lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=S(=O)(c1ccccc1)c1ccc2c(c1)CCNCC2
InChIKey: MXLYGGPBHQMGJW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human recombinant 5HT2C receptor expressed in CHOK1 cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 287.38, ALogP 2.21, HBA 3, HBD 1, PSA 46.17, QED 0.92
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1I
InChIKey: AATPYXMXFBBKFO-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human recombinant P2X3 receptor expressed in HEK293-Tet-on cells assessed as alpha,beta-methylene-ATP-stimulated Ca2+ influx by Fluo-4 assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 400.22, ALogP 3.17, HBA 6, HBD 2, PSA 96.28, QED 0.77
Compound (SMILES): COc1ccc2ncn(-c3cc(O[C@H](C)c4ccccc4C(F)(F)F)c(C(N)=O)s3)c2c1
InChIKey: CVLJBLIMHPEZJC-GFCCVEGCSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of full length human PLK3 expressed in baculovirus-infected Trichoplusia ni cells by scintillation proximity assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 461.47, ALogP 5.35, HBA 6, HBD 1, PSA 79.37, QED 0.42
Compound (SMILES): Oc1ccc(CCNc2ncnc3ccc(Cl)cc23)cc1
InChIKey: MZQYEXKXFXQJMD-UHFFFAOYSA-N
Target: COUP transcription factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24468
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify inhibitors of COUP-TFII (NR2F2).   (Class of assay: confirmatory) 
Measurement: IC50 = 5501 nM (pChEMBL 5.260000228881836)
Descriptors: MW 299.76, ALogP 3.64, HBA 4, HBD 2, PSA 58.04, QED 0.77
Compound (SMILES): Cc1ncc(-c2ccc(C(=O)/N=c3\[nH]c4cc(CN(C)c5ccccc5)ccc4n3CC(C)(C)O)s2)o1
InChIKey: JZBREUNMARWYLX-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 515.64, ALogP 5.14, HBA 7, HBD 2, PSA 99.65, QED 0.31
Compound (SMILES): Cc1ncc(-c2ccc(C(=O)/N=c3\[nH]c4cc(CNc5ccccc5)ccc4n3CC(C)(C)O)s2)o1
InChIKey: BGMRBNOCQJRDMT-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 501.61, ALogP 5.12, HBA 7, HBD 3, PSA 108.44, QED 0.29
Compound (SMILES): Cc1ncc(-c2ccc(C(=O)/N=c3\[nH]c4cc(CN(C)C5CCCCC5)ccc4n3CC(C)(C)O)s2)o1
InChIKey: VZWIFOMPMPZKRT-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 521.69, ALogP 5.27, HBA 7, HBD 2, PSA 99.65, QED 0.35
Compound (SMILES): Cc1ncc(-c2ccc(C(=O)/N=c3\[nH]c4cc(CNC5CCCCC5)ccc4n3CC(C)(C)O)s2)o1
InChIKey: NMTCBMKWFHUPEP-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 507.66, ALogP 4.93, HBA 7, HBD 3, PSA 108.44, QED 0.33
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)CCN)c2)C(=O)N2CCN(C(=O)OCc3ccccc3)CC2)c1
InChIKey: GVKGOJSGHMSOHB-MHZLTWQESA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 635.75, ALogP 1.63, HBA 8, HBD 5, PSA 201.01, QED 0.15
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)CCN)c2)C(=O)N2CCC(C(N)=O)CC2)c1
InChIKey: MPYRGEWLKUBJJE-NRFANRHFSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 543.65, ALogP -0.13, HBA 7, HBD 6, PSA 214.56, QED 0.17
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)CCN)c2)C(=O)N2CCCCC2)c1
InChIKey: GKBRVKPJRGQUHI-NRFANRHFSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 500.63, ALogP 1.16, HBA 6, HBD 5, PSA 171.47, QED 0.24
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)CCN)c2)C(=O)N2CCNCC2)c1
InChIKey: IDRHKJAGRANANS-FQEVSTJZSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 501.61, ALogP -0.42, HBA 7, HBD 6, PSA 183.5, QED 0.19
Compound (SMILES): CC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(NC(=O)CCN)c2)CC1
InChIKey: DIJNMZDNCSWBBP-QFIPXVFZSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 514.65, ALogP 1.41, HBA 6, HBD 5, PSA 171.47, QED 0.24
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)CCN)c2)C(=O)N2CCC(Cc3ccccc3)CC2)c1
InChIKey: HPNPGMUJDLURDV-NDEPHWFRSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 590.75, ALogP 2.63, HBA 6, HBD 5, PSA 171.47, QED 0.16
Compound (SMILES): CNC(=O)CCC(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(NC(=O)CCN)c2)CC1
InChIKey: WKQPAVCHSFLNFO-QHCPKHFHSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 614.73, ALogP -0.66, HBA 8, HBD 6, PSA 220.88, QED 0.13
Compound (SMILES): CCc1nc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)c(C)n1CC
InChIKey: XITZFKMHZPUYRC-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human recombinant GnRH receptor expressed in HEK293 cells assessed as reduction in (D-Trp6)-GnRH-stimulated IP production by whole cell assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 484.69, ALogP 5.94, HBA 5, HBD 1, PSA 52.98, QED 0.37
Compound (SMILES): CN1CCCN(c2cncc(-c3cccc(/C=C/C(=O)O)c3)n2)CC1
