lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)N1CC2(CC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: YZXVQIOBIKCYRB-IRXDYDNUSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Binding affinity to MMP3
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 436.53, ALogP 0.27, HBA 6, HBD 2, PSA 110.26, QED 0.52
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(Cc4noc(-c5ccccc5)n4)c3)nc2n(CCC)c1=O
InChIKey: FUKUTZINQOQZRW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 460.5, ALogP 2.67, HBA 10, HBD 1, PSA 129.42, QED 0.38
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(Cc4cc(-c5ccccc5)on4)c3)nc2n(CCC)c1=O
InChIKey: QHQXJNOXMJZDGX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 459.51, ALogP 3.27, HBA 9, HBD 1, PSA 116.53, QED 0.38
Compound (SMILES): O=C(NO)[C@H]1CC2(CC2)CN[C@@H]1C(=O)N1CCC(c2ccccc2)C1
InChIKey: XKPUKZQRNSFQLM-YVZMLIKISA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Binding affinity to MMP3
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 343.43, ALogP 1.27, HBA 4, HBD 3, PSA 81.67, QED 0.57
Compound (SMILES): COC(=O)N1CC2(CC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CC=C(c2ccccc2)C1
InChIKey: DAWQVDWNIUMYHC-IRXDYDNUSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Binding affinity to MMP3
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 399.45, ALogP 1.65, HBA 5, HBD 2, PSA 99.18, QED 0.59
Compound (SMILES): COc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1
InChIKey: XUZHCCAAZQQUBN-LFIBNONCSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 285.37, ALogP 3.02, HBA 3, HBD 2, PSA 45.65, QED 0.51
Compound (SMILES): O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)ccc21
InChIKey: FURUXTVZLHCCNA-AWEZNQCLSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B assessed as hydrolysis of p-nitrophenyl phosphate after 30 mins
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 256.26, ALogP 2.8, HBA 4, HBD 2, PSA 66.76, QED 0.82
Compound (SMILES): CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(Nc4cccc(Br)n4)s3)ccc2C)CC1
InChIKey: WAIWXFGIIWQVMF-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 532.49, ALogP 4.81, HBA 7, HBD 1, PSA 78.43, QED 0.48
Compound (SMILES): CNCCN(C)C(=O)c1cc(Sc2cnc(Nc3cccc(Br)n3)s2)ccc1C
InChIKey: KOCGMVOWSRIEAZ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of Met
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 492.47, ALogP 4.8, HBA 7, HBD 2, PSA 70.15, QED 0.44
Compound (SMILES): Cc1ccc(Sc2cnc(Nc3cccc(Br)n3)s2)cc1C(=O)N1CCN(C(=O)CN)CC1
InChIKey: KVPNOQAXVUMKFJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of Met
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 547.5, ALogP 3.75, HBA 8, HBD 2, PSA 104.45, QED 0.45
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CC4(C[C@@H]3C(=O)NO)OCCO4)cc2)c2ccccc2n1
InChIKey: KRGIXMSVPSMLII-JTHBVZDNSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity to MMP2
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 477.52, ALogP 2.88, HBA 7, HBD 3, PSA 119.01, QED 0.37
Compound (SMILES): Cc1ccc(Sc2cnc(Nc3cccc(Br)n3)s2)cc1C(=O)N1CCN(C(=O)[C@H](C)N)CC1
InChIKey: CFVOAVDAPUQRNK-HNNXBMFYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of Met
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 561.53, ALogP 4.14, HBA 8, HBD 2, PSA 104.45, QED 0.44
Compound (SMILES): Cc1ccc(Sc2cnc(Nc3cccc(Br)n3)s2)cc1C(=O)N1CCN(C(=O)[C@@H](C)N)CC1
InChIKey: CFVOAVDAPUQRNK-OAHLLOKOSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of Met
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 561.53, ALogP 4.14, HBA 8, HBD 2, PSA 104.45, QED 0.44
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3C[C@@]4(CCCO4)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: AZIJSGUGQIBFMD-CAKYRVLISA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: Ki = 1447 nM (pChEMBL 5.840000152587891)
Descriptors: MW 475.55, ALogP 3.69, HBA 6, HBD 3, PSA 109.78, QED 0.37
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3C[C@]4(CCCO4)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: AZIJSGUGQIBFMD-LLGBQNBKSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: Ki = 1246 nM (pChEMBL 5.900000095367432)
Descriptors: MW 475.55, ALogP 3.69, HBA 6, HBD 3, PSA 109.78, QED 0.37
Compound (SMILES): CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: BKIADFDXLKFQRT-CCKFTAQKSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15085
Assay: Inhibition of human recombinant carboxy peptidase A1 by fluorescence assay
