lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1c(-c2ccoc2)ccc(NS(=O)(=O)c2ccc(F)cc2)c1C(=O)O
InChIKey: HCVSSQYRQFCKIO-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in presence of 40 mg/ml HSA
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 391.38, ALogP 3.59, HBA 5, HBD 2, PSA 105.84, QED 0.67
Compound (SMILES): COc1c(-c2ccoc2)ccc(NS(=O)(=O)c2ccc(F)cc2Br)c1C(=O)O
InChIKey: ZIVNAJURFUWIOI-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in presence of 40 mg/ml HSA
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 470.27, ALogP 4.36, HBA 5, HBD 2, PSA 105.84, QED 0.55
Compound (SMILES): COc1c(-c2ccco2)ccc(NS(=O)(=O)c2ccc(F)cc2Br)c1C(=O)O
InChIKey: DMALPJCZFOKXGO-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in presence of 40 mg/ml HSA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 470.27, ALogP 4.36, HBA 5, HBD 2, PSA 105.84, QED 0.55
Compound (SMILES): COc1c(-c2c[nH]cn2)ccc(NS(=O)(=O)c2ccc(F)cc2Br)c1C(=O)O
InChIKey: XRCWLPZDFKGZCV-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in presence of 40 mg/ml HSA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 470.28, ALogP 3.49, HBA 5, HBD 3, PSA 121.38, QED 0.51
Compound (SMILES): COc1c(-c2cn[nH]c2)ccc(NS(=O)(=O)c2ccc(F)cc2)c1C(=O)O
InChIKey: APQZTVXXAJMOKS-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in presence of 40 mg/ml HSA
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 391.38, ALogP 2.72, HBA 5, HBD 3, PSA 121.38, QED 0.59
Compound (SMILES): CCc1ccc(NS(=O)(=O)c2ccc(F)cc2)c(C(=O)O)c1Cl
InChIKey: BVUIAHCNMNDNRH-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in presence of 40 mg/ml HSA
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 357.79, ALogP 3.54, HBA 3, HBD 2, PSA 83.47, QED 0.86
Compound (SMILES): CCc1ccc(NS(=O)(=O)c2ccc(F)cc2)c(C(=O)O)c1
InChIKey: IBLGBZOCZNWAQZ-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in presence of 40 mg/ml HSA
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 323.35, ALogP 2.89, HBA 3, HBD 2, PSA 83.47, QED 0.89
Compound (SMILES): CCOc1c(CC)ccc(NS(=O)(=O)c2ccc(F)cc2)c1C(=O)O
InChIKey: JGGAEBBDBSPMTR-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in presence of 40 mg/ml HSA
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 367.4, ALogP 3.29, HBA 4, HBD 2, PSA 92.7, QED 0.78
Compound (SMILES): CCc1ccc(NS(=O)(=O)c2ccc(F)cc2)c(C(=O)O)c1OCCN
InChIKey: YLNWNNUWISTBAA-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in presence of 40 mg/ml HSA
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 382.41, ALogP 2.22, HBA 5, HBD 3, PSA 118.72, QED 0.64
Compound (SMILES): CCc1ccc(NS(=O)(=O)c2ccc(F)cc2)c(C(=O)O)c1OCC(=O)O
InChIKey: WJXABXZRNKBCSN-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in presence of 40 mg/ml HSA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 397.38, ALogP 2.35, HBA 5, HBD 3, PSA 130, QED 0.62
Compound (SMILES): CCCc1ccccc1S(=O)(=O)Nc1ccc(CC)c(OCCN)c1C(=O)O
InChIKey: HEEDCOFEALNFPX-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in presence of 40 mg/ml HSA
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 406.5, ALogP 3.04, HBA 5, HBD 3, PSA 118.72, QED 0.56
Compound (SMILES): CCc1ccc(NS(=O)(=O)c2ccccn2)c(C(=O)O)c1C
InChIKey: GSFILEPNYNVWFU-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in presence of 40 mg/ml HSA
Measurement: IC50 = 555 nM (pChEMBL 6.260000228881836)
Descriptors: MW 320.37, ALogP 2.45, HBA 4, HBD 2, PSA 96.36, QED 0.88
Compound (SMILES): CCc1ccc(NS(=O)(=O)c2ccc(F)cc2CCCN(CC)CC)c(C(=O)O)c1OCCN
InChIKey: JEAAJQWFRRNNSA-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in presence of 40 mg/ml HSA
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 495.62, ALogP 3.5, HBA 6, HBD 3, PSA 121.96, QED 0.37
Compound (SMILES): CCc1ccc(NS(=O)(=O)c2ccccc2NCCCCN(C)C)c(C(=O)O)c1OC
InChIKey: CPMUKIGPVJDDAC-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in presence of 40 mg/ml HSA
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 449.57, ALogP 3.51, HBA 6, HBD 3, PSA 107.97, QED 0.43
Compound (SMILES): CCc1ccc(NS(=O)(=O)c2ccccc2NCCCN2CCCCC2C)c(C(=O)O)c1OC
InChIKey: DWPRZEQNQFZDNF-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in presence of 40 mg/ml HSA
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 489.64, ALogP 4.43, HBA 6, HBD 3, PSA 107.97, QED 0.4
Compound (SMILES): CCc1ccc(NS(=O)(=O)c2ccccc2NCCC2CCCN2C)c(C(=O)O)c1OC
InChIKey: HWYFGXPGWZCSJI-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in presence of 40 mg/ml HSA
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 461.58, ALogP 3.65, HBA 6, HBD 3, PSA 107.97, QED 0.5
Compound (SMILES): CCc1ccc(NS(=O)(=O)c2ccc(F)cc2/C=C\CN(CC)CC)c(C(=O)O)c1OC
