lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C/N=N/Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: MJYHECTVHQNNJE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibition of Epidermal growth factor receptor tyrosine kinase isolated from A431 (human carcinoma).
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 357.22, ALogP 4.54, HBA 5, HBD 2, PSA 74.56, QED 0.53
Compound (SMILES): C/C=C/CNC(=O)c1cccc(CN2C(=O)N(Cc3cccc(C(=O)NC/C=C/C)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: GWAFCACQJJTEDY-BARLSNCJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 0.741 nM (pChEMBL 9.130000114440918)
Descriptors: MW 700.88, ALogP 5.68, HBA 5, HBD 4, PSA 122.21, QED 0.13
Compound (SMILES): CN(C)/N=N/c1ccc2ncnc(NCc3ccccc3)c2c1
InChIKey: OIRWZNNJKRUVCD-QURGRASLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibition of Epidermal growth factor receptor tyrosine kinase isolated from A431 (human carcinoma).
Measurement: IC50 = 482 nM (pChEMBL 6.320000171661377)
Descriptors: MW 306.37, ALogP 3.8, HBA 5, HBD 1, PSA 65.77, QED 0.57
Compound (SMILES): O=C(O)CCCCCCCOc1cc(-c2ccccc2)c2ccccc2n1
InChIKey: ZZEXIUMYLAMATE-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]LTB4 binding to Leukotriene B4 receptor in the guinea pig spleen membranes
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 363.46, ALogP 5.71, HBA 3, HBD 1, PSA 59.42, QED 0.47
Compound (SMILES): Nc1nc(N2CCCCC2)c2[nH]c(-c3ccccc3)cc2n1
InChIKey: ZONXEKBVNGKTDS-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Affinity for human neuropeptide Y receptor Y5, binding was evaluated in an in vitro radioligand [125I]PYY binding assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 293.37, ALogP 3.2, HBA 4, HBD 2, PSA 70.83, QED 0.76
Compound (SMILES): N=C(N)c1cccc(CNC(=O)Cc2c(F)ccc(NS(=O)(=O)Cc3ccccc3)c2F)c1
InChIKey: ODSRJIWRVVHLPN-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibitory activity against coagulation factor VII was determined
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 472.52, ALogP 3.05, HBA 4, HBD 4, PSA 125.14, QED 0.28
Compound (SMILES): N=C(N)c1ccc2oc(C(=O)NCCC(=O)NC[C@H](NS(=O)(=O)c3ccc(I)cc3)C(=O)O)cc2c1
InChIKey: LSMPPNWISBTMIU-INIZCTEOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of 20 uM ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 627.42, ALogP 0.99, HBA 7, HBD 6, PSA 204.68, QED 0.1
Compound (SMILES): O=C(O)CCCCCCOc1cc(-c2ccccc2)c2ccccc2n1
InChIKey: PHNKMPPFWKNSEZ-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]LTB4 binding to Leukotriene B4 receptor in the guinea pig spleen membranes
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 349.43, ALogP 5.32, HBA 3, HBD 1, PSA 59.42, QED 0.53
Compound (SMILES): Clc1cc2c(cc1Cl)CN(CCN1CCCC1)CC2
InChIKey: OADNZCMECFFNQU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma receptor using [3H](+)-pentazocine in guinea pig brain homogenates
Measurement: Ki = 1.34 nM (pChEMBL 8.869999885559082)
Descriptors: MW 299.25, ALogP 3.45, HBA 2, HBD 0, PSA 6.48, QED 0.84
Compound (SMILES): CCN1CCCC1CN(C)CCc1ccc(Cl)c(Cl)c1
InChIKey: PRSIMIPYQSHJOR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma receptor using [3H](+)-pentazocine in guinea pig brain homogenates
Measurement: Ki = 1.48 nM (pChEMBL 8.829999923706055)
Descriptors: MW 315.29, ALogP 3.95, HBA 2, HBD 0, PSA 6.48, QED 0.78
Compound (SMILES): CN1CCCC(N(C)CCc2ccc(Cl)c(Cl)c2)C1
InChIKey: GWSDEZBGUQLVNF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma receptor using [3H](+)-pentazocine in guinea pig brain homogenates
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 301.26, ALogP 3.56, HBA 2, HBD 0, PSA 6.48, QED 0.84
Compound (SMILES): CCCC[C@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2cccc(NC=O)c2O)C(=O)O[C@@H](C)[C@@H]1OC(=O)CC(C)C
InChIKey: PVEVXUMVNWSNIG-PDPGNHKXSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibitory activity against Bcl-2
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 520.58, ALogP 2.7, HBA 9, HBD 3, PSA 157.33, QED 0.18
Compound (SMILES): CC(CCCCOc1cc(-c2cccc(Cl)c2)cc(-c2ccccc2)n1)C(=O)O
InChIKey: GASIPYCKTLVFKT-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]LTB4 binding to Leukotriene B4 receptor in the guinea pig spleen membranes.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 409.91, ALogP 6.34, HBA 3, HBD 1, PSA 59.42, QED 0.42
Compound (SMILES): CC(C)(CCCCOc1cc(-c2ccccc2)c2ccc(Cl)cc2n1)C(=O)O
InChIKey: DBLOTMYQCUTYMX-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]LTB4 binding to Leukotriene B4 receptor in the guinea pig spleen membranes
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 397.9, ALogP 6.22, HBA 3, HBD 1, PSA 59.42, QED 0.46
Compound (SMILES): Cc1nc(N2CCCCC2CCO)c2[nH]c(-c3ccccc3)cc2n1
InChIKey: SCUJDTWWAAGNNN-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Affinity for human neuropeptide Y receptor Y5, binding was evaluated in an in vitro radioligand [125I]PYY binding assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 336.44, ALogP 3.67, HBA 4, HBD 2, PSA 65.04, QED 0.76
Compound (SMILES): C/N=N/Nc1ccc2ncnc(NCc3ccccc3)c2c1
InChIKey: FQLRRCCCCZDFGX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibition of Epidermal growth factor receptor tyrosine kinase isolated from A431 (human carcinoma).
