lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)Cc1cccc2c(NCc3cccc(-c4ccnc5c(C(F)(F)F)cccc45)c3)cccc12
InChIKey: YLJKCCPSAPDTDJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human recombinant PPARgamma
Measurement: EC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 486.49, ALogP 7.31, HBA 3, HBD 2, PSA 62.22, QED 0.26
Compound (SMILES): O=C(NCc1ccc(NS(=O)(=O)C(F)(F)F)cc1)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: JWKLSUCWQLUDME-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 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 468.88, ALogP 5.2, HBA 3, HBD 2, PSA 75.27, QED 0.52
Compound (SMILES): C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cccnc3)=CC[C@@H]12
InChIKey: GZOSMCIZMLWJML-VJLLXTKPSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh11B2 cells
Measurement: IC50 = 1751 nM (pChEMBL 5.760000228881836)
Descriptors: MW 349.52, ALogP 5.4, HBA 2, HBD 1, PSA 33.12, QED 0.69
Compound (SMILES): O=C(O)c1cc(=O)cc(C(=O)O)[nH]1
InChIKey: XTLJJHGQACAZMS-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 183.12, ALogP -0.23, HBA 3, HBD 3, PSA 107.46, QED 0.59
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CCC[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: OXTQTRNMDRGLGO-RBBKRZOGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of pig TACE
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 419.48, ALogP 3.53, HBA 5, HBD 3, PSA 100.55, QED 0.42
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CCCS)cc1
InChIKey: CARKQNSZFCLNKM-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: Ki = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 284.4, ALogP 2.18, HBA 4, HBD 1, PSA 43.37, QED 0.64
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CCOC[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: RHKVTWOHZUDRRL-RBBKRZOGSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition of MMP10
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 435.48, ALogP 2.76, HBA 6, HBD 3, PSA 109.78, QED 0.41
Compound (SMILES): Cc1nnc(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)o1
InChIKey: CZFFBEXEKNGXKS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Binding affinity to CCR1
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 444.42, ALogP 0.91, HBA 9, HBD 3, PSA 152.24, QED 0.51
Compound (SMILES): CCN(CC)CCOc1ccc(Nc2cc(NC(=O)Nc3c(Cl)cccc3Cl)ncn2)cc1
InChIKey: FOMAIMPXVLHOCI-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKit
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 489.41, ALogP 5.89, HBA 6, HBD 3, PSA 91.41, QED 0.33
Compound (SMILES): CC(=O)N1C2C=C(CN3C4CCC3CC(NC(=O)Nc3cc(F)cc(C(F)(F)F)c3)C4)CC1CCC2
InChIKey: IENZWNOPOBXYDA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of muscarinic M2 receptor
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 508.56, ALogP 5.06, HBA 3, HBD 2, PSA 64.68, QED 0.44
Compound (SMILES): CNc1ncc2cc(-c3ccccc3)c(-c3ccc(CN4CCC(c5nnc(-c6ccccn6)[nH]5)CC4)cc3)nc2n1
InChIKey: BGRGYPWSRFVWGD-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of Akt3
Measurement: IC50 = 2474 nM (pChEMBL 5.610000133514404)
Descriptors: MW 553.67, ALogP 5.96, HBA 8, HBD 2, PSA 108.4, QED 0.25
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)nc2n(CCC)c1=O
InChIKey: IDMQLXNSDSLNNR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CPX from human A1 receptor expressed in CHO cell membranes
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 460.46, ALogP 3.64, HBA 7, HBD 1, PSA 90.5, QED 0.46
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)[nH]c2c1=O
InChIKey: SEKFWEUZFWPIIW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]-AB-MECA from human A3 receptor expressed in CHO cells
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 418.38, ALogP 2.75, HBA 6, HBD 2, PSA 101.36, QED 0.52
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3cnn(Cc4noc(-c5ccc(Cl)cc5)n4)c3)[nH]c2c1=O
InChIKey: HWHLLTUJISZFDN-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX to human A2B adenosine receptor derived from HEK cells assessed as inhibition constant
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 452.86, ALogP 2.44, HBA 9, HBD 2, PSA 140.28, QED 0.4
Compound (SMILES): CC1=C2C[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C
InChIKey: QASFUMOKHFSJGL-LAFRSMQTSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of SHH pathway in mouse Shh Light2 cells after 40 hrs by Gli-dependent luciferase reporter gene assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 411.63, ALogP 5, HBA 3, HBD 2, PSA 41.49, QED 0.55
Compound (SMILES): COc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C(=O)N[C@H](C)c3ccccc3)cc(N(C)S(C)(=O)=O)c2)c1
InChIKey: HIQWWDCRULXYDF-SWROZOJRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) assessed as inhibition of cellular amyloid beta level