InChIKey: XYHFJZWTQBHHSK-HJWRWDBZSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in presence of 40 mg/ml HSA
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 464.56, ALogP 4.25, HBA 5, HBD 2, PSA 95.94, QED 0.52
Compound (SMILES): COc1c(-c2ccoc2)ccc(NS(=O)(=O)c2ccc(F)cc2NCCCN(C)C)c1C(=O)O
InChIKey: QYOPBLQYJFPVIF-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in presence of 40 mg/ml HSA
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 491.54, ALogP 3.96, HBA 7, HBD 3, PSA 121.11, QED 0.34
Compound (SMILES): CCN(CC)C/C=C\c1cc(F)ccc1S(=O)(=O)Nc1ccc(-c2ccoc2)c(OC)c1C(=O)O
InChIKey: XZRXFLFNOOIQFH-SREVYHEPSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in presence of 40 mg/ml HSA
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 502.56, ALogP 4.95, HBA 6, HBD 2, PSA 109.08, QED 0.38
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@@H](N)[C@@H](C)c2c(C)cc(O)cc2C)CC1
InChIKey: PFMOTJNRKNDBQA-DFBJGRDBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H] DAMGO from rat mu opioid receptor transfected in HN9.10 cells
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 437.58, ALogP 3.87, HBA 4, HBD 2, PSA 86.87, QED 0.72
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@@H](N)[C@H](C)c2c(C)cc(O)cc2C)CC1
InChIKey: PFMOTJNRKNDBQA-CLOONOSVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H] DAMGO from rat mu opioid receptor transfected in HN9.10 cells
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 437.58, ALogP 3.87, HBA 4, HBD 2, PSA 86.87, QED 0.72
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1
InChIKey: FIPCIYDRSVLYIF-QHCPKHFHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H] DAMGO from rat mu opioid receptor transfected in HN9.10 cells
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 423.56, ALogP 3.31, HBA 4, HBD 2, PSA 86.87, QED 0.75
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@@H](N)Cc2ccc(O)cc2)CC1
InChIKey: IJUURASWKIGTEL-NRFANRHFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H] DAMGO from rat mu opioid receptor transfected in HN9.10 cells
Measurement: Ki = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 395.5, ALogP 2.7, HBA 4, HBD 2, PSA 86.87, QED 0.79
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@@H](N)Cc2ccccc2)CC1
InChIKey: GQARBTXKMGQGGN-NRFANRHFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H] DAMGO from rat mu opioid receptor transfected in HN9.10 cells
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 379.5, ALogP 2.99, HBA 3, HBD 1, PSA 66.64, QED 0.84
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@@H](N)Cc2cscn2)CC1
InChIKey: BUGGIRZGOMYNEU-SFHVURJKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H] DAMGO from rat mu opioid receptor transfected in HN9.10 cells
Measurement: Ki = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 386.52, ALogP 2.45, HBA 5, HBD 1, PSA 79.53, QED 0.83
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@@H](N)Cc2csc3ccccc23)CC1
InChIKey: BGCRLWZEKQHZFB-QFIPXVFZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H] DAMGO from rat mu opioid receptor transfected in HN9.10 cells
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 435.59, ALogP 4.21, HBA 4, HBD 1, PSA 66.64, QED 0.63
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@@H](N)Cc2ccc3ccccc3c2)CC1
InChIKey: AFTDOBSJNHHDAP-VWLOTQADSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H] DAMGO from rat mu opioid receptor transfected in HN9.10 cells
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 429.56, ALogP 4.14, HBA 3, HBD 1, PSA 66.64, QED 0.64
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@@H](N)C(c2ccccc2)c2ccccc2)CC1
InChIKey: GWGNHAAYLSFCPG-NDEPHWFRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H] DAMGO from rat mu opioid receptor transfected in HN9.10 cells
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 455.6, ALogP 4.58, HBA 3, HBD 1, PSA 66.64, QED 0.57
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)CC(N)c2ccc(Cl)cc2)CC1
InChIKey: RTWWFKMLFAMEJB-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H] DAMGO from rat mu opioid receptor transfected in HN9.10 cells
Measurement: Ki = 990 nM (pChEMBL 6)
Descriptors: MW 413.95, ALogP 4.16, HBA 3, HBD 1, PSA 66.64, QED 0.77
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)CC(N)c2ccc(C)cc2)CC1
InChIKey: AEKPGIOXTWFYQA-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H] DAMGO from rat mu opioid receptor transfected in HN9.10 cells
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 393.53, ALogP 3.82, HBA 3, HBD 1, PSA 66.64, QED 0.81
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)CC(N)c2ccc(OC)cc2)CC1
InChIKey: QCXLPRYYFORIOD-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H] DAMGO from rat mu opioid receptor transfected in HN9.10 cells