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 371.5, ALogP 3.81, HBA 3, HBD 3, PSA 66.4, QED 0.62
Compound (SMILES): CC[C@@H](C)[C@H](S)C(=O)NCC(=O)O
InChIKey: OKMLPKRGXRLVMI-VDTYLAMSSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15085
Assay: Inhibition of human recombinant CpA by fluorescence assay
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 205.28, ALogP 0.53, HBA 3, HBD 3, PSA 66.4, QED 0.57
Compound (SMILES): CC[C@@H](C)[C@H](S)C(=O)N[C@@H](C)C(=O)O
InChIKey: OUSUIQLLVUDFMT-VQVTYTSYSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15085
Assay: Inhibition of human recombinant CpA by fluorescence assay
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 219.31, ALogP 0.92, HBA 3, HBD 3, PSA 66.4, QED 0.6
Compound (SMILES): CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: DPPTZNUVUSKYMF-WXHSDQCUSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15085
Assay: Inhibition of human recombinant CpA by fluorescence assay
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 295.4, ALogP 2.14, HBA 3, HBD 3, PSA 66.4, QED 0.68
Compound (SMILES): CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: KSLQUEKUGQKSAJ-ICCXJUOJSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15085
Assay: Inhibition of human recombinant CpA by fluorescence assay
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 311.4, ALogP 1.85, HBA 4, HBD 4, PSA 86.63, QED 0.58
Compound (SMILES): CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)O
InChIKey: ASOTUXAPLNMLBP-DQYPLSBCSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15085
Assay: Inhibition of human recombinant CpA by fluorescence assay
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 345.46, ALogP 3.3, HBA 3, HBD 3, PSA 66.4, QED 0.67
Compound (SMILES): CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)O
InChIKey: DOLNCCYFNWYJPI-DQYPLSBCSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15085
Assay: Inhibition of human recombinant CpA by fluorescence assay
Measurement: Ki = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 345.46, ALogP 3.3, HBA 3, HBD 3, PSA 66.4, QED 0.67
Compound (SMILES): CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1ccccc1-c1ccccc1)C(=O)O
InChIKey: JIKXDFOHRKWQIU-CCKFTAQKSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15085
Assay: Inhibition of human recombinant CpA by fluorescence assay
Measurement: Ki = 9900 nM (pChEMBL 5)
Descriptors: MW 371.5, ALogP 3.81, HBA 3, HBD 3, PSA 66.4, QED 0.62
Compound (SMILES): CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1cccc(-c2ccccc2)c1)C(=O)O
InChIKey: RZCHYBYQQJXXGU-CCKFTAQKSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15085
Assay: Inhibition of human recombinant CpA by fluorescence assay
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 371.5, ALogP 3.81, HBA 3, HBD 3, PSA 66.4, QED 0.62
Compound (SMILES): CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1ccccc1Oc1ccccc1)C(=O)O
InChIKey: NJJGKDPBXMIWPF-LJHODMEESA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15085
Assay: Inhibition of human recombinant CpA by fluorescence assay
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 387.5, ALogP 3.94, HBA 4, HBD 3, PSA 75.63, QED 0.57
Compound (SMILES): CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1cccc(Oc2ccccc2)c1)C(=O)O
InChIKey: BVTSBOHKQXLEPE-CCKFTAQKSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15085
Assay: Inhibition of human recombinant CpA by fluorescence assay
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 387.5, ALogP 3.94, HBA 4, HBD 3, PSA 75.63, QED 0.57
Compound (SMILES): CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1ccc(Oc2ccccc2)cc1)C(=O)O
InChIKey: HRBJATPCNVWLGP-CCKFTAQKSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15085
Assay: Inhibition of human recombinant CpA by fluorescence assay
Measurement: Ki = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 387.5, ALogP 3.94, HBA 4, HBD 3, PSA 75.63, QED 0.57
Compound (SMILES): CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1ccccc1OCc1ccccc1)C(=O)O
InChIKey: KWBQBHZSTYVPSB-BPAFIMBUSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15085
Assay: Inhibition of human recombinant CpA by fluorescence assay
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 401.53, ALogP 3.72, HBA 4, HBD 3, PSA 75.63, QED 0.53
Compound (SMILES): CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1cccc(OCc2ccccc2)c1)C(=O)O
InChIKey: HSJQIQUIXIQNLN-XPGWFJOJSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15085
Assay: Inhibition of human recombinant CpA by fluorescence assay
