lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)[C@@H]1CC=C(c2c[nH]c3ccc(C#N)cc23)CC1
InChIKey: RSNYUBDIPFPZKJ-CQSZACIVSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]Nisoxetine from human NET expressed in HEK293 cells
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 265.36, ALogP 3.54, HBA 2, HBD 1, PSA 42.82, QED 0.9
Compound (SMILES): CN(C)[C@H]1CC=C(c2c[nH]c3ccc(C#N)cc23)CC1
InChIKey: RSNYUBDIPFPZKJ-AWEZNQCLSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]Nisoxetine from human NET expressed in HEK293 cells
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 265.36, ALogP 3.54, HBA 2, HBD 1, PSA 42.82, QED 0.9
Compound (SMILES): C=CCN=C=S
InChIKey: ZOJBYZNEUISWFT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 channel expressed in HEK293 cells assessed as calcium influx measured at every 1 second for 60 seconds by fluorescence analysis
Measurement: EC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 99.16, ALogP 1.28, HBA 2, HBD 0, PSA 12.36, QED 0.29
Compound (SMILES): CC1CCN(C(=O)CC#N)CC1N(C)c1ncnc2[nH]ccc12
InChIKey: UJLAWZDWDVHWOW-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NTRK1
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 312.38, ALogP 1.54, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
InChIKey: BBAWEDCPNXPBQM-GDEBMMAJSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 679.86, ALogP 2.45, HBA 8, HBD 4, PSA 179.56, QED 0.23
Compound (SMILES): CC(C)(C)[C@H]1CC[C@H](N(C(=O)Nc2ccc(OC(F)(F)F)cc2)C2CCc3cc(C(=O)NCCC(=O)O)ccc32)CC1
InChIKey: KNMAVSXEMFMOGI-WHJHLYOLSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125]glucagon from human glucagon receptor expressed in CHO cells
Measurement: IC50 = 1085 nM (pChEMBL 5.960000038146973)
Descriptors: MW 589.66, ALogP 6.92, HBA 4, HBD 3, PSA 107.97, QED 0.31
Compound (SMILES): CC(C)(C)[C@H]1CC[C@H](N(C(=O)Nc2ccc(OC(F)(F)F)cc2)C2CCc3cc(C(=O)Nc4nn[nH]n4)ccc32)CC1
InChIKey: NPMZBYQQJWHAEW-YPPWXEPUSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human glucagon receptor transfected in CHO cells assessed as inhibition of glucagon-induced cAMP accumulation
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 585.63, ALogP 6.48, HBA 6, HBD 3, PSA 125.13, QED 0.3
Compound (SMILES): CC(C)(C)[C@H]1CC[C@@H](N(C(=O)Nc2ccc(OC(F)(F)F)cc2)C2CCc3cc(C(=O)NCCC(=O)O)ccc32)CC1
InChIKey: KNMAVSXEMFMOGI-VSGCBGRSSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Antagonist activity at human GIP receptor transfected in CHO cells assessed as inhibition of glucagon-induced cAMP accumulation
Measurement: IC50 = 603 nM (pChEMBL 6.21999979019165)
Descriptors: MW 589.66, ALogP 6.92, HBA 4, HBD 3, PSA 107.97, QED 0.31
Compound (SMILES): CC(C)(C)[C@H]1CC[C@@H](N(C(=O)Nc2ccc(OC(F)(F)F)cc2)C2CCc3cc(C(=O)Nc4nn[nH]n4)ccc32)CC1
InChIKey: NPMZBYQQJWHAEW-KQFGUURLSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human glucagon receptor transfected in CHO cells assessed as inhibition of glucagon-induced cAMP accumulation
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 585.63, ALogP 6.48, HBA 6, HBD 3, PSA 125.13, QED 0.3
Compound (SMILES): CC(C)(C)[C@H]1CC[C@H](N(C(=O)Nc2ccc(OC(F)(F)F)cc2)C2CCCc3cc(C(=O)NCCC(=O)O)ccc32)CC1
InChIKey: VOSMSHCJSJBJOD-KSWCRKJXSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human glucagon receptor transfected in CHO cells assessed as inhibition of glucagon-induced cAMP accumulation
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 603.68, ALogP 7.31, HBA 4, HBD 3, PSA 107.97, QED 0.29
Compound (SMILES): CC(C)(C)[C@H]1CC[C@H](N(C(=O)Nc2ccc(OC(F)(F)F)cc2)C2CCCc3cc(C(=O)Nc4nn[nH]n4)ccc32)CC1
InChIKey: CHYPABFSTPTACZ-DUNBPCILSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human glucagon receptor transfected in CHO cells assessed as inhibition of glucagon-induced cAMP accumulation
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 599.66, ALogP 6.87, HBA 6, HBD 3, PSA 125.13, QED 0.28
Compound (SMILES): CC(C)(C)[C@H]1CC[C@H](N(C(=O)Nc2ccc(OC(F)(F)F)cc2)C2CCOc3cc(C(=O)NCCC(=O)O)ccc32)CC1
InChIKey: QCXYVMFKAJYFNH-DUNBPCILSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human glucagon receptor transfected in CHO cells assessed as inhibition of glucagon-induced cAMP accumulation
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 605.65, ALogP 6.75, HBA 5, HBD 3, PSA 117.2, QED 0.31
Compound (SMILES): CC(C)(C)[C@H]1CC[C@H](N(C(=O)Nc2ccc(OC(F)(F)F)cc2)C2CCOc3cc(C(=O)Nc4nn[nH]n4)ccc32)CC1
