lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N[C@H]1CCSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: HZNDTCHPXXGRFB-LRVFNMPTSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF-28 from human cloned sst4 receptor expressed in CCL39 cells
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 1135.38
Compound (SMILES): Cc1nc2ccccn2c1-c1csc(NCc2ccco2)n1
InChIKey: IRTWPKFNFCJFGX-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 310.38, ALogP 3.97, HBA 6, HBD 1, PSA 55.36, QED 0.62
Compound (SMILES): CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C
InChIKey: ITRJWOMZKQRYTA-RFZYENFJSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 402.49, ALogP 2.56, HBA 6, HBD 1, PSA 97.74, QED 0.73
Compound (SMILES): BrCCBr
InChIKey: PAAZPARNPHGIKF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 187.86, ALogP 1.78, HBA 0, HBD 0, PSA 0, QED 0.55
Compound (SMILES): COc1cc(O)c2c(=O)c3c(OC)c(O)ccc3oc2c1
InChIKey: WYOSCUWDVFHQFY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 288.25, ALogP 2.37, HBA 6, HBD 2, PSA 89.13, QED 0.7
Compound (SMILES): Cc1ccn2c(-c3csc(NCc4ccco4)n3)c(C)nc2c1
InChIKey: HZSGAYAXILDRBE-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  1496 nM (pChEMBL 5.824999809265137)
Descriptors: MW 324.41, ALogP 4.28, HBA 6, HBD 1, PSA 55.36, QED 0.61
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O)C(C)C
InChIKey: FZWMHWVGNYURLN-AAEALURTSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32301
Assay: Agonist activity at GLP1R in rat INS-1 cells assessed as increase in glucose-stimulated insulin secretion after 1 hr by HTRF assay
Measurement: EC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 3354.73
Compound (SMILES): COc1cc2c(N)nc(N3CCN(C(=O)OCC(C)(C)O)CC3)nc2c(OC)c1OC
InChIKey: YNZXWQJZEDLQEG-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 435.48, ALogP 1.27, HBA 10, HBD 2, PSA 132.5, QED 0.68
Compound (SMILES): O=C(CSc1nccc(=O)[nH]1)NCc1ccco1
InChIKey: IDUHEQNQNUGOKG-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 265.29, ALogP 0.77, HBA 5, HBD 2, PSA 87.99, QED 0.62
Compound (SMILES): CCC1(C2=CCCCCC2)C(=O)NC(=O)NC1=O
InChIKey: PAZQYDJGLKSCSI-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 250.3, ALogP 1.64, HBA 3, HBD 2, PSA 75.27, QED 0.58
Compound (SMILES): Nc1nnc(SCC(=O)Nc2cccc(Oc3ccccc3)c2)[nH]1
InChIKey: LBAGQSBDKJBUGJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 341.4, ALogP 2.91, HBA 6, HBD 3, PSA 105.92, QED 0.6
Compound (SMILES): C[C@H]1C2Cc3ccc4c(N)ncnc4c3[C@@]1(C)CCN2CC1CC1
InChIKey: ZYYCSXTURJNMLS-DPZUSKQMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor expressed in CHO cells assessed as inhibition of DAMGO-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 322.46, ALogP 3.15, HBA 4, HBD 1, PSA 55.04, QED 0.92
Compound (SMILES): N#Cc1c(Cl)c(Cl)c(Cl)c(C#N)c1Cl
InChIKey: CRQQGFGUEAVUIL-UHFFFAOYSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 265.91, ALogP 4.04, HBA 2, HBD 0, PSA 47.58, QED 0.52
Compound (SMILES): O=C(CSc1nnc[nH]1)c1ccc2c(c1)OCCO2
InChIKey: FUZRMCQAZVTKFG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 277.31, ALogP 1.55, HBA 6, HBD 1, PSA 77.1, QED 0.67
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)c2cc([N+](=O)[O-])ccc2SC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: ROTHBSFMHAHRTG-VLGXOXMCSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human melanocortin 3 receptor expressed in HEK293 cells assessed as cAMP accumulation
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 893.99, ALogP 0.42, HBA 11, HBD 11, PSA 338.1, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)C2(Cc3ccccc3C2)NC(=O)c2cc([N+](=O)[O-])ccc2SC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: XWJDTXJYFDVXAU-NBRFXYHLSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]-[Nle4, D-Phe7]alpha-MSH from human melanocortin 5 receptor expressed in HEK293 cells
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 916.03, ALogP 1.62, HBA 10, HBD 10, PSA 309.42, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC2CCCCC2)NC(=O)c2cc([N+](=O)[O-])ccc2SC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: GYSXBVDDLKSITE-GJOOVXBSSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-[Nle4, D-Phe7]alpha-MSH from human melanocortin 1 receptor expressed in HEK293 cells