Measurement: IC50 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 292.35, ALogP 3.65, HBA 5, HBD 2, PSA 74.56, QED 0.56
Compound (SMILES): CN(C)/N=N/c1ccc2ncnc(N(C)c3ccccc3)c2c1
InChIKey: MWEWMNFBPPFBQZ-QZQOTICOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibition of Epidermal growth factor receptor tyrosine kinase isolated from A431 (human carcinoma).
Measurement: IC50 = 13350 nM (pChEMBL 4.880000114440918)
Descriptors: MW 306.37, ALogP 3.96, HBA 5, HBD 0, PSA 56.98, QED 0.54
Compound (SMILES): CC(C)C[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]2CSCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: HCGFJTFHFRFAHG-JAWPICGBSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: The compound was tested for binding inhibitory activity against Endothelin A receptor from porcine aortic smooth muscle membranes.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 628.75, ALogP 0.74, HBA 7, HBD 6, PSA 189.8, QED 0.26
Compound (SMILES): CCOc1cccc(Cc2cnc(N)nc2N)c1
InChIKey: KTYSFHHOATVLLG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant Dihydrofolate reductase from Leishmania major.
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 244.3, ALogP 1.63, HBA 5, HBD 2, PSA 87.05, QED 0.85
Compound (SMILES): N=C(N)c1ccc2oc(C(=O)N3CCC[C@H]3C(=O)NC(CC(=O)O)c3ccccc3)cc2c1
InChIKey: XYCWCOIUUFRLCR-ZVAWYAOSSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet aggregation induced by 20 uM adenosine 5'-diphosphate (ADP) in human platelet rich plasma (h-PRP).
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 448.48, ALogP 2.65, HBA 5, HBD 4, PSA 149.72, QED 0.32
Compound (SMILES): O=C1c2cc([N+](=O)[O-])ccc2-c2ccc3c4ccc5c6c(ccc(c7ccc1c2c73)c64)C(=O)c1cc([N+](=O)[O-])ccc1-5
InChIKey: KDVDMQVITMTCAH-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 546.49, ALogP 7.98, HBA 6, HBD 0, PSA 120.42, QED 0.09
Compound (SMILES): N=C(N)c1ccc(CNC(=O)c2cc(NS(=O)(=O)Cc3ccccc3)ccc2Sc2ccccc2)cc1
InChIKey: WFLQZFCVIXHCON-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibitory activity against coagulation factor VII was determined
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 530.68, ALogP 4.99, HBA 5, HBD 4, PSA 125.14, QED 0.17
Compound (SMILES): COc1c(NCCc2ccccc2)ccc(-c2ccccc2)c1CC(=O)NCc1ccc(C(=N)N)cc1
InChIKey: GXOLLDCZLSCRTK-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibitory activity against coagulation factor VII was determined
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 492.62, ALogP 5.16, HBA 4, HBD 4, PSA 100.23, QED 0.17
Compound (SMILES): Cc1nc2c(/C=C/Cc3ccccc3)cccn2c1N
InChIKey: BZRFLSDRDONQBE-BJMVGYQFSA-N
Target: Potassium-transporting ATPase (PROTEIN COMPLEX), Sus scrofa
UniProt: P18434
Assay: Inhibition of purified H+/K+ ATPase at pH 7.4 as released inorganic phosphate from ATP using hog stomach gastric membrane vesicles
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 263.34, ALogP 3.48, HBA 3, HBD 1, PSA 43.32, QED 0.79
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@H](C(=O)NCc1cccc(C(=O)O)c1)C(C)C
InChIKey: XUFSYXVSQNGXSZ-QSIITTNHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human beta-secretase
Measurement: IC50 > 91000 nM (pChEMBL 4.040999889373779)
Descriptors: MW 633.79, ALogP 1.48, HBA 7, HBD 7, PSA 203.03, QED 0.13
Compound (SMILES): O=CN1C2CCC1CC(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: CQSPEDPZNBMSKV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35 428 from the dopamine transporter in rat caudate putamen.