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 401.53, ALogP 3.72, HBA 4, HBD 3, PSA 75.63, QED 0.53
Compound (SMILES): CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O
InChIKey: RUTFYHHMLQZRQB-XPGWFJOJSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15085
Assay: Inhibition of human recombinant CpA by fluorescence assay
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 401.53, ALogP 3.72, HBA 4, HBD 3, PSA 75.63, QED 0.53
Compound (SMILES): CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1ccc(OCc2ccc(F)cc2)cc1)C(=O)O
InChIKey: KZAYYAIBZWKHEY-UAOJZALGSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15085
Assay: Inhibition of human recombinant CpA by fluorescence assay
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 419.52, ALogP 3.86, HBA 4, HBD 3, PSA 75.63, QED 0.51
Compound (SMILES): CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1ccc(OCc2ccc(F)cc2F)cc1)C(=O)O
InChIKey: UHSLUGVLSJUOHH-CWVNLOTRSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15085
Assay: Inhibition of human recombinant CpA by fluorescence assay
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 437.51, ALogP 4, HBA 4, HBD 3, PSA 75.63, QED 0.49
Compound (SMILES): CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1ccc(OCc2ccc(F)c(F)c2)cc1)C(=O)O
InChIKey: RBSIIEZEHKNSIW-CWVNLOTRSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15085
Assay: Inhibition of human recombinant CpA by fluorescence assay
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 437.51, ALogP 4, HBA 4, HBD 3, PSA 75.63, QED 0.49
Compound (SMILES): CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1ccc(OCc2ccc(C(F)(F)F)cc2)cc1)C(=O)O
InChIKey: SPKWKCKXVBTLTB-UAOJZALGSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15085
Assay: Inhibition of human recombinant CpA by fluorescence assay
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 469.53, ALogP 4.74, HBA 4, HBD 3, PSA 75.63, QED 0.44
Compound (SMILES): CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1ccc(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1)C(=O)O
InChIKey: XQUOBCBFYSAISV-CWVNLOTRSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15085
Assay: Inhibition of human recombinant CpA by fluorescence assay
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 537.52, ALogP 5.76, HBA 4, HBD 3, PSA 75.63, QED 0.27
Compound (SMILES): O=C(NC1CCc2ccc(CCN3CCN(c4nsc5ccccc45)CC3)cc21)C(F)(F)F
InChIKey: ZUJPXZIUFHGAJI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel expressed in HEK293 cells
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 474.55, ALogP 4.33, HBA 5, HBD 1, PSA 48.47, QED 0.6
Compound (SMILES): NC1CCc2ccc(CCN3CCN(c4nsc5ccccc45)CC3)cc21
InChIKey: QLWUWVNGTYIEIX-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Displacement of [3H]prazosin from rat adrenergic alpha1A receptor expressed in fibroblast cells
Measurement: Ki = 2.72 nM (pChEMBL 8.5600004196167)
Descriptors: MW 378.55, ALogP 3.61, HBA 5, HBD 1, PSA 45.39, QED 0.75
Compound (SMILES): CC(=O)NC1CCc2ccc(CCN3CCN(c4nsc5ccccc45)CC3)cc21
InChIKey: ACZCVZUKGWGYJX-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Displacement of [3H]prazosin from rat adrenergic alpha1A receptor expressed in fibroblast cells
Measurement: Ki = 1.34 nM (pChEMBL 8.869999885559082)
Descriptors: MW 420.58, ALogP 3.78, HBA 5, HBD 1, PSA 48.47, QED 0.68
Compound (SMILES): CCC(=O)NC1CCc2ccc(CCN3CCN(c4nsc5ccccc45)CC3)cc21
InChIKey: GMJXFEMNNKZIHB-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Displacement of [3H]prazosin from rat adrenergic alpha1A receptor expressed in fibroblast cells
Measurement: Ki = 3.03 nM (pChEMBL 8.520000457763672)
Descriptors: MW 434.61, ALogP 4.17, HBA 5, HBD 1, PSA 48.47, QED 0.63
Compound (SMILES): CCCC(=O)NC1CCc2ccc(CCN3CCN(c4nsc5ccccc45)CC3)cc21
InChIKey: NDJMUWDIDQMYFY-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Displacement of [3H]prazosin from rat adrenergic alpha1A receptor expressed in fibroblast cells
Measurement: Ki = 3.96 nM (pChEMBL 8.399999618530273)
Descriptors: MW 448.64, ALogP 4.56, HBA 5, HBD 1, PSA 48.47, QED 0.58
Compound (SMILES): O=C(NC1CCc2ccc(CCN3CCN(c4nsc5ccccc45)CC3)cc21)C1CC1
InChIKey: GYVLPHYAFKCJIG-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Displacement of [3H]prazosin from rat adrenergic alpha1A receptor expressed in fibroblast cells
Measurement: Ki = 2.22 nM (pChEMBL 8.649999618530273)
Descriptors: MW 446.62, ALogP 4.17, HBA 5, HBD 1, PSA 48.47, QED 0.62
Compound (SMILES): CC(C)C(=O)NC1CCc2ccc(CCN3CCN(c4nsc5ccccc45)CC3)cc21