Measurement: Ki = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 409.53, ALogP 3.52, HBA 4, HBD 1, PSA 75.87, QED 0.76
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)CCc2cccc(Br)c2)CC1
InChIKey: SQDQMRFDYRZVKK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H] DAMGO from rat mu opioid receptor transfected in HN9.10 cells
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 443.39, ALogP 4.82, HBA 2, HBD 0, PSA 40.62, QED 0.64
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)CCc2ccc(OC)c(Cl)c2)CC1
InChIKey: MDMFCHIVVINCMF-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H] DAMGO from rat mu opioid receptor transfected in HN9.10 cells
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 428.96, ALogP 4.72, HBA 3, HBD 0, PSA 49.85, QED 0.64
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@@H](N)C2Cc3ccccc3C2)CC1
InChIKey: MCZRVQBLWAUNOI-DEOSSOPVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H] DAMGO from rat mu opioid receptor transfected in HN9.10 cells
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 405.54, ALogP 3.16, HBA 3, HBD 1, PSA 66.64, QED 0.83
Compound (SMILES): COc1cc(/C=C2/SC(=S)NC2=O)ccc1OCc1ccccc1
InChIKey: PNLIGOAITMKOBJ-MHWRWJLKSA-N
Target: CDGSH iron-sulfur domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ45
Assay: Displacement of [3H]rosiglitazone from recombinant human C-terminal His-tagged MitoNEET cytosolic domain (32 to 108 residues) expressed in Escherichia coli BL21 by scintillation proximity assay
Measurement: IC50 = 770.1 nM (pChEMBL 6.110000133514404)
Descriptors: MW 357.46, ALogP 3.76, HBA 5, HBD 1, PSA 47.56, QED 0.65
Compound (SMILES): O=C(O)CCN1C(=O)/C(=C\c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)SC1=S
InChIKey: NELDZQRTYVKUHA-LFVJCYFKSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immunodeficiency Virus Fusion Inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1991, AID434967]
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 505.62, ALogP 5.52, HBA 6, HBD 1, PSA 76.07, QED 0.29
Compound (SMILES): COc1c(N2CC[C@@H](CN)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIKey: LEZKBUPOVDJOKP-JTQLQIEISA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase assessed as supercoiling activity by fluorescence assay relative to control
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 375.4, ALogP 1.97, HBA 6, HBD 2, PSA 97.79, QED 0.83
Compound (SMILES): COc1cc(/C=C2/SC(=O)NC2=O)cc(OC)c1O
InChIKey: ZCHBFHCAGSBARE-WEVVVXLNSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 281.29, ALogP 1.73, HBA 6, HBD 2, PSA 84.86, QED 0.82
Compound (SMILES): O=C(NCc1ccc(N2[C@@H]3CCC[C@H]2CC3)c(C(F)(F)F)c1)Nc1cccc2[nH]ncc12
InChIKey: DCSZKXVLNDMKDL-IYBDPMFKSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to adenosine A3 receptor
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 443.47, ALogP 5.42, HBA 3, HBD 3, PSA 73.05, QED 0.5
Compound (SMILES): COC(=O)[C@@H]1C[C@H](S)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: NGNBKFTYZQINBO-CEFSSPBYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Activity at human kappa opioid receptor expressed in HEK293 cells as intracellular calcium mobilization
Measurement: EC50 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 406.5, ALogP 3.37, HBA 7, HBD 1, PSA 82.81, QED 0.6
Compound (SMILES): COC(=O)[C@@H]1C[C@@H](SC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: SIUXIXPAKGOVLQ-KWMFLVSKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Activity at human kappa opioid receptor expressed in HEK293 cells as intracellular calcium mobilization
Measurement: EC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 448.54, ALogP 3.72, HBA 8, HBD 0, PSA 99.88, QED 0.65
Compound (SMILES): COC(=O)[C@@H]1C[C@@H](S)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: NGNBKFTYZQINBO-ZNKMMSAYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Activity at human kappa opioid receptor expressed in HEK293 cells as intracellular calcium mobilization
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 406.5, ALogP 3.37, HBA 7, HBD 1, PSA 82.81, QED 0.6
Compound (SMILES): N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(Cl)ccc1F
InChIKey: MUMFFVRFHUQYEC-LLVKDONJSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9 activity
Measurement: IC50 = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 405.78, ALogP 2.39, HBA 5, HBD 1, PSA 77.04, QED 0.79
Compound (SMILES): Cc1cc(-n2ccnc2)cc2[nH]c(-c3c(NCC(O)c4cccc(F)c4)cc[nH]c3=O)nc12
InChIKey: XMRDJZYWIDOPTO-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 444.47, ALogP 3.7, HBA 6, HBD 4, PSA 111.62, QED 0.32