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 658.82, ALogP 4.07, HBA 7, HBD 4, PSA 137.07, QED 0.15
Compound (SMILES): COc1ccc(-n2nc(C(N)=O)cc2C(=O)Cc2ccc(-n3ccccc3=O)cc2F)cc1
InChIKey: MRPLIGSOQUCMBC-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human factor 9a
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 446.44, ALogP 2.7, HBA 7, HBD 1, PSA 109.21, QED 0.44
Compound (SMILES): CC(C)(c1cc(-c2cccc(-c3ccc(C4CC4C(=O)O)cc3)c2)c2ncccc2c1)S(C)(=O)=O
InChIKey: LWGNZANWYDVSLC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B
Measurement: IC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 485.61, ALogP 6.04, HBA 4, HBD 1, PSA 84.33, QED 0.36
Compound (SMILES): Cc1cccc(C2=CCN(C(=O)[C@H]3NCC4(CC4)C[C@@H]3C(=O)NO)CC2)c1
InChIKey: MHXODSYUSQLZGR-ROUUACIJSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Binding affinity to MMP9
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 369.46, ALogP 1.87, HBA 4, HBD 3, PSA 81.67, QED 0.56
Compound (SMILES): CCc1cccc(C2=CCN(C(=O)[C@H]3NCC4(CC4)C[C@@H]3C(=O)NO)CC2)c1
InChIKey: MAXWOEDRRCSRHI-OALUTQOASA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of HER2 sheddase in BT474 cells by extracellular domain shedding assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 383.49, ALogP 2.13, HBA 4, HBD 3, PSA 81.67, QED 0.55
Compound (SMILES): COc1cccc(C2=CCN(C(=O)[C@H]3NCC4(CC4)C[C@@H]3C(=O)NO)CC2)c1
InChIKey: IDLHJNPBZBJSDO-ROUUACIJSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of HER2 sheddase in BT474 cells by extracellular domain shedding assay
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 385.46, ALogP 1.57, HBA 5, HBD 3, PSA 90.9, QED 0.54
Compound (SMILES): CC(C)c1cccc(C2=CCN(C(=O)[C@H]3NCC4(CC4)C[C@@H]3C(=O)NO)CC2)c1
InChIKey: CADNLTAFOMUWRR-PMACEKPBSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Binding affinity to MMP9
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 397.52, ALogP 2.69, HBA 4, HBD 3, PSA 81.67, QED 0.54
Compound (SMILES): Cc1cc(C)cc(C2=CCN(C(=O)[C@H]3NCC4(CC4)C[C@@H]3C(=O)NO)CC2)c1
InChIKey: OEHDRCQWQWUTCW-OALUTQOASA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Binding affinity to MMP9
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 383.49, ALogP 2.18, HBA 4, HBD 3, PSA 81.67, QED 0.55
Compound (SMILES): Cc1cc(C2=CCN(C(=O)[C@H]3NCC4(CC4)C[C@@H]3C(=O)NO)CC2)cc(C)c1C#N
InChIKey: JLFCWOIZNQXZMP-ICSRJNTNSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Binding affinity to MMP9
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 408.5, ALogP 2.05, HBA 5, HBD 3, PSA 105.46, QED 0.52
Compound (SMILES): O=C(NO)[C@H]1CC2(CC2)CN[C@@H]1C(=O)N1CC=C(c2cc(F)cc(F)c2)CC1
InChIKey: KRVYWSXTKLCPHD-IRXDYDNUSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Binding affinity to MMP9
Measurement: IC50 = 916 nM (pChEMBL 6.039999961853027)
Descriptors: MW 391.42, ALogP 1.84, HBA 4, HBD 3, PSA 81.67, QED 0.54
Compound (SMILES): Cc1cccc(N2CCN(C(=O)[C@H]3NCC4(CC4)C[C@@H]3C(=O)NO)CC2)c1
InChIKey: KAJHXHOIEARPHN-IRXDYDNUSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Binding affinity to MMP9
Measurement: IC50 = 1268 nM (pChEMBL 5.900000095367432)
Descriptors: MW 372.47, ALogP 0.91, HBA 5, HBD 3, PSA 84.91, QED 0.54
Compound (SMILES): Cc1cccc(C2CCN(C(=O)[C@H]3NCC4(CC4)C[C@@H]3C(=O)NO)CC2)c1
InChIKey: QWCJOBSHHHILCA-ROUUACIJSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Binding affinity to MMP9
Measurement: IC50 = 604 nM (pChEMBL 6.21999979019165)
Descriptors: MW 371.48, ALogP 1.96, HBA 4, HBD 3, PSA 81.67, QED 0.56
Compound (SMILES): COC(=O)N1CC2(CC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1C=CC(c2ccccc2)CC1
InChIKey: GYKATPWJHDSXEC-FQECFTEESA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Binding affinity to MMP9
Measurement: IC50 = 428 nM (pChEMBL 6.369999885559082)
Descriptors: MW 413.47, ALogP 2.26, HBA 5, HBD 2, PSA 99.18, QED 0.59
Compound (SMILES): CSc1nc2ccccc2n1Cc1ccc(C(=O)N[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2C(=O)NO)cc1
InChIKey: SDNMPMDMJTYOAW-AZUAARDMSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: Ki > 4501 nM (pChEMBL 5.3470001220703125)
Descriptors: MW 525.63, ALogP 3.28, HBA 8, HBD 3, PSA 125.79, QED 0.26
Compound (SMILES): CC(C)COC(=O)N1CC2(CC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1C=CC(c2ccccc2)CC1
InChIKey: PEAOAVRAGQRJEO-AKQSQHNNSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Binding affinity to MMP9
Measurement: IC50 = 451 nM (pChEMBL 6.349999904632568)
Descriptors: MW 455.56, ALogP 3.28, HBA 5, HBD 2, PSA 99.18, QED 0.52
Compound (SMILES): Cc1nc2ccccc2n1Cc1ccc(C(=O)N[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2C(=O)NO)cc1
InChIKey: WMWPLQAXVKBJIC-PZJWPPBQSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: Ki = 2609 nM (pChEMBL 5.579999923706055)
Descriptors: MW 493.56, ALogP 2.86, HBA 7, HBD 3, PSA 125.79, QED 0.37