InChIKey: DTBFDAJNODVUMF-VOTSOKGWSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 by luciferin-luciferase reporter gene-based assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 338.41, ALogP 2.38, HBA 5, HBD 1, PSA 69.56, QED 0.86
Compound (SMILES): CNc1nc2c(nc(-c3ccccc3)n2C)c2c1ncn2C
InChIKey: FUTLJNOGKQFKCL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of Itk
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 292.35, ALogP 2.56, HBA 6, HBD 1, PSA 60.56, QED 0.62
Compound (SMILES): CNc1nc2oc(-c3ccccc3)nc2c2c1ncn2C
InChIKey: SOFBJAGASYHSSD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of Itk
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 279.3, ALogP 2.82, HBA 6, HBD 1, PSA 68.77, QED 0.61
Compound (SMILES): CN(Cc1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(-c3cn[nH]c3)s1)n2CC(C)(C)O)c1ccccc1
InChIKey: DYHYRTFULZNMOR-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 500.63, ALogP 4.57, HBA 6, HBD 3, PSA 102.3, QED 0.3
Compound (SMILES): CC(C)(O)Cn1/c(=N/C(=O)c2ccc(-c3cn[nH]c3)s2)[nH]c2cc(CNc3ccccc3)ccc21
InChIKey: LZORISKWNUHULX-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 486.6, ALogP 4.55, HBA 6, HBD 4, PSA 111.09, QED 0.27
Compound (SMILES): CN(Cc1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(-c3cn[nH]c3)s1)n2CC(C)(C)O)C1CCCCC1
InChIKey: NBGLUPSFCNIDOO-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 506.68, ALogP 4.7, HBA 6, HBD 3, PSA 102.3, QED 0.34
Compound (SMILES): CC(C)(O)Cn1/c(=N/C(=O)c2ccc(-c3cn[nH]c3)s2)[nH]c2cc(CNC3CCCCC3)ccc21
InChIKey: RSZZFPDNNOBJGC-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 492.65, ALogP 4.36, HBA 6, HBD 4, PSA 111.09, QED 0.31
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)CCN)c2)C(=O)N2CCCC(C(N)=O)C2)c1
InChIKey: JINHXQDDSOFEQJ-ZYZRXSCRSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 543.65, ALogP -0.13, HBA 7, HBD 6, PSA 214.56, QED 0.17
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(NC(=O)CCN)c2)CC1
InChIKey: PNBWWTOCZSBDGF-QFIPXVFZSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 573.68, ALogP 0.45, HBA 8, HBD 5, PSA 201.01, QED 0.19
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)CCN)c2)C(=O)N2CCN(c3ccc(O)cc3)CC2)c1
InChIKey: LZDMFSBYJNRSGE-SANMLTNESA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 593.71, ALogP 1.2, HBA 8, HBD 6, PSA 194.94, QED 0.14
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)CCN)c2)C(=O)N2CCCC[C@@H]2C(=O)O)c1
InChIKey: KYJCNIIMJGJXRZ-LEWJYISDSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 544.63, ALogP 0.61, HBA 7, HBD 6, PSA 208.77, QED 0.17
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccccc2O)cc(OC)c1OC
InChIKey: SRSBUHVXNLHWHU-CMDGGOBGSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 314.34, ALogP 3.31, HBA 5, HBD 1, PSA 64.99, QED 0.65
Compound (SMILES): CCOC(=O)OC[C@H]1O[C@@H](Oc2ccccc2Cc2ccc(OC)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: QLXKHBNJTPICNF-QMCAAQAGSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO-K1 cells
Measurement: Ki = 7540 nM (pChEMBL 5.119999885559082)
Descriptors: MW 448.47, ALogP 1.65, HBA 9, HBD 3, PSA 123.91, QED 0.52
Compound (SMILES): CCCNc1ncnc2ccc(Br)cc12
InChIKey: DOZMJXJVQQNXMN-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: Inhibition of Huntingtin protein aggregation by yeast based assay
Measurement: EC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 266.14, ALogP 3.21, HBA 3, HBD 1, PSA 37.81, QED 0.93
Compound (SMILES): C=CCNc1ncnc2ccc(Br)cc12
InChIKey: BCPOLXUSCUFDGE-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 264.13, ALogP 2.99, HBA 3, HBD 1, PSA 37.81, QED 0.87
Compound (SMILES): Brc1ccc2ncnc(NCc3ccccc3)c2c1
InChIKey: CRIVWOZDTPNCTP-UHFFFAOYSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 314.19, ALogP 4, HBA 3, HBD 1, PSA 37.81, QED 0.79
Compound (SMILES): CC(C)(O)Cn1/c(=N/C(=O)c2ccc(-c3cn[nH]c3)s2)[nH]c2cc(CN)ccc21
InChIKey: ARDVVVHRXGYORG-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 410.5, ALogP 2.39, HBA 6, HBD 4, PSA 125.08, QED 0.4
Compound (SMILES): CNCc1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(-c3cn[nH]c3)s1)n2CC(C)(C)O
InChIKey: PGXXNNIGDDGRPV-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 424.53, ALogP 2.65, HBA 6, HBD 4, PSA 111.09, QED 0.38
Compound (SMILES): CN(C)Cc1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(-c3cn[nH]c3)s1)n2CC(C)(C)O
InChIKey: CFAYMFXAARPSEQ-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 438.56, ALogP 2.99, HBA 6, HBD 3, PSA 102.3, QED 0.43
