lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc2c(O)nc(-c3ccc([N+](=O)[O-])cc3)nc12
InChIKey: PGAMJHQYVDYIQX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) using histone as substrate incubated for 1 hr by chemiluminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 297.27, ALogP 2.92, HBA 6, HBD 1, PSA 98.38, QED 0.59
Compound (SMILES): Cc1cccc2c(O)nc(-c3ccc([N+](=O)[O-])cc3)nc12
InChIKey: NSQTWPGTGYHDIM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) after 1 hr by spectrophotometry
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 281.27, ALogP 3.22, HBA 5, HBD 1, PSA 89.15, QED 0.58
Compound (SMILES): COc1cccc2c(O)nc(-c3ccccc3)nc12
InChIKey: XMLHWESTKAFTNA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) using histone as substrate incubated for 1 hr by chemiluminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 252.27, ALogP 3.01, HBA 4, HBD 1, PSA 55.24, QED 0.76
Compound (SMILES): CCCCCCNC(=O)N1CCN(S(=O)(=O)c2ccc(OC)cc2)C(C(=O)NO)C1
InChIKey: ZFYWVXBCKVCYOL-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against matrix metalloprotease-7 (MMP-7)
Measurement: IC50 = 497 nM (pChEMBL 6.300000190734863)
Descriptors: MW 442.54, ALogP 1.17, HBA 6, HBD 3, PSA 128.28, QED 0.3
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(N)=O)CC2C(=O)NO)cc1
InChIKey: KEWGKOQZKWDXBX-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against matrix metalloprotease-7 (MMP-7)
Measurement: IC50 = 537 nM (pChEMBL 6.269999980926514)
Descriptors: MW 358.38, ALogP -1.05, HBA 6, HBD 3, PSA 142.27, QED 0.46
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2C(=O)NO)cc1
InChIKey: KXZZWRQJKQVMKR-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 495.56, ALogP 2.38, HBA 6, HBD 2, PSA 116.25, QED 0.4
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)c3c(-c4ccccc4)noc3C)CC2C(=O)NO)cc1
InChIKey: WQCOVODIHQDZNG-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against matrix metalloprotease-7 (MMP-7)
Measurement: IC50 = 22050 nM (pChEMBL 4.659999847412109)
Descriptors: MW 500.53, ALogP 1.68, HBA 8, HBD 2, PSA 142.28, QED 0.38
Compound (SMILES): CC(C)(C)CCNC(=O)C(CCC(=O)O)NC(=O)c1cc(Cl)cc(Cl)c1
InChIKey: QUKRFPQSAGJATM-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Concentration required to inhibit by 50% the specific binding of [3H]pentagastrin to Cholecystokinin type B receptor in rabbit gastric gland
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 403.31, ALogP 3.51, HBA 3, HBD 3, PSA 95.5, QED 0.62
Compound (SMILES): CCCCCCN(C)C(=O)N1CCN(S(=O)(=O)c2ccc(Br)cc2)C(C(=O)NO)C1
InChIKey: QMHSEIOSCQWTPQ-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against matrix metalloprotease-7 (MMP-7)
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 505.44, ALogP 2.26, HBA 5, HBD 2, PSA 110.26, QED 0.32
Compound (SMILES): Oc1nccc2ccccc12
InChIKey: VDBNYAPERZTOOF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: The compound was tested for poly(ADP-ribose)-polymerase (PARP) inhibition
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 145.16, ALogP 1.94, HBA 2, HBD 1, PSA 33.12, QED 0.61
Compound (SMILES): Oc1nc(-c2ccccc2)nc2c(O)cccc12
InChIKey: JRDFYUFZPYBDNH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) using histone as substrate incubated for 1 hr by chemiluminescence assay
Measurement: IC50 = 1034 nM (pChEMBL 5.989999771118164)
Descriptors: MW 238.25, ALogP 2.71, HBA 4, HBD 2, PSA 66.24, QED 0.68
Compound (SMILES): CCCCCCNc1cc(O)nc(O)n1
InChIKey: SDXQSUJXSHUIBQ-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Displacement of [3H]PSB-1584 from recombinant human GPR84 expressed in CHO cell membranes co-expressing beta-arrestin2 measured after 6 hrs by scintillation counting method
Measurement: Ki = 2.98 nM (pChEMBL 8.529999732971191)
Descriptors: MW 211.26, ALogP 1.88, HBA 5, HBD 3, PSA 78.27, QED 0.63
Compound (SMILES): O=[N+]([O-])/C=C(\Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)Nc1cccc(F)c1
InChIKey: WSYSXRRMUFZVGL-MWLMUJSGSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity to the human beta-2 adrenergic receptor assayed using [125I]iodocyanopindolol as radioligand in CHO cells
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 437.48, ALogP 3.69, HBA 7, HBD 4, PSA 112.35, QED 0.21
Compound (SMILES): O=[N+]([O-])c1ccc(-c2nc(O)c3cccc(O)c3n2)cc1
InChIKey: FKPMZNSEGYFIDN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) using histone as substrate incubated for 1 hr by chemiluminescence assay
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 283.24, ALogP 2.62, HBA 6, HBD 2, PSA 109.38, QED 0.55
Compound (SMILES): Cc1cccc2c(O)nc(-c3ccc(N)cc3)nc12
InChIKey: RFMIZKCQNUDSTO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) after 1 hr by spectrophotometry
Measurement: IC50 = 504 nM (pChEMBL 6.300000190734863)
Descriptors: MW 251.29, ALogP 2.89, HBA 4, HBD 2, PSA 72.03, QED 0.65
Compound (SMILES): COc1ccc(-c2nc(O)c3cccc(OC)c3n2)cc1
InChIKey: QUWZBGKVPVWAEZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of TNKS-1 (unknown origin) using histone as substrate incubated for 30 mins by colorimetric assay
Measurement: IC50 = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 282.3, ALogP 3.02, HBA 5, HBD 1, PSA 64.47, QED 0.8
Compound (SMILES): COc1ccc(-c2nc(O)c3cccc(C)c3n2)cc1
InChIKey: HTLUBFSSIMOABR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) after 1 hr by spectrophotometry
