lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)Nc1ccc(C[C@@H](NC(=O)[C@H](Cc2ccc(NC(=O)[C@@H]3CC(=O)NC(=O)N3)cc2)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@H](C)C(N)=O)cc1
InChIKey: DBFMDJLIDCIENR-YAYFWMKNSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonism of human GnHR receptor, determined in a reporter gene assay in HEK293 cells
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 1631.3
Compound (SMILES): CC(=O)Nc1ccc(C[C@@H](NC(=O)[C@H](Cc2ccc(NC(=O)c3cc(O)nc(O)n3)cc2)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@H](C)C(N)=O)cc1
InChIKey: PCIZSLQXANLSNE-MNPJSODQSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonism of human GnHR receptor, determined in a reporter gene assay in HEK293 cells
Measurement: IC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 1629.28
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc3c(c2)CCC(NS(=O)(=O)c2cccs2)CC3)c1-c1ccc(C(F)(F)F)cc1
InChIKey: MLJWCPIALKPLOS-UHFFFAOYSA-N
Target: Apolipoprotein B-100 (SINGLE PROTEIN), Homo sapiens
UniProt: P04114
Assay: Inhibition of apolipoprotein B (apoB) secreted by human hepatoma cells (Hep G2) at 100 nM
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 584.69, ALogP 7.22, HBA 4, HBD 2, PSA 75.27, QED 0.24
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCn3ccnc3)c3ccccc23)cc1
InChIKey: FJPAWJIHSPCJMR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Kd value and murine Mitogen-activated protein kinase p38 alpha complex was calculated
Measurement: Kd = 0.074 nM (pChEMBL 10.130000114440918)
Descriptors: MW 508.63, ALogP 6.55, HBA 6, HBD 2, PSA 86, QED 0.26
Compound (SMILES): NC(CS)CC1CCCCC1
InChIKey: GZRRKQOVRJEUJB-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Compound was tested for inhibitory potency against aminopeptidase N from hog kidney, using [3H]Leu-enkephalin as substrate
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 173.32, ALogP 2.21, HBA 2, HBD 2, PSA 26.02, QED 0.63
Compound (SMILES): CCCCCCCc1ccc(C2N[C@H](C(=O)O)CS2)cc1
InChIKey: TUQUHRCLBNPXKK-VYRBHSGPSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Antagonist activity against human S1P3 receptor assessed as inhibition of S1P-induced intracellular calcium mobilization in CHO-K1 cells
Measurement: IC50 = 13050 nM (pChEMBL 4.880000114440918)
Descriptors: MW 307.46, ALogP 3.99, HBA 3, HBD 2, PSA 49.33, QED 0.71
Compound (SMILES): CCCCCCCCCc1cccc(C2N[C@H](C(=O)O)CS2)c1
InChIKey: MVUHWGBCNOCPCB-ZENAZSQFSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Antagonist activity against human S1P3 receptor assessed as inhibition of S1P-induced intracellular calcium mobilization in CHO-K1 cells
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 335.51, ALogP 4.77, HBA 3, HBD 2, PSA 49.33, QED 0.6
Compound (SMILES): O=C(O)Cc1nn(Cc2nc3cc(C(F)(F)F)ccc3o2)c(=O)c2ccccc12
InChIKey: QKRGDZKQCDTVMW-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitory activity against aldose reductase isolated from human placenta
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 403.32, ALogP 3.23, HBA 6, HBD 1, PSA 98.22, QED 0.56
Compound (SMILES): O=C(O)Cc1nn(Cc2nc3cc(Cl)ccc3o2)c(=O)c2ccccc12
InChIKey: LURVWPRCGVAWKT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitory activity against aldose reductase isolated from human placenta
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 369.76, ALogP 2.87, HBA 6, HBD 1, PSA 98.22, QED 0.59
Compound (SMILES): COc1cc(/C=C(\C#N)C(N)=O)cc(CSc2cccc3ccccc23)c1O
InChIKey: IRGAHACBXIFFNJ-CXUHLZMHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against epidermal growth factor receptor (EGFR)
Measurement: IC50 = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 390.46, ALogP 4.24, HBA 5, HBD 2, PSA 96.34, QED 0.37
Compound (SMILES): CC(C)(C)OC(=O)N1Cc2[nH]c3ccccc3c2CC1C(=O)N[C@@H]1CCCN2C(=O)N(Cc3ccccc3)C(=O)C[C@H]12
InChIKey: FDHQBDVFBBZMOU-WJNKLNLJSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity by competitive inhibition of the radioligand [3H]pCCK-8 at Cholecystokinin type A receptor from rat pancreas
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 571.68, ALogP 4.33, HBA 5, HBD 2, PSA 115.05, QED 0.48
Compound (SMILES): CCc1ccc(OCC(O)CNC(C)C)cc1
InChIKey: OMSWREDBGOSTLF-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Activity at beta-1 adrenergic receptor
Measurement: Kd = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 237.34, ALogP 1.99, HBA 3, HBD 2, PSA 41.49, QED 0.76
Compound (SMILES): CC(C)N1Cc2cccc3c2N(Cc2c(-c4noc(C5CC5)n4)ncn2-3)C1=O
InChIKey: WMJHBDVECGDLPF-UHFFFAOYSA-N
Target: GABA A receptor alpha-6/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Displacement of [3H]-Ro- 15-4513 from alpha-6 beta2 gamma2 subunits of Rat GABA-A receptor expressed in Sf-9 insect cell membranes
Measurement: Ki > 589 nM (pChEMBL 6.230000019073486)
Descriptors: MW 376.42, ALogP 3.46, HBA 6, HBD 0, PSA 80.29, QED 0.7
Compound (SMILES): N#C[C@@H](N[C@@H]1CCCN2C(=O)N(Cc3ccccc3)C(=O)C[C@H]12)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1
InChIKey: JCHUBWCVTUOLIZ-VWPRMMSESA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity by competitive inhibition of the radioligand [3H]pCCK-8 at Cholecystokinin type A receptor from rat pancreas
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 604.71, ALogP 4.87, HBA 6, HBD 3, PSA 130.56, QED 0.24
Compound (SMILES): N#C[C@H](N[C@@H]1CCCN2C(=O)N(Cc3ccccc3)C(=O)C[C@H]12)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1
InChIKey: JCHUBWCVTUOLIZ-OKDNLZPVSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity by competitive inhibition of the radioligand [3H]pCCK-8 at Cholecystokinin type A receptor from rat pancreas
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 604.71, ALogP 4.87, HBA 6, HBD 3, PSA 130.56, QED 0.24
Compound (SMILES): O=C(CCl)c1cc(Br)cs1
InChIKey: OPHPHNFENFXVBJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory activity against glycogen synthase kinase-3 (GSK-3beta).
