lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(Cn2cnc(N)c3nc(C(C)(C)COc4ccc(Cl)cc4)nc2-3)cc1OC1CCCC1
InChIKey: OABYACYIEYCOBM-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of [3H]cAMP binding to recombinant human Phosphodiesterase 4AL (PDE4AL) in baculovirus expression system
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 522.05, ALogP 5.75, HBA 8, HBD 1, PSA 97.31, QED 0.3
Compound (SMILES): COc1ccc(Cn2cnc(N)c3nc(C(C)(C)COc4ccccc4-c4cccs4)nc2-3)cc1OC1CCCC1
InChIKey: WIQOYODZISEKQB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of [3H]cAMP binding to recombinant human Phosphodiesterase 4AL (PDE4AL) in baculovirus expression system
Measurement: Ki = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 569.73, ALogP 6.82, HBA 9, HBD 1, PSA 97.31, QED 0.2
Compound (SMILES): CN(C)C1CCN(c2ccc(NC(=O)c3ccc(-c4cnco4)cc3)cc2)C1
InChIKey: PWDIPKVAEZYAIB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity towards human MCH-R1 evaluated by its ability to displace radioligand [125I]Tyr13]-MCH
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 376.46, ALogP 3.73, HBA 5, HBD 1, PSA 61.61, QED 0.74
Compound (SMILES): COc1ccc(Cn2cnc(N)c3nc(C(C)(C)COc4ccc(OC(F)(F)F)cc4)nc2-3)cc1OC1CCCC1
InChIKey: ZPTWZORADURFAJ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of [3H]cAMP binding to recombinant human Phosphodiesterase 4AL (PDE4AL) in baculovirus expression system
Measurement: Ki = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 571.6, ALogP 5.99, HBA 9, HBD 1, PSA 106.54, QED 0.25
Compound (SMILES): COc1ccc(Cn2cnc(N)c3nc(C(C)(C)COc4ccccc4F)nc2-3)cc1OC1CCCC1
InChIKey: SKGPWAOUHRCMEJ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of [3H]cAMP binding to recombinant human Phosphodiesterase 4AL (PDE4AL) in baculovirus expression system
Measurement: Ki = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 505.59, ALogP 5.23, HBA 8, HBD 1, PSA 97.31, QED 0.33
Compound (SMILES): COc1ccc(Cn2cnc(N)c3nc(C(C)(C)COc4cccc(-c5ccsc5)c4)nc2-3)cc1OC1CCCC1
InChIKey: PYCQROXMJZTAEC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of [3H]cAMP binding to recombinant human Phosphodiesterase 4AL (PDE4AL) in baculovirus expression system
Measurement: Ki = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 569.73, ALogP 6.82, HBA 9, HBD 1, PSA 97.31, QED 0.2
Compound (SMILES): CCCN(c1nc(-c2ccc(OC)cc2C)n(C)n1)C(CC)c1ccc(C(F)(F)F)cc1
InChIKey: UURGHNMLHGJHLO-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I][Tyr0]-sauvagine binding to human Corticotropin releasing factor receptor 1 expressed in mouse fibroblast Ltk- cells 
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 446.52, ALogP 6.19, HBA 5, HBD 0, PSA 43.18, QED 0.41
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccccc2C(=O)O)ccc1Br
InChIKey: VNOMZKMKBNFCMC-UHFFFAOYSA-N
Target: 2-heptyl-4(1H)-quinolone synthase PqsD (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: A0A0C7ACN7
Assay: Antagonist activity at Pseudomonas aeruginosa PqsD
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 455.33, ALogP 3.43, HBA 4, HBD 2, PSA 103.78, QED 0.67
Compound (SMILES): CCCN(c1nc(-c2ccc(Cl)cc2OC)n(C)n1)C(CC)c1ccccc1
InChIKey: PHFCKPZJHCBXID-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I][Tyr0]-sauvagine binding to human Corticotropin releasing factor receptor 1 expressed in mouse fibroblast Ltk- cells 
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 398.94, ALogP 5.51, HBA 5, HBD 0, PSA 43.18, QED 0.5
Compound (SMILES): O=C(O)/C(=C\c1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)c1ccccc1
InChIKey: LPWVUDLZUVBQGP-FLIBITNWSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  75490 nM (pChEMBL 4.122000217437744)
Descriptors: MW 376.2, ALogP 4.8, HBA 2, HBD 3, PSA 90.39, QED 0.57
Compound (SMILES): CCCC(c1ccccc1)N(CCC)c1nc(-c2ccc(OC)cc2C)n(C)n1
InChIKey: HXRJWXCIGARBDT-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I][Tyr0]-sauvagine binding to human Corticotropin releasing factor receptor 1 expressed in mouse fibroblast Ltk- cells 
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 392.55, ALogP 5.56, HBA 5, HBD 0, PSA 43.18, QED 0.48
Compound (SMILES): CCCN(c1n[nH]c(-c2ccc(Cl)cc2Cl)n1)C(C1CC1)C1CC1
InChIKey: VCNREQRITYDERC-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I]o-CRF binding to human Corticotropin releasing factor receptor 1 expressed in CHO cells.
