lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1=NN(c2ccc(Cl)cc2)C(=O)C1
InChIKey: WHIXQFSPEDIMGL-UHFFFAOYSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 208.65, ALogP 2.45, HBA 2, HBD 0, PSA 32.67, QED 0.7
Compound (SMILES): CN1C(=O)NC(=O)C12Cc1ccc(NC(=O)Cn3c(=O)oc4ccccc43)cc1C2
InChIKey: SEUNEKGPILBDMY-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]hCGRP from human cloned CGRP receptor expressed in HEK293 cells
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 406.4, ALogP 1.25, HBA 6, HBD 2, PSA 113.65, QED 0.64
Compound (SMILES): COc1cc2ncn(-c3cc(OCc4ccc(S(C)(=O)=O)cc4)c(C(N)=O)s3)c2cc1OC
InChIKey: YYZTVTZCYVZGRB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 expressed in baculovirus-infected Trichoplusia-ni cells by scintillation proximity assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 487.56, ALogP 3.19, HBA 9, HBD 1, PSA 122.74, QED 0.4
Compound (SMILES): COc1cc2ncn(-c3cc(OCc4ccc(S(C)(=O)=O)cc4)c(C#N)s3)c2cc1OC
InChIKey: PZPCKANQRXHUSX-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of human recombinant IKKepsilon by TR-FRET assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 469.54, ALogP 3.96, HBA 9, HBD 0, PSA 103.44, QED 0.4
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](C(=O)O)(C3)C2)C(C1CC1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: KRSITBCUJXKYET-NNJMJYJPSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human truncated 11beta-HSD1 assessed as inhibition of radiolabeled cortisone to cortisol conversion by SPA
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 506.57, ALogP 3.4, HBA 5, HBD 2, PSA 85.77, QED 0.62
Compound (SMILES): CN1C(=O)NC(=O)[C@]12Cc1ccc(NC(=O)Cn3c(=O)oc4ccccc43)cc1C2
InChIKey: SEUNEKGPILBDMY-OAQYLSRUSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]hCGRP from human cloned CGRP receptor expressed in HEK293 cells
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 406.4, ALogP 1.25, HBA 6, HBD 2, PSA 113.65, QED 0.64
Compound (SMILES): CN1CCN(C(=O)[C@H]2CC[C@@H](N(C(=O)c3cc(Cl)c(N)c(Cl)c3)C3CC3)CC2)CC1
InChIKey: DFNPIZUBHLSPSK-FZNQNYSPSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in Escherichia coli by SPA
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 453.41, ALogP 3.51, HBA 4, HBD 1, PSA 69.88, QED 0.71
Compound (SMILES): CC(=O)NC(C)C#Cc1cnc(Oc2cccc(OC(C)C)c2)s1
InChIKey: XAOJXMPECCXBCD-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC1
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 344.44, ALogP 3.6, HBA 5, HBD 1, PSA 60.45, QED 0.84
Compound (SMILES): COc1cc2ncn(-c3cc(OCC4CCCO4)c(C(N)=O)s3)c2cc1OC
InChIKey: RNXPIGAWEIQILT-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of human recombinant IKKepsilon by TR-FRET assay
Measurement: IC50 < 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 403.46, ALogP 2.76, HBA 8, HBD 1, PSA 97.83, QED 0.65
Compound (SMILES): COc1cc2ncn(-c3cc(OCC4CCCO4)c(C#N)s3)c2cc1OC
InChIKey: SNDWQKOLRNGWRH-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of human recombinant IKKepsilon by TR-FRET assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 385.45, ALogP 3.53, HBA 8, HBD 0, PSA 78.53, QED 0.65
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](C(=O)O)(C3)C2)C1(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)CCC1
InChIKey: BCQSMWWPXGIWEA-DRQKDHDASA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human truncated 11beta-HSD1 assessed as inhibition of radiolabeled cortisone to cortisol conversion by SPA
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 506.57, ALogP 3.54, HBA 5, HBD 2, PSA 85.77, QED 0.64
Compound (SMILES): CC1=NN(c2ccccn2)C(=O)C1
InChIKey: YRMYSKQWKJIJMR-UHFFFAOYSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Binding affinity towards His-tagged recombinant human PD-L1 measured by MicroScale Thermophoresis (MST) assay
Measurement: Kd = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 175.19, ALogP 1.19, HBA 3, HBD 0, PSA 45.56, QED 0.64
Compound (SMILES): CN1C(=O)NC(=O)[C@@]12Cc1ccc(NC(=O)Cn3c(=O)oc4ccccc43)cc1C2
InChIKey: SEUNEKGPILBDMY-NRFANRHFSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]hCGRP from human cloned CGRP receptor expressed in HEK293 cells
Measurement: Ki = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 406.4, ALogP 1.25, HBA 6, HBD 2, PSA 113.65, QED 0.64
Compound (SMILES): CN(C)CCNC(=O)[C@H]1CC[C@@H](N(C(=O)c2cc(Cl)c(N)c(Cl)c2)C2CC2)CC1
InChIKey: GFVRTRFRYFWAIJ-OTVXOJSOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in Escherichia coli by SPA
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 441.4, ALogP 3.42, HBA 4, HBD 2, PSA 78.67, QED 0.64
Compound (SMILES): CC(=O)NC(C)C#Cc1cnc(Oc2cccc(OC3CCCCC3)c2)s1
InChIKey: OAUPMSMXOKDJQY-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC1