Compound (SMILES): Cc1cc(-n2ccnc2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: WASNZPFVELUKFM-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Concentration required to inhibit Cytochrome P450 1A2 in vitro by 50%
Measurement: IC50 < 18 nM (pChEMBL 7.744999885559082)
Descriptors: MW 460.93, ALogP 4.21, HBA 6, HBD 4, PSA 111.62, QED 0.3
Compound (SMILES): Cc1cc(-n2ccnc2)cc2[nH]c(-c3c(NCC(O)c4cccc(C#N)c4)cc[nH]c3=O)nc12
InChIKey: CUIKHKQELSFEHB-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R expressed in Sal cells
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 451.49, ALogP 3.43, HBA 7, HBD 4, PSA 135.41, QED 0.31
Compound (SMILES): Cc1cc(-n2ccnc2)cc2[nH]c(-c3c(NCC(O)c4cccc(NS(C)(=O)=O)c4)cc[nH]c3=O)nc12
InChIKey: ITOBIOBRLRLTTQ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R expressed in Sal cells
Measurement: IC50 = 3630 nM (pChEMBL 5.440000057220459)
Descriptors: MW 519.59, ALogP 2.93, HBA 8, HBD 5, PSA 157.79, QED 0.21
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3OCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIKey: QERAYFKUUJKNBZ-TURAVAODSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor in human A549 cells assessed as inhibition of corticoid-induced GRE-linked luciferase reporter gene activity
Measurement: IC50 = 86.5 nM (pChEMBL 7.059999942779541)
Descriptors: MW 431.58, ALogP 4.4, HBA 4, HBD 1, PSA 49.77, QED 0.71
Compound (SMILES): Cc1cccc(C(O)CNc2cc[nH]c(=O)c2-c2nc3c(C)cc(-n4ccnc4)cc3[nH]2)c1
InChIKey: CECGELAIBOUHKM-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R expressed in Sal cells
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 440.51, ALogP 3.87, HBA 6, HBD 4, PSA 111.62, QED 0.32
Compound (SMILES): Cc1cc(-n2ccnc2)cc2[nH]c(-c3c(NCC(O)c4cccc(C(F)(F)F)c4)cc[nH]c3=O)nc12
InChIKey: IOGLBSDFFVZJBQ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R expressed in Sal cells
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 494.48, ALogP 4.58, HBA 6, HBD 4, PSA 111.62, QED 0.28
Compound (SMILES): COc1cccc(C(O)CNc2cc[nH]c(=O)c2-c2nc3c(C)cc(-n4ccnc4)cc3[nH]2)c1
InChIKey: PQCIBFPSJBDHRR-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R expressed in Sal cells
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 456.51, ALogP 3.57, HBA 7, HBD 4, PSA 120.85, QED 0.3
Compound (SMILES): Cc1ccc(C(O)CNc2cc[nH]c(=O)c2-c2nc3c(C)cc(-n4ccnc4)cc3[nH]2)cc1
InChIKey: RWCLQKOEQQUIAH-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R expressed in Sal cells
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 440.51, ALogP 3.87, HBA 6, HBD 4, PSA 111.62, QED 0.32
Compound (SMILES): COc1ccc(C(O)CNc2cc[nH]c(=O)c2-c2nc3c(C)cc(-n4ccnc4)cc3[nH]2)cc1
InChIKey: UNYMWSTWKGIIOC-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R expressed in Sal cells
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 456.51, ALogP 3.57, HBA 7, HBD 4, PSA 120.85, QED 0.3
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3OCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIKey: NSPQIIUGJNLGSO-GPVRXJBBSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor in human A549 cells assessed as inhibition of corticoid-induced GRE-linked luciferase reporter gene activity
Measurement: IC50 = 204.3 nM (pChEMBL 6.690000057220459)
Descriptors: MW 417.55, ALogP 4.01, HBA 4, HBD 1, PSA 49.77, QED 0.74
Compound (SMILES): Cc1cc(-n2ccnc2)cc2[nH]c(-c3c(NCC(O)c4ccc(Cl)c(Cl)c4)cc[nH]c3=O)nc12
InChIKey: VGXIUZGPRFKVIU-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R expressed in Sal cells
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 495.37, ALogP 4.86, HBA 6, HBD 4, PSA 111.62, QED 0.27
Compound (SMILES): Cc1cc(-n2ccnc2)cc2[nH]c(-c3c(NCC(O)c4ccc(F)c(Cl)c4)cc[nH]c3=O)nc12
InChIKey: DJEARTUSVWKEAS-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R expressed in Sal cells
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 478.92, ALogP 4.35, HBA 6, HBD 4, PSA 111.62, QED 0.29
Compound (SMILES): COc1ccc(C(O)CNc2cc[nH]c(=O)c2-c2nc3c(C)cc(-n4ccnc4)cc3[nH]2)cc1Cl
InChIKey: ZFWLXTPDKRBCNN-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R expressed in Sal cells
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 490.95, ALogP 4.22, HBA 7, HBD 4, PSA 120.85, QED 0.27
Compound (SMILES): Cc1cc(-n2ccnc2)cc2[nH]c(-c3c(NCC(C)c4cccc(Br)c4)cc[nH]c3=O)nc12
InChIKey: NCWNPKMGACZKLI-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R expressed in Sal cells
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 503.4, ALogP 5.39, HBA 5, HBD 3, PSA 91.39, QED 0.29
Compound (SMILES): Cc1cc(-n2ccnc2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: WASNZPFVELUKFM-HXUWFJFHSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R expressed in Sal cells