Measurement: Ki = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 357.4, ALogP 4.22, HBA 2, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): CSCC[C@@H](NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@H](C(=O)NCc1cccc(C(=O)O)c1)C(C)C
InChIKey: YGVJTFZHCAMHAC-QUBFWBSFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human beta-secretase
Measurement: IC50 > 91000 nM (pChEMBL 4.040999889373779)
Descriptors: MW 693.91, ALogP 2.21, HBA 8, HBD 7, PSA 203.03, QED 0.1
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@H](C(=O)NCc1cccc(C(=O)O)c1)C(C)C
InChIKey: YGVJTFZHCAMHAC-KGEMVMTLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human beta-secretase
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 693.91, ALogP 2.21, HBA 8, HBD 7, PSA 203.03, QED 0.1
Compound (SMILES): CCc1cccc(CC)c1Nc1nc(C)nc(NCc2ccc(C(F)(F)F)cc2)n1
InChIKey: MCAJSOGDZAJQAL-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I]CRF binding to human corticotropin releasing factor receptor 1
Measurement: Ki = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 415.46, ALogP 5.68, HBA 5, HBD 2, PSA 62.73, QED 0.52
Compound (SMILES): Cc1nc(N2CCC(O)CC2)c2[nH]c(-c3ccccc3)cc2n1
InChIKey: ZTNPJSNIJAOQOR-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Affinity for human neuropeptide Y receptor Y5, binding was evaluated in an in vitro radioligand [125I]PYY binding assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 308.38, ALogP 2.89, HBA 4, HBD 2, PSA 65.04, QED 0.76
Compound (SMILES): Cc1nc2cc(-c3ccccc3)nc-2c(N2CCCCC2CN(C)C)[nH]1
InChIKey: WYYDPKCALLJLPC-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Affinity for human neuropeptide Y receptor Y5, binding was evaluated in an in vitro radioligand [125I]PYY binding assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 349.48, ALogP 3.81, HBA 4, HBD 1, PSA 48.05, QED 0.78
Compound (SMILES): Cc1nc2cc(-c3ccccc3)nc-2c(N2CC(C)CC(C)C2)[nH]1
InChIKey: NVLHTSRJGWGBMO-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Affinity for human neuropeptide Y receptor Y5, binding was evaluated in an in vitro radioligand [125I]PYY binding assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 320.44, ALogP 4.37, HBA 3, HBD 1, PSA 44.81, QED 0.76
Compound (SMILES): CC(C)C[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: FGYIRRQWZFHAAV-WGNYYXNJSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: The compound was tested for binding inhibitory activity against Endothelin A receptor from porcine aortic smooth muscle membranes.
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 616.74, ALogP 0.25, HBA 7, HBD 8, PSA 198.59, QED 0.19
Compound (SMILES): N=C(N)c1ccc2[nH]c(C(=O)N3CCC(C(=O)NC(CC(=O)O)c4ccccc4)CC3)cc2c1
InChIKey: PYTVFHSWPMQZDQ-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet aggregation induced by 20 uM adenosine 5'-diphosphate (ADP) in human platelet rich plasma (h-PRP).
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 461.52, ALogP 2.64, HBA 4, HBD 5, PSA 152.37, QED 0.27
Compound (SMILES): CC(C)(CCCCOc1cc(-c2ccccc2)c2cc(Cl)ccc2n1)C(=O)O
InChIKey: NCPOSJDISHBOHE-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]LTB4 binding to Leukotriene B4 receptor in the guinea pig spleen membranes
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 397.9, ALogP 6.22, HBA 3, HBD 1, PSA 59.42, QED 0.46
Compound (SMILES): O=c1c2ccc(S(=O)(=O)c3ccc4c(=O)n5c6ccccc6nc5c5cccc3c45)c3cccc(c32)c2nc3ccccc3n12
InChIKey: PAZQQCMVOCVSQF-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: In vitro inhibitory activity against Bak-Bh3 peptide binding to the Bcl-2 using human myeloid leukemia cell line HL-60
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 602.63, ALogP 6.33, HBA 8, HBD 0, PSA 102.88, QED 0.23
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(C)C)NC1=O
InChIKey: KHRTUHCOJNQEQG-ARXLISONSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: The compound was tested for binding inhibitory activity against Endothelin A receptor from porcine aortic smooth muscle membranes.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 624.74, ALogP 1.22, HBA 6, HBD 6, PSA 189.8, QED 0.25
Compound (SMILES): O=C(CCNC(=O)[C@@H]1CCCNC1)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1
InChIKey: PYZNQWVWNZMBOX-LEAFIULHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding activity was measured using membranes of Hi5 cells expressing the human MC4R receptors
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 612.22, ALogP 3.35, HBA 7, HBD 3, PSA 121.25, QED 0.36
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: SKAQLGXFLUJOFD-RKIKMYMVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO to opioid receptor mu of rat fore brain membranes was determined
Measurement: Ki = 0.046 nM (pChEMBL 10.34000015258789)
Descriptors: MW 1574.99
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: GAJSGRRZVUBIIK-KOJVLITGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of [3H]- bremazocine to opioid receptor kappa of guinea pig cerebral membranes was determined
Measurement: Ki = 0.053 nM (pChEMBL 10.279999732971191)
Descriptors: MW 1645.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)=O)C(N)=O
InChIKey: YPKFXHKLRFOOIO-KOJVLITGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of [3H]- bremazocine to opioid receptor kappa of guinea pig cerebral membranes was determined
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 1645.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: QEBIZHIPFQMEOU-QCMAZGQWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO to opioid receptor mu of rat fore brain membranes was determined
Measurement: Ki = 0.043 nM (pChEMBL 10.369999885559082)
Descriptors: MW 1617.02
Compound (SMILES): CC(C)C[C@H]1NC(=O)CNC(=O)[C@@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: KDXFXKKQVRBOCH-FUMNGEBKSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: The compound was tested for binding inhibitory activity against Endothelin A receptor from porcine aortic smooth muscle membranes.