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 239.52, ALogP 2.93, HBA 2, HBD 0, PSA 17.07, QED 0.57
Compound (SMILES): Cc1nc2c(s1)C(=O)C=C(Nc1ccc(Br)cc1)C2=O
InChIKey: QTYJHUPQAFVRBW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of Cyclin-dependent kinase 4 (CDK4/cyclin Dl)
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 349.21, ALogP 3.59, HBA 5, HBD 1, PSA 59.06, QED 0.9
Compound (SMILES): Cc1nc2c(s1)C(=O)C=C(Nc1ccc(I)cc1)C2=O
InChIKey: GEPGTRXJMIXSCB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of Cyclin-dependent kinase 4 (CDK4/cyclin Dl)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 396.21, ALogP 3.43, HBA 5, HBD 1, PSA 59.06, QED 0.79
Compound (SMILES): O=C(O)Cc1nn(Cc2nc3cc(Cl)cc(Cl)c3o2)c(=O)c2ccccc12
InChIKey: FTPBFNMYCGQFGU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitory activity against aldose reductase isolated from human placenta
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 404.21, ALogP 3.52, HBA 6, HBD 1, PSA 98.22, QED 0.56
Compound (SMILES): COC(=O)NC1Cc2ccc(NC(=O)c3cc(C)cc(C)c3-c3ccc(Cl)cc3)cc2C1
InChIKey: QEEDOZCUASXVAK-UHFFFAOYSA-N
Target: Apolipoprotein B-100 (SINGLE PROTEIN), Homo sapiens
UniProt: P04114
Assay: Inhibition of apolipoprotein B (apoB) secreted by human hepatoma cells (Hep G2) at 100 nM
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 448.95, ALogP 5.7, HBA 3, HBD 2, PSA 67.43, QED 0.54
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(c2ccccc2)=C(C(=O)OCc2ccccc2)C1/C=C/c1ccc([N+](=O)[O-])cc1
InChIKey: MKJBPNDMVHMFKS-GWPBTKMXSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity against cloned human adenosine A3 receptor by radioligand binding assay using [125I]-AB-MECA.
Measurement: Ki = 72.4 nM (pChEMBL 7.139999866485596)
Descriptors: MW 524.57, ALogP 6.66, HBA 7, HBD 1, PSA 111.26, QED 0.15
Compound (SMILES): COn1c(=O)n2c3c(cccc31)-n1cnc(-c3noc(C4CC4)n3)c1C2
InChIKey: TZOCFNOFVIRARU-UHFFFAOYSA-N
Target: GABA A receptor alpha-6/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Displacement of [3H]-Ro- 15-4513 from alpha-6 beta2 gamma2 subunits of Rat GABA-A receptor expressed in Sf-9 insect cell membranes
Measurement: Ki > 589 nM (pChEMBL 6.230000019073486)
Descriptors: MW 350.34, ALogP 1.34, HBA 9, HBD 0, PSA 92.9, QED 0.49
Compound (SMILES): COc1cccc(N2CCN(Cc3cn(-c4ccccc4)c(-c4ccccc4)n3)CC2)c1
InChIKey: AZHSETOUVUIVCI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity for Dopamine D2 receptor of rat using [3H]YM-09151 as radioligand
Measurement: IC50 = 167.5 nM (pChEMBL 6.78000020980835)
Descriptors: MW 424.55, ALogP 4.87, HBA 5, HBD 0, PSA 33.53, QED 0.44
Compound (SMILES): COc1ccc(N2CCN(Cc3cn(-c4ccccc4)c(-c4ccccc4)n3)CC2)cc1
InChIKey: JFBBVXDQTARMEM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity for Dopamine D2 receptor of rat using [3H]YM-09151 as radioligand
Measurement: IC50 = 5796 nM (pChEMBL 5.239999771118164)
Descriptors: MW 424.55, ALogP 4.87, HBA 5, HBD 0, PSA 33.53, QED 0.44
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3ccccc3COc3ccccc3)ccc2n1
InChIKey: OKDOCDUEZGMGQH-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Compound was evaluated for its ability to displace [3H]nociceptin ( 0.5 nM ) binding from Opioid receptor like 1 expressed in HeLa cells
Measurement: Ki = 50.7 nM (pChEMBL 7.289999961853027)
Descriptors: MW 383.45, ALogP 4.96, HBA 4, HBD 2, PSA 77.24, QED 0.51
Compound (SMILES): CC(C)N1CCC(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)CC1
InChIKey: OTBVEXMPXATWMB-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity at human tachykinin receptor 1 by measuring its ability to displace [125I]-labeled substance P from the cloned receptor expressed in CHO cells.
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 459.47, ALogP 6.68, HBA 2, HBD 0, PSA 12.47, QED 0.45
Compound (SMILES): CN1CCC(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)CC1
InChIKey: NLHMBBKPLFEDFA-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity at human tachykinin receptor 1 by measuring its ability to displace [125I]-labeled substance P from the cloned receptor expressed in CHO cells.