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 460.93, ALogP 4.21, HBA 6, HBD 4, PSA 111.62, QED 0.3
Compound (SMILES): Cc1cc(-n2ccnc2)cc2[nH]c(-c3c(NC[C@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: WASNZPFVELUKFM-FQEVSTJZSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 460.93, ALogP 4.21, HBA 6, HBD 4, PSA 111.62, QED 0.3
Compound (SMILES): CN(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CC3CC3)[C@@H]3OCC4=CC(=O)CCC4=C32)cc1
InChIKey: XKWKJRMCRANYBV-LXEMEFDRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor in human A549 cells assessed as inhibition of corticoid-induced GRE-linked luciferase reporter gene activity
Measurement: IC50 = 33.4 nM (pChEMBL 7.480000019073486)
Descriptors: MW 457.61, ALogP 4.79, HBA 4, HBD 1, PSA 49.77, QED 0.65
Compound (SMILES): CN(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CC(F)(F)F)[C@@H]3OCC4=CC(=O)CCC4=C32)cc1
InChIKey: UZRSCKHSQPJWCB-JFAIYWTASA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor in human A549 cells assessed as inhibition of corticoid-induced GRE-linked luciferase reporter gene activity
Measurement: IC50 = 55.5 nM (pChEMBL 7.260000228881836)
Descriptors: MW 485.55, ALogP 4.94, HBA 4, HBD 1, PSA 49.77, QED 0.6
Compound (SMILES): CN(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CC(C)(C)C)[C@@H]3OCC4=CC(=O)CCC4=C32)cc1
InChIKey: ZPIIEVCIDAXTFU-VYULJUTASA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor in human A549 cells assessed as inhibition of corticoid-induced GRE-linked luciferase reporter gene activity
Measurement: IC50 = 166.9 nM (pChEMBL 6.78000020980835)
Descriptors: MW 473.66, ALogP 5.42, HBA 4, HBD 1, PSA 49.77, QED 0.58
Compound (SMILES): CN(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CC(C)(C)O)[C@@H]3OCC4=CC(=O)CCC4=C32)cc1
InChIKey: GLKBGMLFLXJOJR-AAJJWQDLSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor in human A549 cells assessed as inhibition of corticoid-induced GRE-linked luciferase reporter gene activity
Measurement: IC50 = 558 nM (pChEMBL 6.25)
Descriptors: MW 475.63, ALogP 4.15, HBA 5, HBD 2, PSA 70, QED 0.63
Compound (SMILES): COCC#C[C@]1(O)CC[C@H]2[C@@H]3OCC4=CC(=O)CCC4=C3[C@@](C)(c3ccc(N(C)C)cc3)C[C@@]21C
InChIKey: HFQCJPQBQUZNQQ-PAQODBCHSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor in human A549 cells assessed as inhibition of corticoid-induced GRE-linked luciferase reporter gene activity
Measurement: IC50 = 315 nM (pChEMBL 6.5)
Descriptors: MW 475.63, ALogP 4.2, HBA 5, HBD 1, PSA 59, QED 0.66
Compound (SMILES): CN(C)CC#C[C@]1(O)CC[C@H]2[C@@H]3OCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIKey: ZOJNIVLVFGPWTA-LXEMEFDRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor in human A549 cells assessed as inhibition of corticoid-induced GRE-linked luciferase reporter gene activity
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 474.65, ALogP 3.94, HBA 5, HBD 1, PSA 53.01, QED 0.67
Compound (SMILES): CN(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#Cc3ccccc3)[C@@H]3OCC4=CC(=O)CCC4=C32)cc1
InChIKey: UHNDECGZIZKDKD-ZDRBTZMISA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor in human A549 cells assessed as inhibition of corticoid-induced GRE-linked luciferase reporter gene activity
Measurement: IC50 = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 493.65, ALogP 5.42, HBA 4, HBD 1, PSA 49.77, QED 0.57
Compound (SMILES): CN(C)Cc1cc(OCCCN2CCCCC2)ccc1Nc1ncnc2ccccc12
InChIKey: XKJWHIKEQTVYTN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human histamine H3 receptor by GTP gammaS assay
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 419.57, ALogP 4.69, HBA 6, HBD 1, PSA 53.52, QED 0.51
Compound (SMILES): Cc1cc(-n2ccnc2)cc2nc(-c3c(NCc4ccccn4)cc[nH]c3=O)[nH]c12
InChIKey: GLTRPHMPCVLOJS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in microsomes
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 397.44, ALogP 3.42, HBA 6, HBD 3, PSA 104.28, QED 0.42
Compound (SMILES): Cc1cc(-n2ccnc2)cc2[nH]c(-c3c(N[C@H](CO)Cc4ccccc4)cc[nH]c3=O)nc12
InChIKey: QYHQSWFHKDOPJR-SFHVURJKSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in microsomes
Measurement: IC50 < 40 nM (pChEMBL 7.3979997634887695)
Descriptors: MW 440.51, ALogP 3.43, HBA 6, HBD 4, PSA 111.62, QED 0.31
Compound (SMILES): Cc1cc(Br)cc2[nH]c(-c3c(N[C@H](CO)Cc4ccccc4)cc[nH]c3=O)nc12
InChIKey: HHYOQRDAWFAMAJ-INIZCTEOSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in microsomes
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 453.34, ALogP 4, HBA 4, HBD 4, PSA 93.8, QED 0.36
Compound (SMILES): Cc1cc(-c2ccccc2)cc2[nH]c(-c3c(N[C@H](CO)Cc4ccccc4)cc[nH]c3=O)nc12
InChIKey: ULETZFIZUULMSQ-QFIPXVFZSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in microsomes