Measurement: IC50 = 891 nM (pChEMBL 6.050000190734863)
Descriptors: MW 266.3, ALogP 3.32, HBA 4, HBD 1, PSA 55.24, QED 0.77
Compound (SMILES): COc1cccc2c(O)nc(-c3ccc(C(F)(F)F)cc3)nc12
InChIKey: PFWLEODBNCMHGH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) using histone as substrate incubated for 1 hr by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 320.27, ALogP 4.03, HBA 4, HBD 1, PSA 55.24, QED 0.77
Compound (SMILES): O=[N+]([O-])/C=C(\Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)Nc1cccc2ccccc12
InChIKey: NZUWGBRHIBWJBZ-GUKAZZPRSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity to the human beta-2 adrenergic receptor assayed using [125I]iodocyanopindolol as radioligand in CHO cells
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 469.55, ALogP 4.7, HBA 7, HBD 4, PSA 112.35, QED 0.14
Compound (SMILES): O=[N+]([O-])/C=C(\Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)Nc1ccc2ccccc2c1
InChIKey: VOWKYZCTICWKQD-GUKAZZPRSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity to the human beta-2 adrenergic receptor assayed using [125I]iodocyanopindolol as radioligand in CHO cells
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 469.55, ALogP 4.7, HBA 7, HBD 4, PSA 112.35, QED 0.14
Compound (SMILES): COCCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)c2cc1OC
InChIKey: IZVDXKIUMGJIMC-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of wild type Platelet-derived growth factor receptor beta phosphorylation in CHO cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 495.58, ALogP 3.8, HBA 8, HBD 1, PSA 98.28, QED 0.45
Compound (SMILES): C1=C(c2ccco2)C2CCN1CC2
InChIKey: HNQCDUJRXDPLHW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Binding affinity for muscarinic acetylcholine receptor M3 by measuring displacement of [3H]QNB from guinea pig parotid gland
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 175.23, ALogP 2.35, HBA 2, HBD 0, PSA 16.38, QED 0.65
Compound (SMILES): N#CN/C(=N\c1ccc2c(c1)CCN2c1nc(-c2ccc(OC(F)(F)F)cc2)cs1)Nc1ccc2cc(CCNC[C@H](O)c3cccnc3)ccc2c1
InChIKey: OTMMZIIJTQUBGL-BHVANESWSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity to the human beta-2 adrenergic receptor assayed using [125I]iodocyanopindolol as radioligand in CHO cells
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 734.81, ALogP 7.99, HBA 9, HBD 4, PSA 130.72, QED 0.03
Compound (SMILES): N#CN/C(=N\c1cccc2c1CCN2c1nc(-c2ccc(OC(F)(F)F)cc2)cs1)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
InChIKey: DGNXRGYPMUMLEU-YTTGMZPUSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity to the human beta-2 adrenergic receptor assayed using [125I]iodocyanopindolol as radioligand in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 684.75, ALogP 6.83, HBA 9, HBD 4, PSA 130.72, QED 0.04
Compound (SMILES): CCCCCCCCc1csc(N2CCc3c(N/C(=N/c4ccc(CCNC[C@H](O)c5cccnc5)cc4)NC#N)cccc32)n1
InChIKey: BJCLVBBSAUATBV-UMSFTDKQSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity to the human beta-2 adrenergic receptor assayed using [125I]iodocyanopindolol as radioligand in CHO cells
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 636.87, ALogP 7.17, HBA 8, HBD 4, PSA 121.49, QED 0.03
Compound (SMILES): O=C(c1cc(Oc2c(Cl)cc(-n3ncc(=O)[nH]c3=O)cc2Cl)ccc1O)N1CCCCC1
InChIKey: KQTUYIZQBZEKGQ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibitory activity against [125I]T3 binding to human TRbeta1 receptor
Measurement: Ki = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 477.3, ALogP 3.35, HBA 7, HBD 2, PSA 117.52, QED 0.6
Compound (SMILES): O=[N+]([O-])/C=C(\Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)Nc1cc(Cl)cc(Cl)c1
InChIKey: OBVHQMJHGUUIPF-GQBVICOWSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity to the human beta-2 adrenergic receptor assayed using [125I]iodocyanopindolol as radioligand in CHO cells
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 488.38, ALogP 4.85, HBA 7, HBD 4, PSA 112.35, QED 0.17
Compound (SMILES): O=[N+]([O-])/C=C(\Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)Nc1cccc(I)c1
InChIKey: ZVYKQWOSRCTQLC-MWLMUJSGSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity to the human beta-2 adrenergic receptor assayed using [125I]iodocyanopindolol as radioligand in CHO cells
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 545.38, ALogP 4.15, HBA 7, HBD 4, PSA 112.35, QED 0.12
Compound (SMILES): NC(=O)c1cccc(N/C(=C/[N+](=O)[O-])Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)c1
InChIKey: VLIKKEJJMRACNH-MWLMUJSGSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity to the human beta-2 adrenergic receptor assayed using [125I]iodocyanopindolol as radioligand in CHO cells
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 462.51, ALogP 2.65, HBA 8, HBD 5, PSA 155.44, QED 0.16
Compound (SMILES): O=C(O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)NCCC12CC3CC(CC(C3)C1)C2
InChIKey: OWFHOMPMUMRMKV-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Concentration required to inhibit by 50% the specific binding of [3H]pentagastrin to Cholecystokinin type B receptor in rabbit gastric gland
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 481.42, ALogP 4.68, HBA 3, HBD 3, PSA 95.5, QED 0.48
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCNCC2C(=O)NO)cc1
InChIKey: NDGWYSJFTMSGNY-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against matrilysin (matrix metalloprotease-7).