Compound (SMILES): CC(C)c1nc2ccccc2n1Cc1ccc(C(=O)N[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2C(=O)NO)cc1
InChIKey: HWRTYSUSQVJAGF-RBBKRZOGSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: Ki = 3915 nM (pChEMBL 5.409999847412109)
Descriptors: MW 521.62, ALogP 3.68, HBA 7, HBD 3, PSA 125.79, QED 0.34
Compound (SMILES): O=C(NO)[C@H]1CC2(CC2)CN(C(=O)OCc2ccccc2)[C@@H]1C(=O)N1C=CC(c2ccccc2)CC1
InChIKey: XZAGAORJLXBQCC-VYCPFJESSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Binding affinity to MMP9
Measurement: IC50 = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 489.57, ALogP 3.83, HBA 5, HBD 2, PSA 99.18, QED 0.49
Compound (SMILES): CC(=O)N1CC2(CC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1C=CC(c2ccccc2)CC1
InChIKey: ZOHXHAYMXURWLP-MNNMKWMVSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Binding affinity to MMP9
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 397.48, ALogP 2.04, HBA 4, HBD 2, PSA 89.95, QED 0.6
Compound (SMILES): O=C(N[C@@H]1CCOC[C@@H]1C(=O)NO)c1ccc(Cn2c(C(F)(F)F)nc3ccccc32)cc1
InChIKey: PGVYYPZKXKGBLD-JKSUJKDBSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of pig TACE
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 462.43, ALogP 2.74, HBA 6, HBD 3, PSA 105.48, QED 0.4
Compound (SMILES): CS(=O)(=O)N1CC2(CC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1C=CC(c2ccccc2)CC1
InChIKey: RAJATBMMJHSJNJ-FQECFTEESA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Binding affinity to MMP9
Measurement: IC50 = 677 nM (pChEMBL 6.170000076293945)
Descriptors: MW 433.53, ALogP 1.45, HBA 5, HBD 2, PSA 107.02, QED 0.55
Compound (SMILES): O=C(NO)[C@H]1CC2(CC2)CN(C(=O)OC2CCOCC2)[C@@H]1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: ZMPZOWIAKRPTEQ-SFTDATJTSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Binding affinity to MMP9
Measurement: IC50 = 2623 nM (pChEMBL 5.579999923706055)
Descriptors: MW 486.57, ALogP 1.63, HBA 7, HBD 2, PSA 111.65, QED 0.49
Compound (SMILES): C[C@@H]1COC[C@@H](C[N+](C)(C)C)O1.[I-]
InChIKey: KUBKWLQZGDWVNE-VTLYIQCISA-M
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human muscarinic M5 receptor expressed in CHO cells by microplate scintillation counting
Measurement: Ki = 67608.3 nM (pChEMBL 4.170000076293945)
Descriptors: MW 174.26, ALogP 0.5, HBA 2, HBD 0, PSA 18.46, QED 0.57
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: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Binding affinity to MMP9
Measurement: IC50 = 1499 nM (pChEMBL 5.820000171661377)
Descriptors: MW 436.53, ALogP 0.27, HBA 6, HBD 2, PSA 110.26, QED 0.52
Compound (SMILES): O=C(NO)[C@H]1CC2(CC2)CN[C@@H]1C(=O)N1CCC(c2ccccc2)C1
InChIKey: XKPUKZQRNSFQLM-YVZMLIKISA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Binding affinity to MMP9
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: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Binding affinity to MMP9
Measurement: IC50 = 3048 nM (pChEMBL 5.519999980926514)
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: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
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: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase in placental microsomes
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
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: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of Met
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): NC1CCc2ccc(CCN3CCN(c4nsc5ccccc45)CC3)cc21
InChIKey: QLWUWVNGTYIEIX-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 = 616 nM (pChEMBL 6.210000038146973)
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: 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 = 885 nM (pChEMBL 6.050000190734863)
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: 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 = 164 nM (pChEMBL 6.789999961853027)
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: 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 = 196 nM (pChEMBL 6.710000038146973)
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: 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 = 35 nM (pChEMBL 7.460000038146973)
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: 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 = 278 nM (pChEMBL 6.559999942779541)
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: 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 = 272 nM (pChEMBL 6.570000171661377)
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: 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 = 194 nM (pChEMBL 6.710000038146973)
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: 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 = 166 nM (pChEMBL 6.78000020980835)
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: 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 = 78 nM (pChEMBL 7.110000133514404)