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 431.42, ALogP 5.9, HBA 2, HBD 0, PSA 12.47, QED 0.55
Compound (SMILES): C[C@@H](O)C(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: SOCZUFBAHPKXRX-RETDVDAXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease cleavage of V-S-Q-N-(b-naphthylalanine)-P-I-V
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 573.73, ALogP 2.93, HBA 8, HBD 6, PSA 149.38, QED 0.2
Compound (SMILES): CN(C)c1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
InChIKey: BAFBTALEMBECSK-UHFFFAOYSA-N
Target: Dihydropteroate synthetase, putative (SINGLE PROTEIN), Plasmodium berghei str. ANKA
UniProt: A0A113T0T6
Assay: Inhibitory activity against dihydropteroic acid synthase (SYN) from Plasmodium berghei
Measurement: IC50 = 21510 nM (pChEMBL 4.670000076293945)
Descriptors: MW 276.36, ALogP 2.17, HBA 4, HBD 1, PSA 63.4, QED 0.87
Compound (SMILES): Cc1nc2c(s1)C(=O)C=C(Nc1ccc(O)cc1)C2=O
InChIKey: KEZUKTIACSLGCU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of Cyclin-dependent kinase 4 (CDK4/cyclin Dl)
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 286.31, ALogP 2.53, HBA 6, HBD 2, PSA 79.29, QED 0.83
Compound (SMILES): CCC(C1=C(O)OC(CC(C)C)(CC(C)C)CC1=O)c1ccccc1
InChIKey: HOFNTYBZLLQFBP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: HIV Protease inhibitory activity
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 344.5, ALogP 5.77, HBA 3, HBD 1, PSA 46.53, QED 0.68
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc3c(c2)CC(NS(=O)(=O)c2cccs2)C3)c1-c1ccc(Cl)cc1
InChIKey: SCIQVOYRQAZVMN-UHFFFAOYSA-N
Target: Apolipoprotein B-100 (SINGLE PROTEIN), Homo sapiens
UniProt: P04114
Assay: Inhibition of apolipoprotein B (apoB) secreted by human hepatoma cells (Hep G2) at 100 nM
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 523.08, ALogP 6.07, HBA 4, HBD 2, PSA 75.27, QED 0.32
Compound (SMILES): Cc1cc(C)c(-c2ccc(C(F)(F)F)cc2)c(C(=O)Nc2ccc3c(c2)C[C@@H](NS(=O)(=O)c2cccs2)C3)c1
InChIKey: MUSVRXWCIMGFPH-DEOSSOPVSA-N
Target: Apolipoprotein B-100 (SINGLE PROTEIN), Homo sapiens
UniProt: P04114
Assay: Inhibition of apolipoprotein B (apoB) secreted by human hepatoma cells (Hep G2) at 100 nM
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 570.66, ALogP 6.75, HBA 4, HBD 2, PSA 75.27, QED 0.27
Compound (SMILES): Cc1cc(C)c(-c2ccc(C(F)(F)F)cc2)c(C(=O)Nc2ccc3c(c2)C[C@H](NS(=O)(=O)c2cccs2)C3)c1
InChIKey: MUSVRXWCIMGFPH-XMMPIXPASA-N
Target: Apolipoprotein B-100 (SINGLE PROTEIN), Homo sapiens
UniProt: P04114
Assay: Inhibition of apolipoprotein B (apoB) secreted by human hepatoma cells (Hep G2) at 100 nM
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 570.66, ALogP 6.75, HBA 4, HBD 2, PSA 75.27, QED 0.27
Compound (SMILES): CC(C)(CO)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)CO
InChIKey: VIOAGXZZZUYDKF-QEGGNFSNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease cleavage of V-S-Q-N-(b-naphthylalanine)-P-I-V
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 575.7, ALogP 1.51, HBA 9, HBD 7, PSA 169.61, QED 0.16
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(CO)CO
InChIKey: CHMRPYLEKGNQDE-QEGGNFSNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease cleavage of V-S-Q-N-(b-naphthylalanine)-P-I-V
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 575.7, ALogP 1.51, HBA 9, HBD 7, PSA 169.61, QED 0.17
Compound (SMILES): Cc1ccccc1-c1noc(Cn2nc(CC(=O)O)c3ccccc3c2=O)n1
InChIKey: MIGOKAKNQQTPHE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitory activity against aldose reductase isolated from human placenta
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 376.37, ALogP 2.43, HBA 7, HBD 1, PSA 111.11, QED 0.57
Compound (SMILES): O=C(O)Cc1nn(Cc2nc(-c3ccccc3Br)no2)c(=O)c2ccccc12
InChIKey: RGMSNGYTIIEEOW-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitory activity against aldose reductase isolated from human placenta
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 441.24, ALogP 2.88, HBA 7, HBD 1, PSA 111.11, QED 0.51
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc3c(c2)CC(NS(C)(=O)=O)C3)c1-c1ccc(Cl)cc1
InChIKey: HVJUJYFSYHNRDU-UHFFFAOYSA-N
Target: Apolipoprotein B-100 (SINGLE PROTEIN), Homo sapiens
UniProt: P04114
Assay: Inhibition of apolipoprotein B (apoB) secreted by human hepatoma cells (Hep G2) at 100 nM
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 454.98, ALogP 4.58, HBA 3, HBD 2, PSA 75.27, QED 0.59
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(NC(=O)[C@H]2CC(=O)NC(=O)N2)cc1)C(=O)N[C@H](Cc1ccc(CNC(N)=O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
InChIKey: MTKAZQNADZPQPB-GSYOYVAPSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonism of human GnHR receptor, determined in a reporter gene assay in HEK293 cells
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 1646.32
Compound (SMILES): CC(=O)NCc1ccc(C[C@@H](NC(=O)[C@H](Cc2ccc(NC(=O)[C@@H]3CC(=O)NC(=O)N3)cc2)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@H](C)C(N)=O)cc1
InChIKey: VHIHFJYBFVXASL-XOUPNVHNSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonism of human GnHR receptor, determined in a reporter gene assay in HEK293 cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 1645.33
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)n(-c2ccc(N)cc2)n1
InChIKey: FNOHHJHSNNPXEW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Kd value and murine Mitogen-activated protein kinase p38 alpha complex was calculated
Measurement: Kd = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 528.66, ALogP 5.26, HBA 7, HBD 3, PSA 106.67, QED 0.28
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)N=C(C)/C(=C(/O)OCC)C1/C=C/c1ccccc1[N+](=O)[O-]
InChIKey: FHFKIZWPIXKTAT-UYLCJRSKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat cerebral cortex membrane by radioligand binding assay using [3H](R)-PIA.