Measurement: IC50 = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 315.35, ALogP -0.84, HBA 6, HBD 3, PSA 107.97, QED 0.49
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C)CC2C(=O)NO)cc1
InChIKey: GTRBSPVJGOLISO-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against matrix metalloprotease-7 (MMP-7)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 329.38, ALogP -0.49, HBA 6, HBD 2, PSA 99.18, QED 0.57
Compound (SMILES): CC(C)NC(=O)C[C@H]1CCCN(C(=O)c2ccc(N3CCCC3)cc2Cl)c2ccccc21
InChIKey: INGXCNVWWKKWOO-LJQANCHMSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at human V2 receptor expressed in human HeLa cells assessed as stimulation of cAMP accumulation by radioimmunoassay
Measurement: EC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 454.01, ALogP 5.38, HBA 3, HBD 1, PSA 52.65, QED 0.66
Compound (SMILES): CCCCCCN1CCN(S(=O)(=O)c2ccc(OC)cc2)C(C(=O)NO)C1
InChIKey: YWZUYEWFBPKKSJ-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against matrix metalloprotease-7 (MMP-7)
Measurement: IC50 = 15740 nM (pChEMBL 4.800000190734863)
Descriptors: MW 399.51, ALogP 1.46, HBA 6, HBD 2, PSA 99.18, QED 0.37
Compound (SMILES): CNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c(=O)c4ccccc4oc3c2)c1
InChIKey: DNSUFPJFKSCBRT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibition of human erythrocyte Acetylcholinesterase.
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 446.5, ALogP 4.57, HBA 6, HBD 1, PSA 81.01, QED 0.32
Compound (SMILES): CCC(C)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](c2nc(-c3cc(C#N)co3)cs2)[C@H](O)[C@@H]1O
InChIKey: ORNSGNNIYULCMK-MWENXKBWSA-N
Target: Isoleucine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P41252
Assay: Compound tested for the inhibition of human isoleucyl-tRNA synthetase
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 500.56, ALogP 0.19, HBA 12, HBD 4, PSA 198, QED 0.37
Compound (SMILES): O=C(NCCCCN1CCN(c2ccc(Cl)cc2Cl)CC1)c1cc2ccccc2[nH]1
InChIKey: CYNHGJORJGHXEX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]7OH-DPAT from dopamine D3 receptor expressed in Sf9 cells by scintillation spectrometry
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 445.39, ALogP 4.81, HBA 3, HBD 2, PSA 51.37, QED 0.51
Compound (SMILES): O=C(NCCCCN1CCN(c2ccc(Cl)cc2Cl)CC1)c1cc2ccccc2o1
InChIKey: GWZLKJUHKRQBRB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity for rat striatum Dopamine receptor D3 (sf9 cells) by [3H]7-OH-DPAT displacement.
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 446.38, ALogP 5.07, HBA 4, HBD 1, PSA 48.72, QED 0.52
Compound (SMILES): O=C(NCCCCN1CCN(c2ccc(Cl)cc2Cl)CC1)c1cc2ccccc2cn1
InChIKey: BJILZOKLMRTDFN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity for rat striatum Dopamine receptor D3 (sf9 cells) by [3H]7-OH-DPAT displacement.
Measurement: Ki = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 457.41, ALogP 4.87, HBA 4, HBD 1, PSA 48.47, QED 0.51
Compound (SMILES): O=C(NCCCCN1CCN(c2ccc(Cl)c(Cl)c2)CC1)c1cc2ccccc2o1
InChIKey: IMEOUPAOCLGQOG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity for rat striatum Dopamine receptor D3 (sf9 cells) by [3H]7-OH-DPAT displacement.
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 446.38, ALogP 5.07, HBA 4, HBD 1, PSA 48.72, QED 0.52
Compound (SMILES): CCN(C(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)CC(C)C
InChIKey: JQXKDUIMUFQTCD-KSBCIKQNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DSLET binding to delta 1 opioid receptors in rat brain membranes
Measurement: Ki = 3450 nM (pChEMBL 5.460000038146973)
Descriptors: MW 420.55, ALogP 1.17, HBA 5, HBD 4, PSA 124.76, QED 0.43
Compound (SMILES): CCN(C(C)=O)C(C)c1ccccc1N1CCN(C(=O)[C@H](CC(=O)NCc2ccccc2F)Cc2ccc(Cl)cc2)CC1
InChIKey: BHPIELNHPBSWKO-AZKKKJBWSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Inhibitory activity against mouse melanocortin 1 receptor
Measurement: IC50 > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 607.17, ALogP 5.62, HBA 4, HBD 1, PSA 72.96, QED 0.31
Compound (SMILES): CCN(C(C)=O)C(C)c1ccccc1N1CCN(C(=O)[C@H](CC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)Cc2ccc(Cl)cc2)CC1
InChIKey: LSVNIRVJUYVQEQ-BTMGADRYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of 125I-NDP-a-MSH from human Melanocortin receptor 4 after 2 hrs by TopCount microplate scintillation and luminescence counter
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 668.28, ALogP 5.25, HBA 6, HBD 0, PSA 93.71, QED 0.36
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)NNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: YGFUILXJHYIEQF-ODEHXSTASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DSLET binding to delta 1 opioid receptors in rat brain membranes
Measurement: Ki = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 657.73, ALogP -1.2, HBA 9, HBD 10, PSA 261.31, QED 0.1
Compound (SMILES): O=C(O)CCc1ccccc1-c1csc(-c2ccccc2OCc2ccccc2)c1
InChIKey: ZJWQRJDNLSSQHZ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Affinity at human Prostanoid EP3 receptor in the human embryonic kidney (HEK) 293 cell line.