Compound (SMILES): CC(C)(O)Cn1/c(=N/C(=O)c2ccc(-c3cn[nH]c3)s2)[nH]c2cc(CNCc3ccccc3)ccc21
InChIKey: IXXBKMMVWWTOCC-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 500.63, ALogP 4.22, HBA 6, HBD 4, PSA 111.09, QED 0.26
Compound (SMILES): COc1ccc(-c2nc3ccc(NCc4ccc(Cl)c(Cl)c4)nc3n(CCC(N)=O)c2=O)cc1
InChIKey: MAFNFIKYPHIRFH-UHFFFAOYSA-N
Target: Acyl-CoA 6-desaturase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z122
Assay: Inhibition of rat microsomal Delta-6-desaturase
Measurement: IC50 > 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 498.37, ALogP 4.26, HBA 7, HBD 2, PSA 112.13, QED 0.38
Compound (SMILES): COc1ccc(-c2nc3ccc(NCc4cccc(C(F)(F)F)c4)nc3n(CCC(N)=O)c2=O)cc1
InChIKey: XWKNIHACUXAXDU-UHFFFAOYSA-N
Target: Acyl-CoA 6-desaturase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z122
Assay: Inhibition of rat microsomal Delta-6-desaturase
Measurement: IC50 > 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 497.48, ALogP 3.97, HBA 7, HBD 2, PSA 112.13, QED 0.38
Compound (SMILES): CC1CCCCN1C(=O)[C@H](Cc1cccc(C(=N)N)c1)NS(=O)(=O)c1cccc(NC(=O)CCN)c1
InChIKey: ZTGIKJJBRLQJBY-UGNFMNBCSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 514.65, ALogP 1.55, HBA 6, HBD 5, PSA 171.47, QED 0.24
Compound (SMILES): COC(=O)[C@H]1CCCCN1C(=O)[C@H](Cc1cccc(C(=N)N)c1)NS(=O)(=O)c1cccc(NC(=O)CCN)c1
InChIKey: DFJXDNJQGLNAPO-FCHUYYIVSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 558.66, ALogP 0.7, HBA 8, HBD 5, PSA 197.77, QED 0.15
Compound (SMILES): COC(=O)[C@@H]1CCCCN1C(=O)[C@H](Cc1cccc(C(=N)N)c1)NS(=O)(=O)c1cccc(NC(=O)CCN)c1
InChIKey: DFJXDNJQGLNAPO-VXKWHMMOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 558.66, ALogP 0.7, HBA 8, HBD 5, PSA 197.77, QED 0.15
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(NCCO)nc2N)cc1I
InChIKey: QEDZJVBTAIIIKK-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat P2X3 receptor expressed in CHO cells by FLIPR
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 444.27, ALogP 2.99, HBA 7, HBD 3, PSA 102.52, QED 0.56
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(NCCCO)nc2N)cc1I
InChIKey: FMAJSGZHUASBCF-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat P2X3 receptor expressed in CHO cells by FLIPR
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 458.3, ALogP 3.38, HBA 7, HBD 3, PSA 102.52, QED 0.41
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(NC(C)CO)nc2N)cc1I
InChIKey: VNWUBGXXAPOYKJ-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 15.49 nM (pChEMBL 7.809999942779541)
Descriptors: MW 458.3, ALogP 3.38, HBA 7, HBD 3, PSA 102.52, QED 0.55
Compound (SMILES): CN(Cc1cccnc1)Cc1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(-c3cn[nH]c3)s1)n2CC(C)(C)O
InChIKey: PLHLUTRXYOYAMQ-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 515.64, ALogP 3.96, HBA 7, HBD 3, PSA 115.19, QED 0.29
Compound (SMILES): CCC(C)NCc1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(-c3cn[nH]c3)s1)n2CC(C)(C)O
InChIKey: IUPOUNFOIQBJFD-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 466.61, ALogP 3.82, HBA 6, HBD 4, PSA 111.09, QED 0.32
Compound (SMILES): CC(C)CNCc1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(-c3cn[nH]c3)s1)n2CC(C)(C)O
InChIKey: GKYYNGUNIGRDPF-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 466.61, ALogP 3.68, HBA 6, HBD 4, PSA 111.09, QED 0.32
Compound (SMILES): C[C@@H](NCc1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(-c3cn[nH]c3)s1)n2CC(C)(C)O)C(C)(C)C
InChIKey: MUAICZWSFWUFNA-MRXNPFEDSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 494.67, ALogP 4.46, HBA 6, HBD 4, PSA 111.09, QED 0.3
Compound (SMILES): CC(=O)NCCn1c(=O)c(-c2cccnc2)nc2ccc(NCc3ccc(Cl)c(Cl)c3)nc21
InChIKey: BTTIPGMFWRCWMD-UHFFFAOYSA-N
Target: Acyl-CoA 6-desaturase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z122
Assay: Inhibition of rat microsomal Delta-6-desaturase
Measurement: IC50 > 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 483.36, ALogP 3.91, HBA 7, HBD 2, PSA 101.8, QED 0.41
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)CCN)c2)C(=O)N2CCCC[C@H]2C(=O)O)c1
InChIKey: KYJCNIIMJGJXRZ-SFTDATJTSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 544.63, ALogP 0.61, HBA 7, HBD 6, PSA 208.77, QED 0.17
Compound (SMILES): CCOC(=O)CN[C@@H](C(=O)N1CC[C@H]1C(=O)NCc1ccc(/C(N)=N\O)cc1)C1CCCCC1
InChIKey: ZXIBCJHYVWYIKI-PZJWPPBQSA-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 473.57, ALogP 1.1, HBA 7, HBD 4, PSA 146.35, QED 0.13
Compound (SMILES): NCCCCNc1cncc(-c2cccc(/C=C/C(=O)O)c2)n1
InChIKey: KCXFEPOPVGRWEO-VOTSOKGWSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2 in presence of 1 uM ATP