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: 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 = 358 nM (pChEMBL 6.449999809265137)
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: 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 = 201 nM (pChEMBL 6.699999809265137)
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: 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 = 511 nM (pChEMBL 6.289999961853027)
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: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 30988 nM (pChEMBL 4.510000228881836)
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: 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 = 35 nM (pChEMBL 7.460000038146973)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity to human recombinant sst3 receptor
Measurement: Kd = 2951.21 nM (pChEMBL 5.53000020980835)
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: 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 = 150 nM (pChEMBL 6.820000171661377)
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: 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 = 143 nM (pChEMBL 6.840000152587891)
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: 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 = 2202 nM (pChEMBL 5.659999847412109)
Descriptors: MW 420.58, ALogP 3.78, HBA 5, HBD 1, PSA 48.47, QED 0.68
Compound (SMILES): O=C(NC1CCc2cc(CCN3CCN(c4nsc5ccccc45)CC3)ccc21)c1ccc(F)cc1
InChIKey: PHCUGENQVJPTLC-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 = 135 nM (pChEMBL 6.869999885559082)
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: 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 = 202 nM (pChEMBL 6.699999809265137)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity to human recombinant sst3 receptor
Measurement: Kd = 2344.23 nM (pChEMBL 5.630000114440918)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity to human recombinant sst3 receptor
Measurement: Kd = 5370.32 nM (pChEMBL 5.269999980926514)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity to human recombinant sst3 receptor
Measurement: Kd = 7244.36 nM (pChEMBL 5.139999866485596)
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
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: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 70.8 nM (pChEMBL 7.150000095367432)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
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: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
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: Collagenase 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23097
Assay: Inhibition of rat MMP-13
Measurement: IC50 = 2.56 nM (pChEMBL 8.59000015258789)
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 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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 370.48, ALogP 2.53, HBA 5, HBD 1, PSA 55.89, QED 0.88
Compound (SMILES): COc1cc2ccc(=O)oc2c(OC)c1OC
InChIKey: RAYQKHLZHPFYEJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 preincubated for 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 9280 nM (pChEMBL 5.03000020980835)
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: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
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 noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET (unknown origin) assessed as noradrenaline reuptake
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
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-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human phosphodiesterase 5
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
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-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Modulation of human GABAA alpha3beta3gamma2 expressed in xenopus oocytes assessed as potentiation of GABA-evoked chloride currents
Measurement: EC50 > 1000 nM (pChEMBL 6)
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: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 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 Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
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: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
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 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 = 5011.87 nM (pChEMBL 5.300000190734863)
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: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1584.9 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: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
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 noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human recombinant NET expressed in HEK cells