InChIKey: NDCFZCPGTKKFMD-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Displacement of [3H]prazosin from rat adrenergic alpha1A receptor expressed in fibroblast cells
Measurement: Ki = 3.61 nM (pChEMBL 8.4399995803833)
Descriptors: MW 448.64, ALogP 4.42, HBA 5, HBD 1, PSA 48.47, QED 0.61
Compound (SMILES): O=C(NC1CCc2ccc(CCN3CCN(c4nsc5ccccc45)CC3)cc21)c1ccccc1
InChIKey: AXDZGPVPBMNCMT-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Displacement of [3H]prazosin from rat adrenergic alpha1A receptor expressed in fibroblast cells
Measurement: Ki = 10.91 nM (pChEMBL 7.960000038146973)
Descriptors: MW 482.65, ALogP 5.08, HBA 5, HBD 1, PSA 48.47, QED 0.42
Compound (SMILES): Cc1ccc(C(=O)NC2CCc3ccc(CCN4CCN(c5nsc6ccccc56)CC4)cc32)cc1
InChIKey: ZAAQJDPTTZJUDL-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Displacement of [3H]prazosin from rat adrenergic alpha1A receptor expressed in fibroblast cells
Measurement: Ki = 13.54 nM (pChEMBL 7.869999885559082)
Descriptors: MW 496.68, ALogP 5.39, HBA 5, HBD 1, PSA 48.47, QED 0.39
Compound (SMILES): O=C(NC1CCc2ccc(CCN3CCN(c4nsc5ccccc45)CC3)cc21)c1ccc(Cl)cc1
InChIKey: PHDDUIXSXSRRQU-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Displacement of [3H]prazosin from rat adrenergic alpha1A receptor expressed in fibroblast cells
Measurement: Ki = 5.64 nM (pChEMBL 8.25)
Descriptors: MW 517.1, ALogP 5.73, HBA 5, HBD 1, PSA 48.47, QED 0.36
Compound (SMILES): O=C(NC1CCc2ccc(CCN3CCN(c4nsc5ccccc45)CC3)cc21)c1ccc(F)cc1
InChIKey: ZBUMCITULAAXBQ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Displacement of [3H]prazosin from rat adrenergic alpha1A receptor expressed in fibroblast cells
Measurement: Ki = 10.26 nM (pChEMBL 7.989999771118164)
Descriptors: MW 500.64, ALogP 5.22, HBA 5, HBD 1, PSA 48.47, QED 0.39
Compound (SMILES): O=C(NC1CCc2ccc(CCN3CCN(c4nsc5ccccc45)CC3)cc21)c1cccnc1
InChIKey: CXZDAMKDHUXFMW-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Displacement of [3H]prazosin from rat adrenergic alpha1A receptor expressed in fibroblast cells
Measurement: Ki = 3.31 nM (pChEMBL 8.479999542236328)
Descriptors: MW 483.64, ALogP 4.47, HBA 6, HBD 1, PSA 61.36, QED 0.44
Compound (SMILES): O=C(Cc1ccccc1)NC1CCc2ccc(CCN3CCN(c4nsc5ccccc45)CC3)cc21
InChIKey: AKTHZRZKYPJJRC-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Displacement of [3H]prazosin from rat adrenergic alpha1A receptor expressed in fibroblast cells
Measurement: Ki = 5.27 nM (pChEMBL 8.279999732971191)
Descriptors: MW 496.68, ALogP 5.01, HBA 5, HBD 1, PSA 48.47, QED 0.39
Compound (SMILES): O=C(CCc1ccccc1)NC1CCc2ccc(CCN3CCN(c4nsc5ccccc45)CC3)cc21
InChIKey: WLZVXPFXXASTLW-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Displacement of [3H]prazosin from rat adrenergic alpha1A receptor expressed in fibroblast cells
Measurement: Ki = 10.33 nM (pChEMBL 7.989999771118164)
Descriptors: MW 510.71, ALogP 5.4, HBA 5, HBD 1, PSA 48.47, QED 0.34
Compound (SMILES): Cc1nnc(S/C(=C/c2ccc(-c3cc(Cl)ccc3C)o2)C(=O)O)[nH]1
InChIKey: HAQIFVQHRZHBAY-OVCLIPMQSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 375.84, ALogP 4.55, HBA 5, HBD 2, PSA 92.01, QED 0.5
Compound (SMILES): O=C(NC1CCc2ccc(CCN3CCN(c4nsc5ccccc45)CC3)cc21)c1ccco1
InChIKey: XBIPCIFARHCNNE-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Displacement of [3H]prazosin from rat adrenergic alpha1A receptor expressed in fibroblast cells
Measurement: Ki = 1.38 nM (pChEMBL 8.859999656677246)
Descriptors: MW 472.61, ALogP 4.67, HBA 6, HBD 1, PSA 61.61, QED 0.44
Compound (SMILES): CN1C[C@H](C(=O)N2CCN(c3cccc(=O)n3C)CC2)C[C@@H]2c3cccc4[nH]c(Br)c(c34)C[C@H]21
InChIKey: AWFDCTXCTHGORH-HGHGUNKESA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity to human recombinant sst2 receptor
Measurement: Kd = 12302.69 nM (pChEMBL 4.909999847412109)
Descriptors: MW 524.46, ALogP 2.94, HBA 5, HBD 1, PSA 64.58, QED 0.56
Compound (SMILES): O=C(NC1CCc2ccc(CCN3CCN(c4nsc5ccccc45)CC3)cc21)c1ccno1
InChIKey: LHFRREYTABIJEO-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Displacement of [3H]prazosin from rat adrenergic alpha1A receptor expressed in fibroblast cells
Measurement: Ki = 1.88 nM (pChEMBL 8.729999542236328)
Descriptors: MW 473.6, ALogP 4.07, HBA 7, HBD 1, PSA 74.5, QED 0.46
Compound (SMILES): O=C(NC1CCc2cc(CCN3CCN(c4nsc5ccccc45)CC3)ccc21)C(F)(F)F
InChIKey: NATFNVDYLPURMJ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Displacement of [3H]prazosin from rat adrenergic alpha1A receptor expressed in fibroblast cells