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 450.54, ALogP 4.91, HBA 4, HBD 4, PSA 93.8, QED 0.28
Compound (SMILES): Cc1cc(-c2ccc(F)cc2)cc2[nH]c(-c3c(N[C@H](CO)Cc4ccccc4)cc[nH]c3=O)nc12
InChIKey: AKIQDXURYNYZSE-QFIPXVFZSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in microsomes
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 468.53, ALogP 5.05, HBA 4, HBD 4, PSA 93.8, QED 0.27
Compound (SMILES): COc1ccc(-c2cc(C)c3nc(-c4c(N[C@H](CO)Cc5ccccc5)cc[nH]c4=O)[nH]c3c2)cc1
InChIKey: OIEZHHIBUVJWBU-QFIPXVFZSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in microsomes
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 480.57, ALogP 4.92, HBA 5, HBD 4, PSA 103.03, QED 0.25
Compound (SMILES): Cc1cccc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: LOYHRPQPVDZCBA-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in microsomes
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 394.86, ALogP 4.03, HBA 4, HBD 4, PSA 93.8, QED 0.41
Compound (SMILES): CNC(=O)c1cc(C)c2nc(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)[nH]c2c1
InChIKey: VNHSWSVUHFYHIZ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in microsomes
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 451.91, ALogP 3.39, HBA 5, HBD 5, PSA 122.9, QED 0.31
Compound (SMILES): Cc1cc(C(=O)N(C)C)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: AENCTNCRKXVXOM-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in microsomes
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 465.94, ALogP 3.73, HBA 5, HBD 4, PSA 114.11, QED 0.35
Compound (SMILES): Cc1cc(C(=O)NC2CC2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: UHIYZXSEOHGEBS-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in microsomes
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 477.95, ALogP 3.92, HBA 5, HBD 5, PSA 122.9, QED 0.28
Compound (SMILES): Cc1cc(C(=O)NC2CCCC2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: VOEZJKBTZPTQLU-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in microsomes
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 506.01, ALogP 4.7, HBA 5, HBD 5, PSA 122.9, QED 0.25
Compound (SMILES): Cc1cc(C(=O)NC2CCCCC2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: AMKPHWUXNDGLHA-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in microsomes
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 520.03, ALogP 5.09, HBA 5, HBD 5, PSA 122.9, QED 0.23
Compound (SMILES): Cc1cc(C2=NCCN2C)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: DJXOQVPIGHGJIJ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in microsomes
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 476.97, ALogP 3.72, HBA 6, HBD 4, PSA 109.4, QED 0.34
Compound (SMILES): Cc1cc(C2=NC(C)CN2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: QQDQTWDEUJPACU-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in microsomes
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 476.97, ALogP 3.76, HBA 6, HBD 5, PSA 118.19, QED 0.29
Compound (SMILES): Cc1cc(C2=NC(C)(C)CN2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: IQSICYGTAPFFKF-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in microsomes
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 491, ALogP 4.15, HBA 6, HBD 5, PSA 118.19, QED 0.28
Compound (SMILES): Cc1cc(C2=NCCCN2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: OPICGPYWGONRDP-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R expressed in recombinant insect cells
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 476.97, ALogP 3.77, HBA 6, HBD 5, PSA 118.19, QED 0.29
Compound (SMILES): CNC(=N)c1cc(C)c2nc(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)[nH]c2c1
InChIKey: WGPYWDLNUPWWNN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in microsomes
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 450.93, ALogP 3.57, HBA 5, HBD 6, PSA 129.68, QED 0.2
Compound (SMILES): O=C(N/N=C/c1c(O)ccc2ccccc12)c1ccncc1
InChIKey: WQSHHAVECQJKLX-YBFXNURJSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild type HIV1 integrase strand transfer activity using 5'-end 32P-labeled linear oligonucleotide as substrate preincubated for 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 291.31, ALogP 2.7, HBA 4, HBD 2, PSA 74.58, QED 0.58
Compound (SMILES): NC(=S)N/N=C/c1ncccc1N
InChIKey: XMYKNCNAZKMVQN-NYYWCZLTSA-N
Target: CDGSH iron-sulfur domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ45
Assay: Displacement of [3H]rosiglitazone from recombinant human C-terminal His-tagged MitoNEET cytosolic domain (32 to 108 residues) expressed in Escherichia coli BL21 by Cheng-Prusoff analysis
Measurement: Ki = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 195.25, ALogP -0.17, HBA 4, HBD 3, PSA 89.32, QED 0.35