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 910.07, ALogP 2.42, HBA 10, HBD 10, PSA 309.42, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)c2cc([N+](=O)[O-])ccc2SC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: JCWSTHXQYUMWKE-VNACGOBZSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human melanocortin 1 receptor expressed in HEK293 cells assessed as cAMP accumulation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 944.05, ALogP 1.57, HBA 11, HBD 11, PSA 338.1, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)c2cc([N+](=O)[O-])ccc2SC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: JCWSTHXQYUMWKE-LQWITFIISA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-[Nle4, D-Phe7]alpha-MSH from human melanocortin 4 receptor expressed in HEK293 cells
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 944.05, ALogP 1.57, HBA 11, HBD 11, PSA 338.1, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccc(N)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)c2cc([N+](=O)[O-])ccc2SC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: IWAUFRDGFUVRHZ-LJADHVKFSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]-[Nle4, D-Phe7]alpha-MSH from human melanocortin 3 receptor expressed in HEK293 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 909, ALogP 0, HBA 12, HBD 12, PSA 364.12, QED 0.02
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)c2cc([N+](=O)[O-])ccc2SC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
InChIKey: PRPVNAJQUHNHLC-YNOSRJHOSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human melanocortin 3 receptor expressed in HEK293 cells assessed as cAMP accumulation
Measurement: EC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 905.01, ALogP 1.09, HBA 11, HBD 10, PSA 322.31, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)c2cc([N+](=O)[O-])ccc2SC[C@@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: ROTHBSFMHAHRTG-PAISCNLLSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-[Nle4, D-Phe7]alpha-MSH from human melanocortin 4 receptor expressed in HEK293 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 893.99, ALogP 0.42, HBA 11, HBD 11, PSA 338.1, QED 0.03
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1nnn(-c2ccccn2)n1
InChIKey: JHFDXAJGBOJJNL-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in Escherichia coli
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 335.41, ALogP 3.43, HBA 6, HBD 0, PSA 73.56, QED 0.44
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4c(c5cccc6c5n4CCCC6)C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: FLBOXTBSDMMGNU-UJLGHMMASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Antagonist activity at mu opioid receptor in electrically-induced ddY mouse vas deferens assessed as effect on U50,488H-induced inhibition of electrically-stimulated contraction at 10 uM
Measurement: Kd = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 468.6, ALogP 4.38, HBA 5, HBD 2, PSA 57.86, QED 0.59
Compound (SMILES): COc1ccc2c3c1O[C@H]1c4c(c5cccc6c5n4CCCC6)C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: CNRASBPTPOATLU-CTZUUEIXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Antagonist activity at kappa opioid receptor in electrically-induced ddY mouse vas deferens assessed as effect on U50,488H-induced inhibition of electrically-stimulated contraction at 10 uM
Measurement: Kd = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 482.62, ALogP 4.69, HBA 5, HBD 1, PSA 46.86, QED 0.59
Compound (SMILES): Fc1ccc(-c2noc(C3CCN(c4cnc5ccc(Cl)cc5c4)CC3)n2)c(Cl)c1
InChIKey: KZPYBMNBUZPMKP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor assessed as inhibition of forskolin-induced increase in intracellular cAMP
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 443.31, ALogP 6.11, HBA 5, HBD 0, PSA 55.05, QED 0.38
Compound (SMILES): CC(C)(C)OC(=O)Nc1cccc(-c2cc(C(=O)NCCCCCCC(=O)NO)no2)c1
InChIKey: TVNHLWWJVGGFQS-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of HDAC10 after 17 hrs
Measurement: IC50 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 446.5, ALogP 3.87, HBA 7, HBD 4, PSA 142.79, QED 0.25
Compound (SMILES): CC(C)(C)OC(=O)Nc1cccc(-c2cc(C(=O)NCCCCC(=O)NO)no2)c1
InChIKey: HPDGNTVEPAKSPV-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 after 17 hrs
Measurement: IC50 = 5810 nM (pChEMBL 5.239999771118164)