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 365.31, ALogP 5.18, HBA 3, HBD 1, PSA 44.81, QED 0.74
Compound (SMILES): CN(C(=O)OC(C)(C)C)C1CCN(c2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cc2)C1
InChIKey: HITQVUQEBFHHBI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity towards human MCH-R1 evaluated by its ability to displace radioligand [125I]Tyr13]-MCH
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 471.6, ALogP 6.05, HBA 4, HBD 1, PSA 61.88, QED 0.49
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccccc2C(=O)O)ccc1-c1ccccc1
InChIKey: KMMZRKJPMPMXAM-UHFFFAOYSA-N
Target: Beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Enterococcus faecalis (strain ATCC 700802 / V583)
UniProt: Q820T1
Assay: Inhibitory concentration against Enterococcus faecalis beta-Ketoacyl-acyl carrier protein synthase III
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 452.53, ALogP 4.33, HBA 4, HBD 2, PSA 103.78, QED 0.53
Compound (SMILES): CCCCC(c1ccccc1)N(CCC)c1nc(-c2ccc(Cl)cc2OC)n(C)n1
InChIKey: JAMCOMRRNHWERW-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I][Tyr0]-sauvagine binding to human Corticotropin releasing factor receptor 1 expressed in mouse fibroblast Ltk- cells 
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 426.99, ALogP 6.29, HBA 5, HBD 0, PSA 43.18, QED 0.38
Compound (SMILES): CCCCC(CC)N(CCC)c1nc(-c2ccc(Cl)cc2OC)n(C)n1
InChIKey: PEYQBGMRFZUJPH-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I][Tyr0]-sauvagine binding to human Corticotropin releasing factor receptor 1 expressed in mouse fibroblast Ltk- cells 
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 378.95, ALogP 5.33, HBA 5, HBD 0, PSA 43.18, QED 0.56
Compound (SMILES): O=C(O)/C(=C/c1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)c1ccccc1
InChIKey: LPWVUDLZUVBQGP-DHZHZOJOSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 376.2, ALogP 4.8, HBA 2, HBD 3, PSA 90.39, QED 0.57
Compound (SMILES): Cc1c(Cc2ccccc2)c2cc(S(=O)(=O)O)ccc2n1C(=O)c1ccc(-c2ccccc2)cc1
InChIKey: QQWOOSXMVYLBPZ-UHFFFAOYSA-N
Target: Phosphotyrosine-protein phosphatase PTPB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96830
Assay: Inhibition of Mycobacterium tuberculosis ptpB
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 481.57, ALogP 6.14, HBA 4, HBD 1, PSA 76.37, QED 0.31
Compound (SMILES): CCCCC(CC)N(CC1CC1)c1nc(-c2ccc(Cl)cc2OC)n(C)n1
InChIKey: TXLAUEOKHIMNRA-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I][Tyr0]-sauvagine binding to human Corticotropin releasing factor receptor 1 expressed in mouse fibroblast Ltk- cells 
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 390.96, ALogP 5.33, HBA 5, HBD 0, PSA 43.18, QED 0.55
Compound (SMILES): CCCCC(CC)N(OCCC)c1nc(-c2ccc(Cl)cc2OC)n(C)n1
InChIKey: ARYDVTOLYSXEQB-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I][Tyr0]-sauvagine binding to human Corticotropin releasing factor receptor 1 expressed in mouse fibroblast Ltk- cells 
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 394.95, ALogP 5.26, HBA 6, HBD 0, PSA 52.41, QED 0.49
Compound (SMILES): COc1ccc2c(c1)c(CCC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: ZXFPVIQVVULPBC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin)-mediated oxidation of N,N,N,Ntetramethyl-1,4-phenylenediamine using arachidonic acid as substrate by colorimetric assay
Measurement: IC50 = 48800 nM (pChEMBL 4.309999942779541)
Descriptors: MW 371.82, ALogP 4.32, HBA 4, HBD 1, PSA 68.53, QED 0.72
Compound (SMILES): CCCN(c1nc(-c2ccc(Cl)cc2OC)n(C)n1)C(C(C)C)C(C)C
InChIKey: PJFZEWYWLVQUCG-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I][Tyr0]-sauvagine binding to human Corticotropin releasing factor receptor 1 expressed in mouse fibroblast Ltk- cells 
Measurement: Ki = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 378.95, ALogP 5.04, HBA 5, HBD 0, PSA 43.18, QED 0.64
Compound (SMILES): CCCN(CC1CC1)c1nc(-c2ccc(Cl)cc2OC)n(C)n1
InChIKey: MYIYHJPAFUUMSH-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I][Tyr0]-sauvagine binding to human Corticotropin releasing factor receptor 1 expressed in mouse fibroblast Ltk- cells 