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 384.5, ALogP 4.52, HBA 5, HBD 1, PSA 60.45, QED 0.77
Compound (SMILES): COc1cc2ncn(-c3cc(O[C@H](C)c4ccccc4Cl)c(C(N)=O)s3)c2cc1OC
InChIKey: UHCHLTQBLNUYRT-GFCCVEGCSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of human recombinant IKKepsilon by TR-FRET assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 457.94, ALogP 5, HBA 7, HBD 1, PSA 88.6, QED 0.42
Compound (SMILES): COc1cc2ncn(-c3cc(OCc4ccccc4)c(C(=O)O)s3)c2cc1OC
InChIKey: JALCTFDLDSFBBC-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of human recombinant IKKepsilon by TR-FRET assay
Measurement: IC50 < 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 410.45, ALogP 4.38, HBA 7, HBD 1, PSA 82.81, QED 0.49
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](C(=O)O)(C3)C2)C1(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)CCCC1
InChIKey: SCKUCAYPELQYOB-TZKYZTEESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human truncated 11beta-HSD1 assessed as inhibition of radiolabeled cortisone to cortisol conversion by SPA
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 520.6, ALogP 3.93, HBA 5, HBD 2, PSA 85.77, QED 0.61
Compound (SMILES): O=C(Cn1c(=O)[nH]c2ccccc21)Nc1ccc2c(c1)CC1(C2)NC(=O)NC1=O
InChIKey: RIRRZWRHYGCNPR-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]hCGRP from human cloned CGRP receptor expressed in HEK293 cells
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 391.39, ALogP 0.65, HBA 5, HBD 4, PSA 125.09, QED 0.49
Compound (SMILES): Cn1c(=O)n(CC(=O)Nc2ccc3c(c2)CC2(C3)NC(=O)NC2=O)c2ccccc21
InChIKey: XHBCDCYMANXQCP-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]hCGRP from human cloned CGRP receptor expressed in HEK293 cells
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 405.41, ALogP 0.66, HBA 6, HBD 3, PSA 114.23, QED 0.56
Compound (SMILES): CC(=O)NC(C)C#Cc1cnc(Oc2cccc(OCC(C)C)c2)s1
InChIKey: YSJXZIBLMLGCFP-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC1
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 358.46, ALogP 3.85, HBA 5, HBD 1, PSA 60.45, QED 0.8
Compound (SMILES): CC(=O)NC(C)C#Cc1cnc(Oc2cccc(OC3CCOC3)c2)s1
InChIKey: XAUAFHPRJHBQEC-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC1
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 372.45, ALogP 2.98, HBA 6, HBD 1, PSA 69.68, QED 0.82
Compound (SMILES): O=c1c2ccccc2c(=O)c2c1c(O)cc1[nH]c3ccccc3[nH]c12
InChIKey: LCEVOWBTRGTTAG-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 328.33, ALogP 3.38, HBA 3, HBD 3, PSA 85.95, QED 0.3
Compound (SMILES): Cn1c2cc(O)ccc2c2c3nc4ccccc4nc3cc(O)c21
InChIKey: YJHYKKNKTBYJLQ-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 315.33, ALogP 3.84, HBA 5, HBD 2, PSA 71.17, QED 0.43
Compound (SMILES): CCOc1ccc(OCC)cc1
InChIKey: VWGNFIQXBYRDCH-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 166.22, ALogP 2.48, HBA 2, HBD 0, PSA 18.46, QED 0.68
Compound (SMILES): Nc1ccc(O)c2c1C(=O)c1c(O)c(S(=O)(=O)O)cc(N)c1C2=O
InChIKey: SPHQXPPVJCWUGX-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 350.31, ALogP 0.28, HBA 8, HBD 5, PSA 181.01, QED 0.23
Compound (SMILES): COc1ccc(OC)c2cc3ccccc3cc12
InChIKey: YCTBFSAWJWMRGO-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 238.29, ALogP 4.01, HBA 2, HBD 0, PSA 18.46, QED 0.63
Compound (SMILES): NC(=O)OCC1=C(COC(N)=O)C(=O)c2c(O)ccc(O)c2C1=O
InChIKey: UBGXTWNFKIDHRB-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 336.26, ALogP -0.04, HBA 8, HBD 4, PSA 179.24, QED 0.55
Compound (SMILES): Cc1cc(=O)cc(C)o1
InChIKey: VSYFZULSKMFUJJ-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 124.14, ALogP 1.26, HBA 2, HBD 0, PSA 30.21, QED 0.52
Compound (SMILES): O=C1c2c(c3c4ccccc4[nH]c3c3[nH]c4ccccc4c23)C(=O)N1Cc1ccccc1
InChIKey: BOWKECNQMUSQGN-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 415.45, ALogP 5.75, HBA 2, HBD 2, PSA 68.96, QED 0.35
Compound (SMILES): Nc1nc2cc3nc(N)c(N)nc3cc2nc1N
InChIKey: XNZLTAGZYFEYRE-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 242.25, ALogP -0.1, HBA 8, HBD 4, PSA 155.64, QED 0.4
Compound (SMILES): COc1ccc2nc(C#N)ccc2c1
InChIKey: MOBUAKGGKVGTIE-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1
Measurement: IC50 = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 184.2, ALogP 2.12, HBA 3, HBD 0, PSA 45.91, QED 0.68
Compound (SMILES): O=[N+]([O-])c1ccc(N/N=C(\N=N\c2ccccc2)c2nc3ccccc3[nH]2)c([N+](=O)[O-])c1
InChIKey: TUAPOQRHXNALEU-PUUMLPFISA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 430.38, ALogP 4.94, HBA 8, HBD 2, PSA 164.07, QED 0.14
Compound (SMILES): N/C(=N\[N+](=O)[O-])N/N=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIKey: RODAAYVFYDKHGT-AUWJEWJLSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Binding affinity to ERK2 by fluorescence quenching