InChIKey: XTOBAVZIBVVXLS-VTVZGJJZSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human glucagon receptor transfected in CHO cells assessed as inhibition of glucagon-induced cAMP accumulation
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 601.63, ALogP 6.31, HBA 7, HBD 3, PSA 134.36, QED 0.3
Compound (SMILES): OC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO
InChIKey: WHGYBXFWUBPSRW-FOUAGVGXSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1134.99
Compound (SMILES): C[C@@H]1N=C(c2ccccc2)c2ccccc2NC1=O
InChIKey: QFCQGJLUYWNOAC-NSHDSACASA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human KDAC6 using FITC-labeled histone H4 acetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 250.3, ALogP 2.86, HBA 2, HBD 1, PSA 41.46, QED 0.83
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2CC[C@@H](S)C2)cc1
InChIKey: BLIQFUCBRCDFAI-CYBMUJFWSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 311.43, ALogP 1.78, HBA 4, HBD 1, PSA 46.61, QED 0.68
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2CCCC(S)C2)cc1
InChIKey: NVJUVGMOOGFJLZ-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 325.46, ALogP 2.17, HBA 4, HBD 1, PSA 46.61, QED 0.68
Compound (SMILES): CCCC[C@H](NC(=O)O[C@H](Cn1ccc(-c2ccc(C(F)(F)F)cc2)n1)C(C)(C)C)C(=O)C(=O)Nc1ccn[nH]1
InChIKey: NFPHFQIUODNJRD-LEWJYISDSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of 2 lM Cbz-Phe-Arg-AMC binding to human cathepsin V activity in fluorescence assay with 100 mM NaOAc
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 562.59, ALogP 5.2, HBA 7, HBD 3, PSA 131, QED 0.28
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC(CC3CCN(C(C)(C)C)CC3)N(O)C=O)cc2)c2ccccc2n1
InChIKey: BUDIJDXJWOVXRJ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 553.73, ALogP 5.01, HBA 7, HBD 1, PSA 100.04, QED 0.21
Compound (SMILES): O=C(NO)C1(CS(=O)(=O)c2ccc(Oc3ccccc3)cc2)CCN(CCc2ccccc2)CC1
InChIKey: PUHDBKGWNNZTBP-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 494.61, ALogP 4.08, HBA 6, HBD 2, PSA 95.94, QED 0.34
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(Cc3c(Cl)cncc3Cl)CC2)cc1
InChIKey: FGPWEPZCTGVLNA-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 526.44, ALogP 3.35, HBA 7, HBD 2, PSA 108.83, QED 0.31
Compound (SMILES): C=CCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c(C)cc(O)cc1C)NCC=C
InChIKey: LRLJIVMILJUGBU-ZYADHFCISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Antagonist activity at mu opioid receptor in Hartley guinea pig intestine assessed as inhibition of DAMGO-induced effect on myenteric plexus longitudinal muscle contractions
Measurement: Kd = 85.11 nM (pChEMBL 7.070000171661377)
Descriptors: MW 679.86, ALogP 3.44, HBA 6, HBD 5, PSA 139.87, QED 0.14
Compound (SMILES): C=CCN[C@@H](Cc1c(C)cc(O)cc1C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: PBEKHMJUJBBTHM-YRCZKMHPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Antagonist activity at mu opioid receptor in Hartley guinea pig intestine assessed as inhibition of DAMGO-induced effect on myenteric plexus longitudinal muscle contractions
Measurement: Kd = 2.57 nM (pChEMBL 8.59000015258789)
Descriptors: MW 639.8, ALogP 2.63, HBA 6, HBD 5, PSA 153.86, QED 0.16
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: GQKWRERWSHSLFH-MCEBTLFFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Antagonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of deltorphin 2-induced effect on muscle contractions
Measurement: Kd = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 638.77, ALogP 2.29, HBA 6, HBD 6, PSA 183.64, QED 0.14
Compound (SMILES): C=CCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c(C)cc(O)cc1C)NCC=C
InChIKey: ILJAICMRHMTKBM-ZQWQDMLBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Antagonist activity at mu opioid receptor in Hartley guinea pig intestine assessed as inhibition of DAMGO-induced effect on myenteric plexus longitudinal muscle contractions
Measurement: Kd = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 718.9, ALogP 3.93, HBA 6, HBD 6, PSA 155.66, QED 0.09
Compound (SMILES): C=CCN[C@@H](Cc1c(C)cc(O)cc1C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NPLKRVKGYGQWKN-BBACVFHCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Antagonist activity at mu opioid receptor in Hartley guinea pig intestine assessed as inhibition of DAMGO-induced effect on myenteric plexus longitudinal muscle contractions
Measurement: Kd = 6.607 nM (pChEMBL 8.180000305175781)