Measurement: Ki = 6030 nM (pChEMBL 5.21999979019165)
Descriptors: MW 462.5, ALogP 5.48, HBA 7, HBD 1, PSA 111.26, QED 0.24
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3ccccc3COc3ccc([N+](=O)[O-])cc3)ccc2n1
InChIKey: BDDMAWARYNEZHN-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Ability to displace [3H]nociceptin ( 0.5 nM ) binding from Opioid receptor like 1 expressed in HeLa cells.
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 428.45, ALogP 4.86, HBA 6, HBD 2, PSA 120.38, QED 0.33
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3ccccc3COc3ccc(C(F)(F)F)cc3)ccc2n1
InChIKey: PMMUSRSOKNLZDS-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Ability to displace [3H]nociceptin ( 0.5 nM ) binding from Opioid receptor like 1 expressed in HeLa cells.
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 451.45, ALogP 5.98, HBA 4, HBD 2, PSA 77.24, QED 0.39
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3ccccc3COc3ccc(N)cc3)ccc2n1
InChIKey: PFIFPQFMXOXEOF-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Ability to displace [3H]nociceptin ( 0.5 nM ) binding from Opioid receptor like 1 expressed in HeLa cells.
Measurement: Ki = 82.4 nM (pChEMBL 7.079999923706055)
Descriptors: MW 398.47, ALogP 4.54, HBA 5, HBD 3, PSA 103.26, QED 0.43
Compound (SMILES): N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CCCN2C(=O)N(Cc3ccccc3)C(=O)C[C@@H]12
InChIKey: NGGJIUOECIKQHE-PMVMPFDFSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity by competitive inhibition of the radioligand [3H]pCCK-8 at Cholecystokinin type A receptor from rat pancreas
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 459.55, ALogP 2.54, HBA 4, HBD 3, PSA 111.53, QED 0.53
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(NC(=O)[C@@H]2CC(=O)NC(=O)N2)cc1)C(=O)N[C@H](Cc1ccc(CNC(N)=O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)CO
InChIKey: PJRQWJXKIICEDW-AVKWRMQLSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonism of human GnHR receptor, determined in a reporter gene assay in HEK293 cells
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 1633.32
Compound (SMILES): CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCNC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccc(CNC(N)=O)cc1)NC(=O)[C@H](Cc1ccc(NC(=O)[C@H]2CC(=O)NC(=O)N2)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(C)=O
InChIKey: SAAWTVRRWMNXKS-OUTFKPDJSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonism of human GnHR receptor, determined in a reporter gene assay in HEK293 cells
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 1603.29
Compound (SMILES): Oc1ccc(/C=C/c2cc(O)c(I)c(O)c2)cc1
InChIKey: ZUWRAORRDMOPTP-OWOJBTEDSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of ACE (unknown origin) preincubated for 5 mins followed by substrate addition and measured immediately by fluorescence plate reader analysis
Measurement: IC50 = 20400 nM (pChEMBL 4.690000057220459)
Descriptors: MW 354.14, ALogP 3.58, HBA 3, HBD 3, PSA 60.69, QED 0.57
Compound (SMILES): OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: HSTZMXCBWJGKHG-CUYWLFDKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 390.39, ALogP 0.45, HBA 8, HBD 6, PSA 139.84, QED 0.4
Compound (SMILES): CC(=O)Nc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)c1
InChIKey: MACRJABCDWSWIJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Kd value and murine Mitogen-activated protein kinase p38 alpha complex was calculated
Measurement: Kd = 9.9 nM (pChEMBL 8)
Descriptors: MW 570.69, ALogP 5.64, HBA 7, HBD 3, PSA 109.75, QED 0.25
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)n(-c2cccc(N)c2)n1
InChIKey: CKKYQUBTMVTTRV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Kd value and murine Mitogen-activated protein kinase p38 alpha complex was calculated
Measurement: Kd = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 528.66, ALogP 5.26, HBA 7, HBD 3, PSA 106.67, QED 0.28
Compound (SMILES): O=C1CNc2cccc3c2N1Cc1c(-c2noc(C4CC4)n2)ncn1-3
InChIKey: OZHYKVCSXJSSLT-UHFFFAOYSA-N
Target: GABA A receptor alpha-6/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Displacement of [3H]-Ro- 15-4513 from alpha-6 beta2 gamma2 subunits of Rat GABA-A receptor expressed in Sf-9 insect cell membranes
Measurement: Ki > 589 nM (pChEMBL 6.230000019073486)
Descriptors: MW 334.34, ALogP 2.07, HBA 7, HBD 1, PSA 89.08, QED 0.77
Compound (SMILES): O=C1OCc2cccc3c2N1Cc1c(-c2noc(C4CC4)n2)ncn1-3
InChIKey: YLMJCZWTTACJTC-UHFFFAOYSA-N
Target: GABA A receptor alpha-6/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Displacement of [3H]-Ro- 15-4513 from alpha-6 beta2 gamma2 subunits of Rat GABA-A receptor expressed in Sf-9 insect cell membranes