Descriptors: MW 418.45, ALogP 3.09, HBA 7, HBD 4, PSA 142.79, QED 0.29
Compound (SMILES): Nc1cccc(-c2cc(C(=O)NCCCCCCC(=O)NO)no2)c1
InChIKey: BYKMCJLDXBMWTO-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 after 17 hrs
Measurement: IC50 = 938 nM (pChEMBL 6.03000020980835)
Descriptors: MW 346.39, ALogP 2.11, HBA 6, HBD 4, PSA 130.48, QED 0.24
Compound (SMILES): Nc1cccc(-c2cc(C(=O)NCCCCC(=O)NO)no2)c1
InChIKey: LCEBFBMOFAYCLM-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 after 17 hrs
Measurement: IC50 = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 318.33, ALogP 1.33, HBA 6, HBD 4, PSA 130.48, QED 0.26
Compound (SMILES): Cc1cc(-c2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)ccc1F
InChIKey: MLTJSHKDQQQOHN-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human recombinant CA5B by CO2 hydration assay
Measurement: Ki = 52.3 nM (pChEMBL 7.28000020980835)
Descriptors: MW 332.36, ALogP 2.03, HBA 5, HBD 1, PSA 90.87, QED 0.79
Compound (SMILES): COc1ccc(-c2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)c(C)c1
InChIKey: PLCKTMGWXIPGQX-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human recombinant CA5B by CO2 hydration assay
Measurement: Ki = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 344.4, ALogP 1.9, HBA 6, HBD 1, PSA 100.1, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(-c3ccccc3C(F)(F)F)nn2)cc1
InChIKey: FZLIWPMDHDJPEH-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human recombinant CA5B by CO2 hydration assay
Measurement: Ki = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 368.34, ALogP 2.6, HBA 5, HBD 1, PSA 90.87, QED 0.77
Compound (SMILES): CC1(C)CC(=O)c2sc(N3CCOc4ncccc43)nc2C1
InChIKey: NRFLENYZWXTQOP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K beta
Measurement: IC50 = 5309 nM (pChEMBL 5.28000020980835)
Descriptors: MW 315.4, ALogP 3.22, HBA 6, HBD 0, PSA 55.32, QED 0.81
Compound (SMILES): CC1(C)CC(=O)c2sc(N3CCOc4ccc(-c5ccccn5)cc43)nc2C1
InChIKey: YJJNJCWCKBJAJY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K beta
Measurement: IC50 = 2001 nM (pChEMBL 5.699999809265137)
Descriptors: MW 391.5, ALogP 4.89, HBA 6, HBD 0, PSA 55.32, QED 0.62
Compound (SMILES): CC1(C)CC(=O)c2sc(N3CCOc4ccc(-c5cccnc5)cc43)nc2C1
InChIKey: SSYKRJYEFUGKFI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K beta
Measurement: IC50 = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 391.5, ALogP 4.89, HBA 6, HBD 0, PSA 55.32, QED 0.62
Compound (SMILES): CC1(C)Cc2nc(N3CCOc4ccc(Br)cc43)sc2C(=O)N1
InChIKey: HPDNQXLEZHOICG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K beta
Measurement: IC50 = 1625 nM (pChEMBL 5.789999961853027)
Descriptors: MW 394.29, ALogP 3.5, HBA 5, HBD 1, PSA 54.46, QED 0.8
Compound (SMILES): CC1(C)CC(=O)c2sc(N3CCOc4ccc(Br)cc43)nc2C1
InChIKey: KRMSTQATIGSFSK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K beta
Measurement: IC50 = 1919 nM (pChEMBL 5.71999979019165)
Descriptors: MW 393.31, ALogP 4.59, HBA 5, HBD 0, PSA 42.43, QED 0.71
Compound (SMILES): CC1(C)CC(=O)c2sc(N3CCOc4ccc(-c5ccccc5)cc43)nc2C1
InChIKey: HIKQLXGUPAZZHU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K beta
Measurement: IC50 = 7991 nM (pChEMBL 5.099999904632568)
Descriptors: MW 390.51, ALogP 5.5, HBA 5, HBD 0, PSA 42.43, QED 0.58
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4[nH]c5c6c(ccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314)CCCC6
InChIKey: LZWGQEGAJVXMHU-UJLGHMMASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Antagonist activity at kappa opioid receptor in electrically-induced ddY mouse vas deferens assessed as effect on U50,488H-induced inhibition of electrically-stimulated contraction at 100 uM
Measurement: Kd = 1659.59 nM (pChEMBL 5.78000020980835)
Descriptors: MW 468.6, ALogP 4.45, HBA 4, HBD 3, PSA 68.72, QED 0.52
Compound (SMILES): O=C(Nc1ccc2ccccc2n1)c1ccccc1
InChIKey: WPCHNALOYAPYPN-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 248.28, ALogP 3.49, HBA 2, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc(-c2cc(C(=O)NCCCCCCC(=O)NO)no2)cc1
InChIKey: WWGBHDIHIVGYLZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Ac-RHKK(Ac)-ACC as substrate by fluorometric analysis
Measurement: IC50 = 3567 nM (pChEMBL 5.449999809265137)
Descriptors: MW 446.5, ALogP 3.87, HBA 7, HBD 4, PSA 142.79, QED 0.25
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc(-c2cc(C(=O)NCCCCC(=O)NO)no2)cc1