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 414.53, ALogP 6.68, HBA 3, HBD 1, PSA 46.53, QED 0.35
Compound (SMILES): O=C(O)CCc1ccccc1-c1ccc(-c2ccccc2OCc2ccccc2)s1
InChIKey: ASVCOSIDAVCXKO-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Affinity at human Prostanoid EP3 receptor in the human embryonic kidney (HEK) 293 cell line.
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 414.53, ALogP 6.68, HBA 3, HBD 1, PSA 46.53, QED 0.35
Compound (SMILES): CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(N)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O
InChIKey: XYFFWTYOFPSZRM-TWNAANEASA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to HSP90 under reducing conditions in presence of TECP
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 545.63, ALogP 1.72, HBA 9, HBD 4, PSA 180.27, QED 0.3
Compound (SMILES): Cc1cc2c(nn1)-c1ccccc1C2=O
InChIKey: STADVKHJCBJICA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Ability to inhibit Monoamine oxidase B enzyme
Measurement: IC50 = 74400 nM (pChEMBL 4.130000114440918)
Descriptors: MW 196.21, ALogP 2, HBA 3, HBD 0, PSA 42.85, QED 0.55
Compound (SMILES): O=C(O)CCCc1ccccc1-c1cccc(-c2ccccc2OCc2ccccc2)c1
InChIKey: LBBIICCAWUTPLB-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Affinity at human Prostanoid EP3 receptor in the human embryonic kidney (HEK) 293 cell line.
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 422.52, ALogP 7.01, HBA 2, HBD 1, PSA 46.53, QED 0.32
Compound (SMILES): O=C(O)CCc1ccccc1-c1cc(-c2ccccc2OCc2ccccc2)cs1
InChIKey: CRYKVNWLVHWHOH-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Affinity at human Prostanoid EP3 receptor in the human embryonic kidney (HEK) 293 cell line.
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 414.53, ALogP 6.68, HBA 3, HBD 1, PSA 46.53, QED 0.35
Compound (SMILES): O=C(O)CCc1ccccc1-c1cccc(-c2ccccc2OCc2c(Cl)cccc2Cl)c1
InChIKey: KBFGHQGPIMECQN-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Affinity at human Prostanoid EP3 receptor in the human embryonic kidney (HEK) 293 cell line.
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 477.39, ALogP 7.92, HBA 2, HBD 1, PSA 46.53, QED 0.28
Compound (SMILES): O=C(O)CCc1ccccc1-c1cccc(-c2ccc(OCc3ccccc3)cc2)c1
InChIKey: RBEMHPHCMAQKRV-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Affinity at human Prostanoid EP3 receptor in the human embryonic kidney (HEK) 293 cell line.
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 408.5, ALogP 6.62, HBA 2, HBD 1, PSA 46.53, QED 0.36
Compound (SMILES): O=C(O)CCc1ccccc1-c1cccc(-c2ccccc2COc2ccccc2)c1
InChIKey: GKQODGVXWSWQQH-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Affinity at human Prostanoid EP3 receptor in the human embryonic kidney (HEK) 293 cell line.
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 408.5, ALogP 6.62, HBA 2, HBD 1, PSA 46.53, QED 0.36
Compound (SMILES): O=C(O)CCc1ccccc1-c1cccc(-c2ccccc2)c1
InChIKey: UFXYBZCEZHXISE-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Affinity at human Prostanoid EP3 receptor in the human embryonic kidney (HEK) 293 cell line.
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 302.37, ALogP 5.04, HBA 1, HBD 1, PSA 37.3, QED 0.72
Compound (SMILES): O=C(CCc1ccccc1-c1cccc(-c2ccccc2OCc2ccccc2)c1)NS(=O)(=O)c1cccs1
InChIKey: CPNNNLVYEXESBV-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Affinity at human Prostanoid EP3 receptor in the human embryonic kidney (HEK) 293 cell line.