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 558.59, ALogP -1.71, HBA 7, HBD 8, PSA 218.82, QED 0.2
Compound (SMILES): CC(C)C[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: CDXSGCCZHDUESR-WGNYYXNJSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: The compound was tested for binding inhibitory activity against Endothelin A receptor from porcine aortic smooth muscle membranes.
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 600.67, ALogP -0.68, HBA 7, HBD 8, PSA 218.82, QED 0.19
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(C)C)NC1=O
InChIKey: KICGXPUIXJJCPI-PFHNCQMRSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: The compound was tested for binding inhibitory activity against Endothelin A receptor from porcine aortic smooth muscle membranes.
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 598.7, ALogP 0.73, HBA 6, HBD 7, PSA 198.59, QED 0.23
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@H](C(=O)NCc1cccc(C(=O)O)c1)C(C)C
InChIKey: XUFSYXVSQNGXSZ-QPGFMSSHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human beta-secretase
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 633.79, ALogP 1.48, HBA 7, HBD 7, PSA 203.03, QED 0.13
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@H](C(=O)NCc1cccc(C(=O)O)c1)C(C)C)C(C)C
InChIKey: ZRZMPGJQZBLIMC-CADLLZAKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human beta-secretase
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 619.76, ALogP 1.09, HBA 7, HBD 7, PSA 203.03, QED 0.13
Compound (SMILES): CCC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@H](C(=O)NCc1cccc(C(=O)O)c1)C(C)C
InChIKey: BNFDVVZQUBGLIW-YLGVKUCZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human beta-secretase
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 619.76, ALogP 1.23, HBA 7, HBD 7, PSA 203.03, QED 0.13
Compound (SMILES): O=C(O)CCCCCOc1cc(-c2ccccc2)cc(-c2ccccc2)n1
InChIKey: FJLSNSKSKQBOKK-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]LTB4 binding to Leukotriene B4 receptor in the guinea pig spleen membranes.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 361.44, ALogP 5.44, HBA 3, HBD 1, PSA 59.42, QED 0.52
Compound (SMILES): CN(C)/N=N/c1ccc2ncnc(Nc3cccc(Cl)c3)c2c1
InChIKey: YTSMRZMCUJMHHR-QURGRASLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibition of Epidermal growth factor receptor tyrosine kinase isolated from A431 (human carcinoma).
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 326.79, ALogP 4.59, HBA 5, HBD 1, PSA 65.77, QED 0.56
Compound (SMILES): CN(c1ccccc1)c1ncnc2ccc(N)cc12
InChIKey: PSXWUNUQIWYMMT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibition of Epidermal growth factor receptor tyrosine kinase isolated from A431 (human carcinoma).
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 250.31, ALogP 2.98, HBA 4, HBD 1, PSA 55.04, QED 0.71
Compound (SMILES): CC(C)C[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: SMYZXXFBTNWPLI-AOGDTGQESA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: The compound was tested for binding inhibitory activity against Endothelin A receptor from porcine aortic smooth muscle membranes.
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 612.73, ALogP 0.98, HBA 6, HBD 7, PSA 198.59, QED 0.23
Compound (SMILES): CC(C)C[C@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](C(C)C)NC1=O
InChIKey: QHKOFVLBKZCLQM-RYIFMDQWSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: The compound was tested for binding inhibitory activity against Endothelin A receptor from porcine aortic smooth muscle membranes.