InChIKey: VJBPYGRYDDJVLX-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 after 17 hrs
Measurement: IC50 = 3650 nM (pChEMBL 5.440000057220459)
Descriptors: MW 418.45, ALogP 3.09, HBA 7, HBD 4, PSA 142.79, QED 0.29
Compound (SMILES): Nc1ccc(-c2cc(C(=O)NCCCCCCC(=O)NO)no2)cc1
InChIKey: LPYYNHVPYNFJMU-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 after 17 hrs
Measurement: IC50 = 3458 nM (pChEMBL 5.460000038146973)
Descriptors: MW 346.39, ALogP 2.11, HBA 6, HBD 4, PSA 130.48, QED 0.24
Compound (SMILES): Nc1ccc(-c2cc(C(=O)NCCCCC(=O)NO)no2)cc1
InChIKey: YOFQNKRIMRMZGL-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 after 17 hrs
Measurement: IC50 = 2830 nM (pChEMBL 5.550000190734863)
Descriptors: MW 318.33, ALogP 1.33, HBA 6, HBD 4, PSA 130.48, QED 0.26
Compound (SMILES): CC(=O)Nc1ccc(-c2cc(C(=O)NCCCCCCC(=O)NO)no2)cc1
InChIKey: PWRZVDIYPZAGFT-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 after 17 hrs
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 388.42, ALogP 2.49, HBA 6, HBD 4, PSA 133.56, QED 0.28
Compound (SMILES): CC1(C)CC(=O)c2sc(N3CCOCC3)nc2C1
InChIKey: DZXMARZBAUMWLK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 3453 nM (pChEMBL 5.460000038146973)
Descriptors: MW 266.37, ALogP 2.13, HBA 5, HBD 0, PSA 42.43, QED 0.78
Compound (SMILES): CC1(C)Cc2nc(N3CCOCC3)sc2C(=O)N1
InChIKey: SMHUTYZXTOZRFZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K beta
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 267.35, ALogP 1.04, HBA 5, HBD 1, PSA 54.46, QED 0.83
Compound (SMILES): CC1(C)CC(=O)c2sc(N3CCOc4ccccc43)nc2C1
InChIKey: KZTBGYKYLDTCHP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K beta
Measurement: IC50 = 511 nM (pChEMBL 6.289999961853027)
Descriptors: MW 314.41, ALogP 3.83, HBA 5, HBD 0, PSA 42.43, QED 0.8
Compound (SMILES): CC1(C)CC(=O)c2sc(N3CCOc4ccc(-c5ccncc5)cc43)nc2C1
InChIKey: CSVNYONOZAMJIM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K beta
Measurement: IC50 = 1048 nM (pChEMBL 5.980000019073486)
Descriptors: MW 391.5, ALogP 4.89, HBA 6, HBD 0, PSA 55.32, QED 0.62
Compound (SMILES): Cc1ccc(-c2ccc3c(c2)N(c2nc4c(s2)C(=O)NC(C)(C)C4)CCO3)cn1
InChIKey: MQJXZZFGKUKOGM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K beta
Measurement: IC50 = 452 nM (pChEMBL 6.340000152587891)
Descriptors: MW 406.51, ALogP 4.11, HBA 6, HBD 1, PSA 67.35, QED 0.69
Compound (SMILES): Cc1ccc(-c2ccc3c(c2)N(c2nc4c(s2)C(=O)CC(C)(C)C4)CCO3)cn1
InChIKey: RQMVABRSLSHVJK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K beta
Measurement: IC50 = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 405.52, ALogP 5.2, HBA 6, HBD 0, PSA 55.32, QED 0.59
Compound (SMILES): CC1(C)Cc2nc(N3CCOc4ccc(-c5ncccn5)cc43)sc2C(=O)N1
InChIKey: IXHVRQYFTXKBPO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K beta
Measurement: IC50 = 623 nM (pChEMBL 6.210000038146973)
Descriptors: MW 393.47, ALogP 3.2, HBA 7, HBD 1, PSA 80.24, QED 0.72
Compound (SMILES): Cc1ccc(-c2ccc3c(c2)N(c2nc4c(s2)C(=O)NC(C)(C)C4)CCO3)nn1
InChIKey: LAZUCJLOPZYGSL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K beta
Measurement: IC50 = 1325 nM (pChEMBL 5.880000114440918)
Descriptors: MW 407.5, ALogP 3.5, HBA 7, HBD 1, PSA 80.24, QED 0.7
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1ccccc1
InChIKey: MNQJVITWJHOBFE-TWGQIWQCSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Plaque growth inhibition
Measurement: EC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 192.17, ALogP 1.4, HBA 3, HBD 2, PSA 74.6, QED 0.43
Compound (SMILES): COC(=O)c1nnc(C(=O)CCCCCCc2ccccc2)o1
InChIKey: CGICYRAQKLZTEP-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in Escherichia coli at pH 9.0
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 316.36, ALogP 3.23, HBA 6, HBD 0, PSA 82.29, QED 0.4
Compound (SMILES): COC(=O)c1nc(C(=O)CCCCCCc2ccccc2)no1
InChIKey: KSTLTXZRYWRDSB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in Escherichia coli at pH 9.0
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 316.36, ALogP 3.23, HBA 6, HBD 0, PSA 82.29, QED 0.4
Compound (SMILES): COC(=O)c1nnc(C(=O)CCCCCCc2ccccc2)s1
InChIKey: IUTALICWYAFAFI-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in Escherichia coli at pH 9.0
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 332.43, ALogP 3.7, HBA 6, HBD 0, PSA 69.15, QED 0.4