Measurement: Kd = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 318.25, ALogP 1.28, HBA 6, HBD 2, PSA 162.19, QED 0.36
Compound (SMILES): CNC(=O)N(OC(N)=O)C(C)=O
InChIKey: NPXDSXMQAPLKDD-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 175.14, ALogP -0.82, HBA 4, HBD 2, PSA 101.73, QED 0.47
Compound (SMILES): O=C(CSc1nnc(-c2ccco2)[nH]1)c1ccc(Br)cc1
InChIKey: DWMRCDGJUFQFKA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Binding affinity to ERK2 by fluorescence quenching
Measurement: Kd = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 364.22, ALogP 3.8, HBA 5, HBD 1, PSA 71.78, QED 0.55
Compound (SMILES): CCOC(=O)C1=NN(c2ccccc2)C(=O)/C1=C\NC(=S)N/N=C1\C(=O)Nc2ccccc21
InChIKey: QONAGHSVZOGIRP-QINSGFPZSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 462.49, ALogP 1.66, HBA 7, HBD 3, PSA 124.49, QED 0.27
Compound (SMILES): COc1cc(/C=C2/NC(=O)NC2=O)ccc1OCc1ccc(Br)cc1
InChIKey: DYWMUHUJXZYYSC-RIYZIHGNSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Binding affinity to ERK2 by fluorescence quenching
Measurement: Kd = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 403.23, ALogP 3.22, HBA 4, HBD 2, PSA 76.66, QED 0.59
Compound (SMILES): O=C1C=CC(=O)c2c1cc1ccccc1c2O
InChIKey: WRNLLFFUMFNHNF-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 224.22, ALogP 2.48, HBA 3, HBD 1, PSA 54.37, QED 0.75
Compound (SMILES): NC(=O)COc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1
InChIKey: LERBSTKHDLUSPN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Binding affinity to ERK2 by fluorescence quenching
Measurement: Kd = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 305.32, ALogP -0.54, HBA 5, HBD 3, PSA 110.52, QED 0.39
Compound (SMILES): CCCCCc1ccc(C(=O)N(CCN(CCCC)CCCC)Cc2ccc(-c3cncnc3)cc2)cc1
InChIKey: GNQCHRYKSHLWCJ-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin 2 using Dabcyl-ERNleF:LSFP-EDANS as substrate after 40 mins by FRET assay
Measurement: IC50 = 351 nM (pChEMBL 6.460000038146973)
Descriptors: MW 514.76, ALogP 7.42, HBA 4, HBD 0, PSA 49.33, QED 0.18
Compound (SMILES): CCCCCc1ccc(C(=O)N(CCN(CCCC)CCCC)Cc2ccc(NCc3ccccc3)cc2)cc1
InChIKey: KEEVFMYKXGKSIB-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of PM2 by FRET assay
Measurement: IC50 = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 541.82, ALogP 8.58, HBA 3, HBD 1, PSA 35.58, QED 0.15
Compound (SMILES): CCCCCc1ccc(C(=O)N(CCN(CCCC)CCCC)Cc2ccc(-c3ccc4c(c3)OCO4)cc2)cc1
InChIKey: JVCORHZVEQMEQL-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of PM2 by FRET assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 556.79, ALogP 8.36, HBA 4, HBD 0, PSA 42.01, QED 0.16
Compound (SMILES): CCCCCc1ccc(C(=O)N(CCN(CCCC)CCCC)Cc2ccc(-c3ccccc3)nc2)cc1
InChIKey: GUZCOKRWMLZMDA-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of PM2 by FRET assay
Measurement: IC50 = 589 nM (pChEMBL 6.230000019073486)
Descriptors: MW 513.77, ALogP 8.03, HBA 3, HBD 0, PSA 36.44, QED 0.17
Compound (SMILES): CCCCCc1ccc(C(=O)N(CCN(CCCC)CCCC)Cc2ccc(N(C)Cc3ccccc3)cc2)cc1
InChIKey: BHGOMTHHRLZDFY-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of PM2 by FRET assay
Measurement: IC50 = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 555.85, ALogP 8.6, HBA 3, HBD 0, PSA 26.79, QED 0.14
Compound (SMILES): O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@@H]1O
InChIKey: CXQWRCVTCMQVQX-HUUCEWRRSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 304.25, ALogP 1.19, HBA 7, HBD 5, PSA 127.45, QED 0.5
Compound (SMILES): CCCCCc1ccc(C(=O)N(Cc2ccc(-c3ccc(CC(=O)OC)cc3)cc2)C2CCN(CCC(C)C)CC2)cc1
InChIKey: ALYUYVFLAGJFDX-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of PM2 by FRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 582.83, ALogP 7.95, HBA 4, HBD 0, PSA 49.85, QED 0.14
Compound (SMILES): CCCCCc1ccc(C(=O)N(CCN2CCC(Cc3ccccc3)CC2)Cc2ccc(-c3ccc4c(c3)OCO4)cc2)cc1
InChIKey: YNCPOSDOEJVCPT-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of PM2 by FRET assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 602.82, ALogP 8.41, HBA 4, HBD 0, PSA 42.01, QED 0.14
Compound (SMILES): CCCCCc1ccc(C(=O)N(CCN2CCC(CCCc3ccccc3)CC2)Cc2ccc(-c3ccc4c(c3)OCO4)cc2)cc1
InChIKey: GUOMHZSOLKHKJV-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of PM2 by FRET assay
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 630.87, ALogP 9.19, HBA 4, HBD 0, PSA 42.01, QED 0.12
Compound (SMILES): CCCCCc1ccc(C(=O)N(CCN(CCO)Cc2ccccc2)Cc2ccc(-c3ccc4c(c3)OCO4)cc2)cc1
InChIKey: XWOBQOBLEKAXFV-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of PM2 by FRET assay
Measurement: IC50 = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 578.75, ALogP 6.95, HBA 5, HBD 1, PSA 62.24, QED 0.15
Compound (SMILES): CCCCCc1ccc(C(=O)N(CCN(CCC)CCC)Cc2ccc(-c3ccc4c(c3)OCO4)cc2)cc1