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
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]1C[C@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H]1O
InChIKey: KRZBCHWVBQOTNZ-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 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 516.46, ALogP 1.03, HBA 11, HBD 7, PSA 211.28, QED 0.16
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 B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of human recombinant N-terminus His6-tagged AKR1B10 expressed in Escherichia coli BL21 DE3 assessed as pyridine-3-aldehyde reduction by spectrometric analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
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: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
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 Inhibitors and Substrates 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 Inhibitors and Substrates 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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
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 calcium mobilization in human eosinophils
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
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: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition of 5HT2A receptor
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
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: 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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 248.31, ALogP 1.96, HBA 3, HBD 2, PSA 65.72, QED 0.64
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 theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human PKC theta 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: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of human matrix metalloprotease-9
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
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: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of human matrix metalloprotease-9
Measurement: IC50 = 71.5 nM (pChEMBL 7.150000095367432)
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: 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 = 22387.2 nM (pChEMBL 4.650000095367432)
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: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH-23390 from human cloned dopamine D1 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: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 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)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
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
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: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH-23390 from human cloned dopamine D1 receptor
Measurement: Ki = 1810 nM (pChEMBL 5.739999771118164)
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 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(c2cccc(OCc3ccccc3)c2)C(=O)Nc2cc(Cl)cc(Cl)c2C1=O
InChIKey: QASCBWTWFDWZJI-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH-23390 from human cloned dopamine D1 receptor
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
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), Mus musculus
UniProt: P37238
Assay: Agonist activity at mouse 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), Mus musculus
UniProt: P37238
Assay: Agonist activity at mouse 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), Mus musculus
UniProt: P37238
Assay: Agonist activity at mouse 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), Mus musculus
UniProt: P37238
Assay: Agonist activity at mouse 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), Mus musculus
UniProt: P37238
Assay: Agonist activity at mouse 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), Mus musculus
UniProt: P37238
Assay: Agonist activity at mouse 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), Mus musculus
UniProt: P37238
Assay: Agonist activity at mouse 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), Mus musculus
UniProt: P37238
Assay: Agonist activity at mouse PPARgamma assessed as receptor activation by cell based assay
Measurement: EC50 = 6700 nM (pChEMBL 5.170000076293945)
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), Mus musculus
UniProt: P37238
Assay: Agonist activity at mouse PPARgamma assessed as receptor activation by cell based assay
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
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), Mus musculus
UniProt: P37238
Assay: Agonist activity at mouse 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), Mus musculus
UniProt: P37238
Assay: Agonist activity at mouse 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