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 626.76, ALogP 1.37, HBA 6, HBD 7, PSA 198.59, QED 0.22
Compound (SMILES): CCCN(c1cncnc1)C1CCN(C[C@H]2CN([C@H](CC3CCC3)C(=O)O)C[C@@H]2c2cccc(F)c2)CC1
InChIKey: XIUXJGLXQIZUKO-TUMTZTIRSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement inhibition of 125-I labeled MIP-alpha from CCR5 receptor expressed on CHO cell membranes
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 523.7, ALogP 4.66, HBA 6, HBD 1, PSA 72.8, QED 0.46
Compound (SMILES): CC(C)C[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: ZRXOHTRRAGYECH-FYQRJBHISA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: The compound was tested for binding inhibitory activity against Endothelin A receptor from porcine aortic smooth muscle membranes.
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 596.73, ALogP 0.74, HBA 6, HBD 6, PSA 172.73, QED 0.28
Compound (SMILES): CC(C)C[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: ZNQOPZHWWHVGAE-WGNYYXNJSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: The compound was tested for binding inhibitory activity against Endothelin A receptor from porcine aortic smooth muscle membranes.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 571.68, ALogP 0.35, HBA 6, HBD 5, PSA 174.01, QED 0.31
Compound (SMILES): CC(C)C[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: DYIGIBWBWGRQGK-CWVBCOCOSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: The compound was tested for binding inhibitory activity against Endothelin A receptor from porcine aortic smooth muscle membranes.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 561.64, ALogP -0.93, HBA 7, HBD 6, PSA 202.69, QED 0.24
Compound (SMILES): Cc1c(OCCCCC(C)(C)C(=O)O)nc2ccccc2c1-c1ccccc1
InChIKey: KFXFAQHQWGIVNM-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]LTB4 binding to Leukotriene B4 receptor in the guinea pig spleen membranes
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 377.48, ALogP 5.87, HBA 3, HBD 1, PSA 59.42, QED 0.5
Compound (SMILES): O=C(O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(N(CC3CC3)c3ncccn3)CC2)[C@@H](c2cccc(F)c2)C1
InChIKey: IJCIMXNTVMTNCZ-RFYMFKDESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement inhibition of 125-I labeled MIP-alpha from CCR5 receptor expressed on CHO cell membranes
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 535.71, ALogP 4.66, HBA 6, HBD 1, PSA 72.8, QED 0.45
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: YPMHLPXJDBRWGI-RKIKMYMVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of [3H]- bremazocine to opioid receptor kappa of guinea pig cerebral membranes was determined
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 1574.99
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: VHVIPVXSSPHTLQ-RKIKMYMVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of [3H]- bremazocine to opioid receptor kappa of guinea pig cerebral membranes was determined
Measurement: Ki = 0.021 nM (pChEMBL 10.680000305175781)
Descriptors: MW 1574.99
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: YJWWDMIBFHCVMQ-QCMAZGQWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of [3H]- bremazocine to opioid receptor kappa of guinea pig cerebral membranes was determined
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 1617.02
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: XGEAMMXPZMVORY-QCMAZGQWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of [3H]- bremazocine to opioid receptor kappa of guinea pig cerebral membranes was determined
Measurement: Ki = 0.024 nM (pChEMBL 10.619999885559082)
Descriptors: MW 1617.02
Compound (SMILES): CC(C)C[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: XLUCRORHJQMGJU-KVFWAJHPSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: The compound was tested for binding inhibitory activity against Endothelin A receptor from porcine aortic smooth muscle membranes.
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 638.77, ALogP 1.61, HBA 6, HBD 6, PSA 189.8, QED 0.24
Compound (SMILES): CC(=O)N1C2CCC1CC(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: KXVANVFVPHMDSA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35 428 from the dopamine transporter in rat caudate putamen.
Measurement: Ki = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 371.43, ALogP 4.61, HBA 2, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): CC(C)C[C@H]1NC(=O)[C@H](c2cccs2)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: KXUDUVUGZWJNHV-PFGYYQCGSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: The compound was tested for binding inhibitory activity against Endothelin A receptor from porcine aortic smooth muscle membranes.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 650.76, ALogP 1.61, HBA 7, HBD 6, PSA 189.8, QED 0.22
Compound (SMILES): CC(C)C[C@H]1NC(=O)[C@H](C2=CCC=CC2)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: ITNKUOMWUJUGOI-OFQZWMMDSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: The compound was tested for binding inhibitory activity against Endothelin A receptor from porcine aortic smooth muscle membranes.
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 646.75, ALogP 1.45, HBA 6, HBD 6, PSA 189.8, QED 0.25
Compound (SMILES): CC(C)C[C@H]1NC(=O)[C@H](c2ccccc2)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: JKXUWOAACOJCSF-OFQZWMMDSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: The compound was tested for binding inhibitory activity against Endothelin A receptor from porcine aortic smooth muscle membranes.
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 644.73, ALogP 1.55, HBA 6, HBD 6, PSA 189.8, QED 0.22
Compound (SMILES): N=C(N)c1ccc2oc(C(=O)NCCC(=O)NC(CCc3c[nH]c4ccccc34)CC(=O)O)cc2c1
InChIKey: RRGXBJFKNMETRL-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet aggregation induced by 20 uM adenosine 5'-diphosphate (ADP) in human platelet rich plasma (h-PRP).