Descriptors: MW 678.83, ALogP 3.11, HBA 6, HBD 6, PSA 169.65, QED 0.11
Compound (SMILES): C=CCN[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCCNC(=O)[C@H](Cc1ccc(O)cc1)NCC=C
InChIKey: LRTMETRSFGLQOB-NSOVKSMOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically evoked muscle contractions
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 522.69, ALogP 2.96, HBA 6, HBD 6, PSA 122.72, QED 0.12
Compound (SMILES): C=CCN[C@@H](Cc1c(C)cc(O)cc1C)C(=O)N(CCC)c1cnc(N(CCC)C(=O)[C@H](Cc2c(C)cc(O)cc2C)NCC=C)c(=O)[nH]1
InChIKey: NWDZARLHJWJMPM-LQJZCPKCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Antagonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of deltorphin 2-induced effect on muscle contractions
Measurement: Kd = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 672.87, ALogP 4.67, HBA 8, HBD 5, PSA 150.89, QED 0.12
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1O
InChIKey: GZSOSUNBTXMUFQ-YFAPSIMESA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 608.55, ALogP -1.09, HBA 15, HBD 8, PSA 238.2, QED 0.16
Compound (SMILES): NCc1ccccc1C1(O)CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: YXQDIPCOBGBUHS-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOP receptor expressed in CHO cell membrane
Measurement: Ki = 1658 nM (pChEMBL 5.78000020980835)
Descriptors: MW 372.51, ALogP 4.22, HBA 3, HBD 2, PSA 49.49, QED 0.71
Compound (SMILES): Nc1nc(=O)[nH]cc1F
InChIKey: XRECTZIEBJDKEO-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 129.09, ALogP -0.51, HBA 3, HBD 2, PSA 71.77, QED 0.5
Compound (SMILES): COc1ccc(C2CN(C)Cc3cc(OCCCN4CCCCC4)ccc32)cc1
InChIKey: QSLOOQBYTWFYSN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: Kd = 0.6026 nM (pChEMBL 9.220000267028809)
Descriptors: MW 394.56, ALogP 4.53, HBA 4, HBD 0, PSA 24.94, QED 0.64
Compound (SMILES): COc1ccc(C2CN(C)Cc3cc(OCCCN4CCC(F)CC4)ccc32)cc1
InChIKey: AHOJZWPBIHIALS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at rat SERT
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 412.55, ALogP 4.48, HBA 4, HBD 0, PSA 24.94, QED 0.63
Compound (SMILES): CN(C)CCOc1nc(-c2ccccc2)nc2c1oc1ccccc12
InChIKey: SWFVWROOFHMFAB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 333.39, ALogP 3.98, HBA 5, HBD 0, PSA 51.39, QED 0.55
Compound (SMILES): CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O
InChIKey: PJVWKTKQMONHTI-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 308.33, ALogP 3.61, HBA 4, HBD 1, PSA 67.51, QED 0.75
Compound (SMILES): CC(=O)CC(c1ccc([N+](=O)[O-])cc1)c1c(O)c2ccccc2oc1=O
InChIKey: VABCILAOYCMVPS-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.33, ALogP 3.52, HBA 6, HBD 1, PSA 110.65, QED 0.43
Compound (SMILES): O=c1oc2ccccc2c(O)c1Cc1c(O)c2ccccc2oc1=O
InChIKey: DOBMPNYZJYQDGZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Integration of DNA by HIV -1 integrase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.3, ALogP 2.9, HBA 6, HBD 2, PSA 100.88, QED 0.55
Compound (SMILES): COc1ccc([C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)[C@H](O)[C@H](C(=O)N(C)C)[C@H]3c2ccccc2)cc1
InChIKey: DAPAQENNNINUPW-IDAMAFBJSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of eIF4A1 in human MDA-MB-231 cells assessed as inhibition of cellular-translation incubated for 4 hrs by specific tandem sequence motif repeat AGAGAG in 5'- UTR containing luciferase reporter gene assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 505.57, ALogP 3.05, HBA 7, HBD 2, PSA 97.69, QED 0.53
Compound (SMILES): CC1(C)O[C@@H]2[C@@H](CO[C@@]3(CNC(=S)NCCc4ccc(S(N)(=O)=O)cc4)OC(C)(C)O[C@@H]23)O1
InChIKey: QLBNWGYCFZRBTF-VWXURSGXSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant CA7 after 15 mins by CO2 hydration stopped flow assay
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 501.63, ALogP 0.74, HBA 8, HBD 3, PSA 130.37, QED 0.48
Compound (SMILES): CC1(C)O[C@@H]2[C@@H](CO[C@@]3(CNC(=S)Nc4ccc(S(N)(=O)=O)cc4)OC(C)(C)O[C@@H]23)O1
InChIKey: OKQRJNSDZLFCKE-CUYVQJCZSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant CA7 after 15 mins by CO2 hydration stopped flow assay
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 473.57, ALogP 1.02, HBA 8, HBD 3, PSA 130.37, QED 0.54
Compound (SMILES): CC1(C)O[C@@H]2[C@@H](CO[C@@]3(CNC(=S)Nc4cccc(S(N)(=O)=O)c4)OC(C)(C)O[C@@H]23)O1
InChIKey: FZBBHBCZJLNRCC-CUYVQJCZSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant CA7 after 15 mins by CO2 hydration stopped flow assay