Compound (SMILES): Cc1cnc(-c2cc(C)c3nc(-c4c(NCC(O)c5cccc(Cl)c5)cc[nH]c4=O)[nH]c3c2)[nH]1
InChIKey: ZTSJUQOBFLZJMJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in microsomes
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 474.95, ALogP 4.72, HBA 5, HBD 5, PSA 122.48, QED 0.24
Compound (SMILES): CNC(=O)c1cc(-c2ccc(F)cc2)cc(-c2ccc(S(C)(=O)=O)cc2)c1N
InChIKey: PEAZARIFDFJHCX-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant GST-IKKbeta by TR-FRET assay
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 398.46, ALogP 3.51, HBA 4, HBD 2, PSA 89.26, QED 0.66
Compound (SMILES): CNC(=O)c1cc(-c2ccc(F)cc2)cc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)c1N
InChIKey: UZFISAOOMRYRDS-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant GST-IKKbeta by TR-FRET assay
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 453.54, ALogP 3.89, HBA 4, HBD 2, PSA 92.5, QED 0.57
Compound (SMILES): NC(=O)c1cc(-c2ccc(F)cc2)ccc1N
InChIKey: DGBJOLUYPDVPFN-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant GST-IKKbeta by TR-FRET assay
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 230.24, ALogP 2.17, HBA 2, HBD 2, PSA 69.11, QED 0.78
Compound (SMILES): NC(=O)c1cc(-c2ccc(F)cc2)cc(-c2ccncc2)c1N
InChIKey: INRJBVLMKPWSHK-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant GST-IKKbeta by TR-FRET assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 307.33, ALogP 3.24, HBA 3, HBD 2, PSA 82, QED 0.73
Compound (SMILES): NC(=O)c1cc(-c2ccc(F)cc2)cc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)c1N
InChIKey: BCCAUXVIGOFAIG-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant GST-IKKbeta by TR-FRET assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 439.51, ALogP 3.63, HBA 4, HBD 2, PSA 106.49, QED 0.59
Compound (SMILES): OCc1cc([C@@H](O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: GIIZNNXWQWCKIB-VWLOTQADSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): NC(=O)c1cc(-c2ccc(F)cc2)cc(-c2ccc(S(N)(=O)=O)cc2)c1N
InChIKey: JQFFORXNDDEBAU-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of human recombinant FLAG-IKKepsilon by TR-FRET assay
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 385.42, ALogP 2.49, HBA 4, HBD 3, PSA 129.27, QED 0.6
Compound (SMILES): NC(=O)c1cc(-c2ccc(Cl)cc2)cc(-c2ccc(S(N)(=O)=O)cc2)c1N
InChIKey: XJLFMRGTLRIXDT-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant GST-IKKbeta by TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 401.88, ALogP 3, HBA 4, HBD 3, PSA 129.27, QED 0.58
Compound (SMILES): C[C@H](Cc1cccc(CC(=O)NCc2ccc(Cl)c(Cl)c2)c1)NC[C@H](O)c1ccc(O)c(CO)c1
InChIKey: AOJZKEWJJYTGIX-QUGAMOGWSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in CHO cells assessed as stimulation of intracellular cAMP production after 30 mins of washing by wash-off assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 517.45, ALogP 4.3, HBA 5, HBD 5, PSA 101.82, QED 0.26
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2cc(-c3ccc(Cl)cc3)cc(C(N)=O)c2N)cc1
InChIKey: KPNVJRNAVPIVGU-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant GST-IKKbeta by TR-FRET assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 415.9, ALogP 3.73, HBA 4, HBD 3, PSA 115.28, QED 0.55
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2cc(-c3ccccc3)cc(C(N)=O)c2N)cc1
InChIKey: WGNQUKSMRNUEGI-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant GST-IKKbeta by TR-FRET assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 381.46, ALogP 3.07, HBA 4, HBD 3, PSA 115.28, QED 0.59
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2cc(-c3ccccc3)cc(C(N)=O)c2N)c1
InChIKey: NPWNVMHFIHQSNR-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant GST-IKKbeta by TR-FRET assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 381.46, ALogP 3.07, HBA 4, HBD 3, PSA 115.28, QED 0.59
Compound (SMILES): NC(=O)c1cc(-c2ccccc2)cc(-c2ccc(S(N)(=O)=O)cc2)c1N
InChIKey: IVJPEEHVYKDQEO-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant GST-IKKbeta by TR-FRET assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 367.43, ALogP 2.35, HBA 4, HBD 3, PSA 129.27, QED 0.61
Compound (SMILES): NC(=O)c1cc(-c2ccccc2)cc(-c2cccc(S(N)(=O)=O)c2)c1N
InChIKey: QQEMQQIAVWZRQK-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant GST-IKKbeta by TR-FRET assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 367.43, ALogP 2.35, HBA 4, HBD 3, PSA 129.27, QED 0.61
Compound (SMILES): NC(=O)c1cc(-c2ccccc2)cc(-c2ccc(CS(N)(=O)=O)cc2)c1N
InChIKey: SNZXBPCCTHLEJR-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant GST-IKKbeta by TR-FRET assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 381.46, ALogP 2.49, HBA 4, HBD 3, PSA 129.27, QED 0.59