Compound (SMILES): Oc1cccc(-c2ccc3c(-c4ccccc4)c(O)ccc3c2)c1
InChIKey: ZYOIQICRHUXCRL-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Displacement of [3H]E1 from 17beta-HSD1 in human T47D cells after 10 mins by fluid scintillation counting
Measurement: IC50 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 312.37, ALogP 5.59, HBA 2, HBD 2, PSA 40.46, QED 0.51
Compound (SMILES): O=C1CCCC(O)=C1C1C2=C(CCCC2=O)Oc2ccccc21
InChIKey: IEJXFBPSOACJDV-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 310.35, ALogP 3.73, HBA 4, HBD 1, PSA 63.6, QED 0.86
Compound (SMILES): O=C(CCCCOCc1cc(-c2ccccc2)on1)NO
InChIKey: KRACSDQCCUJHLD-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 after 17 hrs
Measurement: IC50 = 3320 nM (pChEMBL 5.480000019073486)
Descriptors: MW 290.32, ALogP 2.53, HBA 5, HBD 2, PSA 84.59, QED 0.44
Compound (SMILES): O=C(CCCCNC(=O)c1cc(-c2ccccc2)on1)NO
InChIKey: MCBLTIJBXHJWBL-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 after 17 hrs
Measurement: IC50 = 3580 nM (pChEMBL 5.449999809265137)
Descriptors: MW 303.32, ALogP 1.75, HBA 5, HBD 3, PSA 104.46, QED 0.41
Compound (SMILES): COc1ccc(-c2cnc3c(-c4cccc5ncccc45)cnn3c2)cc1
InChIKey: FVRYPYDPKSZGNS-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: O00238
Assay: Inhibition of ALK6 (unknown origin)
Measurement: IC50 = 9830 nM (pChEMBL 5.010000228881836)
Descriptors: MW 352.4, ALogP 4.62, HBA 5, HBD 0, PSA 52.31, QED 0.48
Compound (SMILES): N#Cc1cccc(-c2ccc(C(=O)CCCCCCc3ccccc3)nn2)n1
InChIKey: WMUUOSQFOITRKM-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of KIAA1363 hydrolase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.46, ALogP 4.79, HBA 5, HBD 0, PSA 79.53, QED 0.4
Compound (SMILES): Cc1ccccc1-c1cn(-c2ccc(S(N)(=O)=O)cc2)nn1
InChIKey: PJTGGTHTXKATBS-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human recombinant CA5B by CO2 hydration assay
Measurement: Ki = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 314.37, ALogP 1.89, HBA 5, HBD 1, PSA 90.87, QED 0.8
Compound (SMILES): COc1ccc(-c2cnc3c(-c4ccnc5ccccc45)cnn3c2)cc1
InChIKey: FAOGJKJCGFIFLI-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase subunit beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y478
Assay: Inhibition of AMPK (unknown origin)
Measurement: IC50 = 7260 nM (pChEMBL 5.139999866485596)
Descriptors: MW 352.4, ALogP 4.62, HBA 5, HBD 0, PSA 52.31, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CCS(=O)(=O)c2ccc(Br)cc2)cc1
InChIKey: PFYSAGMLZNMZOH-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: PUBCHEM_BIOASSAY: Dose Response of inhibitors of GRK2 binding with RNA aptamer, Cherry Pick 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488855]
Measurement: EC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 475.39, ALogP 1.62, HBA 5, HBD 2, PSA 123.4, QED 0.6
Compound (SMILES): Cc1oc(C(=O)O)cc1CSCc1cc(C(=O)O)c(C)o1
InChIKey: HPRRSGUVFUNSCJ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 310.33, ALogP 3.32, HBA 5, HBD 2, PSA 100.88, QED 0.84
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(-c3ccccc3)nn2)cc1
InChIKey: JUKNQYMAQLBMLX-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human recombinant CA5B by CO2 hydration assay
Measurement: Ki = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 300.34, ALogP 1.58, HBA 5, HBD 1, PSA 90.87, QED 0.79
Compound (SMILES): Cc1ccc(-c2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)cc1
InChIKey: ZNRYVLKGZXYUQQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human recombinant CA5B by CO2 hydration assay
Measurement: Ki = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 314.37, ALogP 1.89, HBA 5, HBD 1, PSA 90.87, QED 0.8
Compound (SMILES): Cc1cccc(-c2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)c1
InChIKey: AQBLAUYUTQUGKH-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human recombinant CA5B by CO2 hydration assay
Measurement: Ki = 54.2 nM (pChEMBL 7.269999980926514)
Descriptors: MW 314.37, ALogP 1.89, HBA 5, HBD 1, PSA 90.87, QED 0.8
Compound (SMILES): COc1ccc(-c2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)cc1
InChIKey: LSCBKQOZIVXZJF-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human recombinant CA5B by CO2 hydration assay
Measurement: Ki = 51.8 nM (pChEMBL 7.289999961853027)
Descriptors: MW 330.37, ALogP 1.59, HBA 6, HBD 1, PSA 100.1, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)cc1
InChIKey: CQJNMJGRRCUCMQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human recombinant CA5B by CO2 hydration assay
Measurement: Ki = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 379.42, ALogP 0.23, HBA 7, HBD 2, PSA 151.03, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(-c3ccc(F)cc3)nn2)cc1
InChIKey: IJWQBNAFHFXHGD-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human recombinant CA5B by CO2 hydration assay
Measurement: Ki = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 318.33, ALogP 1.72, HBA 5, HBD 1, PSA 90.87, QED 0.8
Compound (SMILES): c1ccc2c(-c3cnn4cc(-c5ccc(N6CCNCC6)cc5)cnc34)ccnc2c1
InChIKey: CDOVNWNANFFLFJ-UHFFFAOYSA-N
Target: Activin receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: P36896
Assay: Inhibition of ALK4 (unknown origin)
Measurement: IC50 = 1825 nM (pChEMBL 5.739999771118164)
Descriptors: MW 406.49, ALogP 4.02, HBA 6, HBD 1, PSA 58.35, QED 0.49
Compound (SMILES): Clc1ccc2c(NCCCNCC34CC5CC(CC(C5)C3)C4)ccnc2c1
InChIKey: JPSMOGYAVYUWKI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 383.97, ALogP 5.5, HBA 3, HBD 2, PSA 36.95, QED 0.62
Compound (SMILES): O=C1/C(=C\c2ccc(O)c(O)c2)Oc2cc(O)ccc21
InChIKey: RGNXWPVNPFAADO-MKMNVTDBSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 270.24, ALogP 2.42, HBA 5, HBD 3, PSA 86.99, QED 0.55
Compound (SMILES): O=C1/C(=C\c2ccc(O)cc2)Oc2cc(O)ccc21
InChIKey: KEZLDSPIRVZOKZ-VGOFMYFVSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A Jiangsu/10/2003 virus neuraminidase activity by MUN-ANA substrate based fluorimetric assay
Measurement: IC50 = 22900 nM (pChEMBL 4.639999866485596)
Descriptors: MW 254.24, ALogP 2.71, HBA 4, HBD 2, PSA 66.76, QED 0.77
Compound (SMILES): O=C1/C(=C\c2ccccc2)Oc2cc(O)ccc21
InChIKey: KDGIFQNPGMXJCY-RIYZIHGNSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A Jiangsu/10/2003 virus neuraminidase activity by MUN-ANA substrate based fluorimetric assay
Measurement: IC50 = 86600 nM (pChEMBL 4.059999942779541)
Descriptors: MW 238.24, ALogP 3.01, HBA 3, HBD 1, PSA 46.53, QED 0.78
Compound (SMILES): Cc1cc(C)cc(NC(=O)c2cc3cc(Cl)cc(Cl)c3oc2=O)c1
InChIKey: OGDFRBNWXDWIQT-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of human tissue factor/factor 7a
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 362.21, ALogP 4.97, HBA 3, HBD 1, PSA 59.31, QED 0.66
Compound (SMILES): Cc1cc([C@H]2C[C@H]3CC[C@H]2N3)on1
InChIKey: GEEFPQBPVBFCSD-HRDYMLBCSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortical membrane
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 178.24, ALogP 1.59, HBA 3, HBD 1, PSA 38.06, QED 0.71
Compound (SMILES): Cc1cc([C@@H]2C[C@H]3CC[C@H]2N3)on1
InChIKey: GEEFPQBPVBFCSD-IWSPIJDZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortical membrane
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 178.24, ALogP 1.59, HBA 3, HBD 1, PSA 38.06, QED 0.71
Compound (SMILES): Cc1cc(C2=CC3CCC2N3)on1
InChIKey: SLGZVZSKPWANIB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortical membrane
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 176.22, ALogP 1.5, HBA 3, HBD 1, PSA 38.06, QED 0.7
Compound (SMILES): Cc1cc(C2=CC3CCC2N3C)on1
InChIKey: VAFZJTZYIZABRG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortical membrane
Measurement: Ki = 514 nM (pChEMBL 6.289999961853027)
Descriptors: MW 190.25, ALogP 1.84, HBA 3, HBD 0, PSA 29.27, QED 0.68
Compound (SMILES): Clc1ccc([C@H]2C[C@H]3CC[C@H]2N3)cn1
InChIKey: NLPRAJRHRHZCQQ-OPRDCNLKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]-epibatidine from alpha4beta2 nAChR in rat cerebral cortex homogenates after 4 hrs by liquid scintillation counting
Measurement: Ki = 0.026 nM (pChEMBL 10.59000015258789)
Descriptors: MW 208.69, ALogP 2.34, HBA 2, HBD 1, PSA 24.92, QED 0.72
Compound (SMILES): Cc1ccc(NC(=O)c2cc3cc(C)ccc3oc2=O)cc1
InChIKey: MFUWDBLYKLNULI-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of human tissue factor/factor 7a
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 293.32, ALogP 3.66, HBA 3, HBD 1, PSA 59.31, QED 0.73
Compound (SMILES): Cc1cccc(NC(=O)c2cc3cc(Cl)cc(Br)c3oc2=O)c1
InChIKey: AOZYTCBDNDDZPR-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of human tissue factor/factor 7a
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 392.64, ALogP 4.77, HBA 3, HBD 1, PSA 59.31, QED 0.64