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 473.57, ALogP 1.02, HBA 8, HBD 3, PSA 130.37, QED 0.54
Compound (SMILES): CC1(C)O[C@@H]2[C@@H](CO[C@@]3(CNC(=S)Nc4ccc(S(N)(=O)=O)cc4Cl)OC(C)(C)O[C@@H]23)O1
InChIKey: JRTAARITAXOAAO-CUYVQJCZSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant CA7 after 15 mins by CO2 hydration stopped flow assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 508.02, ALogP 1.67, HBA 8, HBD 3, PSA 130.37, QED 0.52
Compound (SMILES): CC1(C)O[C@@H]2[C@@H](CO[C@@]3(CNC(=S)Nc4ccc(S(N)(=O)=O)cc4F)OC(C)(C)O[C@@H]23)O1
InChIKey: CLNZVLYLUNHHJW-CUYVQJCZSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant CA7 after 15 mins by CO2 hydration stopped flow assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 491.56, ALogP 1.16, HBA 8, HBD 3, PSA 130.37, QED 0.53
Compound (SMILES): CC1(C)O[C@@H]2[C@@H](CO[C@@]3(CNC(=S)Nc4ccc(S(=O)(=O)NCc5ccc(S(N)(=O)=O)cc5)cc4F)OC(C)(C)O[C@@H]23)O1
InChIKey: LEWGDIPTXPUENR-CQAGSAPUSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant CA7 after 15 mins by CO2 hydration stopped flow assay
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 660.77, ALogP 1.64, HBA 10, HBD 4, PSA 176.54, QED 0.3
Compound (SMILES): CC1(C)O[C@@H]2[C@@H](CO[C@@]3(CNC(=S)Nc4ccc(S(=O)(=O)Nc5nnc(S(N)(=O)=O)s5)cc4F)OC(C)(C)O[C@@H]23)O1
InChIKey: BTMYCYUSKNWPJE-MBIULKOWSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human recombinant CA5A after 15 mins by CO2 hydration stopped flow assay
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 654.75, ALogP 0.81, HBA 13, HBD 4, PSA 202.32, QED 0.31
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: FNKQAWOMLOQFHU-SMFNREODSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human recombinant NOP receptor expressed in HEK293 cells measured after 60 mins by scintillation counting method
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 1808.08
Compound (SMILES): C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C(C)(C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: LBZMGFMIRYMDNB-ZJXZEEHCSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonist activity at human NOP receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: Kd = 2.089 nM (pChEMBL 8.680000305175781)
Descriptors: MW 1922.24
Compound (SMILES): C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C(C)(C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: GVIRJSRJRJCCJE-HCYVKCTOSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 0.02818 nM (pChEMBL 10.550000190734863)
Descriptors: MW 1940.23
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: PULGYDLMFSFVBL-SMFNREODSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP receptor expressed in CHO-K1 cells assessed as beta arrestin-2 recruitment
Measurement: EC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 1809.07
Compound (SMILES): N=C(Nc1ccc2nc(NCCc3ccccn3)sc2c1)c1cccs1
InChIKey: DRFCDCAVGGNYKO-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62600
Assay: Inhibition of rat endothelial NOS activity
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 379.51, ALogP 4.84, HBA 6, HBD 3, PSA 73.69, QED 0.33
Compound (SMILES): N=C(Nc1ccc2nc(NCCN3CCOCC3)sc2c1)c1cccs1
InChIKey: NURNOEJZWIKGEZ-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62600
Assay: Inhibition of rat endothelial NOS activity
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 387.53, ALogP 3.54, HBA 7, HBD 3, PSA 73.27, QED 0.45
Compound (SMILES): N=C(Nc1ccc2nc(NC3CCN(Cc4ccccc4)CC3)sc2c1)c1cccs1
InChIKey: MPTXKTCXRIUELW-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62600
Assay: Inhibition of rat endothelial NOS activity
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 447.63, ALogP 5.87, HBA 6, HBD 3, PSA 64.04, QED 0.26
Compound (SMILES): N=C(Nc1ccc2nc(NC3CCN(CCc4cnc[nH]4)CC3)sc2c1)c1cccs1
InChIKey: AJUMWQHTJSVBPG-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62600
Assay: Inhibition of rat endothelial NOS activity
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 451.63, ALogP 4.64, HBA 7, HBD 4, PSA 92.72, QED 0.24
Compound (SMILES): N=C(Nc1ccc2nc(NC3CCN(CCc4ccc(Br)cc4)CC3)sc2c1)c1cccs1
InChIKey: ACTRHEQNZRHTRP-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62600
Assay: Inhibition of rat endothelial NOS activity
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 540.56, ALogP 6.68, HBA 6, HBD 3, PSA 64.04, QED 0.18
Compound (SMILES): COc1cccc(CN2CCC(Nc3nc4ccc(NC(=N)c5cccs5)cc4s3)CC2)c1