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 334.85, ALogP 3.77, HBA 5, HBD 0, PSA 43.18, QED 0.77
Compound (SMILES): CCCCC(c1ccccc1)N(CCC)c1nc(-c2ccc(OC)cc2C)n(C)n1
InChIKey: XLEAWWFFZMNYAE-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I][Tyr0]-sauvagine binding to human Corticotropin releasing factor receptor 1 expressed in mouse fibroblast Ltk- cells 
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 406.57, ALogP 5.95, HBA 5, HBD 0, PSA 43.18, QED 0.42
Compound (SMILES): CCCN(c1nc(-c2ccc(Cl)cc2OC)n(C)n1)C(CC)c1ccc(C(F)(F)F)cc1
InChIKey: QWSWLYLJCJQOIS-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I][Tyr0]-sauvagine binding to human Corticotropin releasing factor receptor 1 expressed in mouse fibroblast Ltk- cells 
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 466.94, ALogP 6.53, HBA 5, HBD 0, PSA 43.18, QED 0.38
Compound (SMILES): CCCC(c1ccccc1)N(CCC)c1nc(-c2ccc(OC)cc2OC)n(C)n1
InChIKey: DZVQJHYBCIMRMK-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I][Tyr0]-sauvagine binding to human Corticotropin releasing factor receptor 1 expressed in mouse fibroblast Ltk- cells 
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 408.55, ALogP 5.26, HBA 6, HBD 0, PSA 52.41, QED 0.46
Compound (SMILES): CCCN(CCC)c1nc(-c2ccc(Cl)cc2OC)n(C)n1
InChIKey: HISQHLVXTSTURT-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I][Tyr0]-sauvagine binding to human Corticotropin releasing factor receptor 1 expressed in mouse fibroblast Ltk- cells 
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 322.84, ALogP 3.77, HBA 5, HBD 0, PSA 43.18, QED 0.78
Compound (SMILES): CCCN(c1nc(-c2ccc(Cl)cc2OC)n(C)n1)C(C)CC
InChIKey: ZYUATXVKZMNUNB-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I][Tyr0]-sauvagine binding to human Corticotropin releasing factor receptor 1 expressed in mouse fibroblast Ltk- cells 
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 336.87, ALogP 4.16, HBA 5, HBD 0, PSA 43.18, QED 0.76
Compound (SMILES): CNC1CCN(c2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cc2)C1
InChIKey: LBHJZTQANJXNGX-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity towards human MCH-R1 evaluated by its ability to displace radioligand [125I]Tyr13]-MCH
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 371.48, ALogP 4.4, HBA 3, HBD 2, PSA 44.37, QED 0.7
Compound (SMILES): CCCC(c1ccccc1)N(CCC)c1nc(-c2ccc(Cl)cc2OC)n(C)n1
InChIKey: GUXOKTNDTLBAEY-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I][Tyr0]-sauvagine binding to human Corticotropin releasing factor receptor 1 expressed in mouse fibroblast Ltk- cells 
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 412.97, ALogP 5.9, HBA 5, HBD 0, PSA 43.18, QED 0.44
Compound (SMILES): CCCCC(c1ccc(F)cc1)N(CCC)c1nc(-c2ccc(OC)cc2OC)n(C)n1
InChIKey: ZPMVACUFPBEMLZ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I][Tyr0]-sauvagine binding to human Corticotropin releasing factor receptor 1 expressed in mouse fibroblast Ltk- cells 
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 440.56, ALogP 5.79, HBA 6, HBD 0, PSA 52.41, QED 0.38
Compound (SMILES): CCN(C)C1CCN(c2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cc2)C1
InChIKey: QTTNTRWBJMKECS-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity towards human MCH-R1 evaluated by its ability to displace radioligand [125I]Tyr13]-MCH
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 399.54, ALogP 5.14, HBA 3, HBD 1, PSA 35.58, QED 0.62
Compound (SMILES): CCC(c1ccccc1)N(CC)c1nc(-c2ccc(Cl)cc2OC)n(C)n1
InChIKey: OLYQYJXFTWCVNZ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I][Tyr0]-sauvagine binding to human Corticotropin releasing factor receptor 1 expressed in mouse fibroblast Ltk- cells 
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 384.91, ALogP 5.12, HBA 5, HBD 0, PSA 43.18, QED 0.57
Compound (SMILES): CCCCC(c1ccc(F)cc1)N(CCC)c1nc(-c2ccc(Cl)cc2OC)n(C)n1
InChIKey: SYBPBURKXDRONN-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I][Tyr0]-sauvagine binding to human Corticotropin releasing factor receptor 1 expressed in mouse fibroblast Ltk- cells 
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 444.98, ALogP 6.43, HBA 5, HBD 0, PSA 43.18, QED 0.36