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 312.37, ALogP 2.39, HBA 5, HBD 3, PSA 101.13, QED 0.51
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(NCC(C)O)nc2N)cc1I
InChIKey: LASOJZQWBVFRTA-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat P2X3 receptor expressed in CHO cells by FLIPR
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 458.3, ALogP 3.38, HBA 7, HBD 3, PSA 102.52, QED 0.55
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(NCC(O)CO)nc2N)cc1I
InChIKey: VRXIVUXLYYNEHC-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat P2X3 receptor expressed in CHO cells by FLIPR
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 474.3, ALogP 2.35, HBA 8, HBD 4, PSA 122.75, QED 0.43
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(NC(CO)CO)nc2N)cc1I
InChIKey: PAYROHWFGZADBR-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in rat C6-BU-1 cells
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 474.3, ALogP 2.35, HBA 8, HBD 4, PSA 122.75, QED 0.43
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(NCC(CO)CO)nc2N)cc1I
InChIKey: FMZYBGJNDNHQHB-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat P2X3 receptor expressed in CHO cells by FLIPR
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 488.33, ALogP 2.6, HBA 8, HBD 4, PSA 122.75, QED 0.4
Compound (SMILES): CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](NC2COC2)C1.O=C(O)C(F)(F)F
InChIKey: RAAAWKNIGOGHTK-VWJDFLIZSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 receptor expressed in CHO cells by chemotaxis assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 452.44, ALogP 4.52, HBA 3, HBD 2, PSA 50.36, QED 0.62
Compound (SMILES): CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1.[Na+]
InChIKey: VUFGUVLLDPOSBC-XRZFDKQNSA-M
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 396.45, ALogP 0.59, HBA 7, HBD 2, PSA 113.01, QED 0.53
Compound (SMILES): Clc1cccc(-c2ccc(CN3CCO[C@@H](c4ccccc4)C3)cc2)c1Cl
InChIKey: RNXVARWUSHFJMA-JOCHJYFZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]Win55212 form human CB2 receptor transfected in HEK cells
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 398.33, ALogP 6.23, HBA 2, HBD 0, PSA 12.47, QED 0.52
Compound (SMILES): C[C@@H](N(C)Cc1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(-c3cn[nH]c3)s1)n2CC(C)(C)O)C(C)(C)C
InChIKey: KWVOXKDNAQPLPP-QGZVFWFLSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 508.69, ALogP 4.8, HBA 6, HBD 3, PSA 102.3, QED 0.33
Compound (SMILES): C[C@H](NCc1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(-c3cn[nH]c3)s1)n2CC(C)(C)O)C(C)(C)C
InChIKey: MUAICZWSFWUFNA-INIZCTEOSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 494.67, ALogP 4.46, HBA 6, HBD 4, PSA 111.09, QED 0.3
Compound (SMILES): C[C@H](N(C)Cc1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(-c3cn[nH]c3)s1)n2CC(C)(C)O)C(C)(C)C
InChIKey: KWVOXKDNAQPLPP-KRWDZBQOSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 508.69, ALogP 4.8, HBA 6, HBD 3, PSA 102.3, QED 0.33
Compound (SMILES): CN(C)CCN(C)Cc1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(-c3cn[nH]c3)s1)n2CC(C)(C)O
InChIKey: MCTMVANAYQPALM-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 495.65, ALogP 2.93, HBA 7, HBD 3, PSA 105.54, QED 0.33
Compound (SMILES): COc1ccc(-c2nc3cnc(NCc4ccc(Cl)c(Cl)c4)cc3n(CCNC(C)=O)c2=O)cc1
InChIKey: VQHFOIQFTUFCRK-UHFFFAOYSA-N
Target: Acyl-CoA 6-desaturase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z122
Assay: Inhibition of rat microsomal Delta-6-desaturase
Measurement: IC50 > 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 512.4, ALogP 4.52, HBA 7, HBD 2, PSA 98.14, QED 0.36
Compound (SMILES): COCCCNc1cncc(-c2cccc(/C=C/C(=O)O)c2)n1
InChIKey: UOTWZVLZNWFPOS-VOTSOKGWSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2 in presence of 1 uM ATP
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 313.36, ALogP 2.69, HBA 5, HBD 2, PSA 84.34, QED 0.58
Compound (SMILES): N[C@H]1CC[C@H](Nc2cncc(-c3cccc(/C=C/C(=O)O)c3)n2)CC1
InChIKey: GPICQYUBSFLTRN-OIQFLZLASA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2 in presence of 1 uM ATP
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 338.41, ALogP 2.92, HBA 5, HBD 3, PSA 101.13, QED 0.72
Compound (SMILES): CNc1nc2sc(-c3cccc(CNC(C)=O)c3)nc2c2c1ncn2C
InChIKey: JBRXERAIDOFGSA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of Btk
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 366.45, ALogP 2.92, HBA 7, HBD 2, PSA 84.73, QED 0.58