InChIKey: ZRQNLFRRNDWEQD-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62600
Assay: Inhibition of rat endothelial NOS activity
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 477.66, ALogP 5.88, HBA 7, HBD 3, PSA 73.27, QED 0.23
Compound (SMILES): CC(=O)Nc1cc(C(=O)O)cc(-n2c(C)ccc2-c2cc(Br)ccc2OCc2ccc(F)cc2F)c1
InChIKey: YWMJHCFRFHOSCO-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 >= 18000 nM (pChEMBL 4.744999885559082)
Descriptors: MW 555.38, ALogP 6.73, HBA 4, HBD 2, PSA 80.56, QED 0.27
Compound (SMILES): CNc1c(Nc2cc(Cl)ccc2OCC(=O)N2CCN(Cc3ccc(F)cc3)C[C@H]2C)c(=O)c1=O
InChIKey: OWMGOMSSWLIZMB-OAHLLOKOSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6I4C9
Assay: Binding affinity at rat CCR1
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 500.96, ALogP 2.97, HBA 7, HBD 2, PSA 90.98, QED 0.46
Compound (SMILES): C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Cl)cc1Nc1c(N)c(=O)c1=O
InChIKey: SVZACGGDLRYGPX-CQSZACIVSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6I4C9
Assay: Binding affinity at rat CCR1
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 486.93, ALogP 2.51, HBA 7, HBD 2, PSA 104.97, QED 0.49
Compound (SMILES): C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Cl)cc1Nc1c(NCCO)c(=O)c1=O
InChIKey: QFUOOSDIBULPDT-MRXNPFEDSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6I4C9
Assay: Binding affinity at rat CCR1
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 530.98, ALogP 2.33, HBA 8, HBD 3, PSA 111.21, QED 0.34
Compound (SMILES): C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Cl)cc1Nc1c(NCCN)c(=O)c1=O
InChIKey: UJKOQKDKEVRFHE-MRXNPFEDSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6I4C9
Assay: Binding affinity at rat CCR1
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 530, ALogP 2.3, HBA 8, HBD 3, PSA 117, QED 0.34
Compound (SMILES): C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Cl)cc1Nc1c(NCCN2CCOCC2)c(=O)c1=O
InChIKey: PDPPVAWOMSYKMX-HXUWFJFHSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6I4C9
Assay: Binding affinity at rat CCR1
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 600.09, ALogP 2.67, HBA 9, HBD 2, PSA 103.45, QED 0.32
Compound (SMILES): C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Cl)cc1Nc1c(NCCN2CCNCC2)c(=O)c1=O
InChIKey: NJIUIOIOXNZKIA-HXUWFJFHSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6I4C9
Assay: Binding affinity at rat CCR1
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 599.11, ALogP 2.25, HBA 9, HBD 3, PSA 106.25, QED 0.29
Compound (SMILES): C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Cl)cc1Nc1c(NCc2cccnc2)c(=O)c1=O
InChIKey: CYGAJNKOYQUXNL-LJQANCHMSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6I4C9
Assay: Binding affinity at rat CCR1
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 578.04, ALogP 3.94, HBA 8, HBD 2, PSA 103.87, QED 0.27
Compound (SMILES): C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Cl)cc1NC(N)=O
InChIKey: XQYASZNUFDVMFH-CQSZACIVSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of human wild type CCR1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 434.9, ALogP 3.08, HBA 4, HBD 2, PSA 87.9, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CN(CC(=O)O)S(=O)(=O)c2ccc(Oc3ccccc3)cc2)cc1
InChIKey: XALJTPOAALNLJP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 by stopped-flow CO2 hydrase assay
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 547.61, ALogP 1.56, HBA 7, HBD 3, PSA 173.17, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CN(CC(=O)O)S(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIKey: YTJNSUHDNZWJPI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 by stopped-flow CO2 hydrase assay
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 531.61, ALogP 1.44, HBA 6, HBD 3, PSA 163.94, QED 0.34
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NO)CC(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: QSOYTCHABFMDFV-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 500.56, ALogP -0.8, HBA 8, HBD 4, PSA 185.2, QED 0.23
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CN(CC(=O)NO)S(=O)(=O)c2ccc(Oc3ccccc3)cc2)cc1
InChIKey: HFLSBITWFGZVGL-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 562.63, ALogP 0.98, HBA 8, HBD 4, PSA 185.2, QED 0.19
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CN(CC(=O)NO)S(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIKey: LQNSDZTXHZUYKJ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 546.63, ALogP 0.86, HBA 7, HBD 4, PSA 175.97, QED 0.2