Compound (SMILES): Cc1cc(C)cc(NC(=O)c2cc3cc(Cl)cc(Br)c3oc2=O)c1
InChIKey: NIYAHNDDVVFHBG-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of human tissue factor/factor 7a
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 406.66, ALogP 5.08, HBA 3, HBD 1, PSA 59.31, QED 0.6
Compound (SMILES): Cc1cc([C@H]2C[C@H]3CC[C@H]2N3)on1
InChIKey: GEEFPQBPVBFCSD-HRDYMLBCSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]nicotine from alpha4beta2 nAChR in rat cerebral membrane
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 178.24, ALogP 1.59, HBA 3, HBD 1, PSA 38.06, QED 0.71
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1)C(=O)CCl
InChIKey: HCCRRLVJBLDSLL-BBWFWOEESA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of human tissue factor/factor 7a
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 450.97, ALogP 0.02, HBA 5, HBD 6, PSA 149.2, QED 0.11
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: YDHRJMGXDZWQQP-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human GR
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 348.86, ALogP 3.73, HBA 2, HBD 2, PSA 61.96, QED 0.74
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NC(C)Cc2c[nH]c3ccccc23)cc1
InChIKey: FZESIWAUMQVCEV-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human GR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.46, ALogP 3.04, HBA 3, HBD 3, PSA 91.06, QED 0.62
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: DWEAPADYEUHUCQ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human GR
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 390.51, ALogP 4.74, HBA 2, HBD 2, PSA 61.96, QED 0.5
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1cccc(C#N)c1
InChIKey: WIMSWDUNGTXNOW-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human GR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.42, ALogP 2.95, HBA 3, HBD 2, PSA 85.75, QED 0.75
Compound (SMILES): Cc1cccc(S(=O)(=O)NC(C)Cc2c[nH]c3ccccc23)c1
InChIKey: VSEVKTHQRFCTGZ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human GR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.44, ALogP 3.39, HBA 2, HBD 2, PSA 61.96, QED 0.75
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1cccc(Cl)c1
InChIKey: GAWHGTOTTFVQOY-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human GR
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 348.86, ALogP 3.73, HBA 2, HBD 2, PSA 61.96, QED 0.74
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccccc1Cl
InChIKey: TZQMVDINOVVARO-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human GR
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 348.86, ALogP 3.73, HBA 2, HBD 2, PSA 61.96, QED 0.74
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIKey: VBOMTPIHFSQCEG-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human GR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.41, ALogP 2.99, HBA 4, HBD 2, PSA 105.1, QED 0.52
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIKey: MSOXFKWHWFYDCY-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human GR
Measurement: IC50 = 735 nM (pChEMBL 6.130000114440918)
Descriptors: MW 370.52, ALogP 4.37, HBA 2, HBD 2, PSA 61.96, QED 0.7
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1cc(Cl)ccc1Cl
InChIKey: CCHLSFVEQIXFHR-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human GR
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 383.3, ALogP 4.38, HBA 2, HBD 2, PSA 61.96, QED 0.69
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1cccc(Cl)c1Cl
InChIKey: JKXQNLJIDQSBHK-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human GR
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 383.3, ALogP 4.38, HBA 2, HBD 2, PSA 61.96, QED 0.69
Compound (SMILES): Cc1c(Cl)cccc1S(=O)(=O)NC(C)Cc1c[nH]c2ccccc12
InChIKey: BQBJLSNVBMZCLQ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human GR
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 362.88, ALogP 4.04, HBA 2, HBD 2, PSA 61.96, QED 0.72
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: XLEUFSHNHMJSFP-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human GR
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 383.3, ALogP 4.38, HBA 2, HBD 2, PSA 61.96, QED 0.69
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: QJYSVKVIDJLNSU-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human GR