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 553.71, ALogP 7.1, HBA 5, HBD 1, PSA 72.47, QED 0.2
Compound (SMILES): CCN(C(C)=O)C(C)c1ccccc1N1CCN(C(=O)[C@H](CC(=O)NC2CCC2)Cc2ccc(Cl)cc2)CC1
InChIKey: PIOINJDBOJEISJ-TUXUZCGSSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibitory activity against human melanocortin 3 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 553.15, ALogP 4.84, HBA 4, HBD 1, PSA 72.96, QED 0.46
Compound (SMILES): CC(=O)c1ccc(OCCc2c[nH]cn2)cc1
InChIKey: CLRUWYMFKYLRLG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Rat Histamine H3 receptor antagonism determined by [K+] - evoked depolarization-induced release of [3H]histamine from rat cerebral cortex synaptosomes
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 230.27, ALogP 2.23, HBA 3, HBD 1, PSA 54.98, QED 0.8
Compound (SMILES): CN(C)CCNc1ccc2ncn3c4ccc(O)cc4c(=O)c1c23
InChIKey: QKYXFJYABODRFA-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human recombinant NQO2 assessed as reduction of DCPIP by spectrophotometry
Measurement: IC50 = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 322.37, ALogP 2.12, HBA 6, HBD 2, PSA 69.87, QED 0.56
Compound (SMILES): O=C(c1cc(Oc2c(Cl)cc(-n3ncc(=O)[nH]c3=O)cc2Cl)ccc1O)N1CC2CCC1C2
InChIKey: GVQXXGAXPNKSFA-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibitory activity against [125I]T3 binding to human TRbeta1 receptor
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 489.32, ALogP 3.35, HBA 7, HBD 2, PSA 117.52, QED 0.58
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cc3ccccc3o2)CC1
InChIKey: SIIDHHZTVIEQJK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human Dopamine receptor D2 (short) by [3H]- spiperone displacement.
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 407.51, ALogP 3.77, HBA 5, HBD 1, PSA 57.95, QED 0.58
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: PWCNFAODFZLYFO-PDZRYRBSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DSLET binding to delta 1 opioid receptors in rat brain membranes
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 657.77, ALogP -0.32, HBA 9, HBD 8, PSA 231.62, QED 0.11
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)O
InChIKey: PNBNSLOJUXPNIY-PWRRRBSQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DSLET binding to delta 1 opioid receptors in rat brain membranes
Measurement: Ki = 4.18 nM (pChEMBL 8.380000114440918)
Descriptors: MW 686.76, ALogP -1.94, HBA 10, HBD 10, PSA 269.51, QED 0.08
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](CO)NC(=O)[C@@H](N)Cc1ccc(O)cc1)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: COMSUSZOOWOYPV-PTKQQPMTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DSLET binding to delta 1 opioid receptors in rat brain membranes
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 658.75, ALogP -1.51, HBA 10, HBD 10, PSA 252.44, QED 0.08
Compound (SMILES): CC1(C)C2CCC(NC(=O)c3cc(Oc4c(Cl)cc(-n5ncc(=O)[nH]c5=O)cc4Cl)ccc3O)C1C2
InChIKey: VLJGQKSFQGNOAP-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Effective concentration binding towards TRalpha in E25B2 cells (agonistic activity)
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 531.4, ALogP 4.28, HBA 7, HBD 3, PSA 126.31, QED 0.45
Compound (SMILES): CC(CC(=O)O)c1ccccc1-c1csc(-c2ccccc2OCc2ccccc2)c1
InChIKey: XBHVHPVSZSYEAH-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Affinity at human Prostanoid EP3 receptor in the human embryonic kidney (HEK) 293 cell line.
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 428.55, ALogP 7.24, HBA 3, HBD 1, PSA 46.53, QED 0.32
Compound (SMILES): CC(Cc1ccccc1-c1csc(-c2ccccc2OCc2ccccc2)c1)C(=O)O
InChIKey: LQHOQNMRXOSDNF-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Affinity at human Prostanoid EP3 receptor in the human embryonic kidney (HEK) 293 cell line.
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 428.55, ALogP 6.92, HBA 3, HBD 1, PSA 46.53, QED 0.33
Compound (SMILES): O=C(O)Cc1ccccc1-c1cccc(-c2ccccc2OCc2ccccc2)c1
InChIKey: AMSJJJTTZPVHKS-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Affinity at human Prostanoid EP3 receptor in the human embryonic kidney (HEK) 293 cell line.
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 394.47, ALogP 6.23, HBA 2, HBD 1, PSA 46.53, QED 0.4
Compound (SMILES): O=C(O)CCc1ccccc1-c1cccc(-c2ccccc2OCc2ccccc2)c1
InChIKey: QVBIPKPYYKRQAH-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Affinity at human Prostanoid EP3 receptor in the human embryonic kidney (HEK) 293 cell line.
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 408.5, ALogP 6.62, HBA 2, HBD 1, PSA 46.53, QED 0.36
Compound (SMILES): N#CN/C(=N\c1ccc(I)cc1)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
InChIKey: IUJQODUZUHFDRG-QFIPXVFZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity to the human beta-2 adrenergic receptor assayed using [125I]iodocyanopindolol as radioligand in CHO cells
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 526.38, ALogP 3.72, HBA 5, HBD 4, PSA 105.36, QED 0.09
Compound (SMILES): N#CN/C(=N\c1cccc(I)c1)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
InChIKey: DFKRMZGQHYWCSN-QFIPXVFZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity to the human beta-2 adrenergic receptor assayed using [125I]iodocyanopindolol as radioligand in CHO cells
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 526.38, ALogP 3.72, HBA 5, HBD 4, PSA 105.36, QED 0.09
Compound (SMILES): N#CN/C(=N\c1cc(Cl)cc(Cl)c1)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
InChIKey: SCPWXWVQKKHCDG-QFIPXVFZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity to the human beta-2 adrenergic receptor assayed using [125I]iodocyanopindolol as radioligand in CHO cells
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 469.38, ALogP 4.42, HBA 5, HBD 4, PSA 105.36, QED 0.13
Compound (SMILES): N#CN/C(=N\c1cccc(F)c1)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
InChIKey: BOHFHHWJKIJTBC-QFIPXVFZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity to the human beta-2 adrenergic receptor assayed using [125I]iodocyanopindolol as radioligand in CHO cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 418.48, ALogP 3.26, HBA 5, HBD 4, PSA 105.36, QED 0.15
Compound (SMILES): CC(Cc1ccccc1-c1cccc(-c2ccccc2OCc2ccccc2)c1)C(=O)O
InChIKey: BWEWSCNBSSRZNC-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Affinity at human Prostanoid EP3 receptor in the human embryonic kidney (HEK) 293 cell line.