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(NC(C)(C)CO)nc2N)cc1I
InChIKey: OLLXXVGRMYIESK-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat P2X3 receptor expressed in CHO cells by FLIPR
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 472.33, ALogP 3.77, HBA 7, HBD 3, PSA 102.52, QED 0.53
Compound (SMILES): c1cncc(N2CC3CNC3C2)c1
InChIKey: UYZGGVMCTYTMRJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human recombinant alpha3beta4 nAChR expressed in human IMR32 cells assessed as calcium dynamics by FLIPR assay
Measurement: EC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 175.24, ALogP 0.49, HBA 3, HBD 1, PSA 28.16, QED 0.67
Compound (SMILES): Clc1ccc(N2CCC3(CCN3)C2)cn1
InChIKey: JGNWYPPUUWHRGM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human recombinant alpha3beta4 nAChR expressed in human IMR32 cells assessed as calcium dynamics by FLIPR assay
Measurement: EC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 223.71, ALogP 1.68, HBA 3, HBD 1, PSA 28.16, QED 0.73
Compound (SMILES): c1cncc(N2CCC3(CCN3)C2)c1
InChIKey: KBMDSSLZTMXSDI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human recombinant alpha3beta4 nAChR expressed in human IMR32 cells assessed as calcium dynamics by FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 189.26, ALogP 1.02, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): Clc1ccc(N2CCC3(CCCN3)C2)cn1
InChIKey: IQMOKOUVFKGBSZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human recombinant alpha3beta4 nAChR expressed in human IMR32 cells assessed as calcium dynamics by FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 237.73, ALogP 2.07, HBA 3, HBD 1, PSA 28.16, QED 0.76
Compound (SMILES): CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](NC2CCOCC2)C1
InChIKey: DGIOQDYTHUIYCG-CTNGQTDRSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]hMCP1 from human CCR2 receptor expressed in CHO cells
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 480.49, ALogP 5.3, HBA 3, HBD 2, PSA 50.36, QED 0.54
Compound (SMILES): CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](NC2CCSCC2)C1
InChIKey: NKLAOPBORRSLGF-CTNGQTDRSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]hMCP1 from human CCR2 receptor expressed in CHO cells
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 496.56, ALogP 6.02, HBA 3, HBD 2, PSA 41.13, QED 0.47
Compound (SMILES): CC(C)(O)Cn1/c(=N/C(=O)c2ccc(-c3cn[nH]c3)s2)[nH]c2cc(CN3CCCCC3)ccc21
InChIKey: GOIGYVCVLJOCLG-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 478.62, ALogP 3.92, HBA 6, HBD 3, PSA 102.3, QED 0.39
Compound (SMILES): CC(C)(O)Cn1/c(=N/C(=O)c2ccc(-c3cn[nH]c3)s2)[nH]c2cc(CN3CCCCC3CO)ccc21
InChIKey: KMBKOQFKVOAXOC-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 508.65, ALogP 3.28, HBA 7, HBD 4, PSA 122.53, QED 0.31
Compound (SMILES): CC(C)(O)Cn1/c(=N/C(=O)c2ccc(-c3cn[nH]c3)s2)[nH]c2cc(CN3CCOCC3)ccc21
InChIKey: PRGUDNWYEAHEQM-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 480.59, ALogP 2.77, HBA 7, HBD 3, PSA 111.53, QED 0.39
Compound (SMILES): CC1COCC(C)N1Cc1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(-c3cn[nH]c3)s1)n2CC(C)(C)O
InChIKey: YHPAJLKMWLZGMO-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 508.65, ALogP 3.54, HBA 7, HBD 3, PSA 111.53, QED 0.37
Compound (SMILES): COc1ccc(-c2nc3ccc(NCc4ccc(Cl)c(Cl)c4)cc3n(CCNC(C)=O)c2=O)cc1
InChIKey: FPQQMWRUQKWZCF-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of stearoyl-CoA delta9 desaturase in rat microsome
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 511.41, ALogP 5.13, HBA 6, HBD 2, PSA 85.25, QED 0.34
Compound (SMILES): COc1ccc(-c2nc3ccc(NCc4cccc(C(F)(F)F)c4)cc3n(CCNC(C)=O)c2=O)cc1
InChIKey: FTECHNJBVQKRNG-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of stearoyl-CoA delta9 desaturase in human HepG2 cells
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 510.52, ALogP 4.84, HBA 6, HBD 2, PSA 85.25, QED 0.35
Compound (SMILES): CN1CCCN(c2cccc(-c3cccc(/C=C/C(=O)O)c3)n2)CC1
InChIKey: BLWKVHOHRHEESG-MDZDMXLPSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2 in presence of 1 uM ATP
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 337.42, ALogP 2.99, HBA 4, HBD 1, PSA 56.67, QED 0.87
Compound (SMILES): c1cncc(N2CCC3(CCCN3)C2)c1
InChIKey: NXIPMBQVNTWEEX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Binding affinity to human nAChR alpha7 expressed in HEK cells coexpressing RIC3
Measurement: Ki = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 203.29, ALogP 1.41, HBA 3, HBD 1, PSA 28.16, QED 0.75