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CN(CC(=O)NO)Cc2ccccc2)cc1
InChIKey: IIOCRGOBAHXAAI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 by stopped-flow CO2 hydrase assay
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 420.49, ALogP 0, HBA 6, HBD 4, PSA 141.83, QED 0.31
Compound (SMILES): O=C(O)c1cccc(C2=C(c3cc(Cl)ccc3OCc3ccc(F)cc3F)CCC2)n1
InChIKey: PFODPHDNBFSMOX-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 441.86, ALogP 6.39, HBA 3, HBD 1, PSA 59.42, QED 0.48
Compound (SMILES): CCN(CC)C(=O)[C@]1(c2cccs2)C[C@@H]1CN.Cl
InChIKey: FLLURJXYRWMZSP-HTMVYDOJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]5-HT uptake at DA transporter in Wistar rat synaptosomes
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 252.38, ALogP 1.83, HBA 3, HBD 1, PSA 46.33, QED 0.87
Compound (SMILES): C=CCN=C=S
InChIKey: ZOJBYZNEUISWFT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 channel expressed in HEK293 cells assessed as calcium influx measured at every 1 second for 60 seconds by fluorescence analysis
Measurement: EC50 = 5813 nM (pChEMBL 5.239999771118164)
Descriptors: MW 99.16, ALogP 1.28, HBA 2, HBD 0, PSA 12.36, QED 0.29
Compound (SMILES): CC1CCN(C(=O)CC#N)CC1N(C)c1ncnc2[nH]ccc12
InChIKey: UJLAWZDWDVHWOW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PIM3
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 312.38, ALogP 1.54, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
InChIKey: BBAWEDCPNXPBQM-GDEBMMAJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 679.86, ALogP 2.45, HBA 8, HBD 4, PSA 179.56, QED 0.23
Compound (SMILES): CC(C)(C)[C@H]1CC[C@H](N(C(=O)Nc2ccc(OC(F)(F)F)cc2)C2CCc3cc(C(=O)NCCC(=O)O)ccc32)CC1
InChIKey: KNMAVSXEMFMOGI-WHJHLYOLSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human glucagon receptor transfected in CHO cells assessed as inhibition of glucagon-induced cAMP accumulation
Measurement: IC50 = 489 nM (pChEMBL 6.309999942779541)
Descriptors: MW 589.66, ALogP 6.92, HBA 4, HBD 3, PSA 107.97, QED 0.31
Compound (SMILES): CC(C)(C)[C@H]1CC[C@H](N(C(=O)Nc2ccc(OC(F)(F)F)cc2)C2CCc3cc(C(=O)Nc4nn[nH]n4)ccc32)CC1
InChIKey: NPMZBYQQJWHAEW-YPPWXEPUSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Antagonist activity at human GIP receptor transfected in CHO cells assessed as inhibition of glucagon-induced cAMP accumulation
Measurement: IC50 = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 585.63, ALogP 6.48, HBA 6, HBD 3, PSA 125.13, QED 0.3
Compound (SMILES): CC(C)(C)[C@H]1CC[C@@H](N(C(=O)Nc2ccc(OC(F)(F)F)cc2)C2CCc3cc(C(=O)Nc4nn[nH]n4)ccc32)CC1
InChIKey: NPMZBYQQJWHAEW-KQFGUURLSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Antagonist activity at human GIP receptor transfected in CHO cells assessed as inhibition of glucagon-induced cAMP accumulation
Measurement: IC50 = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 585.63, ALogP 6.48, HBA 6, HBD 3, PSA 125.13, QED 0.3
Compound (SMILES): CC(C)(C)[C@H]1CC[C@H](N(C(=O)Nc2ccc(OC(F)(F)F)cc2)C2CCCc3cc(C(=O)NCCC(=O)O)ccc32)CC1
InChIKey: VOSMSHCJSJBJOD-KSWCRKJXSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Antagonist activity at human GIP receptor transfected in CHO cells assessed as inhibition of glucagon-induced cAMP accumulation
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 603.68, ALogP 7.31, HBA 4, HBD 3, PSA 107.97, QED 0.29
Compound (SMILES): CC(C)(C)[C@H]1CC[C@H](N(C(=O)Nc2ccc(OC(F)(F)F)cc2)C2CCCc3cc(C(=O)Nc4nn[nH]n4)ccc32)CC1
InChIKey: CHYPABFSTPTACZ-DUNBPCILSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Antagonist activity at human GIP receptor transfected in CHO cells assessed as inhibition of glucagon-induced cAMP accumulation
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 599.66, ALogP 6.87, HBA 6, HBD 3, PSA 125.13, QED 0.28
Compound (SMILES): CC(C)(C)[C@H]1CC[C@H](N(C(=O)Nc2ccc(OC(F)(F)F)cc2)C2CCOc3cc(C(=O)NCCC(=O)O)ccc32)CC1
InChIKey: QCXYVMFKAJYFNH-DUNBPCILSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Antagonist activity at human GIP receptor transfected in CHO cells assessed as inhibition of glucagon-induced cAMP accumulation
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 605.65, ALogP 6.75, HBA 5, HBD 3, PSA 117.2, QED 0.31
Compound (SMILES): CC(C)(C)[C@H]1CC[C@H](N(C(=O)Nc2ccc(OC(F)(F)F)cc2)C2CCOc3cc(C(=O)Nc4nn[nH]n4)ccc32)CC1