Compound (SMILES): CCCc1cccnc1COc1nn2c(-c3ccccc3)nnc2c2c1C1CCC2CC1
InChIKey: OJVFFZLXISLIFZ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 425.54, ALogP 5.47, HBA 6, HBD 0, PSA 65.2, QED 0.41
Compound (SMILES): c1ccc(-c2nnc3c4c(c(OCc5cnccn5)nn23)C2CCC4CC2)cc1
InChIKey: PCRRXYJDKILUID-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 384.44, ALogP 3.92, HBA 7, HBD 0, PSA 78.09, QED 0.53
Compound (SMILES): COc1ccccc1-c1nnc2c3c(c(OCc4ccccn4)nn12)C1CCC3CC1
InChIKey: YJZXOHGTXJWCGV-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 413.48, ALogP 4.53, HBA 7, HBD 0, PSA 74.43, QED 0.48
Compound (SMILES): Fc1ccccc1-c1nnc2c3c(c(OCc4ccccn4)nn12)C1CCC3CC1
InChIKey: YZRXMMCBUVDBFF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 401.45, ALogP 4.66, HBA 6, HBD 0, PSA 65.2, QED 0.5
Compound (SMILES): Cc1cccc(CCCOc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)n1
InChIKey: HWWJCYIYBBEGDP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 425.54, ALogP 5.26, HBA 6, HBD 0, PSA 65.2, QED 0.39
Compound (SMILES): CN1CCCCC1COc1nn2c(-c3ccccc3)nnc2c2c1C1CCC2CC1
InChIKey: ATSQUXDTANOYQX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 403.53, ALogP 4.41, HBA 6, HBD 0, PSA 55.55, QED 0.65
Compound (SMILES): N#Cc1ccc(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)cc1
InChIKey: WRZBXBIKXIYAGJ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 407.48, ALogP 5, HBA 6, HBD 0, PSA 76.1, QED 0.48
Compound (SMILES): OCCCCOc1nn2c(-c3ccccc3)nnc2c2c1C1CCC2CC1
InChIKey: MAZZBGKHYOJFSH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 364.45, ALogP 3.7, HBA 6, HBD 1, PSA 72.54, QED 0.68
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccccc2C(=O)O)ccc1OC
InChIKey: PYERXGXDODWZDB-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 406.46, ALogP 2.68, HBA 5, HBD 2, PSA 113.01, QED 0.7
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc(C(=O)Nc3ccccc3C(=O)O)cc2Oc2ccccc2)cc1
InChIKey: JXJPKHLRUJGAMY-UHFFFAOYSA-N
Target: Beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Enterococcus faecalis (strain ATCC 700802 / V583)
UniProt: Q820T1
Assay: Inhibitory concentration against Enterococcus faecalis beta-Ketoacyl-acyl carrier protein synthase III
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 487.53, ALogP 5.5, HBA 5, HBD 2, PSA 109.77, QED 0.36
Compound (SMILES): Cn1ccnc1COc1nn2c(-c3ccccc3)nnc2c2c1C1CCC2CC1
InChIKey: SNVZCVVNVLIROS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 386.46, ALogP 3.86, HBA 7, HBD 0, PSA 70.13, QED 0.53
Compound (SMILES): COCCOc1cccnc1COc1nn2c(-c3ccccc3)nnc2c2c1C1CCC2CC1
InChIKey: QGOAGGOYLMIFPI-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 457.53, ALogP 4.55, HBA 8, HBD 0, PSA 83.66, QED 0.36
Compound (SMILES): Cc1ccc(C)c(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)n1
InChIKey: FLTOAJWVMNMXMX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 411.51, ALogP 5.14, HBA 6, HBD 0, PSA 65.2, QED 0.47
Compound (SMILES): Cc1ccc(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)nn1
InChIKey: GWZLKOYBOFFDEB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 398.47, ALogP 4.22, HBA 7, HBD 0, PSA 78.09, QED 0.51
Compound (SMILES): O=C(Nc1ccccc1C(=O)O)c1ccc(-c2ccccc2)c(Oc2ccccc2)c1
InChIKey: RYMAXBJFTSZAJG-UHFFFAOYSA-N
Target: 2-heptyl-4(1H)-quinolone synthase PqsD (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: A0A0C7ACN7
Assay: Antagonist activity at Pseudomonas aeruginosa PqsD
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 409.44, ALogP 6.1, HBA 3, HBD 2, PSA 75.63, QED 0.4
Compound (SMILES): COc1cc(Nc2ncc(-c3ccccc3)o2)cc(OC)c1
InChIKey: RKNRDRPDYXCRPG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human Vascular endothelial growth factor receptor 2
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 296.33, ALogP 4.1, HBA 5, HBD 1, PSA 56.52, QED 0.77
Compound (SMILES): Fc1ccc(-c2nnc3c4c(c(OCc5ccccn5)nn23)C2CCC4CC2)cc1
InChIKey: SEUKIVWIQMZCJE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 401.45, ALogP 4.66, HBA 6, HBD 0, PSA 65.2, QED 0.5
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3ccccc3C(=O)O)cc2Oc2ccccc2)CC1
InChIKey: CHWGNVULYGZQTE-UHFFFAOYSA-N