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 489.53, ALogP 2.91, HBA 5, HBD 6, PSA 174.3, QED 0.14
Compound (SMILES): N=C(N)c1ccc(CNC(=O)Cc2c(-c3cccc(N)c3)ccc(NCc3ccccc3)c2F)cc1
InChIKey: COQVFDLYAJKUNP-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibitory activity against coagulation factor VII was determined
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 481.58, ALogP 4.83, HBA 4, HBD 5, PSA 117.02, QED 0.13
Compound (SMILES): CCC(CNS(=O)(=O)C(C)C)c1ccc(C(C)(C)C)cc1
InChIKey: VYXUHCXIPOIIAP-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Tested for potentiation towards human iGluR4 receptor expressed in HEK293 cells
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 311.49, ALogP 3.81, HBA 2, HBD 1, PSA 46.17, QED 0.87
Compound (SMILES): CC(CNS(=O)(=O)C(C)C)c1ccc(-c2ccsc2)cc1
InChIKey: QFAUPDBCVKBKSH-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Tested for potentiation towards human iGluR4 receptor expressed in HEK293 cells
Measurement: EC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 323.48, ALogP 3.85, HBA 3, HBD 1, PSA 46.17, QED 0.88
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1cc(F)ccc1F)Oc1ccccc1-3
InChIKey: ZVALABNDJZPNNC-QRVIBDJDSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration (EC50) against human progesterone receptor expressed in CV-1 cell
Measurement: EC50 = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 401.46, ALogP 7.13, HBA 2, HBD 1, PSA 21.26, QED 0.47
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccc(F)cc1F)Oc1ccccc1-3
InChIKey: SPUBTRMPNKJDHZ-FMCGGJTJSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration (EC50) against human progesterone receptor expressed in CV-1 cell
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 401.46, ALogP 7.13, HBA 2, HBD 1, PSA 21.26, QED 0.47
Compound (SMILES): CC(CNS(C)(=O)=O)c1ccc(-c2ccsc2)cc1
InChIKey: AVBQYBDVMGZFKN-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Tested for potentiation towards human iGluR4 receptor expressed in HEK293 cells
Measurement: EC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 295.43, ALogP 3.07, HBA 3, HBD 1, PSA 46.17, QED 0.92
Compound (SMILES): CC(C)S(=O)(=O)NCCc1ccc(-c2ccccc2F)cc1
InChIKey: LTLQGMJEBFLNOB-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Tested for potentiation towards human iGluR4 receptor expressed in HEK293 cells
Measurement: EC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 321.42, ALogP 3.36, HBA 2, HBD 1, PSA 46.17, QED 0.89
Compound (SMILES): CC(CN)c1ccc(-c2ccccc2F)cc1
InChIKey: LPACSDZEDNCENM-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Tested for potentiation towards human iGluR4 receptor expressed in HEK293 cells
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 229.3, ALogP 3.55, HBA 1, HBD 1, PSA 26.02, QED 0.86
Compound (SMILES): COc1ccc2oc(-c3ccccc3)cc(=O)c2c1
InChIKey: XZQLSABETMKIGG-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP expressed in MDCK cells using Hoechst 33342 staining
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 252.27, ALogP 3.47, HBA 3, HBD 0, PSA 39.44, QED 0.7
Compound (SMILES): CSCC[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)c1nnc([C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CCCN=C(N)N)o1
InChIKey: RTZYBAJJMHFJNL-BHEJXMHWSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Affinity for rat Tachykinin receptor 1 determined in displacement screening by using radioligand 3,4-[3H]-(L-Pro e2) SP.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1315.61
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)c1nc(CN[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(N)=O)no1
InChIKey: CLOYIHNFHCKMMP-VWGYHWLBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: The compound was tested for binding affinity towards rat Opioid receptor mu 1 by displacing [3H]DAMGO.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 799.89, ALogP -0.39, HBA 13, HBD 9, PSA 288.36, QED 0.06
Compound (SMILES): C[C@@H]1C[C@H](C)N1C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)CC2N(C)C1
InChIKey: DUKNIHFTDAXJON-MUIJYRPGSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor using [125I]DOI as radioligand
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 335.45, ALogP 3.05, HBA 2, HBD 1, PSA 39.34, QED 0.87
Compound (SMILES): CCCCCCCC(=O)OC[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: RWVGCMDBWHDKKY-HJOGWXRNSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity to cloned human growth hormone secretagogue receptor type 1 in a competitive binding assay with [35S]MK-0677 as a radiolabeled ligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 532.68, ALogP 2.14, HBA 6, HBD 4, PSA 156.69, QED 0.17
Compound (SMILES): Oc1cc2c(cc1O)C1c3ccccc3CCN1CC2
InChIKey: ORHIGFQDQVYZPJ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity towards dopamine receptor D1 using [3H]SCH-23390 was determined in rat striatal membranes