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 422.52, ALogP 6.86, HBA 2, HBD 1, PSA 46.53, QED 0.34
Compound (SMILES): O=C(O)/C=C/c1ccccc1-c1ccc(Cl)c(Cl)c1
InChIKey: ZREIGNXVVJUIGY-SOFGYWHQSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Affinity at human Prostanoid EP3 receptor in the human embryonic kidney (HEK) 293 cell line.
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 293.15, ALogP 4.76, HBA 1, HBD 1, PSA 37.3, QED 0.83
Compound (SMILES): Cc1cccc(/C=C/Cc2ccccc2/C=C/C(=O)O)c1OCc1ccccc1
InChIKey: SHXKWDFUPJBYSD-PULAQXAZSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Affinity at human Prostanoid EP3 receptor in the human embryonic kidney (HEK) 293 cell line.
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 384.48, ALogP 5.93, HBA 2, HBD 1, PSA 46.53, QED 0.49
Compound (SMILES): O=C(O)c1ccc(CCCc2ccccc2OCc2ccccc2)cc1
InChIKey: FHQODQOFYNUYNU-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Affinity at human Prostanoid EP3 receptor in the human embryonic kidney (HEK) 293 cell line.
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 346.43, ALogP 5.14, HBA 2, HBD 1, PSA 46.53, QED 0.61
Compound (SMILES): N#CN/C(=N\c1cccc(Oc2ccccc2)c1)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
InChIKey: XKSJIETUBPNSHE-NDEPHWFRSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity to the human beta-2 adrenergic receptor assayed using [125I]iodocyanopindolol as radioligand in CHO cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 492.58, ALogP 4.91, HBA 6, HBD 4, PSA 114.59, QED 0.08
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)C(=O)O
InChIKey: KSPMUEPUBHARAV-FKBYEOEOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DSLET binding to delta 1 opioid receptors in rat brain membranes
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 573.67, ALogP -0.46, HBA 8, HBD 7, PSA 199.95, QED 0.14
Compound (SMILES): O=C(O)CNc1ccccc1-c1csc(-c2ccccc2OCc2ccccc2)c1
InChIKey: SBHIZPSBNTTYFV-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Affinity at human Prostanoid EP3 receptor in the human embryonic kidney (HEK) 293 cell line.
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 415.51, ALogP 6.16, HBA 4, HBD 2, PSA 58.56, QED 0.36
Compound (SMILES): O=C(O)C1CC1c1ccccc1-c1csc(-c2ccccc2OCc2ccccc2)c1
InChIKey: DCYHRPUPJCRAGG-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Affinity at human Prostanoid EP3 receptor in the human embryonic kidney (HEK) 293 cell line.
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 426.54, ALogP 6.85, HBA 3, HBD 1, PSA 46.53, QED 0.35
Compound (SMILES): O=C(O)/C=C/c1ccccc1-c1cccc(-c2ccccc2OCc2ccccc2)c1
InChIKey: GRUALMGQQAUCDN-ISLYRVAYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Affinity at human Prostanoid EP3 receptor in the human embryonic kidney (HEK) 293 cell line.
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 406.48, ALogP 6.7, HBA 2, HBD 1, PSA 46.53, QED 0.35
Compound (SMILES): N#CN/C(=N\c1cccc2ccccc12)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
InChIKey: ZATHFADCCIHSFX-SANMLTNESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity to the human beta-2 adrenergic receptor assayed using [125I]iodocyanopindolol as radioligand in CHO cells
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 450.55, ALogP 4.27, HBA 5, HBD 4, PSA 105.36, QED 0.11
Compound (SMILES): N#CN/C(=N\c1ccc2c(c1)CCN2c1nc(-c2ccc(OC(F)(F)F)cc2)cs1)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
InChIKey: DUHIBZQWPXSVSJ-YTTGMZPUSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity for human Beta-1 adrenergic receptor using [125I]iodocyanopindolol as radioligand in CHO cells
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 684.75, ALogP 6.83, HBA 9, HBD 4, PSA 130.72, QED 0.04
Compound (SMILES): CCCCCCCCc1csc(N2CCc3cc(N/C(=N/c4ccc(CCNC[C@H](O)c5cccnc5)cc4)NC#N)ccc32)n1
InChIKey: QFCITAMWSYJESW-UMSFTDKQSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity to the human beta-2 adrenergic receptor assayed using [125I]iodocyanopindolol as radioligand in CHO cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 636.87, ALogP 7.17, HBA 8, HBD 4, PSA 121.49, QED 0.03
Compound (SMILES): CC(C)C[C@@H](C(=O)NCCO)N(C)C(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: VUGAWSMBDUQEPR-MNEFBYGVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DSLET binding to delta 1 opioid receptors in rat brain membranes
Measurement: Ki = 3810 nM (pChEMBL 5.420000076293945)
Descriptors: MW 479.58, ALogP -1.14, HBA 7, HBD 6, PSA 174.09, QED 0.21
Compound (SMILES): O=c1cnn(-c2cc(Cl)c(Oc3ccc(O)c(S(=O)(=O)N4C5CCC4CC4(CCCO4)C5)c3)c(Cl)c2)c(=O)[nH]1
InChIKey: JHJHCOACTCIKNP-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Effective concentration binding towards TRalpha in E25B2 cells (agonistic activity)