Compound (SMILES): Clc1ccc(N2CCC3(CCNC3)C2)cn1
InChIKey: RVRWHEINTYMPOQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human recombinant alpha3beta4 nAChR expressed in human IMR32 cells assessed as calcium dynamics by FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 237.73, ALogP 1.92, HBA 3, HBD 1, PSA 28.16, QED 0.76
Compound (SMILES): c1cncc(N2CCC3(CCNC3)C2)c1
InChIKey: VDJKJWWRXHDLDM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human recombinant alpha3beta4 nAChR expressed in human IMR32 cells assessed as calcium dynamics by FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 203.29, ALogP 1.27, HBA 3, HBD 1, PSA 28.16, QED 0.74
Compound (SMILES): CC(C)(O)Cn1/c(=N/C(=O)c2ccc(-c3cn[nH]c3)s2)[nH]c2cc(CN3CCC(O)C3)ccc21
InChIKey: LSEPNYIMWPZFLK-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 480.59, ALogP 2.5, HBA 7, HBD 4, PSA 122.53, QED 0.34
Compound (SMILES): Clc1cccc(COc2cncc(N3CCNCC3)n2)c1
InChIKey: PCWGGOVOEWHPMG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5HT2C receptor expressed in tsA201 cell membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 9.333 nM (pChEMBL 8.029999732971191)
Descriptors: MW 304.78, ALogP 2.12, HBA 5, HBD 1, PSA 50.28, QED 0.94
Compound (SMILES): C[C@H](Cc1cccc(F)c1)Oc1nc(N2CCNC[C@H]2C)ncc1F
InChIKey: QFPUYOAZKKYGQE-CHWSQXEVSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human recombinant 5-HT2C expressed in HEK293 cells assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 348.4, ALogP 2.56, HBA 5, HBD 1, PSA 50.28, QED 0.9
Compound (SMILES): COc1ccc(-c2nc3ccc(NCc4ccc(Cl)c(C(F)(F)F)c4)cc3n(CCNC(C)=O)c2=O)cc1
InChIKey: KDRGWBDOBCLUSE-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of stearoyl-CoA delta9 desaturase in rat microsome
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 544.96, ALogP 5.49, HBA 6, HBD 2, PSA 85.25, QED 0.31
Compound (SMILES): O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccc2ccccc2c1
InChIKey: IXLLRNNFUYEADZ-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70496
Assay: Inhibition of N-terminally truncated rat PLD1 assessed as release of methyl-[3H]choline from choline-methyl-[3H]dipalmitoylphosphatidylcholine after 30 mins by exogenous substrate assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 414.51, ALogP 3.55, HBA 4, HBD 2, PSA 70.13, QED 0.52
Compound (SMILES): O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)[C@@H]1C[C@H]1c1ccccc1
InChIKey: VPOAOMZJBPMBQS-VQTJNVASSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70496
Assay: Inhibition of N-terminally truncated rat PLD1 assessed as release of methyl-[3H]choline from choline-methyl-[3H]dipalmitoylphosphatidylcholine after 30 mins by exogenous substrate assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 404.51, ALogP 2.89, HBA 4, HBD 2, PSA 70.13, QED 0.66
Compound (SMILES): COc1cc(Oc2cnc(N)nc2N)c(C(C)C)cc1OC
InChIKey: QVZLKMLKJOKUHQ-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in rat C6-BU-1 cells
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 304.35, ALogP 2.57, HBA 7, HBD 2, PSA 105.51, QED 0.87
Compound (SMILES): CC1COCCC1N[C@@H]1CC[C@@](C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(C(C)C)C1
InChIKey: AWFVUZFXTNVVQX-YYKXFKMVSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]hMCP1 from human CCR2 receptor expressed in CHO cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 494.52, ALogP 5.55, HBA 3, HBD 2, PSA 50.36, QED 0.51
Compound (SMILES): Clc1ccc(Nc2ccc(CN3CCO[C@@H](c4ccccc4)C3)cn2)c(Cl)c1
InChIKey: UEQFDKPJVORYNS-OAQYLSRUSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]Win55212 form human CB2 receptor transfected in HEK cells
Measurement: Ki = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 414.34, ALogP 5.71, HBA 4, HBD 1, PSA 37.39, QED 0.58
Compound (SMILES): COc1ccc(-c2nc3cnc(NCc4ccc(Cl)c(Cl)c4)nc3n(CCNC(C)=O)c2=O)cc1
InChIKey: LKHLISSSJLKIRH-UHFFFAOYSA-N
Target: Acyl-CoA 6-desaturase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z122
Assay: Inhibition of rat microsomal Delta-6-desaturase
Measurement: IC50 > 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 513.39, ALogP 3.92, HBA 8, HBD 2, PSA 111.03, QED 0.37
Compound (SMILES): Cc1nc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)c[nH]1
InChIKey: YZHWAWRQSQQTQX-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human recombinant GnRH receptor expressed in HEK293 cells assessed as reduction in (D-Trp6)-GnRH-stimulated IP production by whole cell assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 428.58, ALogP 4.88, HBA 4, HBD 2, PSA 63.84, QED 0.49