Target: Beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Enterococcus faecalis (strain ATCC 700802 / V583)
UniProt: Q820T1
Assay: Inhibitory concentration against Enterococcus faecalis beta-Ketoacyl-acyl carrier protein synthase III
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 431.49, ALogP 4.18, HBA 5, HBD 2, PSA 82.11, QED 0.61
Compound (SMILES): CCO[n+]1ccccc1Oc1nn2c(-c3ccccc3)nnc2c2c1C1CCC2CC1
InChIKey: WAHPCLQLMAMVBF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 414.49, ALogP 4.07, HBA 6, HBD 0, PSA 65.42, QED 0.46
Compound (SMILES): CN1CCCC(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)C1
InChIKey: UPXSOIKTRIGNGR-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 403.53, ALogP 4.27, HBA 6, HBD 0, PSA 55.55, QED 0.65
Compound (SMILES): OCc1cccc(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)c1
InChIKey: UVGSGGRQOUHBMK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 412.49, ALogP 4.62, HBA 6, HBD 1, PSA 72.54, QED 0.52
Compound (SMILES): OCC1CCC(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)CC1
InChIKey: DXCKAYBKZBTPNN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 418.54, ALogP 4.72, HBA 6, HBD 1, PSA 72.54, QED 0.65
Compound (SMILES): COc1cc(Nc2ncc(-c3ccccc3)o2)cc(OC)c1OC
InChIKey: CKYLEUNHWFIYOR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human Vascular endothelial growth factor receptor 2
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 326.35, ALogP 4.11, HBA 6, HBD 1, PSA 65.75, QED 0.74
Compound (SMILES): COc1cccc(-c2nnc3c4c(c(OCc5ccccn5)nn23)C2CCC4CC2)c1
InChIKey: HOXKKBLQXUBSEI-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 413.48, ALogP 4.53, HBA 7, HBD 0, PSA 74.43, QED 0.48
Compound (SMILES): CC(C)c1cccc(-c2ccc(C(=O)Nc3ccccc3C(=O)O)cc2Oc2ccccc2)c1
InChIKey: KVKLHVQKVMGVIS-UHFFFAOYSA-N
Target: Beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Enterococcus faecalis (strain ATCC 700802 / V583)
UniProt: Q820T1
Assay: Inhibitory concentration against Enterococcus faecalis beta-Ketoacyl-acyl carrier protein synthase III
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 451.52, ALogP 7.22, HBA 3, HBD 2, PSA 75.63, QED 0.31
Compound (SMILES): Cc1c[nH]c(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)n1
InChIKey: ZAKVPALBELHKFH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 386.46, ALogP 4.16, HBA 6, HBD 1, PSA 80.99, QED 0.57
Compound (SMILES): c1ccc(-c2nnc3c4c(c(OCc5ncccc5OCC5CC5)nn23)C2CCC4CC2)cc1
InChIKey: SJAGJFDQMIAULO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 453.55, ALogP 5.31, HBA 7, HBD 0, PSA 74.43, QED 0.38
Compound (SMILES): Cc1cnc(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)c(C)c1
InChIKey: YWVNAIWRDXBOOS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 411.51, ALogP 5.14, HBA 6, HBD 0, PSA 65.2, QED 0.47
Compound (SMILES): Clc1ccc(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)nn1
InChIKey: QCQSTOYKSWTFNN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 418.89, ALogP 4.57, HBA 7, HBD 0, PSA 78.09, QED 0.48
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccccc2C(=O)O)ccc1F
InChIKey: JGSQNQQKLSWOFH-UHFFFAOYSA-N
Target: Beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Enterococcus faecalis (strain ATCC 700802 / V583)
UniProt: Q820T1
Assay: Inhibitory concentration against Enterococcus faecalis beta-Ketoacyl-acyl carrier protein synthase III
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 394.42, ALogP 2.81, HBA 4, HBD 2, PSA 103.78, QED 0.75
Compound (SMILES): O=C(Nc1ccccc1C(=O)O)c1ccc(-c2ccc(C(F)(F)F)cc2)c(Oc2ccccc2)c1
InChIKey: CBMHIMZUNFBWLA-UHFFFAOYSA-N
Target: Beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Enterococcus faecalis (strain ATCC 700802 / V583)
UniProt: Q820T1
Assay: Inhibitory concentration against Enterococcus faecalis beta-Ketoacyl-acyl carrier protein synthase III
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 477.44, ALogP 7.12, HBA 3, HBD 2, PSA 75.63, QED 0.31
Compound (SMILES): c1ccc(COc2nn3c(-c4cccnc4)nnc3c3c2C2CCC3CC2)nc1
InChIKey: OGZWYHFVQMYPED-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 384.44, ALogP 3.92, HBA 7, HBD 0, PSA 78.09, QED 0.53
Compound (SMILES): CC1CN(c2ccc(C(=O)Nc3ccccc3C(=O)O)cc2Oc2ccccc2)CC(C)N1