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 267.33, ALogP 2.6, HBA 3, HBD 2, PSA 43.7, QED 0.72
Compound (SMILES): CCCCCCCCN(CCCCCCCC)C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(C)=O)C(C)C
InChIKey: NUFOBLSTYVVCSD-GFLPGQDNSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Affinity for SH2 domain of src in Sf9 insect cells
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 696.87, ALogP 5.4, HBA 6, HBD 5, PSA 174.37, QED 0.07
Compound (SMILES): CCCCCCN(CCCCCC)C(=O)[C@@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(C)=O)C(C)C
InChIKey: WKENBZRMFRFVRD-UIUQJESISA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Affinity for SH2 domain of src in Sf9 insect cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 640.76, ALogP 3.84, HBA 6, HBD 5, PSA 174.37, QED 0.1
Compound (SMILES): COCC(=O)NCCC(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1
InChIKey: KGDZBOMXHSDSOS-RUZDIDTESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding activity was measured using membranes of Hi5 cells expressing the human MC4R receptors
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 573.14, ALogP 3, HBA 7, HBD 2, PSA 118.45, QED 0.4
Compound (SMILES): C=CCN(c1ccccn1)C1CCN(C[C@H]2CN(C(=O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1
InChIKey: RHFUWIXPHXRNRE-LMSSTIIKSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement inhibition of 125-I labeled MIP-alpha from CCR5 receptor expressed on CHO cell membranes
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 486.7, ALogP 5.36, HBA 4, HBD 0, PSA 39.68, QED 0.47
Compound (SMILES): NS(=O)(=O)Oc1ccc2oc(-c3ccccc3)cc(=O)c2c1
InChIKey: SINVGWFSVRDHJU-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory activity against purified human steroid sulfatase (STS)
Measurement: IC50 = 672 nM (pChEMBL 6.170000076293945)
Descriptors: MW 317.32, ALogP 2.04, HBA 5, HBD 1, PSA 99.6, QED 0.8
Compound (SMILES): NS(=O)(=O)Oc1ccc2oc(C3C4CC5CC3CC5C4)cc(=O)c2c1
InChIKey: WUMWHKGJYXXQJK-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory activity against purified human steroid sulfatase (STS)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 361.42, ALogP 2.52, HBA 5, HBD 1, PSA 99.6, QED 0.91
Compound (SMILES): CC1CN(CCCn2c3ccccc3c3ccccc32)CC(C)N1CCCCCCN=C=S
InChIKey: MUVARIKITYVRFW-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity was evaluated using [3H]WIN-35428 binding to dopamine transporter (DAT) in rat caudate-putamen
Measurement: IC50 = 86.7 nM (pChEMBL 7.059999942779541)
Descriptors: MW 462.71, ALogP 6.24, HBA 5, HBD 0, PSA 23.77, QED 0.19
Compound (SMILES): CC1CN(CCCn2c3ccccc3c3ccccc32)CC(C)N1CCN=C=S
InChIKey: AGJBKBQANMMVEF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity was evaluated using [3H]WIN-35428 binding to dopamine transporter (DAT) in rat caudate-putamen
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 406.6, ALogP 4.68, HBA 5, HBD 0, PSA 23.77, QED 0.42
Compound (SMILES): CC1CN(CCCn2c3ccccc3c3ccccc32)CC(C)N1CCCN=C=S
InChIKey: RXCZIMJGLPSJGI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity was evaluated using [3H]WIN-35428 binding to dopamine transporter (DAT) in rat caudate-putamen
Measurement: IC50 = 523 nM (pChEMBL 6.28000020980835)
Descriptors: MW 420.63, ALogP 5.07, HBA 5, HBD 0, PSA 23.77, QED 0.29
Compound (SMILES): O=c1cc(-c2ccccc2)oc2ccc(O)cc12
InChIKey: GPZYYYGYCRFPBU-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 238.24, ALogP 3.17, HBA 3, HBD 1, PSA 50.44, QED 0.71
Compound (SMILES): CC(=O)C1=CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@]12C
InChIKey: VRRHHTISESGZFN-TYKSMWHLSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human testicular steroid 17-alpha-hydroxylase
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 312.45, ALogP 4.64, HBA 2, HBD 0, PSA 34.14, QED 0.71
Compound (SMILES): C[C@@H](O)C1CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: RWBRUCCWZPSBFC-CQYXPZJXSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human testicular steroid 17-alpha-hydroxylase
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 316.49, ALogP 4.52, HBA 2, HBD 1, PSA 37.3, QED 0.77
Compound (SMILES): C=CCN(c1cccnc1)C1CCN(C[C@H]2CN(C(=O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1
InChIKey: YTDFWQAHEGHFQA-BHBYDHKZSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement inhibition of 125-I labeled MIP-alpha from CCR5 receptor expressed on CHO cell membranes
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 486.7, ALogP 5.36, HBA 4, HBD 0, PSA 39.68, QED 0.47
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC1=O
InChIKey: JRELUEXUJRRKQF-OKZCYYNBSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: The compound was tested for binding inhibitory activity against Endothelin A receptor from porcine aortic smooth muscle membranes.