Compound (SMILES): CN(c1ccc(NC(=O)[C@](C)(O)C(F)(F)F)c(Cl)c1)S(=O)(=O)c1ccccc1
InChIKey: LRIXMTVCKAOMMS-INIZCTEOSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human LXRbeta expressed in human SH-SY5Y cells co-transfected with Gal4-LBD after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 959 nM (pChEMBL 6.019999980926514)
Descriptors: MW 436.84, ALogP 3.42, HBA 4, HBD 2, PSA 86.71, QED 0.75
Compound (SMILES): O=C(C#Cc1ccccc1)NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIKey: ZCPAKJKFPGVKMN-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of GFP-labelled human PLD2 HEK293 cells
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 388.47, ALogP 2.13, HBA 4, HBD 2, PSA 70.13, QED 0.67
Compound (SMILES): O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccc2ncccc2c1
InChIKey: AQBINFRWIVSTNH-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of GFP-labelled human PLD2 HEK293 cells
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 415.5, ALogP 2.94, HBA 5, HBD 2, PSA 83.02, QED 0.53
Compound (SMILES): CCc1cc(Oc2cnc(N)nc2N)c(C(C)C)cc1OC
InChIKey: GNXVOAVSOLSRGY-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat recombinant P2X3 receptor expressed in CHO cells by FLIPR assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 302.38, ALogP 3.13, HBA 6, HBD 2, PSA 96.28, QED 0.88
Compound (SMILES): CCCC1COCCC1N[C@@H]1CC[C@@](C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(C(C)C)C1
InChIKey: GAWLGGFBSVEUMN-FRYXHQTHSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 receptor expressed in CHO cells by chemotaxis assay
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 522.57, ALogP 6.33, HBA 3, HBD 2, PSA 50.36, QED 0.39
Compound (SMILES): CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](NC2CCOCC2F)C1
InChIKey: YWPTTYPLPQAACL-HZGZPEGRSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]hMCP1 from human CCR2 receptor expressed in CHO cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 498.48, ALogP 5.25, HBA 3, HBD 2, PSA 50.36, QED 0.53
Compound (SMILES): CN(c1ccc(NC(=O)[C@](C)(O)C(F)(F)F)c(Cl)c1)S(=O)(=O)c1ccccc1Cl
InChIKey: FPFNQOKNVBGPTM-INIZCTEOSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at human LXRalpha expressed in human SH-SY5Y cells co-transfected with Gal4-LBD after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 471.28, ALogP 4.07, HBA 4, HBD 2, PSA 86.71, QED 0.69
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)c2ccc(NC(=O)[C@](C)(O)C(F)(F)F)c(Cl)c2)cc1
InChIKey: JLCBKZPEUMOYQE-KRWDZBQOSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human LXRbeta expressed in human SH-SY5Y cells co-transfected with Gal4-LBD after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 450.87, ALogP 3.73, HBA 4, HBD 2, PSA 86.71, QED 0.73
Compound (SMILES): CCN(c1ccc(NC(=O)C(C)(O)C(F)(F)F)c(Cl)c1)S(=O)(=O)c1ccccc1Cl
InChIKey: BAYWCFNEQZVNCY-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human LXRbeta expressed in human SH-SY5Y cells co-transfected with Gal4-LBD after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 485.31, ALogP 4.46, HBA 4, HBD 2, PSA 86.71, QED 0.63
Compound (SMILES): CC(O)(C(=O)Nc1ccc(N(Cc2ccccc2)S(=O)(=O)c2ccccc2Cl)cc1Cl)C(F)(F)F
InChIKey: XUPXFYHPDJNHNA-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human LXRbeta expressed in human SH-SY5Y cells co-transfected with Gal4-LBD after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 547.38, ALogP 5.64, HBA 4, HBD 2, PSA 86.71, QED 0.4
Compound (SMILES): O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccc2cc(F)ccc2c1
InChIKey: RNRZZDOZBGNGSH-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: PUBCHEM_BIOASSAY: Cellular PLD1 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  120 nM (pChEMBL 6.921000003814697)
Descriptors: MW 432.5, ALogP 3.69, HBA 4, HBD 2, PSA 70.13, QED 0.51
Compound (SMILES): Cc1ccc(C(=O)NCCN2CCC(n3c(=O)[nH]c4cc(Cl)ccc43)CC2)cc1
InChIKey: IISXBFMJBUQZEA-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of GFP-labelled human PLD2 HEK293 cells
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 412.92, ALogP 3.36, HBA 4, HBD 2, PSA 70.13, QED 0.67
Compound (SMILES): C#Cc1cc(Oc2cnc(N)nc2N)c(C(C)C)cc1OC
InChIKey: VIEFFPUQDBQGEW-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 11.48 nM (pChEMBL 7.940000057220459)
Descriptors: MW 298.35, ALogP 2.55, HBA 6, HBD 2, PSA 96.28, QED 0.84
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1ccc(OCc2ccccc2)cc1