InChIKey: UGRVOQTWOUGIQD-UHFFFAOYSA-N
Target: Beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Enterococcus faecalis (strain ATCC 700802 / V583)
UniProt: Q820T1
Assay: Inhibitory concentration against Enterococcus faecalis beta-Ketoacyl-acyl carrier protein synthase III
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 445.52, ALogP 4.62, HBA 5, HBD 3, PSA 90.9, QED 0.51
Compound (SMILES): c1ccc(-c2nnc3c4c(c(COc5ccccn5)nn23)C2CCC4CC2)cc1
InChIKey: YVIVUMAFAKNWHC-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 383.45, ALogP 4.52, HBA 6, HBD 0, PSA 65.2, QED 0.52
Compound (SMILES): O=C1CCC(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)N1
InChIKey: RKSUNQHPGFRQHL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 389.46, ALogP 3.2, HBA 6, HBD 1, PSA 81.41, QED 0.74
Compound (SMILES): c1ccc(COc2nn3c(-c4ccco4)nnc3c3c2C2CCC3CC2)nc1
InChIKey: JXOQKLKYTBKPPQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 373.42, ALogP 4.11, HBA 7, HBD 0, PSA 78.34, QED 0.54
Compound (SMILES): O=C(Nc1ccccc1C(=O)O)c1ccc(N2CCSCC2)c(Oc2ccccc2)c1
InChIKey: SFINJZZPVDIOIU-UHFFFAOYSA-N
Target: Beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Enterococcus faecalis (strain ATCC 700802 / V583)
UniProt: Q820T1
Assay: Inhibitory concentration against Enterococcus faecalis beta-Ketoacyl-acyl carrier protein synthase III
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 434.52, ALogP 4.98, HBA 5, HBD 2, PSA 78.87, QED 0.57
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(OC)c(Nc2ncc(-c3ccccc3)o2)c1
InChIKey: IXAUVBHKVRFJHO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human Vascular endothelial growth factor receptor 2
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 401.49, ALogP 4.12, HBA 6, HBD 1, PSA 84.67, QED 0.61
Compound (SMILES): CCS(=O)(=O)c1ccc(OC)c(Nc2ncc(-c3ccccc3)o2)c1
InChIKey: ODGMIRDHEZREOW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human Vascular endothelial growth factor receptor 2
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 358.42, ALogP 3.89, HBA 6, HBD 1, PSA 81.43, QED 0.72
Compound (SMILES): O=C(Nc1ccccc1C(=O)O)c1ccc(-c2cccc(OC(F)(F)F)c2)c(Oc2ccccc2)c1
InChIKey: AGRSYXKXDQDTLY-UHFFFAOYSA-N
Target: Beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Enterococcus faecalis (strain ATCC 700802 / V583)
UniProt: Q820T1
Assay: Inhibitory concentration against Enterococcus faecalis beta-Ketoacyl-acyl carrier protein synthase III
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 493.44, ALogP 7, HBA 4, HBD 2, PSA 84.86, QED 0.29
Compound (SMILES): COc1ccc2c(c1O)[C@]13CCN(C)C(C2)[C@@H]1CC1c2ccccc2NC1C3
InChIKey: RYEVEBZWTAVWBY-PMAVGAITSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against Opioid receptor delta 1 from rat brain membranes using [3H]DADLE
Measurement: Ki = 93.33 nM (pChEMBL 7.03000020980835)
Descriptors: MW 376.5, ALogP 3.89, HBA 4, HBD 2, PSA 44.73, QED 0.79
Compound (SMILES): c1ccc(-c2nnc3c4c(c(OCc5ccncc5)nn23)C2CCC4CC2)cc1
InChIKey: VJXWQJKLMZXRCW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 383.45, ALogP 4.52, HBA 6, HBD 0, PSA 65.2, QED 0.52
Compound (SMILES): c1ccc(-c2nnc3c4c(c(OCc5ncccc5OC5CCC5)nn23)C2CCC4CC2)cc1
InChIKey: MVRQEXCODUMJFZ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 453.55, ALogP 5.45, HBA 7, HBD 0, PSA 74.43, QED 0.39
Compound (SMILES): O=C(Nc1ccccc1C(=O)O)c1ccc(-c2ccc(F)c(F)c2)c(Oc2ccccc2)c1
InChIKey: KGBIQFCZSKRERJ-UHFFFAOYSA-N
Target: Beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Enterococcus faecalis (strain ATCC 700802 / V583)
UniProt: Q820T1
Assay: Inhibitory concentration against Enterococcus faecalis beta-Ketoacyl-acyl carrier protein synthase III
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 445.42, ALogP 6.37, HBA 3, HBD 2, PSA 75.63, QED 0.36
Compound (SMILES): O=C(O)[C@@H](c1ccc(Cl)cc1)N1C(=O)c2cc(I)ccc2NC(=O)[C@H]1c1ccc(Cl)cc1
InChIKey: HQEQUYKKMMKSSX-WOJBJXKFSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of fluorescein-labeled p53 peptide from HDM2 by fluorescence polarization assay
Measurement: Kd = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 581.19, ALogP 5.56, HBA 3, HBD 2, PSA 86.71, QED 0.4