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 624.74, ALogP 1.27, HBA 6, HBD 7, PSA 198.59, QED 0.24
Compound (SMILES): CN(c1nc2ccccc2s1)C1CCN(CCCCOc2ccc(F)cc2)CC1
InChIKey: PZPXREFPAFDHNG-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: In vitro inhibition of K+ induced contractions of the isolated rat aorta.
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 413.56, ALogP 5.2, HBA 5, HBD 0, PSA 28.6, QED 0.48
Compound (SMILES): CC(O)C1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C
InChIKey: QAAQQTDJEXMIMF-ODDGTZINSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human testicular steroid 17-alpha-hydroxylase
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 318.5, ALogP 4.31, HBA 2, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): C[C@]12CC[C@H](O)CC1=CCC1C2CC[C@]2(C)/C(=N/N)CCC12
InChIKey: WTKFUDDFHUANII-APQDWZQQSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human testicular steroid 17-alpha-hydroxylase
Measurement: IC50 = 6480 nM (pChEMBL 5.190000057220459)
Descriptors: MW 302.46, ALogP 3.62, HBA 3, HBD 2, PSA 58.61, QED 0.41
Compound (SMILES): C[C@]12CC[C@H](O)CC1=CCC1C2CC[C@]2(C)/C(=N/O)CCC12
InChIKey: WNJVMVZIGIACNN-KXTMIPDSSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human testicular steroid 17-alpha-hydroxylase
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 303.45, ALogP 4.14, HBA 3, HBD 2, PSA 52.82, QED 0.4
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1cccc(Br)c1)Oc1ccccc1-3
InChIKey: SIBOLJWNOCJSKE-UCQKPKSFSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration (EC50) against human progesterone receptor expressed in CV-1 cell
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 444.37, ALogP 7.61, HBA 2, HBD 1, PSA 21.26, QED 0.42
Compound (SMILES): Fc1ccc(C(OCCC2CCN(Cc3cc4ccccc4s3)CC2)c2ccc(F)cc2)cc1
InChIKey: IBKOZXQELVZJBY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards dopamine transporter (DAT) by using [125I]RTI-55 radioligand
Measurement: Ki = 1.61 nM (pChEMBL 8.789999961853027)
Descriptors: MW 477.62, ALogP 7.59, HBA 3, HBD 0, PSA 12.47, QED 0.26
Compound (SMILES): CCS(=O)(=O)NCC(C)c1ccc(-c2ccccc2F)cc1
InChIKey: WHARFWMGFDHURN-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Tested for potentiation towards human iGluR4 receptor expressed in HEK293 cells
Measurement: EC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 321.42, ALogP 3.54, HBA 2, HBD 1, PSA 46.17, QED 0.88
Compound (SMILES): CCCS(=O)(=O)NCC(C)c1ccc(-c2ccccc2F)cc1
InChIKey: QTWVFESTJNYHEH-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Tested for potentiation towards human iGluR4 receptor expressed in HEK293 cells
Measurement: EC50 = 23800 nM (pChEMBL 4.619999885559082)
Descriptors: MW 335.44, ALogP 3.93, HBA 2, HBD 1, PSA 46.17, QED 0.83
Compound (SMILES): CSCC[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)c1n[nH]c([C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CCCN=C(N)N)n1
InChIKey: RMFFCIHXOAESTP-BHEJXMHWSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Affinity for rat Tachykinin receptor 1 determined in displacement screening by using radioligand 3,4-[3H]-(L-Pro e2) SP.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1314.63
Compound (SMILES): COc1cccc(-c2ccc3c(c2)C[C@@H]2OC(=O)C(C)(CCCCC(=N)N)[C@@H]32)c1
InChIKey: IHKFYTGOIRWQFJ-RJHJHSSFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin was determined
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 392.5, ALogP 4.43, HBA 4, HBD 2, PSA 85.4, QED 0.32
Compound (SMILES): CC(CNS(=O)(=O)C(F)(F)F)c1ccc(-c2ccccc2F)cc1
InChIKey: IBHFIFRDYCECIF-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Tested for potentiation towards human iGluR4 receptor expressed in HEK293 cells
Measurement: EC50 = 32900 nM (pChEMBL 4.480000019073486)
Descriptors: MW 361.36, ALogP 4.04, HBA 2, HBD 1, PSA 46.17, QED 0.82
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)C(C)C)[C@@H](O)CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C
InChIKey: ZOKFLNKOOLPJJD-PMEJUPLUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human beta-secretase
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 921.06, ALogP -1.09, HBA 12, HBD 12, PSA 361.85, QED 0.05
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)C(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: XEURVBDBIQEOAJ-LMFHWLLXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human beta-secretase
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 995.21, ALogP 0.04, HBA 13, HBD 12, PSA 361.85, QED 0.04