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 595.46, ALogP 3.59, HBA 9, HBD 2, PSA 143.82, QED 0.46
Compound (SMILES): CCCCCCCCc1csc(N2CCc3cc(N/C(S)=N/c4ccc(CCNC[C@H](O)c5cccnc5)cc4)ccc32)n1
InChIKey: ZCBPJVOMBQECAQ-XIFFEERXSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity to the human beta-2 adrenergic receptor assayed using [125I]iodocyanopindolol as radioligand in CHO cells
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 628.91, ALogP 8.03, HBA 7, HBD 4, PSA 85.67, QED 0.04
Compound (SMILES): N#CN/C(=N\c1ccc(CCNC[C@H](O)c2cccnc2)cc1)Nc1cccc(C(N)=O)c1
InChIKey: UPWFWUGEOVNJIM-QFIPXVFZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity to the human beta-2 adrenergic receptor assayed using [125I]iodocyanopindolol as radioligand in CHO cells
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 443.51, ALogP 2.22, HBA 6, HBD 5, PSA 148.45, QED 0.11
Compound (SMILES): CC(C)(C)CC(=O)N1CCN(C(=O)C[C@H](Cc2ccc(Cl)cc2)C(=O)N2CCN(c3ccccc3N(CC3CC3)S(C)(=O)=O)CC2)CC1
InChIKey: OSIKZXMAWQMSAN-LJAQVGFWSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Inhibitory activity against mouse melanocortin 1 receptor
Measurement: IC50 > 1800 nM (pChEMBL 5.744999885559082)
Descriptors: MW 700.35, ALogP 4.52, HBA 6, HBD 0, PSA 101.55, QED 0.34
Compound (SMILES): C1=C(c2cccs2)C2CCN1CC2
InChIKey: BYOZMAAKKNZOCN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Binding affinity for muscarinic acetylcholine receptor M3 by measuring displacement of [3H]QNB from guinea pig parotid gland
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 191.3, ALogP 2.81, HBA 2, HBD 0, PSA 3.24, QED 0.66
Compound (SMILES): CSCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)NCCC(C)C
InChIKey: MNCXVLXVHKSGGP-ZWKOTPCHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DSLET binding to delta 1 opioid receptors in rat brain membranes
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 438.59, ALogP 0.78, HBA 6, HBD 5, PSA 133.55, QED 0.31
Compound (SMILES): COc1cccc(-c2cc3c(nn2)-c2ccccc2C3=O)c1
InChIKey: VMMVYTINFCBHDT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human supersomes MAOB
Measurement: IC50 = 42.66 nM (pChEMBL 7.369999885559082)
Descriptors: MW 288.31, ALogP 3.36, HBA 4, HBD 0, PSA 52.08, QED 0.57
Compound (SMILES): NCC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1
InChIKey: MPEGRCNLPCPVSF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of [125I]-MIP-1 alpha binding to recombinant human C-C chemokine receptor type 1 expressed in HEK293 cells
Measurement: Ki = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 449.04, ALogP 5.35, HBA 3, HBD 2, PSA 49.49, QED 0.49
Compound (SMILES): N#CN/C(=N\c1ccc2ccccc2c1)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
InChIKey: ZMALNKNZJJJCCV-SANMLTNESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity to the human beta-2 adrenergic receptor assayed using [125I]iodocyanopindolol as radioligand in CHO cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 450.55, ALogP 4.27, HBA 5, HBD 4, PSA 105.36, QED 0.11
Compound (SMILES): O=C1NC(=O)c2c1c1c3ccccc3ccc1c1[nH]c3ccccc3c21
InChIKey: HVVKFYHINSILFO-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition of Protein kinase C gamma
Measurement: IC50 = 56500 nM (pChEMBL 4.25)
Descriptors: MW 336.35, ALogP 4.51, HBA 2, HBD 2, PSA 61.96, QED 0.32
Compound (SMILES): CCCCCCCCc1csc(N2CCc3ccc(N/C(=N/c4ccc(CCNC[C@H](O)c5cccnc5)cc4)NC#N)cc32)n1
InChIKey: ZWIMCEIAKQTCIU-UMSFTDKQSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity to the human beta-2 adrenergic receptor assayed using [125I]iodocyanopindolol as radioligand in CHO cells
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 636.87, ALogP 7.17, HBA 8, HBD 4, PSA 121.49, QED 0.03
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc3ccccc3n2)CC1
InChIKey: CDDVHWKFFCJTOZ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity for rat striatum Dopamine receptor D1 by [3H]-SCH- -2339 displacement.
Measurement: Ki = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 418.54, ALogP 3.58, HBA 5, HBD 1, PSA 57.7, QED 0.57
Compound (SMILES): O=C1N[C@H](C(=O)O)CSCCCCCCCCC1CS
InChIKey: QUJBSFHTAGTYEJ-KIYNQFGBSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Tested in vitro for the inhibition against neutral endopeptidase (NEP) from rat kidney
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 319.49, ALogP 2.58, HBA 4, HBD 3, PSA 66.4, QED 0.68
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cnc3ccccc3n2)CC1
InChIKey: PPJBKDPFCCVNFU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity for rat striatum Dopamine receptor D3 (sf9 cells) by [3H]7-OH-DPAT displacement.