InChIKey: YKOUKXYRLJFZAA-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of PM2 by FRET assay
Measurement: IC50 = 531 nM (pChEMBL 6.28000020980835)
Descriptors: MW 528.74, ALogP 7.58, HBA 4, HBD 0, PSA 42.01, QED 0.19
Compound (SMILES): CCCCCc1ccc(C(=O)N(CCN(CCCC)CCCC)Cc2ccc(-c3ccccc3)cn2)cc1
InChIKey: ZIFKOHLXONTVQI-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of PM2 by FRET assay
Measurement: IC50 = 2345 nM (pChEMBL 5.630000114440918)
Descriptors: MW 513.77, ALogP 8.03, HBA 3, HBD 0, PSA 36.44, QED 0.17
Compound (SMILES): CCCCCc1ccc(C(=O)N(CCN(CCCC)CCCC)Cc2ccc(Nc3ccccc3)cc2)cc1
InChIKey: AJZIUDQKEBRORX-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of PM2 by FRET assay
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 527.8, ALogP 8.71, HBA 3, HBD 1, PSA 35.58, QED 0.17
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(=O)[nH]c3c(sc4ccccc43)c2=O)CC1
InChIKey: NFPVLBNNIZXLMJ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]BE2254 from human cloned adrenergic alpha 1A receptor expressed in HEK293 cells
Measurement: Ki = 3.311 nM (pChEMBL 8.479999542236328)
Descriptors: MW 436.54, ALogP 2.74, HBA 7, HBD 1, PSA 70.57, QED 0.52
Compound (SMILES): CCCCCc1ccc(C(=O)N(CCN(CC)CCN(CC)CC)Cc2ccc(-c3ccc4c(c3)OCO4)cc2)cc1
InChIKey: UQPYSPNQGHBAMT-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of PM2 by FRET assay
Measurement: IC50 = 439 nM (pChEMBL 6.360000133514404)
Descriptors: MW 571.81, ALogP 7.12, HBA 5, HBD 0, PSA 45.25, QED 0.16
Compound (SMILES): CCCCCc1ccc(C(=O)N(CCN(CCCC)CCCC)Cc2ccc(-c3ccc(CC(=O)OC)cc3)cc2)cc1
InChIKey: OMHINHHMZYKPLC-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of PM2 by FRET assay
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 584.85, ALogP 8.35, HBA 4, HBD 0, PSA 49.85, QED 0.1
Compound (SMILES): CCCCCc1ccc(C(=O)N(CCN(CCCC)CCCC)Cc2ccc(-c3ccc(CC(=O)O)cc3)cc2)cc1
InChIKey: BVVHHTCOBIXOBZ-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of PM2 by FRET assay
Measurement: IC50 = 463 nM (pChEMBL 6.329999923706055)
Descriptors: MW 570.82, ALogP 8.26, HBA 3, HBD 1, PSA 60.85, QED 0.15
Compound (SMILES): CCCCCc1ccc(C(=O)N(CCN(CCCC)CCCC)Cc2ccc(-c3ccc(OCCO)cc3)cc2)cc1
InChIKey: ROGCENAOUIXFGX-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of PM2 by FRET assay
Measurement: IC50 = 511 nM (pChEMBL 6.289999961853027)
Descriptors: MW 572.83, ALogP 8, HBA 4, HBD 1, PSA 53.01, QED 0.14
Compound (SMILES): CCCCCc1ccc(C(=O)N(CCN(CCCC)CCCC)Cc2ccc(-c3ccc(CC(=O)NCc4ccccc4)cc3)cc2)cc1
InChIKey: NNGQIBLFBRAJNF-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of PM2 by FRET assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 659.96, ALogP 9.49, HBA 3, HBD 1, PSA 52.65, QED 0.09
Compound (SMILES): CCCCCc1ccc(C(=O)N(CCN(CCCC)CCCC)Cc2ccc(-c3ccc(C(=O)N4CCSCC4)cc3)cc2)cc1
InChIKey: WTMDLVOLKMVHAS-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of PM2 by FRET assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 641.97, ALogP 8.82, HBA 4, HBD 0, PSA 43.86, QED 0.13
Compound (SMILES): CCCCCc1ccc(C(=O)N(CCN(CCCC)CCCC)Cc2ccc(-c3ccc(C(=O)NCc4ccccc4)cc3)cc2)cc1
InChIKey: PYSGQCOKXFGSLG-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of PM2 by FRET assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 645.93, ALogP 9.56, HBA 3, HBD 1, PSA 52.65, QED 0.1
Compound (SMILES): CCCCCc1ccc(C(=O)N(CCN(CCCC)CCCC)Cc2ccc(-c3ccc(CC(=O)N4CCOCC4)cc3)cc2)cc1
InChIKey: PFOLCEINNBUMGR-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of PM2 by FRET assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 639.92, ALogP 8.03, HBA 4, HBD 0, PSA 53.09, QED 0.12
Compound (SMILES): CCCCCc1ccc(C(=O)N(CCN(CCCC)CCCC)Cc2ccc(-c3ccc(C(=O)N(C)C)cc3)cc2)cc1
InChIKey: QDFXXYFSIRQYJV-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of PM2 by FRET assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 583.86, ALogP 8.33, HBA 3, HBD 0, PSA 43.86, QED 0.14
Compound (SMILES): CCCCCc1ccc(C(=O)N(CCN(CCCC)CCCC)Cc2ccc(-c3ccc(CC(=O)N(C)Cc4ccccc4)cc3)cc2)cc1
InChIKey: HVSKDFHVTFRADD-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of PM2 by FRET assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 673.99, ALogP 9.83, HBA 3, HBD 0, PSA 43.86, QED 0.08
Compound (SMILES): CCCCCc1ccc(C(=O)N(CCN(CCCC)CCCC)Cc2ccc(NC(=O)c3ccnc(OC)c3)cc2)cc1
InChIKey: MFIWYRHXSPAMFD-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of PM2 by FRET assay
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 586.82, ALogP 7.62, HBA 5, HBD 1, PSA 74.77, QED 0.15
Compound (SMILES): CCCOC(=O)N1CCc2c(OCCc3nc(-c4ccc(-c5ccccc5)cc4)oc3C)ccc(CCC(=O)O)c2C1
InChIKey: LLUZQFNWHGWRKI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of tritium labeled ligand from human PPARalpha by SPA assay
Measurement: EC50 = 2393 nM (pChEMBL 5.619999885559082)