InChIKey: XTOBAVZIBVVXLS-VTVZGJJZSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Antagonist activity at human GIP receptor transfected in CHO cells assessed as inhibition of glucagon-induced cAMP accumulation
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 601.63, ALogP 6.31, HBA 7, HBD 3, PSA 134.36, QED 0.3
Compound (SMILES): OC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO
InChIKey: WHGYBXFWUBPSRW-FOUAGVGXSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1134.99
Compound (SMILES): C[C@@H]1N=C(c2ccccc2)c2ccccc2NC1=O
InChIKey: QFCQGJLUYWNOAC-NSHDSACASA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human KDAC8 after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 250.3, ALogP 2.86, HBA 2, HBD 1, PSA 41.46, QED 0.83
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2CC[C@@H](S)C2)cc1
InChIKey: BLIQFUCBRCDFAI-CYBMUJFWSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP9
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 311.43, ALogP 1.78, HBA 4, HBD 1, PSA 46.61, QED 0.68
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2CCCC(S)C2)cc1
InChIKey: NVJUVGMOOGFJLZ-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP9
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 325.46, ALogP 2.17, HBA 4, HBD 1, PSA 46.61, QED 0.68
Compound (SMILES): C=CCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c(C)cc(O)cc1C)NCC=C
InChIKey: LRLJIVMILJUGBU-ZYADHFCISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Antagonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of deltorphin 2-induced effect on muscle contractions
Measurement: Kd = 741.31 nM (pChEMBL 6.130000114440918)
Descriptors: MW 679.86, ALogP 3.44, HBA 6, HBD 5, PSA 139.87, QED 0.14
Compound (SMILES): C=CCN[C@@H](Cc1c(C)cc(O)cc1C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: PBEKHMJUJBBTHM-YRCZKMHPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically evoked muscle contractions
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 639.8, ALogP 2.63, HBA 6, HBD 5, PSA 153.86, QED 0.16
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: GQKWRERWSHSLFH-MCEBTLFFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor in human SHSY5Y cells
Measurement: Ki = 0.059 nM (pChEMBL 10.229999542236328)
Descriptors: MW 638.77, ALogP 2.29, HBA 6, HBD 6, PSA 183.64, QED 0.14
Compound (SMILES): C=CCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c(C)cc(O)cc1C)NCC=C
InChIKey: ILJAICMRHMTKBM-ZQWQDMLBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Antagonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of deltorphin 2-induced effect on muscle contractions
Measurement: Kd = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 718.9, ALogP 3.93, HBA 6, HBD 6, PSA 155.66, QED 0.09
Compound (SMILES): C=CCN[C@@H](Cc1c(C)cc(O)cc1C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NPLKRVKGYGQWKN-BBACVFHCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Antagonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of deltorphin 2-induced effect on muscle contractions
Measurement: Kd = 47.86 nM (pChEMBL 7.320000171661377)
Descriptors: MW 678.83, ALogP 3.11, HBA 6, HBD 6, PSA 169.65, QED 0.11
Compound (SMILES): C=CCN[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCCNC(=O)[C@H](Cc1ccc(O)cc1)NCC=C
InChIKey: LRTMETRSFGLQOB-NSOVKSMOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Antagonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of deltorphin 2-induced effect on muscle contractions
Measurement: Kd = 147.91 nM (pChEMBL 6.829999923706055)
Descriptors: MW 522.69, ALogP 2.96, HBA 6, HBD 6, PSA 122.72, QED 0.12
Compound (SMILES): C=CCN[C@@H](Cc1c(C)cc(O)cc1C)C(=O)N(CCC)c1cnc(N(CCC)C(=O)[C@H](Cc2c(C)cc(O)cc2C)NCC=C)c(=O)[nH]1
InChIKey: NWDZARLHJWJMPM-LQJZCPKCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Antagonist activity at mu opioid receptor in Hartley guinea pig intestine assessed as inhibition of DAMGO-induced effect on myenteric plexus longitudinal muscle contractions
Measurement: Kd = 67.61 nM (pChEMBL 7.170000076293945)
Descriptors: MW 672.87, ALogP 4.67, HBA 8, HBD 5, PSA 150.89, QED 0.12
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1O
InChIKey: GZSOSUNBTXMUFQ-YFAPSIMESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 608.55, ALogP -1.09, HBA 15, HBD 8, PSA 238.2, QED 0.16
Compound (SMILES): Nc1nc(=O)[nH]cc1F
InChIKey: XRECTZIEBJDKEO-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 129.09, ALogP -0.51, HBA 3, HBD 2, PSA 71.77, QED 0.5
Compound (SMILES): COc1ccc(C2CN(C)Cc3cc(OCCCN4CCC(F)CC4)ccc32)cc1