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 419.53, ALogP 2.97, HBA 6, HBD 1, PSA 70.59, QED 0.57
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cc3ccccc3cn2)CC1
InChIKey: INDXRHKLECFZHX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity for rat striatum Dopamine receptor D3 (sf9 cells) by [3H]7-OH-DPAT displacement.
Measurement: Ki = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 418.54, ALogP 3.58, HBA 5, HBD 1, PSA 57.7, QED 0.57
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2nc3ccccc3n3cccc23)CC1
InChIKey: KWGKDFPPFUUSKQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity for rat striatum Dopamine receptor D3 (sf9 cells) by [3H]7-OH-DPAT displacement.
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 457.58, ALogP 3.83, HBA 6, HBD 1, PSA 62.11, QED 0.41
Compound (SMILES): CCCCc1nc2ccccc2c2nc(-c3ccc(Br)cc3)nn12
InChIKey: WCRWQPZNNMWWDZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor expressed in HEK293 cells
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 381.28, ALogP 5.05, HBA 4, HBD 0, PSA 43.08, QED 0.5
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)c3snnc3C)CC2C(=O)NO)cc1
InChIKey: JZJWCJQEWXNHBE-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against matrix metalloprotease-9 (MMP-9)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 441.49, ALogP -0.12, HBA 9, HBD 2, PSA 142.03, QED 0.48
Compound (SMILES): CCCCc1nc2ccccc2c2nc(-c3ccc(Cl)cc3)nn12
InChIKey: RRVQUSBAKWVBSF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor expressed in HEK293 cells
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 336.83, ALogP 4.94, HBA 4, HBD 0, PSA 43.08, QED 0.53
Compound (SMILES): COc1ccc(C[C@H]2CN3C(=NC[C@@H]3C)N2CCCC2CCCCC2)cc1
InChIKey: JWOBTRFVBVCZKU-RXVVDRJESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibitory activity for kappa opioid receptor
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 369.55, ALogP 4.34, HBA 4, HBD 0, PSA 28.07, QED 0.72
Compound (SMILES): CCCCc1nc2ccc(Cl)cc2c2nc(-c3ccc(Cl)cc3)nn12
InChIKey: BMPWLQYHGXNWJS-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor expressed in HEK293 cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 371.27, ALogP 5.59, HBA 4, HBD 0, PSA 43.08, QED 0.47
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCCC3)CC2C(=O)NO)cc1
InChIKey: BSHJFYSJFLAHQN-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against matrix metalloprotease-9 (MMP-9)
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 425.51, ALogP 0.98, HBA 6, HBD 2, PSA 116.25, QED 0.54
Compound (SMILES): COCCN(CCOC)C(=O)N1CCN(S(=O)(=O)c2ccc(Br)cc2)C(C(=O)NO)C1
InChIKey: FKPCCEUCLYUJQA-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against matrix metalloprotease-9 (MMP-9)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 523.41, ALogP 0.34, HBA 7, HBD 2, PSA 128.72, QED 0.35
Compound (SMILES): CCCCc1nc2cc(Cl)ccc2c2nc(-c3ccccc3)nn12
InChIKey: ZVVHMFIRNDDYIF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor expressed in HEK293 cells
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 336.83, ALogP 4.94, HBA 4, HBD 0, PSA 43.08, QED 0.53
Compound (SMILES): CCCCc1nc2ccc(Cl)cc2c2nc(-c3ccccc3)nn12
InChIKey: PEZCSWMLDAUORD-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor expressed in HEK293 cells
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 336.83, ALogP 4.94, HBA 4, HBD 0, PSA 43.08, QED 0.53
Compound (SMILES): CC(C)Nc1cccnc1N(C)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
InChIKey: HOSHMCLHIBIVPN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of mutant Y181C recombinant reverse transcriptase of HIV-1 IIIB
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 484.63, ALogP 3.5, HBA 6, HBD 3, PSA 110.43, QED 0.47
Compound (SMILES): CC(C)(Oc1ccc(CCN(CCCCCC2CCCCC2)C(=O)Nc2ccc(F)cc2)cc1)C(=O)O
InChIKey: VVLHLZMVXTZBDF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Compound was tested for agonist activity on human Peroxisome proliferator activated receptor alpha-Gal4 chimeric receptor in transfected CV-1 cells
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 512.67, ALogP 7.29, HBA 3, HBD 2, PSA 78.87, QED 0.28
Compound (SMILES): CC(C)(Oc1ccc(CCN(C(=O)Nc2ccc(F)cc2F)C2CCCCCC2)cc1)C(=O)O
InChIKey: KFQNDBBADLHQCZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Compound was tested for agonist activity on human Peroxisome proliferator activated receptor alpha-Gal4 chimeric receptor in transfected CV-1 cells
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 474.55, ALogP 6.01, HBA 3, HBD 2, PSA 78.87, QED 0.46
Compound (SMILES): CCCCCCCN(CCc1ccc(OC(C)(C)C(=O)O)cc1)C(=O)Nc1ccc(F)cc1F
InChIKey: BZPYOMQCTNFFHL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Compound was tested for agonist activity on human Peroxisome proliferator activated receptor alpha-Gal4 chimeric receptor in transfected CV-1 cells
Measurement: EC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 476.56, ALogP 6.25, HBA 3, HBD 2, PSA 78.87, QED 0.33
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3sc(N)nc3C)CC2C(=O)NO)cc1
InChIKey: HWRVCRDVLWYPOY-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against matrix metalloprotease-9 (MMP-9)
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 491.57, ALogP -0.39, HBA 10, HBD 3, PSA 172.23, QED 0.36