Descriptors: MW 568.67, ALogP 6.86, HBA 6, HBD 1, PSA 102.1, QED 0.21
Compound (SMILES): Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1CCOc1ccc(CCC(=O)O)c2c1CCN(C(=O)OCC(C)(C)C)C2
InChIKey: JYMSZNJYYIGFPC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of tritium labeled ligand from human PPARgamma by SPA assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 596.72, ALogP 7.5, HBA 6, HBD 1, PSA 102.1, QED 0.2
Compound (SMILES): CCCCCc1ccc(C(=O)N(CCN(CC)CC)Cc2ccc(-c3ccc4c(c3)OCO4)cc2)cc1
InChIKey: FECDQOVTVPBBHS-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of PM2 by FRET assay
Measurement: IC50 = 1519 nM (pChEMBL 5.820000171661377)
Descriptors: MW 500.68, ALogP 6.8, HBA 4, HBD 0, PSA 42.01, QED 0.24
Compound (SMILES): CCCCCc1ccc(C(=O)N(CCN(CCCC)CCCC)Cc2ccc(-c3ccc4c(c3)OCO4)nc2)cc1
InChIKey: HHAFPUVIIKSFEA-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of PM2 by FRET assay
Measurement: IC50 = 437 nM (pChEMBL 6.360000133514404)
Descriptors: MW 557.78, ALogP 7.75, HBA 5, HBD 0, PSA 54.9, QED 0.16
Compound (SMILES): CCCCCc1ccc(C(=O)N(CCN(CCCC)CCCC)Cc2ccc(N(C)c3ccccc3)cc2)cc1
InChIKey: PYSJNFKHFZAARP-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of PM2 by FRET assay
Measurement: IC50 = 574 nM (pChEMBL 6.239999771118164)
Descriptors: MW 541.82, ALogP 8.73, HBA 3, HBD 0, PSA 26.79, QED 0.15
Compound (SMILES): COc1ccc(Cl)cc1N1CCN(CCn2c(=O)[nH]c3c([nH]c4ccccc43)c2=O)CC1
InChIKey: DYXJVPXSKMEWAK-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]BE2254 from human cloned adrenergic alpha 1A receptor expressed in HEK293 cells
Measurement: Ki = 8.318 nM (pChEMBL 8.079999923706055)
Descriptors: MW 453.93, ALogP 2.66, HBA 6, HBD 2, PSA 86.36, QED 0.48
Compound (SMILES): CCCCCc1ccc(C(=O)N(CCN(C(C)C)C(C)C)Cc2ccc(-c3ccc4c(c3)OCO4)cc2)cc1
InChIKey: SVHRGZJIJZFNIB-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of PM2 by FRET assay
Measurement: IC50 = 1501 nM (pChEMBL 5.820000171661377)
Descriptors: MW 528.74, ALogP 7.58, HBA 4, HBD 0, PSA 42.01, QED 0.21
Compound (SMILES): CCCCCc1ccc(C(=O)N(CCN(CCCC)CCCC)Cc2ccc(-c3ccc4c(c3)OCO4)cn2)cc1
InChIKey: UHCQTYFWANNTIK-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of PM2 by FRET assay
Measurement: IC50 = 1912 nM (pChEMBL 5.71999979019165)
Descriptors: MW 557.78, ALogP 7.75, HBA 5, HBD 0, PSA 54.9, QED 0.16
Compound (SMILES): CCCCCc1ccc(C(=O)N(CCN(CCCC)CCCC)Cc2ccc(Nc3ccncc3)cc2)cc1
InChIKey: UTKADJCRWBMFIM-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of PM2 by FRET assay
Measurement: IC50 = 1816 nM (pChEMBL 5.739999771118164)
Descriptors: MW 528.79, ALogP 8.1, HBA 4, HBD 1, PSA 48.47, QED 0.17
Compound (SMILES): COc1ccc(Cl)cc1N1CCN(CCn2c(=O)[nH]c3c(sc4ccccc43)c2=O)CC1
InChIKey: CQVOUGAYKKUSBQ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]BE2254 from human cloned adrenergic alpha 1A receptor expressed in HEK293 cells
Measurement: Ki = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 470.98, ALogP 3.39, HBA 7, HBD 1, PSA 70.57, QED 0.48
Compound (SMILES): CCCCCc1ccc(C(=O)N(CCN2CCCCC2)Cc2ccc(-c3ccc4c(c3)OCO4)cc2)cc1
InChIKey: LGVKNYCGCBYCKK-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of PM2 by FRET assay
Measurement: IC50 = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 512.69, ALogP 6.94, HBA 4, HBD 0, PSA 42.01, QED 0.26
Compound (SMILES): CCCCCc1ccc(C(=O)N(CCN(CCCC)CCCC)Cc2ccc(-c3ccccn3)nc2)cc1
InChIKey: KAKKSKBNYKULAA-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of PM2 by FRET assay
Measurement: IC50 = 736 nM (pChEMBL 6.130000114440918)
Descriptors: MW 514.76, ALogP 7.42, HBA 4, HBD 0, PSA 49.33, QED 0.18
Compound (SMILES): CCCCCc1ccc(C(=O)N(CCN(CCCC)CCCC)Cc2ccc(N(C)c3ccncc3)cc2)cc1
InChIKey: JLKJJYNPLIIIFH-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of PM2 by FRET assay
Measurement: IC50 = 3015 nM (pChEMBL 5.519999980926514)
Descriptors: MW 542.81, ALogP 8.13, HBA 4, HBD 0, PSA 39.68, QED 0.15
Compound (SMILES): O=c1[nH]c2c(sc3ccccc32)c(=O)n1CCN1CCN(c2ccc(Cl)c(Cl)c2)CC1
InChIKey: CLMAYMICDQACRV-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]BE2254 from human cloned adrenergic alpha 1A receptor expressed in HEK293 cells
Measurement: Ki = 4265.8 nM (pChEMBL 5.369999885559082)
Descriptors: MW 475.4, ALogP 4.03, HBA 6, HBD 1, PSA 61.34, QED 0.48
Compound (SMILES): Cn1c(=O)n(CCN2CCN(c3ccc(Cl)c(Cl)c3)CC2)c(=O)c2c1c1ccccc1n2C
InChIKey: ZOJCSVHWXFCTBG-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]BE2254 from human cloned adrenergic alpha 1A receptor expressed in HEK293 cells
Measurement: Ki = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 486.4, ALogP 3.32, HBA 7, HBD 0, PSA 55.41, QED 0.44
Compound (SMILES): CCCCCc1ccc(C(=O)N(CCN2CCOCC2)Cc2ccc(-c3ccc4c(c3)OCO4)cc2)cc1
InChIKey: PUVYVEFZGKSNAD-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of PM2 by FRET assay
