3, HBD 1, PSA 27.63, QED 0.9
Compound (SMILES): Cc1ccc(C2=CC(N3CCNCC3)=NCCN2)cc1
InChIKey: QOPHIHKLLMGENT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in CHOK1 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 270.38, ALogP 1.24, HBA 4, HBD 2, PSA 39.66, QED 0.81
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)cc(O)c(-c4cc(-c5cc(=O)c6c(O)cc(O)cc6o5)ccc4O)c3o2)cc1
InChIKey: RBTRUVNXLDXHBJ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 after 60 mins by FRET assay
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 552.49, ALogP 5.44, HBA 10, HBD 5, PSA 170.8, QED 0.19
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)cc(OC)c(-c4cc(-c5cc(=O)c6c(O)cc(O)cc6o5)ccc4O)c3o2)cc1
InChIKey: SQGLUEWZRKIEGS-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 after 60 mins by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 566.52, ALogP 5.74, HBA 10, HBD 4, PSA 159.8, QED 0.2
Compound (SMILES): COc1ccc(-c2nc(CCOc3ccc(CC4(C(=O)O)CCCO4)nc3)c(C)o2)cc1
InChIKey: YYRRZFCGMQUACY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radiolabeled darglitazone from human PPAR gamma by SPA assay
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 438.48, ALogP 3.85, HBA 7, HBD 1, PSA 103.91, QED 0.54
Compound (SMILES): Cc1oc(-c2ccc(Cl)cc2)nc1CCOc1ccc(CC2(C(=O)O)CCCO2)nc1
InChIKey: NSSDNGCVMTYQEN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radiolabeled darglitazone from human PPAR gamma by SPA assay
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 442.9, ALogP 4.5, HBA 6, HBD 1, PSA 94.68, QED 0.55
Compound (SMILES): Cc1ccc(Cl)cc1NC(=N)NC(=N)N
InChIKey: SJPLIZPAHCNLFD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 225.68, ALogP 1.48, HBA 2, HBD 5, PSA 97.78, QED 0.37
Compound (SMILES): CN(C)Cc1ccn2c(-c3ccnc(N(C)Cc4ccccc4)n3)c(-c3ccc(F)cc3)nc2c1
InChIKey: LTUUQWYPGMMJAR-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella PKG
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 466.56, ALogP 5.3, HBA 6, HBD 0, PSA 49.56, QED 0.33
Compound (SMILES): Cc1ccccc1C1=CC(NC(C)(C)C)=NCCN1
InChIKey: WFQHOINSWLZFOC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in CHOK1 cells
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 257.38, ALogP 2.73, HBA 3, HBD 2, PSA 36.42, QED 0.81
Compound (SMILES): CC(C)(Cc1ccccc1)NC1=NCCNC(c2ccccc2F)=C1
InChIKey: HFLSARBZSBXRJZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in CHOK1 cells
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 337.44, ALogP 3.78, HBA 3, HBD 2, PSA 36.42, QED 0.89
Compound (SMILES): CCC1(NC2=NCCNC(c3ccccc3F)=C2)CCCC1
InChIKey: HEIQANPLPPUURQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in CHOK1 cells
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 301.41, ALogP 3.48, HBA 3, HBD 2, PSA 36.42, QED 0.9
Compound (SMILES): CCN(CC)C1=NCCNC(c2ccccc2F)=C1
InChIKey: WWCXDIRSDFKQDA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in CHOK1 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 261.34, ALogP 2.51, HBA 3, HBD 1, PSA 27.63, QED 0.91
Compound (SMILES): COc1cccc(-c2nc(CCOc3ccc(CC4(C(=O)O)CCCO4)nc3)c(C)o2)c1
InChIKey: PPRCLJWREXFILH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radiolabeled darglitazone from human PPAR gamma by SPA assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 438.48, ALogP 3.85, HBA 7, HBD 1, PSA 103.91, QED 0.54
Compound (SMILES): CN(C)Cc1ccn2c(-c3ccnc(OCc4ccccc4)n3)c(-c3ccc(F)cc3)nc2c1
InChIKey: ZDFQNQKEWDQPKE-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella PKG
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 453.52, ALogP 5.24, HBA 6, HBD 0, PSA 55.55, QED 0.34
Compound (SMILES): COc1ccc(C2=CC(NC(C)(C)C)=NCCN2)cc1
InChIKey: VQCNZOZVOVKWNU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in CHOK1 cells
Measurement: IC50 = 534 nM (pChEMBL 6.269999980926514)
Descriptors: MW 273.38, ALogP 2.43, HBA 4, HBD 2, PSA 45.65, QED 0.87