Compound (SMILES): CN(C)c1cccc(-c2cc(-c3ccccc3)cc(C(N)=O)c2N)c1
InChIKey: BECURVMRNVRADE-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant GST-IKKbeta by TR-FRET assay
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 331.42, ALogP 3.77, HBA 3, HBD 2, PSA 72.35, QED 0.71
Compound (SMILES): NC(=O)c1cc(-c2ccncc2)cc(-c2ccccc2)c1N
InChIKey: KDDJEKWJEFRYAO-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant GST-IKKbeta by TR-FRET assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 289.34, ALogP 3.1, HBA 3, HBD 2, PSA 82, QED 0.73
Compound (SMILES): NC(=O)c1cc(-c2ccncc2)cc(-c2ccc(S(N)(=O)=O)cc2)c1N
InChIKey: WMGRMDGUJMSYTC-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant GST-IKKbeta by TR-FRET assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 368.42, ALogP 1.74, HBA 5, HBD 3, PSA 142.16, QED 0.6
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(C(N)=O)c(N)c(-c3ccc(S(N)(=O)=O)cc3)c2)cc1
InChIKey: BXNCYRLCPLEWHZ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant GST-IKKbeta by TR-FRET assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 445.52, ALogP 1.75, HBA 6, HBD 3, PSA 163.41, QED 0.51
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(C(N)=O)c(N)c(-c3ccc(S(=O)(=O)N4CCCC4)cc3)c2)cc1
InChIKey: JQASIMVVUZRGTP-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant GST-IKKbeta by TR-FRET assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 499.61, ALogP 2.89, HBA 6, HBD 2, PSA 140.63, QED 0.5
Compound (SMILES): COc1ccc(-c2ccncc2)cc1C(N)=O
InChIKey: QEYUQXQAUUYZDC-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant GST-IKKbeta by TR-FRET assay
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 228.25, ALogP 1.86, HBA 3, HBD 1, PSA 65.21, QED 0.87
Compound (SMILES): COc1c(C(N)=O)cc(-c2ccccc2)cc1-c1ccncc1
InChIKey: UIVOITGPXIFTGD-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant GST-IKKbeta by TR-FRET assay
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 304.35, ALogP 3.52, HBA 3, HBD 1, PSA 65.21, QED 0.8
Compound (SMILES): COc1c(C(N)=O)cc(-c2ccc(Cl)cc2)cc1-c1ccc(S(N)(=O)=O)cc1
InChIKey: PGMGCWOOCLJXIF-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant GST-IKKbeta by TR-FRET assay
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 416.89, ALogP 3.43, HBA 4, HBD 2, PSA 112.48, QED 0.66
Compound (SMILES): Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: KKTYZYHUPKXLPL-RIQJEONASA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 631.8, ALogP 3.23, HBA 7, HBD 4, PSA 128.2, QED 0.27
Compound (SMILES): COc1c(C(N)=O)cc(-c2ccncc2)cc1-c1ccccc1
InChIKey: CAVZKMMEPFAEIZ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant GST-IKKbeta by TR-FRET assay
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 304.35, ALogP 3.52, HBA 3, HBD 1, PSA 65.21, QED 0.8
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3csc4c(-c5cccnc5)cnc(N)c34)cc2)c1
InChIKey: FFQLXAQWHRYUNK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 451.56, ALogP 6.56, HBA 5, HBD 3, PSA 92.93, QED 0.29
Compound (SMILES): Nc1ccc(-c2csc3ccnc(N)c23)cc1
InChIKey: RSUCBZJSTXEGSF-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK6
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 241.32, ALogP 3.13, HBA 4, HBD 2, PSA 64.93, QED 0.64
Compound (SMILES): Nc1nccc2scc(-c3ccc(NC(=O)Nc4ccccc4)cc3)c12
InChIKey: YQQLLLJHDXFGPW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR phosphorylation in NIH3T3 cells
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 360.44, ALogP 5.19, HBA 4, HBD 3, PSA 80.04, QED 0.47
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3csc4ccnc(N)c34)cc2)c1
InChIKey: GMYYMEOGFRKSFS-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKAA1
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 374.47, ALogP 5.5, HBA 4, HBD 3, PSA 80.04, QED 0.44
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(-c3csc4ccnc(N)c34)cc2)cc1
InChIKey: YAXKDFFAKGXIMN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR phosphorylation in NIH3T3 cells
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 374.47, ALogP 5.5, HBA 4, HBD 3, PSA 80.04, QED 0.44
Compound (SMILES): NC(=O)c1cc(-c2ccncc2)ccc1O
InChIKey: ADQRBHFZBAJWNL-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant GST-IKKbeta by TR-FRET assay
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 214.22, ALogP 1.55, HBA 3, HBD 2, PSA 76.21, QED 0.8
Compound (SMILES): NC(=O)c1cc(-c2ccc(Cl)cc2)cc(-c2ccc(S(N)(=O)=O)cc2)c1O
InChIKey: FBYCEOKGACAURW-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant GST-IKKbeta by TR-FRET assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 402.86, ALogP 3.13, HBA 4, HBD 3, PSA 123.48, QED 0.62