Measurement: IC50 = 2897 nM (pChEMBL 5.539999961853027)
Descriptors: MW 514.67, ALogP 5.79, HBA 5, HBD 0, PSA 51.24, QED 0.3
Compound (SMILES): CCCCCc1ccc(C(=O)N(CCN(CCCC)CCCC)Cc2ccc(-c3cccnc3)nc2)cc1
InChIKey: FBWJKKVVWCJXCZ-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of PM2 by FRET assay
Measurement: IC50 = 587 nM (pChEMBL 6.230000019073486)
Descriptors: MW 514.76, ALogP 7.42, HBA 4, HBD 0, PSA 49.33, QED 0.18
Compound (SMILES): COc1ccc(Cl)cc1N1CCN(CCn2c(C)nc3c([nH]c4ccccc43)c2=O)CC1
InChIKey: AMDQVJAWEJXJFN-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]BE2254 from human cloned adrenergic alpha 1A receptor expressed in HEK293 cells
Measurement: Ki = 1.318 nM (pChEMBL 8.880000114440918)
Descriptors: MW 451.96, ALogP 3.67, HBA 6, HBD 1, PSA 66.39, QED 0.5
Compound (SMILES): Cc1nc2c([nH]c3ccccc32)c(=O)n1CCN1CCN(c2ccc(Cl)c(Cl)c2)CC1
InChIKey: IZXNMSMOJJZRBE-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]BE2254 from human cloned adrenergic alpha 1A receptor expressed in HEK293 cells
Measurement: Ki = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 456.38, ALogP 4.32, HBA 5, HBD 1, PSA 57.16, QED 0.5
Compound (SMILES): CCCCCc1ccc(C(=O)N(CCN(CCCC)CCCC)Cc2ccc(-c3ccccc3)cc2)cc1
InChIKey: WWGXCRCPDYTLGA-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of PM2 by FRET assay
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 512.78, ALogP 8.63, HBA 2, HBD 0, PSA 23.55, QED 0.17
Compound (SMILES): CCCCCc1ccc(C(=O)N(CCN(CCCC)CCCC)Cc2ccc(-c3cccnc3)cn2)cc1
InChIKey: SQDHZTIBRZBSDS-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of PM2 by FRET assay
Measurement: IC50 = 5266 nM (pChEMBL 5.28000020980835)
Descriptors: MW 514.76, ALogP 7.42, HBA 4, HBD 0, PSA 49.33, QED 0.18
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(C)nc3c(sc4ccccc43)c2=O)CC1
InChIKey: KRIXMAGTZZHFLF-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]BE2254 from human cloned adrenergic alpha 1A receptor expressed in HEK293 cells
Measurement: Ki = 1.479 nM (pChEMBL 8.829999923706055)
Descriptors: MW 434.57, ALogP 3.75, HBA 7, HBD 0, PSA 50.6, QED 0.48
Compound (SMILES): CCCCCc1ccc(C(=O)N(CCN(CCCC)CCCC)Cc2ccc(-n3cccc3)cc2)cc1
InChIKey: PKAFZIXYLJTMNU-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of PM2 by FRET assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 501.76, ALogP 7.75, HBA 3, HBD 0, PSA 28.48, QED 0.18
Compound (SMILES): CCCCCc1ccc(C(=O)N(CCN(CCCC)CCCC)Cc2ccc(-c3ccncc3)nc2)cc1
InChIKey: UVSDOXGGZOMWGL-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of PM2 by FRET assay
Measurement: IC50 = 642 nM (pChEMBL 6.190000057220459)
Descriptors: MW 514.76, ALogP 7.42, HBA 4, HBD 0, PSA 49.33, QED 0.18
Compound (SMILES): CN(C)C(=N)NC(=N)N
InChIKey: XZWYZXLIPXDOLR-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 129.17, ALogP -1.03, HBA 2, HBD 4, PSA 88.99, QED 0.25
Compound (SMILES): COc1ccc(Cl)cc1N1CCN(CCn2c(C)nc3c(sc4ccccc43)c2=O)CC1
InChIKey: LGOXMVBGBCZVNL-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]BE2254 from human cloned adrenergic alpha 1A receptor expressed in HEK293 cells
Measurement: Ki = 3.467 nM (pChEMBL 8.460000038146973)
Descriptors: MW 469.01, ALogP 4.4, HBA 7, HBD 0, PSA 50.6, QED 0.43
Compound (SMILES): CCCCCc1ccc(C(=O)N(CCN(CCCC)CCCC)Cc2ccc(-n3ccc4ccccc43)cc2)cc1
InChIKey: OAWDWPLMFRLCPM-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of PM2 by FRET assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 551.82, ALogP 8.91, HBA 3, HBD 0, PSA 28.48, QED 0.12
Compound (SMILES): CCCCCc1ccc(C(=O)N(CCN(CCCC)CCCC)Cc2ccc(-c3ccncc3)cn2)cc1
InChIKey: UMPJKFOAKIXDKO-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of PM2 by FRET assay
Measurement: IC50 = 4553 nM (pChEMBL 5.340000152587891)
Descriptors: MW 514.76, ALogP 7.42, HBA 4, HBD 0, PSA 49.33, QED 0.18
Compound (SMILES): CCCCCc1ccc(C(=O)N(CCN(CCCC)CCCC)Cc2ccc(NC(=O)C3CCNCC3)cc2)cc1
InChIKey: SRANEWVNHUJWRC-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of PM2 by FRET assay
Measurement: IC50 = 464 nM (pChEMBL 6.329999923706055)
Descriptors: MW 562.84, ALogP 6.9, HBA 4, HBD 2, PSA 64.68, QED 0.19
Compound (SMILES): CCCCCc1ccc(C(=O)N(CCN(CCCC)CCCC)Cc2ccc(-c3cncnc3)nc2)cc1
InChIKey: PRUIAFYCRPBATJ-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of PM2 by FRET assay
Measurement: IC50 = 2229 nM (pChEMBL 5.650000095367432)
Descriptors: MW 515.75, ALogP 6.82, HBA 5, HBD 0, PSA 62.22, QED 0.18
Compound (SMILES): CCCCCc1ccc(C(=O)N(CCN(CCCC)CCCC)Cc2ccc(NC(=O)C3CCCNC3)cc2)cc1
InChIKey: UHUZETZGBNNICB-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of PM2 by FRET assay
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 562.84, ALogP 6.9, HBA 4, HBD 2, PSA 64.68, QED 0.19