Compound (SMILES): CCC(CC)(CC)NC1=NCCNC(c2ccc(F)cc2F)=C1
InChIKey: IAAGTZGGIXMUPK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 321.42, ALogP 3.87, HBA 3, HBD 2, PSA 36.42, QED 0.86
Compound (SMILES): Cc1ccc(C2=CC(NC(C)(C)Cc3ccccc3)=NCCN2)cc1
InChIKey: JDVROHYUNYELGG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in CHOK1 cells
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 333.48, ALogP 3.95, HBA 3, HBD 2, PSA 36.42, QED 0.89
Compound (SMILES): CCN(CCO)Cc1ccn2c(-c3ccnc([C@@H](C)c4ccccc4)n3)c(-c3ccc(F)cc3)nc2c1
InChIKey: PCCWAATWIVPODZ-NRFANRHFSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella PKG
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 495.6, ALogP 5.56, HBA 6, HBD 1, PSA 66.55, QED 0.29
Compound (SMILES): C[C@@H](c1ccccc1)c1nccc(-c2c(-c3ccc(F)cc3)nc3cc(CN(C)CCO)ccn23)n1
InChIKey: JKNXXLGFUXVVPB-FQEVSTJZSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella PKG
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 481.58, ALogP 5.17, HBA 6, HBD 1, PSA 66.55, QED 0.33
Compound (SMILES): N[C@@H](CCC(=O)N[C@@H](CSCc1ccc(Br)cc1)C(=O)NCC(=O)O)C(=O)O
InChIKey: HMNYAPVDRLKBJH-STQMWFEESA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Ability to inhibit yeast glyoxalase I enzyme in 0.05 M phosphate buffer, pH 6.6, 30 degree C
Measurement: Ki = 9140 nM (pChEMBL 5.039999961853027)
Descriptors: MW 476.35, ALogP 0.56, HBA 6, HBD 5, PSA 158.82, QED 0.29
Compound (SMILES): Cc1cccc(-c2nc(CCOc3ccc(CC4(C(=O)O)CCCO4)nc3)c(C)o2)c1
InChIKey: QEQCZUPXQNXGFY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radiolabeled darglitazone from human PPAR gamma by SPA assay
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 422.48, ALogP 4.15, HBA 6, HBD 1, PSA 94.68, QED 0.58
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cnc(CC2(C(=O)O)CCCO2)cn1
InChIKey: MAONNETYMMEJLZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radiolabeled darglitazone from human PPAR gamma by SPA assay
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 409.44, ALogP 3.24, HBA 7, HBD 1, PSA 107.57, QED 0.6
Compound (SMILES): CC(C)(C)NC1=NCCNC(c2ccccc2F)=C1
InChIKey: NGDRNYJZVVTUJC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in CHOK1 cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 261.34, ALogP 2.56, HBA 3, HBD 2, PSA 36.42, QED 0.81
Compound (SMILES): CCN(C)Cc1ccn2c(-c3ccnc([C@@H](C)c4ccccc4)n3)c(-c3ccc(F)cc3)nc2c1
InChIKey: MEOSPERBNLGZCU-FQEVSTJZSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella PKG
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 465.58, ALogP 6.2, HBA 5, HBD 0, PSA 46.32, QED 0.29
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ncc(CC2(C(=O)O)CCCO2)cn1
InChIKey: KGTUYJFJDIORDD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radiolabeled darglitazone from human PPAR gamma by SPA assay
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 409.44, ALogP 3.24, HBA 7, HBD 1, PSA 107.57, QED 0.6
Compound (SMILES): CCNCc1ccn2c(-c3ccnc([C@@H](C)c4ccccc4)n3)c(-c3ccc(F)cc3)nc2c1
InChIKey: XUAOWPIQLNDRAO-IBGZPJMESA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella PKG
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 451.55, ALogP 5.86, HBA 5, HBD 1, PSA 55.11, QED 0.34
Compound (SMILES): CNCc1ccn2c(-c3ccnc([C@@H](C)c4ccccc4)n3)c(-c3ccc(F)cc3)nc2c1
InChIKey: FHGDBMUFZVSEES-SFHVURJKSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella PKG
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 437.52, ALogP 5.47, HBA 5, HBD 1, PSA 55.11, QED 0.38
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@]2(C(=O)O)CCCO2)nc1
InChIKey: OYWWKKYTRPWVCD-HSZRJFAPSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radiolabeled darglitazone from human PPAR gamma by SPA assay
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 408.45, ALogP 3.84, HBA 6, HBD 1, PSA 94.68, QED 0.6