Compound (SMILES): COc1ccc(-c2nnc3c4c(c(OCc5ccccn5)nn23)C2CCC4CC2)cc1
InChIKey: KUZLDKPQBCXMLJ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 413.48, ALogP 4.53, HBA 7, HBD 0, PSA 74.43, QED 0.48
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccccc2C(=O)O)ccc1N1CCCCC1
InChIKey: VMZZSKOYOWNANO-UHFFFAOYSA-N
Target: Beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Enterococcus faecalis (strain ATCC 700802 / V583)
UniProt: Q820T1
Assay: Inhibitory concentration against Enterococcus faecalis beta-Ketoacyl-acyl carrier protein synthase III
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 459.57, ALogP 3.66, HBA 5, HBD 2, PSA 107.02, QED 0.62
Compound (SMILES): CCN1CC[C@]23CC4Nc5ccccc5C4C[C@H]2C1Cc1ccc(OC)c(O)c13
InChIKey: MGSQVKPJFDAIBR-XLLGSVMPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against Opioid receptor delta 1 from rat brain membranes using [3H]DADLE
Measurement: Ki = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 390.53, ALogP 4.28, HBA 4, HBD 2, PSA 44.73, QED 0.8
Compound (SMILES): c1ccc(COc2nn3c(-c4ccncc4)nnc3c3c2C2CCC3CC2)nc1
InChIKey: QLJXPWQJEPOAOB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 384.44, ALogP 3.92, HBA 7, HBD 0, PSA 78.09, QED 0.53
Compound (SMILES): c1ccc(-c2nnc3c4c(c(CNc5ccccn5)nn23)C2CCC4CC2)cc1
InChIKey: XFDZWDLPGVQUIX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 382.47, ALogP 4.55, HBA 6, HBD 1, PSA 68, QED 0.56
Compound (SMILES): CN(C)C(=O)COc1nn2c(-c3ccccc3)nnc2c2c1C1CCC2CC1
InChIKey: IPXNFQNXWOFDQD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 377.45, ALogP 3.01, HBA 6, HBD 0, PSA 72.62, QED 0.7
Compound (SMILES): Cc1csc(-c2nnc3c4c(c(OCc5ccccn5)nn23)C2CCC4CC2)n1
InChIKey: CMQFHJOZZOTDIK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 404.5, ALogP 4.29, HBA 8, HBD 0, PSA 78.09, QED 0.51
Compound (SMILES): O=C(O)c1ccc(-c2ccc(C(=O)Nc3ccccc3C(=O)O)cc2Oc2ccccc2)cc1
InChIKey: BBMGGUKIRRZAOE-UHFFFAOYSA-N
Target: Beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Enterococcus faecalis (strain ATCC 700802 / V583)
UniProt: Q820T1
Assay: Inhibitory concentration against Enterococcus faecalis beta-Ketoacyl-acyl carrier protein synthase III
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 453.45, ALogP 5.79, HBA 4, HBD 3, PSA 112.93, QED 0.33
Compound (SMILES): CCS(=O)(=O)c1ccc(OC)c(Nc2ncc(-c3ccccc3Cl)o2)c1
InChIKey: QAAZSECJUMWUTP-UHFFFAOYSA-N
Target: Coelenterazine h 2-monooxygenase (SINGLE PROTEIN), Renilla reniformis
UniProt: P27652
Assay: GSK_PKIS: Inhibition of Sea Pansy Luciferase (Data from PubChem: AID 652015) [NIH NCATS]
Measurement: AC50 = 18337.4 nM (pChEMBL 4.739999771118164)
Descriptors: MW 392.86, ALogP 4.54, HBA 6, HBD 1, PSA 81.43, QED 0.66
Compound (SMILES): O=C(Nc1ccccc1C(=O)O)c1ccc(N2CCOCC2)c(Oc2ccccc2)c1
InChIKey: SYFDHLUJJBSCKT-UHFFFAOYSA-N
Target: Beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Enterococcus faecalis (strain ATCC 700802 / V583)
UniProt: Q820T1
Assay: Inhibitory concentration against Enterococcus faecalis beta-Ketoacyl-acyl carrier protein synthase III
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 418.45, ALogP 4.27, HBA 5, HBD 2, PSA 88.1, QED 0.62
Compound (SMILES): Cc1cc(-c2ccc(C(=O)Nc3ccccc3C(=O)O)cc2Oc2ccccc2)ccc1F
InChIKey: YCNJYPVQZBJJOO-UHFFFAOYSA-N
Target: Beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Enterococcus faecalis (strain ATCC 700802 / V583)
UniProt: Q820T1
Assay: Inhibitory concentration against Enterococcus faecalis beta-Ketoacyl-acyl carrier protein synthase III
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 441.46, ALogP 6.54, HBA 3, HBD 2, PSA 75.63, QED 0.36
Compound (SMILES): Cc1cccnc1COc1nn2c(-c3ccccc3)nnc2c2c1C1CCC2CC1
InChIKey: YKKWBLSUYZOORV-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 397.48, ALogP 4.83, HBA 6, HBD 0, PSA 65.2, QED 0.49
Compound (SMILES): c1ccc(COc2cccnc2COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)cc1
InChIKey: FVLVVJPWTSTRCM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 489.58, ALogP 6.1, HBA 7, HBD 0, PSA 74.43, QED 0.28
Compound (SMILES): O=C(Nc1ccccc1C(=O)O)c1ccc(N2CCCCC2)c(Oc2ccccc2)c1
InChIKey: HENQJQYUAKRHQU-UHFFFAOYSA-N
Target: Beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Enterococcus faecalis (strain ATCC 700802 / V583)