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 474.55, ALogP 4.33, HBA 5, HBD 1, PSA 48.47, QED 0.6
Compound (SMILES): CC(=O)NC1CCc2cc(CCN3CCN(c4nsc5ccccc45)CC3)ccc21
InChIKey: IKINOGQZTQWAIL-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Displacement of [3H]prazosin from rat adrenergic alpha1A receptor expressed in fibroblast cells
Measurement: Ki = 3.18 nM (pChEMBL 8.5)
Descriptors: MW 420.58, ALogP 3.78, HBA 5, HBD 1, PSA 48.47, QED 0.68
Compound (SMILES): CCC(=O)NC1CCc2cc(CCN3CCN(c4nsc5ccccc45)CC3)ccc21
InChIKey: BNPYZAAZLNWAPS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel expressed in HEK293 cells
Measurement: Ki = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 434.61, ALogP 4.17, HBA 5, HBD 1, PSA 48.47, QED 0.63
Compound (SMILES): CCCC(=O)NC1CCc2cc(CCN3CCN(c4nsc5ccccc45)CC3)ccc21
InChIKey: KVDPUCCGORKFOD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel expressed in HEK293 cells
Measurement: Ki = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 448.64, ALogP 4.56, HBA 5, HBD 1, PSA 48.47, QED 0.58
Compound (SMILES): O=C(NC1CCc2cc(CCN3CCN(c4nsc5ccccc45)CC3)ccc21)C1CC1
InChIKey: LSIUKLXQSPBSEE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel expressed in HEK293 cells
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 446.62, ALogP 4.17, HBA 5, HBD 1, PSA 48.47, QED 0.62
Compound (SMILES): CC(C)C(=O)NC1CCc2cc(CCN3CCN(c4nsc5ccccc45)CC3)ccc21
InChIKey: FQBBSOFRGNNFDV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel expressed in HEK293 cells
Measurement: Ki = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 448.64, ALogP 4.42, HBA 5, HBD 1, PSA 48.47, QED 0.61
Compound (SMILES): O=C(NC1CCc2cc(CCN3CCN(c4nsc5ccccc45)CC3)ccc21)c1ccc(F)cc1
InChIKey: PHCUGENQVJPTLC-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Displacement of [3H]prazosin from rat adrenergic alpha1A receptor expressed in fibroblast cells
Measurement: Ki = 15.58 nM (pChEMBL 7.809999942779541)
Descriptors: MW 500.64, ALogP 5.22, HBA 5, HBD 1, PSA 48.47, QED 0.39
Compound (SMILES): O=C(NC1CCc2cc(CCN3CCN(c4nsc5ccccc45)CC3)ccc21)c1cccnc1
InChIKey: GFQPGTMHAHWZHS-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Displacement of [3H]prazosin from rat adrenergic alpha1A receptor expressed in fibroblast cells
Measurement: Ki = 17.37 nM (pChEMBL 7.760000228881836)
Descriptors: MW 483.64, ALogP 4.47, HBA 6, HBD 1, PSA 61.36, QED 0.44
Compound (SMILES): CN1C[C@H](C(=O)N2CCN(c3ccc4nonc4c3)CC2)C[C@@H]2c3cccc4[nH]c(Br)c(c34)C[C@H]21
InChIKey: GZFMZJDVLOZLLL-OMXJDXKCSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity to human recombinant sst2 receptor
Measurement: Kd = 6760.83 nM (pChEMBL 5.170000076293945)
Descriptors: MW 535.45, ALogP 3.78, HBA 6, HBD 1, PSA 81.5, QED 0.42
Compound (SMILES): CN1C[C@@H](C(=O)N2CCN(c3cccc(=O)n3C)CC2)C[C@H]2c3cccc4[nH]c(Br)c(c34)C[C@@H]21
InChIKey: AWFDCTXCTHGORH-MDKPJZGXSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity to human recombinant sst2 receptor
Measurement: Kd = 9332.54 nM (pChEMBL 5.03000020980835)
Descriptors: MW 524.46, ALogP 2.94, HBA 5, HBD 1, PSA 64.58, QED 0.56
Compound (SMILES): CN1C[C@@H](C(=O)N2CCN(c3ccc4nonc4c3)CC2)C[C@H]2c3cccc4[nH]c(Br)c(c34)C[C@@H]21
InChIKey: GZFMZJDVLOZLLL-WIRVKHDMSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity to human recombinant sst2 receptor
Measurement: Kd = 3890.45 nM (pChEMBL 5.409999847412109)
Descriptors: MW 535.45, ALogP 3.78, HBA 6, HBD 1, PSA 81.5, QED 0.42
Compound (SMILES): COc1cc(N[C@@H](C)CCCN)c2ncccc2c1
InChIKey: INDBQLZJXZLFIT-NSHDSACASA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 3539.7 nM (pChEMBL 5.449999809265137)
Descriptors: MW 259.35, ALogP 2.78, HBA 4, HBD 2, PSA 60.17, QED 0.84
Compound (SMILES): C[C@@H](CN1c2ccccc2Sc2ccccc21)N(C)C
InChIKey: PWWVAXIEGOYWEE-ZDUSSCGKSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 284.43, ALogP 4.24, HBA 3, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): CCCc1cc(=O)[nH]c(=S)[nH]1
InChIKey: KNAHARQHSZJURB-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 170.24, ALogP 1.38, HBA 2, HBD 2, PSA 48.65, QED 0.66
Compound (SMILES): C[C@@H]1O[C@@H](O[C@@H]2C=C3CC[C@@H]4[C@H](CC[C@]5(C)[C@@H](c6ccc(=O)oc6)CC[C@]45O)[C@@]3(C)CC2)[C@H](O)[C@H](O)[C@H]1O
InChIKey: MYEJFUXQJGHEQK-ALRJYLEOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 530.66, ALogP 3.01, HBA 8, HBD 4, PSA 129.59, QED 0.44
Compound (SMILES): COc1ccc(S(=O)(=O)N2CN(Cc3ccccc3)C(=O)CC2C(=O)NO)cc1
InChIKey: SUSMVCKSLVPRCL-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP-8 (unknown origin)