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 383.3, ALogP 4.38, HBA 2, HBD 2, PSA 61.96, QED 0.69
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(Cl)cc1Cl
InChIKey: KDBXYNSMRDJJFO-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human GR
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 383.3, ALogP 4.38, HBA 2, HBD 2, PSA 61.96, QED 0.69
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1c(Cl)cccc1Cl
InChIKey: HQGRCFOENHIIQG-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human GR
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 383.3, ALogP 4.38, HBA 2, HBD 2, PSA 61.96, QED 0.69
Compound (SMILES): Cc1cccc(Cl)c1S(=O)(=O)NC(C)Cc1c[nH]c2ccccc12
InChIKey: SEVDQAFWIZJRNN-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human GR
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 362.88, ALogP 4.04, HBA 2, HBD 2, PSA 61.96, QED 0.72
Compound (SMILES): NC(=O)c1cccc([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1
InChIKey: HNKKJJHKTPALEK-RACQCECLSA-N
Target: NAD kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95544
Assay: Inhibition of human NAD kinase by modified HPLC based assay
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 662.44, ALogP -1.76, HBA 17, HBD 8, PSA 314.38, QED 0.11
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1cc(F)c(Br)cc1F
InChIKey: NAQDGVQPHWWCBD-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human GR
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 429.29, ALogP 4.12, HBA 2, HBD 2, PSA 61.96, QED 0.6
Compound (SMILES): Cc1cc(S(=O)(=O)NC(C)Cc2c[nH]c3ccccc23)c(C)cc1Cl
InChIKey: WLGLOAUQFHGIQN-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human GR
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 376.91, ALogP 4.35, HBA 2, HBD 2, PSA 61.96, QED 0.69
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1cc(Cl)cc(Cl)c1O
InChIKey: RUAGBHADWZJCJI-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human GR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.3, ALogP 4.09, HBA 3, HBD 3, PSA 82.19, QED 0.6
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(Cl)c(Cl)c1Cl
InChIKey: PEHKKHCUXWCIQC-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human GR
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 417.75, ALogP 5.04, HBA 2, HBD 2, PSA 61.96, QED 0.57
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl
InChIKey: IMGXWRKTVOMDLZ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human GR
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 417.75, ALogP 5.04, HBA 2, HBD 2, PSA 61.96, QED 0.57
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1c(Cl)cc(Cl)cc1Cl
InChIKey: HSLFOYFJYRSLKF-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in HFF assessed as inhibition of IL-1-induced IL-6 production after 24 hrs
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 417.75, ALogP 5.04, HBA 2, HBD 2, PSA 61.96, QED 0.61
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NC(C)Cc2c[nH]c3ccccc23)c(C)c1
InChIKey: VPBRSFFMKTUJNN-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human GR
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 356.49, ALogP 4, HBA 2, HBD 2, PSA 61.96, QED 0.73
Compound (SMILES): N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1ccccc1F
InChIKey: ZLZZDLNHNLSAJF-LLVKDONJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 activity
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 371.34, ALogP 1.74, HBA 5, HBD 1, PSA 77.04, QED 0.83
Compound (SMILES): N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cccc(F)c1
InChIKey: LMZGWVMEPVNKHF-GFCCVEGCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 activity
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 371.34, ALogP 1.74, HBA 5, HBD 1, PSA 77.04, QED 0.83
Compound (SMILES): N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1ccc(F)cc1
InChIKey: ZBFUXIAMZFCVQA-GFCCVEGCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 activity
Measurement: IC50 = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 371.34, ALogP 1.74, HBA 5, HBD 1, PSA 77.04, QED 0.83
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C
InChIKey: FBTRYXIBCVQSAZ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human GR
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 440.65, ALogP 6.45, HBA 2, HBD 2, PSA 61.96, QED 0.42