UniProt: Q820T1
Assay: Inhibitory concentration against Enterococcus faecalis beta-Ketoacyl-acyl carrier protein synthase III
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 416.48, ALogP 5.42, HBA 4, HBD 2, PSA 78.87, QED 0.56
Compound (SMILES): Cc1cc(-c2ccc(C(=O)Nc3ccccc3C(=O)O)cc2Oc2ccccc2)ccc1Cl
InChIKey: PJMHVNCUNQUKSM-UHFFFAOYSA-N
Target: Beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Enterococcus faecalis (strain ATCC 700802 / V583)
UniProt: Q820T1
Assay: Inhibitory concentration against Enterococcus faecalis beta-Ketoacyl-acyl carrier protein synthase III
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 457.91, ALogP 7.06, HBA 3, HBD 2, PSA 75.63, QED 0.32
Compound (SMILES): CCS(=O)(=O)c1ccc(OC)c(Nc2ncc(-c3cccc(Cl)c3)o2)c1
InChIKey: LBKSEXFJQLMCIG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human Vascular endothelial growth factor receptor 2
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 392.86, ALogP 4.54, HBA 6, HBD 1, PSA 81.43, QED 0.66
Compound (SMILES): Cc1ccccc1-c1nnc2c3c(c(OCc4ccccn4)nn12)C1CCC3CC1
InChIKey: FDVMNGFCCNFSLC-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 397.48, ALogP 4.83, HBA 6, HBD 0, PSA 65.2, QED 0.49
Compound (SMILES): COc1ccc2c(c1O)[C@]13CCN(CC4CC4)C(C2)[C@@H]1CC1c2ccccc2NC1C3
InChIKey: OZDWUFRFWFSOQE-WMIKIJFDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against Opioid receptor delta 1 from rat brain membranes using [3H]DADLE
Measurement: Ki = 7.079 nM (pChEMBL 8.149999618530273)
Descriptors: MW 416.57, ALogP 4.67, HBA 4, HBD 2, PSA 44.73, QED 0.76
Compound (SMILES): c1ccc(COc2nn3c(-c4ccsc4)nnc3c3c2C2CCC3CC2)nc1
InChIKey: QAXDJUNLAJMPAE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 389.48, ALogP 4.58, HBA 7, HBD 0, PSA 65.2, QED 0.51
Compound (SMILES): O=C(Nc1ccccn1)c1nn2c(-c3ccccc3)nnc2c2c1C1CCC2CC1
InChIKey: LHPXSAXOPUBKSO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 396.45, ALogP 4.19, HBA 6, HBD 1, PSA 85.07, QED 0.56
Compound (SMILES): O=C(COc1nn2c(-c3ccccc3)nnc2c2c1C1CCC2CC1)N1CCCC1
InChIKey: LDPMPCNDVKFVIW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 403.49, ALogP 3.55, HBA 6, HBD 0, PSA 72.62, QED 0.67
Compound (SMILES): c1ccc(COc2nn3c(C4CC4)nnc3c3c2C2CCC3CC2)nc1
InChIKey: CBAXLHGEEASOPH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 347.42, ALogP 3.73, HBA 6, HBD 0, PSA 65.2, QED 0.72
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccccc2C(=O)O)ccc1Oc1ccccc1
InChIKey: ZDVAYOGJKIWJAT-UHFFFAOYSA-N
Target: Beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Enterococcus faecalis (strain ATCC 700802 / V583)
UniProt: Q820T1
Assay: Inhibitory concentration against Enterococcus faecalis beta-Ketoacyl-acyl carrier protein synthase III
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 468.53, ALogP 4.46, HBA 5, HBD 2, PSA 113.01, QED 0.48
Compound (SMILES): O=C(Nc1ccccc1C(=O)O)c1ccc(-c2ccc(O)cc2)c(Oc2ccccc2)c1
InChIKey: NXEPOXSASDLOMN-UHFFFAOYSA-N
Target: Beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Enterococcus faecalis (strain ATCC 700802 / V583)
UniProt: Q820T1
Assay: Inhibitory concentration against Enterococcus faecalis beta-Ketoacyl-acyl carrier protein synthase III
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 425.44, ALogP 5.8, HBA 4, HBD 3, PSA 95.86, QED 0.36
Compound (SMILES): CN(Cc1ccccc1)C1CCN(c2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cc2)C1
InChIKey: SCTNRJAHTZFGPS-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity towards human MCH-R1 evaluated by its ability to displace radioligand [125I]Tyr13]-MCH
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 461.61, ALogP 6.32, HBA 3, HBD 1, PSA 35.58, QED 0.35
Compound (SMILES): O=C(Nc1ccccc1C(=O)O)c1ccc(-c2ccc(F)c(Cl)c2)c(Oc2ccccc2)c1
InChIKey: OOFXKRBUWXHJMS-UHFFFAOYSA-N
Target: Beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Enterococcus faecalis (strain ATCC 700802 / V583)
UniProt: Q820T1
Assay: Inhibitory concentration against Enterococcus faecalis beta-Ketoacyl-acyl carrier protein synthase III
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 461.88, ALogP 6.89, HBA 3, HBD 2, PSA 75.63, QED 0.33