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 419.46, ALogP 0.95, HBA 6, HBD 2, PSA 116.25, QED 0.53
Compound (SMILES): Cc1scc2c1N(C(=O)CN1CCN(C)CC1)c1ccccc1NC2=O
InChIKey: VSWPGAIWKHPTKX-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 370.48, ALogP 2.53, HBA 5, HBD 1, PSA 55.89, QED 0.88
Compound (SMILES): COc1c2ccoc2nc2c(OC)cccc12
InChIKey: KFBCTNNQFGONHB-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 229.24, ALogP 3, HBA 4, HBD 0, PSA 44.49, QED 0.68
Compound (SMILES): COc1cc2ccc(=O)oc2c(OC)c1OC
InChIKey: RAYQKHLZHPFYEJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 236.22, ALogP 1.82, HBA 5, HBD 0, PSA 57.9, QED 0.76
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@H]2CCCC[C@@H]21
InChIKey: VXFJYXUZANRPDJ-WTNASJBWSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 430.55, ALogP 2.77, HBA 5, HBD 2, PSA 95.94, QED 0.59
Compound (SMILES): COc1ccc([C@@H](CN(C)C)C2(O)CCCCC2)cc1
InChIKey: PNVNVHUZROJLTJ-MRXNPFEDSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT (unknown origin) assessed as dopamine reuptake
Measurement: IC50 = 4430 nM (pChEMBL 5.349999904632568)
Descriptors: MW 277.41, ALogP 3.04, HBA 3, HBD 1, PSA 32.7, QED 0.9
Compound (SMILES): CCCc1nc(C)c2c(=O)nc(-c3cc(S(=O)(=O)N4CCN(CC)CC4)ccc3OCC)[nH]n12
InChIKey: SECKRCOLJRRGGV-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human phosphodiesterase 2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 488.61, ALogP 2.07, HBA 8, HBD 1, PSA 112.9, QED 0.52
Compound (SMILES): CCN(C(C)=O)c1cccc(-c2ccnc3c(C#N)cnn23)c1
InChIKey: HUNXMJYCHXQEGX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Modulation of human GABA-A alpha1beta2gamma2 expressed in xenopus oocytes assessed as potentiation of GABA-evoked chloride currents
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 305.34, ALogP 2.64, HBA 5, HBD 0, PSA 74.29, QED 0.75
Compound (SMILES): CN1CCN(C(=O)O[C@@H]2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1
InChIKey: GBBSUAFBMRNDJC-MRXNPFEDSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 388.82, ALogP 1.57, HBA 7, HBD 0, PSA 91.76, QED 0.77
Compound (SMILES): CC(C)COC[C@H](CN(Cc1ccccc1)c1ccccc1)N1CCCC1
InChIKey: UIEATEWHFDRYRU-DEOSSOPVSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 366.55, ALogP 4.83, HBA 3, HBD 0, PSA 15.71, QED 0.6
Compound (SMILES): O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
InChIKey: OVSQVDMCBVZWGM-DTGCRPNFSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 7924.5 nM (pChEMBL 5.099999904632568)
Descriptors: MW 464.38, ALogP -0.54, HBA 12, HBD 8, PSA 210.51, QED 0.23
Compound (SMILES): COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1O
InChIKey: AIONOLUJZLIMTK-AWEZNQCLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 302.28, ALogP 2.52, HBA 6, HBD 3, PSA 96.22, QED 0.79
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)[C@H]1c1cccc2nonc12
InChIKey: HMJIYCCIJYRONP-INIZCTEOSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 371.39, ALogP 2.58, HBA 8, HBD 1, PSA 103.55, QED 0.82
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)[C@H]1c1cccc([N+](=O)[O-])c1
InChIKey: PVHUJELLJLJGLN-MRXNPFEDSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 360.37, ALogP 2.57, HBA 7, HBD 1, PSA 107.77, QED 0.49
Compound (SMILES): CN1Cc2c(N)cccc2[C@@H](c2ccccc2)C1
InChIKey: XXPANQJNYNUNES-CQSZACIVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human recombinant DAT expressed in HEK cells
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 238.33, ALogP 2.85, HBA 2, HBD 1, PSA 29.26, QED 0.77
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1[C@H](O)C[C@@](O)(C(=O)O)C[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: UFCLZKMFXSILNL-PSEXTPKNSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant N-terminus His6-tagged AKR1B1 expressed in Escherichia coli BL21 DE3 assessed as pyridine-3-aldehyde reduction by spectrometric analysis
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 516.46, ALogP 1.03, HBA 11, HBD 7, PSA 211.28, QED 0.16
Compound (SMILES): CC(C)=CCc1c(O)cc2occ(-c3ccc4c(c3)OCO4)c(=O)c2c1O
InChIKey: FTBGFGQPUMCUSC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 366.37, ALogP 4.11, HBA 6, HBD 2, PSA 89.13, QED 0.68
Compound (SMILES): COc1cc(OC)c2c(=O)c(-c3ccc4c(c3)OCO4)coc2c1
InChIKey: IMPPSJRGMZYGJW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 326.3, ALogP 3.21, HBA 6, HBD 0, PSA 67.13, QED 0.74
Compound (SMILES): CC1(C)C=Cc2c(cc3occ(-c4ccc5c(c4)OCO5)c(=O)c3c2O)O1