InChIKey: AHOJZWPBIHIALS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity at human SERT
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 412.55, ALogP 4.48, HBA 4, HBD 0, PSA 24.94, QED 0.63
Compound (SMILES): CN(C)CCOc1nc(-c2ccccc2)nc2c1oc1ccccc12
InChIKey: SWFVWROOFHMFAB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 333.39, ALogP 3.98, HBA 5, HBD 0, PSA 51.39, QED 0.55
Compound (SMILES): CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O
InChIKey: PJVWKTKQMONHTI-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 308.33, ALogP 3.61, HBA 4, HBD 1, PSA 67.51, QED 0.75
Compound (SMILES): CC(=O)CC(c1ccc([N+](=O)[O-])cc1)c1c(O)c2ccccc2oc1=O
InChIKey: VABCILAOYCMVPS-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.33, ALogP 3.52, HBA 6, HBD 1, PSA 110.65, QED 0.43
Compound (SMILES): O=c1oc2ccccc2c(O)c1Cc1c(O)c2ccccc2oc1=O
InChIKey: DOBMPNYZJYQDGZ-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 336.3, ALogP 2.9, HBA 6, HBD 2, PSA 100.88, QED 0.55
Compound (SMILES): COc1ccc([C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)[C@H](O)[C@H](C(=O)N(C)C)[C@H]3c2ccccc2)cc1
InChIKey: DAPAQENNNINUPW-IDAMAFBJSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of eIF4A1 in human MDA-MB-231 cells assessed as inhibition of cellular-translation incubated for 4 hrs by specific tandem sequence motif repeat GGCGGC in 5'- UTR containing luciferase reporter gene assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 505.57, ALogP 3.05, HBA 7, HBD 2, PSA 97.69, QED 0.53
Compound (SMILES): CC1(C)O[C@@H]2[C@@H](CO[C@@]3(CNC(=S)NCCc4ccc(S(N)(=O)=O)cc4)OC(C)(C)O[C@@H]23)O1
InChIKey: QLBNWGYCFZRBTF-VWXURSGXSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 after 15 mins by CO2 hydration stopped flow assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 501.63, ALogP 0.74, HBA 8, HBD 3, PSA 130.37, QED 0.48
Compound (SMILES): CC1(C)O[C@@H]2[C@@H](CO[C@@]3(CNC(=S)Nc4ccc(S(N)(=O)=O)cc4)OC(C)(C)O[C@@H]23)O1
InChIKey: OKQRJNSDZLFCKE-CUYVQJCZSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 after 15 mins by CO2 hydration stopped flow assay
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 473.57, ALogP 1.02, HBA 8, HBD 3, PSA 130.37, QED 0.54
Compound (SMILES): CC1(C)O[C@@H]2[C@@H](CO[C@@]3(CNC(=S)Nc4cccc(S(N)(=O)=O)c4)OC(C)(C)O[C@@H]23)O1
InChIKey: FZBBHBCZJLNRCC-CUYVQJCZSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 after 15 mins by CO2 hydration stopped flow assay
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 473.57, ALogP 1.02, HBA 8, HBD 3, PSA 130.37, QED 0.54
Compound (SMILES): CC1(C)O[C@@H]2[C@@H](CO[C@@]3(CNC(=S)Nc4ccc(S(N)(=O)=O)cc4Cl)OC(C)(C)O[C@@H]23)O1
InChIKey: JRTAARITAXOAAO-CUYVQJCZSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 after 15 mins by CO2 hydration stopped flow assay
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 508.02, ALogP 1.67, HBA 8, HBD 3, PSA 130.37, QED 0.52
Compound (SMILES): CC1(C)O[C@@H]2[C@@H](CO[C@@]3(CNC(=S)Nc4ccc(S(N)(=O)=O)cc4F)OC(C)(C)O[C@@H]23)O1
InChIKey: CLNZVLYLUNHHJW-CUYVQJCZSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 after 15 mins by CO2 hydration stopped flow assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 491.56, ALogP 1.16, HBA 8, HBD 3, PSA 130.37, QED 0.53
Compound (SMILES): CC1(C)O[C@@H]2[C@@H](CO[C@@]3(CNC(=S)Nc4ccc(S(=O)(=O)NCc5ccc(S(N)(=O)=O)cc5)cc4F)OC(C)(C)O[C@@H]23)O1
InChIKey: LEWGDIPTXPUENR-CQAGSAPUSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 after 15 mins by CO2 hydration stopped flow assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 660.77, ALogP 1.64, HBA 10, HBD 4, PSA 176.54, QED 0.3
Compound (SMILES): CC1(C)O[C@@H]2[C@@H](CO[C@@]3(CNC(=S)Nc4ccc(S(=O)(=O)Nc5nnc(S(N)(=O)=O)s5)cc4F)OC(C)(C)O[C@@H]23)O1
InChIKey: BTMYCYUSKNWPJE-MBIULKOWSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant CA7 after 15 mins by CO2 hydration stopped flow assay
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 654.75, ALogP 0.81, HBA 13, HBD 4, PSA 202.32, QED 0.31
Compound (SMILES): C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C(C)(C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: LBZMGFMIRYMDNB-ZJXZEEHCSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Mus musculus
UniProt: P35377
Assay: Antagonist activity at NOP receptor in Swiss mouse vas deferens by [35S]GTP-gamma-S binding assay
Measurement: Kd = 34.67 nM (pChEMBL 7.460000038146973)
Descriptors: MW 1922.24