Measurement: Ki > 589 nM (pChEMBL 6.230000019073486)
Descriptors: MW 335.32, ALogP 2.77, HBA 7, HBD 0, PSA 86.28, QED 0.72
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc3c(c2)C[C@H](NS(=O)(=O)c2cccs2)C3)c1-c1ccc(C(F)(F)F)cc1
InChIKey: NXEKMMKJEQUKOX-HSZRJFAPSA-N
Target: Apolipoprotein B-100 (SINGLE PROTEIN), Homo sapiens
UniProt: P04114
Assay: Inhibition of apolipoprotein B (apoB) secreted by human hepatoma cells (Hep G2) at 100 nM
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 556.63, ALogP 6.44, HBA 4, HBD 2, PSA 75.27, QED 0.29
Compound (SMILES): COC(=O)N[C@H]1Cc2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2C1
InChIKey: XIPGMFZCORQMAY-FQEVSTJZSA-N
Target: Apolipoprotein B-100 (SINGLE PROTEIN), Homo sapiens
UniProt: P04114
Assay: Inhibition of apolipoprotein B (apoB) secreted by human hepatoma cells (Hep G2) at 100 nM
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 454.45, ALogP 5.45, HBA 3, HBD 2, PSA 67.43, QED 0.55
Compound (SMILES): COC(=O)N[C@@H]1Cc2ccc(NC(=O)c3cccc(C)c3-c3ccc(C(F)(F)F)cc3)cc2C1
InChIKey: JKHYOWBRQRJSTQ-OAQYLSRUSA-N
Target: Apolipoprotein B-100 (SINGLE PROTEIN), Homo sapiens
UniProt: P04114
Assay: Inhibition of apolipoprotein B (apoB) secreted by human hepatoma cells (Hep G2) at 100 nM
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 468.48, ALogP 5.76, HBA 3, HBD 2, PSA 67.43, QED 0.51
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@@H](N)Cc1ccccc1
InChIKey: BKUFAYMPSGTAGX-MYDTUXCISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease cleavage of V-S-Q-N-(b-naphthylalanine)-P-I-V
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.59, ALogP 2, HBA 6, HBD 5, PSA 116.84, QED 0.36
Compound (SMILES): O=C(O)Cc1nn(CC(=O)Nc2cccc(F)c2)c(=O)c2ccccc12
InChIKey: WMVHISXYFUAGPI-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitory activity against aldose reductase isolated from human placenta
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 355.33, ALogP 1.8, HBA 5, HBD 2, PSA 101.29, QED 0.73
Compound (SMILES): O=C(O)Cc1nn(CC(=O)Nc2ccccc2C(F)(F)F)c(=O)c2ccccc12
InChIKey: DXOXELZVCCBSPL-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitory activity against aldose reductase isolated from human placenta
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 405.33, ALogP 2.68, HBA 5, HBD 2, PSA 101.29, QED 0.68
Compound (SMILES): CCOc1ccc(NC(=O)Nc2cc(C(C)(C)C)nn2-c2ccc(C)cc2)c2ccccc12
InChIKey: HJRHYYHTTKMKLG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Kd value and murine Mitogen-activated protein kinase p38 alpha complex was calculated
Measurement: Kd = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 442.56, ALogP 6.67, HBA 4, HBD 2, PSA 68.18, QED 0.36
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3ccccc3COc3ccccc3Cl)ccc2n1
InChIKey: IWEDYRWXTAWCAS-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Ability to displace [3H]nociceptin ( 0.5 nM ) binding from Opioid receptor like 1 expressed in HeLa cells.
Measurement: Ki = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 417.9, ALogP 5.61, HBA 4, HBD 2, PSA 77.24, QED 0.44
Compound (SMILES): O=C(N[C@H]1CCCN2C(=O)N(Cc3ccccc3)C(=O)C[C@@H]12)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: JCQORARWDWFHPF-QMXKBHQESA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity by competitive inhibition of the radioligand [3H]pCCK-8 at Cholecystokinin type A receptor from rat pancreas
Measurement: IC50 = 486 nM (pChEMBL 6.309999942779541)
Descriptors: MW 621.78, ALogP 4.91, HBA 4, HBD 3, PSA 114.61, QED 0.33
Compound (SMILES): Cc1cccc(Sc2c(C)cnc(O)c2N)c1
InChIKey: XGIPVPLZMWXFQB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase (RT)
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 246.34, ALogP 3.14, HBA 4, HBD 2, PSA 59.14, QED 0.85
Compound (SMILES): CCc1c(C)nc(O)c(N)c1Sc1cc(C)cc(C)c1
InChIKey: SBXYUVDYGNRQAF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase (RT)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 288.42, ALogP 4.01, HBA 4, HBD 2, PSA 59.14, QED 0.9
Compound (SMILES): CS(=O)(=O)NC1Cc2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2C1
InChIKey: KKNFPZSPEHSKQU-UHFFFAOYSA-N
Target: Apolipoprotein B-100 (SINGLE PROTEIN), Homo sapiens
UniProt: P04114
Assay: Inhibition of apolipoprotein B (apoB) secreted by human hepatoma cells (Hep G2) at 100 nM
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 474.5, ALogP 4.64, HBA 3, HBD 2, PSA 75.27, QED 0.57
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3ccccc3COc3ccc(O)cc3)ccc2n1
InChIKey: UPJOJZCQJRNBTC-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Ability to displace [3H]nociceptin ( 0.5 nM ) binding from Opioid receptor like 1 expressed in HeLa cells.