InChIKey: KGSSUTVUTPLSQW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 364.35, ALogP 4.08, HBA 6, HBD 1, PSA 78.13, QED 0.7
Compound (SMILES): COc1ccc(-c2c(O)c3c(OC)c4c(cc3oc2=O)OC(C)(C)C=C4)cc1
InChIKey: MBZKDBQDALOSRP-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 380.4, ALogP 4.37, HBA 6, HBD 1, PSA 78.13, QED 0.68
Compound (SMILES): CC(=O)c1cccc(NC(=O)N[C@@H]2CCCC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)c1
InChIKey: ASRDPULQBHFPGU-WFIHMLKPSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin binding to human eosinophils
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 465.61, ALogP 5.66, HBA 3, HBD 2, PSA 61.44, QED 0.52
Compound (SMILES): CC(=O)c1sc(NC(=O)N[C@@H]2CN(C(C)=O)CC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
InChIKey: ZFRLEPMXXGKKBN-WPFOTENUSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at CCR3 in human eosinophils assessed as eotaxin-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 529.68, ALogP 4.11, HBA 6, HBD 2, PSA 94.64, QED 0.53
Compound (SMILES): CSc1ccc(C(=O)c2[nH]c(=O)[nH]c2C)cc1
InChIKey: ZJKNESGOIKRXQY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 248.31, ALogP 1.96, HBA 3, HBD 2, PSA 65.72, QED 0.64
Compound (SMILES): Nc1ccc(N)cc1
InChIKey: CBCKQZAAMUWICA-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 6294.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 108.14, ALogP 0.85, HBA 2, HBD 2, PSA 52.04, QED 0.48
Compound (SMILES): COc1cc(O)c(CC=C(C)C)c(O)c1C(=O)/C=C/c1ccc(O)cc1
InChIKey: ORXQGKIUCDPEAJ-YRNVUSSQSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human PKC alpha assessed as inhibition of [33P] incorporation into substrate after 60 mins by scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 354.4, ALogP 4.22, HBA 5, HBD 3, PSA 86.99, QED 0.41
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(C(=O)OC(C)(C)C)CC3)cc2)cc1
InChIKey: LFOGEPKUSWRLCL-JOCHJYFZSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against matrix metalloprotease-8
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 504.61, ALogP 3.74, HBA 6, HBD 2, PSA 122.24, QED 0.59
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@H](C(=O)O)C3CCN(C(=O)OC(C)(C)C)CC3)cc2)cc1
InChIKey: LFOGEPKUSWRLCL-QFIPXVFZSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against matrix metalloprotease-8
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 504.61, ALogP 3.74, HBA 6, HBD 2, PSA 122.24, QED 0.59
Compound (SMILES): c1ccc(CSc2nnc(-c3ccco3)n2Cc2ccccc2)cc1
InChIKey: HKFMRBGOYPNVCU-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 347.44, ALogP 4.88, HBA 5, HBD 0, PSA 43.85, QED 0.47
Compound (SMILES): CC1(c2ccccc2)C(=O)Nc2cc(Cl)cc(Cl)c2C1=O
InChIKey: XUTWKCUZLXNZPI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human cloned 5HT7 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 320.18, ALogP 4.09, HBA 2, HBD 1, PSA 46.17, QED 0.8
Compound (SMILES): CC1(C)C(C=C(Cl)Cl)C1C(=O)OCc1cccc(Oc2ccccc2)c1
InChIKey: RLLPVAHGXHCWKJ-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.29, ALogP 6.11, HBA 3, HBD 0, PSA 35.53, QED 0.56
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN[C@@H](C)C(=O)NC2CCCCC2)cc(N2CCCC2=O)c1
InChIKey: ARWMRRUIIHCDKG-PWUSVURUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in SHSY5Y cells assessed as reduction of amyloid beta 42 production
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 563.74, ALogP 3.37, HBA 6, HBD 5, PSA 122.8, QED 0.25
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)CCCC(C)C)cc(N2CCCC2=O)c1
InChIKey: BNTVCVCCNARYIP-URLMMPGGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 assessed as beta amyloid 42 production by cell based assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 536.76, ALogP 5.14, HBA 5, HBD 4, PSA 93.7, QED 0.25
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(N2CCCC2=O)c1
InChIKey: QPGDTFHILHXFBQ-WUFINQPMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 assessed as beta amyloid 42 production by cell based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 568.64, ALogP 4.76, HBA 5, HBD 4, PSA 93.7, QED 0.25
Compound (SMILES): CC1(c2cccc(O)c2)C(=O)Nc2cc(Cl)cc(Cl)c2C1=O
InChIKey: MUALJDCOWOWPTA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human cloned 5HT7 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 336.17, ALogP 3.79, HBA 3, HBD 2, PSA 66.4, QED 0.78
Compound (SMILES): CC1(c2ccc(O)cc2)C(=O)Nc2cc(Cl)cc(Cl)c2C1=O
InChIKey: LDQVCKQENSZRBU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human cloned 5HT2C receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 336.17, ALogP 3.79, HBA 3, HBD 2, PSA 66.4, QED 0.78