Compound (SMILES): CCCCCc1ccc(C(=O)N(CCN(CCCC)CCCC)Cc2ccc(-c3cncnc3)cn2)cc1
InChIKey: PWHORWWQQSDBRG-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of PM2 by FRET assay
Measurement: IC50 = 8530 nM (pChEMBL 5.070000171661377)
Descriptors: MW 515.75, ALogP 6.82, HBA 5, HBD 0, PSA 62.22, QED 0.18
Compound (SMILES): CCCCCc1ccc(C(=O)N(CCN(CCCC)CCCC)Cc2ccc(NC(=O)c3cnccn3)cc2)cc1
InChIKey: DGFMTBRHWQHOLH-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of PM2 by FRET assay
Measurement: IC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 557.78, ALogP 7.01, HBA 5, HBD 1, PSA 78.43, QED 0.17
Compound (SMILES): CCCCCc1ccc(C(=O)N(CCN(CCCC)CCCC)Cc2ccc(N(CC)CC)cc2)cc1
InChIKey: QOTAINLOHGDGMP-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of PM2 by FRET assay
Measurement: IC50 = 1491 nM (pChEMBL 5.829999923706055)
Descriptors: MW 507.81, ALogP 7.81, HBA 3, HBD 0, PSA 26.79, QED 0.18
Compound (SMILES): CCCCCc1ccc(C(=O)N(CCN(CCCC)CCCC)Cc2ccc(-c3ccccn3)cc2)cc1
InChIKey: ZPFPLOXODDMUQP-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin 2 using Dabcyl-ERNleF:LSFP-EDANS as substrate after 40 mins by FRET assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 513.77, ALogP 8.03, HBA 3, HBD 0, PSA 36.44, QED 0.17
Compound (SMILES): CCCCCc1ccc(C(=O)N(CCN(CCCC)CCCC)Cc2ccc(N3CCCCC3)cc2)cc1
InChIKey: ZZXGVFYSVJWFHP-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of PM2 by FRET assay
Measurement: IC50 = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 519.82, ALogP 7.95, HBA 3, HBD 0, PSA 26.79, QED 0.2
Compound (SMILES): CCCCCc1ccc(C(=O)N(CCN(CCCC)CCCC)Cc2ccc(N3CCN(c4ccccc4)CC3)cc2)cc1
InChIKey: LWMGDYFLCTUAOJ-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of PM2 by FRET assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 596.9, ALogP 8.29, HBA 4, HBD 0, PSA 30.03, QED 0.14
Compound (SMILES): CCCCCc1ccc(C(=O)N(CCN(CCCC)CCCC)Cc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cc1
InChIKey: FLQQATFWBRDXHU-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of PM2 by FRET assay
Measurement: IC50 = 646 nM (pChEMBL 6.190000057220459)
Descriptors: MW 610.93, ALogP 8.29, HBA 4, HBD 0, PSA 30.03, QED 0.13
Compound (SMILES): CCCCCc1ccc(C(=O)N(CCN(CCCC)CCCC)Cc2ccc(-c3cccnc3)cc2)cc1
InChIKey: SYYDTXOLWIDTSO-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of PM2 by FRET assay
Measurement: IC50 = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 513.77, ALogP 8.03, HBA 3, HBD 0, PSA 36.44, QED 0.17
Compound (SMILES): CCCCCc1ccc(C(=O)N(CCN(CCCC)CCCC)Cc2ccc(N3CCSCC3)cc2)cc1
InChIKey: BOHRVUQPTAUFRA-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of PM2 by FRET assay
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 537.86, ALogP 7.52, HBA 4, HBD 0, PSA 26.79, QED 0.2
Compound (SMILES): CCCCCc1ccc(C(=O)N(CCCc2ccccc2)C2CCN(Cc3ccccc3)CC2)cc1
InChIKey: DEJADQVQLRRJFH-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of PM2 by FRET assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 482.71, ALogP 7.16, HBA 2, HBD 0, PSA 23.55, QED 0.26
Compound (SMILES): CCCCCc1ccc(C(=O)N(CCN2CCCCC2)Cc2ccc(C(F)(F)F)cc2)cc1
InChIKey: LRYJBOYQSSLBDH-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of PM2 by FRET assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 460.58, ALogP 6.57, HBA 2, HBD 0, PSA 23.55, QED 0.37
Compound (SMILES): CCCCCc1ccc(C(=O)N(CCN(CCCC)CCCC)Cc2ccc(-c3ccncc3)cc2)cc1
InChIKey: DTFLFPKZLHXGED-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of PM2 by FRET assay
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 513.77, ALogP 8.03, HBA 3, HBD 0, PSA 36.44, QED 0.17
Compound (SMILES): CCCCCc1ccc(C(=O)N(CCN(CCCC)CCCC)Cc2ccc(N3CCN(C)CC3)cc2)cc1
InChIKey: IEHQTICWOKKGOQ-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of PM2 by FRET assay
Measurement: IC50 = 2549 nM (pChEMBL 5.590000152587891)
Descriptors: MW 534.83, ALogP 6.72, HBA 4, HBD 0, PSA 30.03, QED 0.21
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CCC(=O)O)c(CNC(=O)OCc2ccccc2)c1
InChIKey: FUTRFISBYXLQDO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity at human PPARgamma in CV1 cells
Measurement: EC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 514.58, ALogP 5.72, HBA 6, HBD 2, PSA 110.89, QED 0.25
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CCC(=O)O)c(CNC(=O)NCc2ccccc2)c1
InChIKey: NNNRPKMCCBNBJH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]2-methyl-2-(4-{3-propyl-(5-pyridin-2yl-thiophene-2-sulfonyl)-amino]-pro-pyl}-phenoxy)-propionic acid from human PPARgamma
Measurement: IC50 = 706 nM (pChEMBL 6.150000095367432)
Descriptors: MW 513.59, ALogP 5.29, HBA 5, HBD 3, PSA 113.69, QED 0.24
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CCC(=O)O)c(CNC(=O)CCc2ccccc2)c1