Measurement: Ki = 46.7 nM (pChEMBL 7.329999923706055)
Descriptors: MW 399.45, ALogP 4.66, HBA 5, HBD 3, PSA 97.47, QED 0.45
Compound (SMILES): O=C(CCCCCNC(=O)c1ccc([N+](=O)[O-])cc1)NO
InChIKey: GDAAHZPABCCCFD-UHFFFAOYSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Inhibition of maize Histone deacetylase 2 (HD-2) activity
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 295.3, ALogP 1.39, HBA 5, HBD 3, PSA 121.57, QED 0.29
Compound (SMILES): CN(C)c1ccc(C(=O)NCCCCCCC(=O)NO)cc1
InChIKey: MXWDSZWTBOCWBK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4QQW4
Assay: Inhibition of HDAC1 in rat liver extract
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 307.39, ALogP 1.94, HBA 4, HBD 3, PSA 81.67, QED 0.37
Compound (SMILES): CN(C)c1ccc(C(=O)NCCCC(=O)NO)cc1
InChIKey: NEKDWIFWVZMRCZ-UHFFFAOYSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Inhibitory concentration against maize Histone deacetylase 2
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 265.31, ALogP 0.77, HBA 4, HBD 3, PSA 81.67, QED 0.4
Compound (SMILES): O=C(O)Cc1nn(CC(=O)Nc2ccccc2Cl)c(=O)c2ccccc12
InChIKey: LVVPXSUJCOOKAD-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitory activity against aldose reductase isolated from human placenta
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 371.78, ALogP 2.32, HBA 5, HBD 2, PSA 101.29, QED 0.72
Compound (SMILES): O=C(O)Cc1nn(Cc2ccc3ccccc3n2)c(=O)c2ccccc12
InChIKey: HRGLNNKHCHTYBS-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitory activity against aldose reductase isolated from human placenta
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 345.36, ALogP 2.62, HBA 5, HBD 1, PSA 85.08, QED 0.61
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3ccccc3CCc3ccccc3)ccc2n1
InChIKey: PEIHTOMPHVPEIY-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Compound was evaluated for its ability to displace [3H]nociceptin ( 0.5 nM ) binding from Opioid receptor like 1 expressed in HeLa cells
Measurement: Ki = 79.9 nM (pChEMBL 7.099999904632568)
Descriptors: MW 381.48, ALogP 5.16, HBA 3, HBD 2, PSA 68.01, QED 0.5
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3ccccc3COc3cccc(Cl)c3)ccc2n1
InChIKey: ZXVBNLOWQFGSTE-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Ability to displace [3H]nociceptin ( 0.5 nM ) binding from Opioid receptor like 1 expressed in HeLa cells.
Measurement: Ki = 20.4 nM (pChEMBL 7.690000057220459)
Descriptors: MW 417.9, ALogP 5.61, HBA 4, HBD 2, PSA 77.24, QED 0.44
Compound (SMILES): C[C@@H](CC(=O)O)CC(=O)N[C@@H](C)[C@@H](Cc1ccc(Cl)c(Cl)c1)c1ccc(-c2ccccc2)c(F)c1
InChIKey: QZWRZJBKAUEGBI-IEGUWTFLSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibitory activity against squalene synthase (SQS) obtained from HepG2 cells
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 516.44, ALogP 7.13, HBA 2, HBD 2, PSA 66.4, QED 0.3
Compound (SMILES): CCOC(=O)C1=C(c2ccc([N+](=O)[O-])cc2)N=C(C)/C(=C(/O)OCC)C1/C=C/c1ccccc1
InChIKey: QPEKZONCKALHGN-ANDANUJZSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat cerebral cortex membrane by radioligand binding assay using [3H](R)-PIA.
Measurement: Ki = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 462.5, ALogP 5.48, HBA 7, HBD 1, PSA 111.26, QED 0.24
Compound (SMILES): Cc1cc(N)c2cc(N(C)C(=O)c3ccccc3COc3ccc(Cl)cc3)ccc2n1
InChIKey: WRKAKBAZZKRZQC-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Ability to displace [3H]nociceptin ( 0.5 nM ) binding from Opioid receptor like 1 expressed in HeLa cells.
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 431.92, ALogP 5.63, HBA 4, HBD 1, PSA 68.45, QED 0.44
Compound (SMILES): c1ccc(CN2CCN(Cc3cn(-c4ccccc4)c(-c4ccccc4)n3)CC2)cc1
InChIKey: ZVSYVUQYFJBBHB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity for Dopamine D2 receptor of rat using [3H]YM-09151 as radioligand
Measurement: IC50 = 4908 nM (pChEMBL 5.309999942779541)
Descriptors: MW 408.55, ALogP 4.86, HBA 4, HBD 0, PSA 24.3, QED 0.46
Compound (SMILES): O=C(O)Cc1nn(Cc2csc(-c3ccccc3F)n2)c(=O)c2ccccc12
InChIKey: CKFALBKFAWADSG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitory activity against aldose reductase isolated from human placenta
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 395.42, ALogP 3.33, HBA 6, HBD 1, PSA 85.08, QED 0.56
Compound (SMILES): COc1ccc(-n2nc(C(=O)NCc3ccccc3)cc2C(=O)Nc2ccc(C(=O)N3CCCC3)cc2)cc1
InChIKey: MIHRRKGTTWUDIL-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of dihydroorotate dehydrogenase (DHODase) of Helicobacter pylori
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 523.59, ALogP 4.3, HBA 6, HBD 2, PSA 105.56, QED 0.36
Compound (SMILES): C[C@@H](CC(=O)O)CC(=O)N[C@@H](C)[C@H](/C=C/c1ccc2ccccc2c1)Cc1ccc(Cl)c(Cl)c1
InChIKey: LVRZMZFXRFKCCY-KSYFVSBMSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibitory activity against squalene synthase (SQS) obtained from HepG2 cells
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 498.45, ALogP 7.02, HBA 2, HBD 2, PSA 66.4, QED 0.32
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc3c(c2)CC(NS(C)(=O)=O)C3)c1-c1ccc(F)cc1
InChIKey: OAOOUVFCVORAIE-UHFFFAOYSA-N
Target: Apolipoprotein B-100 (SINGLE PROTEIN), Homo sapiens
UniProt: P04114
Assay: Inhibition of apolipoprotein B (apoB) secreted by human hepatoma cells (Hep G2) at 100 nM