Compound (SMILES): CC1(c2cccc(OCc3ccccc3)c2)C(=O)Nc2cc(Cl)cc(Cl)c2C1=O
InChIKey: QASCBWTWFDWZJI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human cloned 5HT7 receptor
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 426.3, ALogP 5.67, HBA 3, HBD 1, PSA 55.4, QED 0.55
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NCc1ccc(NC(=O)C(F)(F)F)cc1
InChIKey: PALPAEXDGPKNEA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma assessed as receptor activation by cell based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 487.43, ALogP 5.57, HBA 4, HBD 2, PSA 71.09, QED 0.46
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NCc1ccc(OCc2nn[nH]n2)cc1
InChIKey: NBFRRRJCTCLCOO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma assessed as receptor activation by cell based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.47, ALogP 4.16, HBA 7, HBD 2, PSA 105.68, QED 0.42
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NCc1ccc(-c2c(O)c(=O)c2=O)cc1
InChIKey: XICWOOPHRLYMIR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma assessed as receptor activation by cell based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 472.44, ALogP 4.04, HBA 6, HBD 2, PSA 96.36, QED 0.43
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NCc1ccc(OC(C)(C)C(=O)NS(=O)(=O)C(F)(F)F)cc1
InChIKey: HAFHLUVWUDJABJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma assessed as receptor activation by cell based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 609.57, ALogP 5.19, HBA 7, HBD 2, PSA 114.46, QED 0.34
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NCc1ccc(NS(C)(=O)=O)cc1
InChIKey: BIHNWTMNUQSVRZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma assessed as receptor activation by cell based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.51, ALogP 4.44, HBA 5, HBD 2, PSA 88.16, QED 0.56
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(CNC(=O)c3sc(-c4ccc(C(F)(F)F)cc4)nc3C)cc2)cc1
InChIKey: VTQQAGVCNYLJKB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma assessed as receptor activation by cell based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 545.61, ALogP 6.18, HBA 5, HBD 2, PSA 88.16, QED 0.29
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NCc1ccc(NS(=O)(=O)C(C)C)cc1
InChIKey: DZCWKNLXXHAJCE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma assessed as receptor activation by cell based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 497.56, ALogP 5.22, HBA 5, HBD 2, PSA 88.16, QED 0.47
Compound (SMILES): CCCCS(=O)(=O)Nc1ccc(CNC(=O)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)cc1
InChIKey: YZOYPBWAVMDFLO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma assessed as receptor activation by cell based assay
Measurement: EC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 511.59, ALogP 5.61, HBA 5, HBD 2, PSA 88.16, QED 0.39
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NCc1ccc(NS(=O)(=O)C(F)(F)F)cc1
InChIKey: RBFXKVXGGZSKSM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma assessed as receptor activation by cell based assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 523.48, ALogP 5.33, HBA 5, HBD 2, PSA 88.16, QED 0.43
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NCc1ccc(NS(=O)(=O)CC(F)(F)F)cc1
InChIKey: XCEAPYBAZUFDTD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma assessed as receptor activation by cell based assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 537.51, ALogP 5.37, HBA 5, HBD 2, PSA 88.16, QED 0.4
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NCc1ccc(CNS(=O)(=O)C(F)(F)F)cc1
InChIKey: ZYMRRMBDQNYMRR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma assessed as receptor activation by cell based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 537.51, ALogP 5.01, HBA 5, HBD 2, PSA 88.16, QED 0.42
Compound (SMILES): O=C(O)Cc1cccc2c(NCc3cccc(-c4c(Cc5ccccc5)cnc5c(C(F)(F)F)cccc45)c3)cccc12
InChIKey: FMNHPFYLVZKAJK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human recombinant PPARgamma
Measurement: EC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 576.62, ALogP 8.9, HBA 3, HBD 2, PSA 62.22, QED 0.19
Compound (SMILES): Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(CNc2cccc3c(CC(=O)O)cccc23)c1
InChIKey: OHDRXCKGYPYQAU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human recombinant PPARgamma
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 500.52, ALogP 7.62, HBA 3, HBD 2, PSA 62.22, QED 0.25