InChIKey: SWTDXRPWKGXCPJ-YBEGLDIGSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of SCV helicase assessed as duplex-DNA unwinding by FRET based assay
Measurement: IC50 = 39900 nM (pChEMBL 4.400000095367432)
Descriptors: MW 298.29, ALogP 2.97, HBA 4, HBD 2, PSA 83.83, QED 0.49
Compound (SMILES): CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](NC2CCOCC2C(F)(F)F)C1
InChIKey: WMVMUQCYXDEMDE-HZGZPEGRSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 receptor expressed in CHO cells by chemotaxis assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 548.49, ALogP 6.09, HBA 3, HBD 2, PSA 50.36, QED 0.42
Compound (SMILES): CC(O)(C(=O)Nc1ccc(N(CC2CC2)S(=O)(=O)c2ccccc2Cl)cc1Cl)C(F)(F)F
InChIKey: BFQFDUADWFMIBS-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human LXRbeta expressed in human SH-SY5Y cells co-transfected with Gal4-LBD after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 511.35, ALogP 4.85, HBA 4, HBD 2, PSA 86.71, QED 0.56
Compound (SMILES): C=CCN(c1ccc(NC(=O)C(C)(O)C(F)(F)F)c(Cl)c1)S(=O)(=O)c1ccccc1Cl
InChIKey: NPQCUKWVPMFTSZ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human LXRbeta expressed in human SH-SY5Y cells co-transfected with Gal4-LBD after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 497.32, ALogP 4.63, HBA 4, HBD 2, PSA 86.71, QED 0.55
Compound (SMILES): CN(c1ccc(NC(=O)C(C)(O)C(F)(F)F)c(Cl)c1)S(=O)(=O)c1ccc(C#N)cc1
InChIKey: NZPSTYAGNIOCBZ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human LXRbeta expressed in human SH-SY5Y cells co-transfected with Gal4-LBD after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 461.85, ALogP 3.29, HBA 5, HBD 2, PSA 110.5, QED 0.71
Compound (SMILES): COC(=O)c1ccc(S(=O)(=O)N(C)c2ccc(NC(=O)C(C)(O)C(F)(F)F)c(Cl)c2)cc1
InChIKey: ULBJHVVCMCYIST-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human LXRbeta expressed in human SH-SY5Y cells co-transfected with Gal4-LBD after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 3810 nM (pChEMBL 5.420000076293945)
Descriptors: MW 494.88, ALogP 3.2, HBA 6, HBD 2, PSA 113.01, QED 0.6
Compound (SMILES): O=C(NCCN1CCC(n2c(=O)[nH]c3cc(F)ccc32)CC1)c1ccc2ccccc2c1
InChIKey: CRHUKUIICKDJBR-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of GFP-labelled human PLD2 HEK293 cells
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 432.5, ALogP 3.69, HBA 4, HBD 2, PSA 70.13, QED 0.51
Compound (SMILES): O=C(NCCN1CCC(n2c(=O)[nH]c3cc(F)ccc32)CC1)c1ccc(Cl)cc1
InChIKey: COFPYVCKURUCND-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of GFP-labelled human PLD2 HEK293 cells
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 416.88, ALogP 3.19, HBA 4, HBD 2, PSA 70.13, QED 0.67
Compound (SMILES): O=C(NCCN1CCC(n2c(=O)[nH]c3cc(F)ccc32)CC1)c1ccc(F)cc1
InChIKey: QMXFZMPBYFJYLO-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of GFP-labelled human PLD2 HEK293 cells
Measurement: IC50 = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 400.43, ALogP 2.67, HBA 4, HBD 2, PSA 70.13, QED 0.69
Compound (SMILES): O=C(NCCN1CCC(n2c(=O)[nH]c3cc(Br)ccc32)CC1)c1ccc(Cl)cc1
InChIKey: LPIPUHBDLDDLRV-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of GFP-labelled human PLD2 HEK293 cells
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 477.79, ALogP 3.81, HBA 4, HBD 2, PSA 70.13, QED 0.59
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cccc(OCc2ccccc2)c1
InChIKey: VRKCLIARHIPPNE-YBEGLDIGSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of ATPase activity of SCV helicase assessed as phosphate release by colorimetric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 298.29, ALogP 2.97, HBA 4, HBD 2, PSA 83.83, QED 0.49
Compound (SMILES): O=C(Nc1nc(C(F)(F)F)co1)C1c2ccccc2Oc2ccccc21
InChIKey: GSGDLBUOSWGZER-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 360.29, ALogP 4.57, HBA 4, HBD 1, PSA 64.36, QED 0.73
Compound (SMILES): COc1cc(/C=C/c2cc(/C=C/c3ccc(O)c(OC)c3)n(C)n2)ccc1O
InChIKey: FFBTZOAEBAETTQ-KBXRYBNXSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of tau (unknown origin) transfected in human H4 cells incubated for 20 to 24 hrs by LPECL assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 378.43, ALogP 4.19, HBA 6, HBD 2, PSA 76.74, QED 0.67
Compound (SMILES): CN(c1ccc(NC(=O)C(C)(O)C(F)(F)F)c(Cl)c1)S(=O)(=O)c1ccc(C(=O)O)cc1
InChIKey: TZIIZUMIJNUKJX-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human LXRbeta expressed in human SH-SY5Y cells co-transfected with Gal4-LBD after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 480.85, ALogP 3.12, HBA 5, HBD 3, PSA 124.01, QED 0.58