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 438.52, ALogP 4.07, HBA 3, HBD 2, PSA 75.27, QED 0.63
Compound (SMILES): CCC1=CC2Cc3nc4cccc(F)c4c(N)c3C(C1)C2
InChIKey: TUVOGCOVFCKQFT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Compound was evaluated for the inhibition of acetylcholinesterase of bovine erythrocytes
Measurement: IC50 = 46.4 nM (pChEMBL 7.329999923706055)
Descriptors: MW 282.36, ALogP 4.34, HBA 2, HBD 1, PSA 38.91, QED 0.79
Compound (SMILES): CCC1=CC2Cc3nc4cc(C)cc(C)c4c(N)c3C(C1)C2
InChIKey: GOVGODJNGLRRGL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Compound was evaluated for the inhibition of acetylcholinesterase of bovine erythrocytes
Measurement: IC50 = 3.59 nM (pChEMBL 8.449999809265137)
Descriptors: MW 292.43, ALogP 4.82, HBA 2, HBD 1, PSA 38.91, QED 0.77
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc3c(c2)C[C@H](NS(C)(=O)=O)C3)c1-c1ccc(C(F)(F)F)cc1
InChIKey: PMXMADULYZHDGE-OAQYLSRUSA-N
Target: Apolipoprotein B-100 (SINGLE PROTEIN), Homo sapiens
UniProt: P04114
Assay: Inhibition of apolipoprotein B (apoB) secreted by human hepatoma cells (Hep G2) at 100 nM
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 488.53, ALogP 4.95, HBA 3, HBD 2, PSA 75.27, QED 0.53
Compound (SMILES): CC(C)(C)OC(=O)N1Cc2[nH]c3ccccc3c2CC1C(=O)N[C@H]1CCCN2C(=O)N(Cc3ccccc3)C(=O)C[C@@H]12
InChIKey: FDHQBDVFBBZMOU-OGUPFJCYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity by competitive inhibition of the radioligand [3H]pCCK-8 at Cholecystokinin type A receptor from rat pancreas
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 571.68, ALogP 4.33, HBA 5, HBD 2, PSA 115.05, QED 0.48
Compound (SMILES): CCCCCCCCc1c(C(C)C)nc(C(C)C)c(CO)c1-c1ccc(F)cc1
InChIKey: DIEHKGPYDVEWJU-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibitory concentration against binding to the human glucagon receptor (hGR)
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 399.59, ALogP 7.53, HBA 2, HBD 1, PSA 33.12, QED 0.4
Compound (SMILES): CCCCCCCc1c(C(C)C)nc(C(C)C)c(CO)c1-c1ccc(F)cc1
InChIKey: GMYJPCHIGABYSB-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibitory concentration against binding to the human glucagon receptor (hGR)
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 385.57, ALogP 7.14, HBA 2, HBD 1, PSA 33.12, QED 0.44
Compound (SMILES): c1ccc(-c2nc(CN3CCN(c4ccccn4)CC3)cn2-c2ccccc2)cc1
InChIKey: YATVHWPPUPOJPS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity for Dopamine D2 receptor of rat using [3H]YM-09151 as radioligand
Measurement: IC50 = 2744 nM (pChEMBL 5.559999942779541)
Descriptors: MW 395.51, ALogP 4.26, HBA 5, HBD 0, PSA 37.19, QED 0.51
Compound (SMILES): COc1ccc(-n2nc(C(=O)NCc3cccnc3)cc2C(=O)Nc2ccccc2)cc1
InChIKey: ILYYIJZMBPMDID-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of dihydroorotate dehydrogenase (DHODase) of Helicobacter pylori
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 427.46, ALogP 3.46, HBA 6, HBD 2, PSA 98.14, QED 0.47
Compound (SMILES): Cc1ccc(CNC(=O)c2cc(C(=O)Nc3ccccc3)n(-c3ccc(Cl)cc3)n2)cc1
InChIKey: ZDICPWAUUOQXIC-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of dihydroorotate dehydrogenase (DHODase) of Helicobacter pylori
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 444.92, ALogP 5.02, HBA 4, HBD 2, PSA 76.02, QED 0.44
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc3c(c2)CC(NS(=O)(=O)c2cccs2)C3)c1-c1ccc(F)cc1
InChIKey: WOKRZDMTEXOXTC-UHFFFAOYSA-N
Target: Apolipoprotein B-100 (SINGLE PROTEIN), Homo sapiens
UniProt: P04114
Assay: Inhibition of apolipoprotein B (apoB) secreted by human hepatoma cells (Hep G2) at 100 nM
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 506.62, ALogP 5.56, HBA 4, HBD 2, PSA 75.27, QED 0.36
Compound (SMILES): O=C1CSc2ccc(OCC(O)CN3CCN(c4ccc(F)cc4)CC3)cc2N1
InChIKey: NYHDZOLJPWXMLQ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Beta-1 adrenergic receptor binding affinity by measuring the displacement of [3H]dihydroalprenolol binding in rat heart; Not Active means Ki >1000 nM
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 417.51, ALogP 2.43, HBA 6, HBD 2, PSA 65.04, QED 0.75
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc3c(c2)CC(NS(=O)(=O)c2ccccc2)C3)c1-c1ccc(F)cc1
InChIKey: FNNZOYHEGGNTMW-UHFFFAOYSA-N
Target: Apolipoprotein B-100 (SINGLE PROTEIN), Homo sapiens
UniProt: P04114
Assay: Inhibition of apolipoprotein B (apoB) secreted by human hepatoma cells (Hep G2) at 100 nM
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 500.6, ALogP 5.5, HBA 3, HBD 2, PSA 75.27, QED 0.37
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc3c(c2)C[C@@H](NS(C)(=O)=O)C3)c1-c1ccc(C(F)(F)F)cc1
InChIKey: PMXMADULYZHDGE-NRFANRHFSA-N
Target: Apolipoprotein B-100 (SINGLE PROTEIN), Homo sapiens
UniProt: P04114
Assay: Inhibition of apolipoprotein B (apoB) secreted by human hepatoma cells (Hep G2) at 100 nM
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 488.53, ALogP 4.95, HBA 3, HBD 2, PSA 75.27, QED 0.53
Compound (SMILES): CCCc1cc(N)c2cc(NC(=O)c3ccccc3COc3ccc(Cl)cc3)ccc2n1
InChIKey: PXUVWPAZAHWNHO-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Ability to displace [3H]nociceptin ( 0.5 nM ) binding from Opioid receptor like 1 expressed in HeLa cells.