InChIKey: GWVGBNLWVXZVGV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]2-methyl-2-(4-{3-propyl-(5-pyridin-2yl-thiophene-2-sulfonyl)-amino]-pro-pyl}-phenoxy)-propionic acid from human PPARgamma
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 512.61, ALogP 5.54, HBA 5, HBD 2, PSA 101.66, QED 0.24
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CCC(=O)O)c(CNS(=O)(=O)Cc2ccccc2)c1
InChIKey: AFMUUVLVLJLAEP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]2-methyl-2-(4-{3-propyl-(5-pyridin-2yl-thiophene-2-sulfonyl)-amino]-pro-pyl}-phenoxy)-propionic acid from human PPARgamma
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 534.63, ALogP 4.91, HBA 6, HBD 2, PSA 118.73, QED 0.25
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CCC(=O)O)c(CNC(=O)OC(C)C)c1
InChIKey: QDTHAXJGRDPCSZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]2-methyl-2-(4-{3-propyl-(5-pyridin-2yl-thiophene-2-sulfonyl)-amino]-pro-pyl}-phenoxy)-propionic acid from human PPARgamma
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 466.53, ALogP 4.92, HBA 6, HBD 2, PSA 110.89, QED 0.41
Compound (SMILES): Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1CCOc1ccc(CCC(=O)O)c(CNC(=O)Oc2cnccn2)c1
InChIKey: VATCVNIKAWMLQK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]2-methyl-2-(4-{3-propyl-(5-pyridin-2yl-thiophene-2-sulfonyl)-amino]-pro-pyl}-phenoxy)-propionic acid from human PPARgamma
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 578.63, ALogP 6.03, HBA 8, HBD 2, PSA 136.67, QED 0.18
Compound (SMILES): CCN(CC)CCc1cn(S(=O)(=O)c2ccccc2)c2ccccc12
InChIKey: GMDGMGSBGXSQLX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 356.49, ALogP 3.76, HBA 4, HBD 0, PSA 42.31, QED 0.65
Compound (SMILES): COc1cccc2c1c(CCN(C)C)cn2S(=O)(=O)c1ccccc1
InChIKey: GEORPUVVXOBYHO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 358.46, ALogP 2.99, HBA 5, HBD 0, PSA 51.54, QED 0.68
Compound (SMILES): Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1CCOc1ccc(CCC(=O)O)c(CNC(=O)OC(C)C)c1
InChIKey: QLZAMMQCUXFOTM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of tritium labeled ligand from human PPARalpha by SPA assay
Measurement: IC50 = 3489 nM (pChEMBL 5.460000038146973)
Descriptors: MW 542.63, ALogP 6.59, HBA 6, HBD 2, PSA 110.89, QED 0.21
Compound (SMILES): CS(=O)(=O)c1cc(F)cc2c3c(n(Cc4ccc(Cl)cc4)c12)C(CC(=O)O)CC3
InChIKey: NXFFJDQHYLNEJK-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity to human DP receptor expressed in HEK293 cells
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 435.9, ALogP 4.39, HBA 4, HBD 1, PSA 76.37, QED 0.64
Compound (SMILES): Cc1oc(-c2ccc(Oc3ccccc3)cc2)nc1CCOc1ccc(CCC(=O)O)c(CNC(=O)OC(C)C)c1
InChIKey: MAINKGNWZLMMRF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]2-methyl-2-(4-{3-propyl-(5-pyridin-2yl-thiophene-2-sulfonyl)-amino]-pro-pyl}-phenoxy)-propionic acid from human PPARgamma
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 558.63, ALogP 6.72, HBA 7, HBD 2, PSA 120.12, QED 0.19
Compound (SMILES): Cc1oc(-c2ccc(-c3ncccn3)cc2)nc1CCOc1ccc(CCC(=O)O)c(CNC(=O)OC(C)C)c1
InChIKey: NTXHMSZOGJFPTJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]2-methyl-2-(4-{3-propyl-(5-pyridin-2yl-thiophene-2-sulfonyl)-amino]-pro-pyl}-phenoxy)-propionic acid from human PPARgamma
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 544.61, ALogP 5.38, HBA 8, HBD 2, PSA 136.67, QED 0.24
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CCC(=O)O)c(CNC(=O)Oc2cnccn2)c1
InChIKey: CASKZOPCCIBBBW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]2-methyl-2-(4-{3-propyl-(5-pyridin-2yl-thiophene-2-sulfonyl)-amino]-pro-pyl}-phenoxy)-propionic acid from human PPARgamma
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 502.53, ALogP 4.37, HBA 8, HBD 2, PSA 136.67, QED 0.31
Compound (SMILES): Cc1sc(N2CCOCC2)nc1CCOc1ccc(CCC(=O)O)c(CNC(=O)OC(C)C)c1
InChIKey: IACIAFCVQNZHDL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]2-methyl-2-(4-{3-propyl-(5-pyridin-2yl-thiophene-2-sulfonyl)-amino]-pro-pyl}-phenoxy)-propionic acid from human PPARgamma
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 491.61, ALogP 3.56, HBA 8, HBD 2, PSA 110.22, QED 0.49
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(-c2cccn(Cc3ccc([C@@H](C)CC(=O)O)cc3)c2=O)cc1C
InChIKey: YDWZFLXHAFVVPG-NRFANRHFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha-4-beta-1 receptor expressed in Jurkat J6 cells by SPA
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 509.61, ALogP 6.4, HBA 4, HBD 3, PSA 100.43, QED 0.26
Compound (SMILES): N#C/C(=N\OC(=O)N1CCOCC1)c1ccccc1
InChIKey: GBCXKVPUVIXEDZ-NTCAYCPXSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human Low density lipoprotein-associated phospholipase A2
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 259.26, ALogP 1.38, HBA 5, HBD 0, PSA 74.92, QED 0.46