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 445.95, ALogP 6.25, HBA 4, HBD 2, PSA 77.24, QED 0.35
Compound (SMILES): CCc1c(C(C)C)nc(C(C)C)c(CO)c1-c1ccc(F)cc1
InChIKey: YKTJDOAGPITATA-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibitory concentration against binding to the human glucagon receptor (hGR)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 315.43, ALogP 5.19, HBA 2, HBD 1, PSA 33.12, QED 0.82
Compound (SMILES): CCCC1(CCC)CC(=O)C(C(c2ccccc2)C(C)(C)C)=C(O)O1
InChIKey: VRYUZWBEMIRXTD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: HIV Protease inhibitory activity
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 344.5, ALogP 5.91, HBA 3, HBD 1, PSA 46.53, QED 0.7
Compound (SMILES): O=C(Cc1ccncc1)N1CCC(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)CC1
InChIKey: TZYZTHMDYAPLNE-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity at human tachykinin receptor 1 by measuring its ability to displace [125I]-labeled substance P from the cloned receptor expressed in CHO cells.
Measurement: IC50 = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 536.52, ALogP 6.44, HBA 3, HBD 0, PSA 42.43, QED 0.33
Compound (SMILES): FC(F)(F)c1ccccc1COCC1(c2ccccc2)CCNCC1
InChIKey: TVOGWRZXEVJDQP-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity at human tachykinin receptor 1 by measuring its ability to displace [125I]-labeled substance P from the cloned receptor expressed in CHO cells.
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 349.4, ALogP 4.54, HBA 2, HBD 1, PSA 21.26, QED 0.86
Compound (SMILES): NC(=O)c1ccc(NC(=O)c2cc(C(=O)NCc3ccccc3)nn2-c2ccc(Cl)cc2)cc1
InChIKey: PJODYIQQFPXMEA-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of dihydroorotate dehydrogenase (DHODase) of Helicobacter pylori
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 473.92, ALogP 3.81, HBA 5, HBD 3, PSA 119.11, QED 0.38
Compound (SMILES): COC(=O)NCCC1Cc2ccc(NC(=O)c3cccc(C)c3-c3ccc(C(F)(F)F)cc3)cc2C1
InChIKey: MYJNLWYXNNVJAZ-UHFFFAOYSA-N
Target: Apolipoprotein B-100 (SINGLE PROTEIN), Homo sapiens
UniProt: P04114
Assay: Inhibition of apolipoprotein B (apoB) secreted by human hepatoma cells (Hep G2) at 100 nM
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 496.53, ALogP 6.39, HBA 3, HBD 2, PSA 67.43, QED 0.42
Compound (SMILES): O=C1CSc2c(cccc2OCC(O)CN2CCN(c3ccc(F)cc3)CC2)N1
InChIKey: PGAIECSQNAEQMI-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Compound was evaluated for its Beta-1 adrenergic receptor binding affinity by measuring the displacement of [3H]dihydroalprenolol binding in rat heart
Measurement: Ki = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 417.51, ALogP 2.43, HBA 6, HBD 2, PSA 65.04, QED 0.75
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(NC(=O)[C@@H]2CC(=O)NC(=O)N2)cc1)C(=O)N[C@H](Cc1ccc(CNC(N)=O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
InChIKey: MTKAZQNADZPQPB-BWBLBVTNSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonism of human GnHR receptor, determined in a reporter gene assay in HEK293 cells
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 1646.32
Compound (SMILES): O=C1CSc2cc(OCC(O)CN3CCN(C(=O)c4ccc(F)cc4)CC3)ccc2N1
InChIKey: WIDNJWUXNYEJOQ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Beta-1 adrenergic receptor binding affinity by measuring the displacement of [3H]dihydroalprenolol binding in rat heart; Not Active means Ki >1000 nM
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 445.52, ALogP 2.07, HBA 6, HBD 2, PSA 82.11, QED 0.71
Compound (SMILES): COc1ccccc1N1CCN(CCCN2C(=O)CSc3ccccc32)CC1
InChIKey: QEEWJKZQASXBDH-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Compound was evaluated for its Beta-1 adrenergic receptor binding affinity by measuring the displacement of [3H]dihydroalprenolol binding in rat heart; Not Active means Ki >1000 nM
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 397.54, ALogP 3.35, HBA 5, HBD 0, PSA 36.02, QED 0.75
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCc1ccc(O)cc1
InChIKey: ANNOGSJJXIDSKS-NTUHNPAUSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against epidermal growth factor receptor (EGFR)
Measurement: IC50 = 3019.95 nM (pChEMBL 5.519999980926514)
Descriptors: MW 310.31, ALogP 2.03, HBA 5, HBD 4, PSA 113.58, QED 0.39
Compound (SMILES): CCc1cc(N)c2cc(NC(=O)c3ccccc3COc3ccc(Cl)cc3)ccc2n1
InChIKey: YKCHUWVQEWMLGS-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Ability to displace [3H]nociceptin ( 0.5 nM ) binding from Opioid receptor like 1 expressed in HeLa cells.
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 431.92, ALogP 5.86, HBA 4, HBD 2, PSA 77.24, QED 0.4
Compound (SMILES): CCC1=CC2Cc3nc4cc(F)cc(F)c4c(N)c3C(C1)C2
InChIKey: AQTFLSFWSDSMCO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Compound was evaluated for the inhibition of acetylcholinesterase of bovine erythrocytes
Measurement: IC50 = 2.62 nM (pChEMBL 8.579999923706055)
Descriptors: MW 300.35, ALogP 4.48, HBA 2, HBD 1, PSA 38.91, QED 0.79
Compound (SMILES): COc1ccc(OCc2ccccc2C(=O)Nc2ccc3nc(C)cc(N)c3c2)cc1
InChIKey: DZRGTUXVPIVOBL-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Ability to displace [3H]nociceptin ( 0.5 nM ) binding from Opioid receptor like 1 expressed in HeLa cells.
Measurement: Ki = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 413.48, ALogP 4.97, HBA 5, HBD 2, PSA 86.47, QED 0.47
Compound (SMILES): CCc1ccc(OCc2ccccc2C(=O)Nc2ccc3nc(C)cc(N)c3c2)cc1
InChIKey: VTGBZWHPJFMTKS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 411.51, ALogP 5.52, HBA 4, HBD 2, PSA 77.24, QED 0.44