lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc2nccnc2c1
InChIKey: IHJROTPCROQIGM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 346.42, ALogP 4.19, HBA 5, HBD 2, PSA 80.9, QED 0.55
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2N)cc1
InChIKey: BDYVCYUXCNZYRW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 242.28, ALogP 2.53, HBA 3, HBD 2, PSA 64.35, QED 0.81
Compound (SMILES): COc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1
InChIKey: FAGOMVKUBSQNCD-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 324.4, ALogP 4.26, HBA 4, HBD 2, PSA 64.35, QED 0.7
Compound (SMILES): C[C@@H](O[C@H]1OCCN(Cc2n[nH]c(=O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ATALOFNDEOCMKK-OITMNORJSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Meriones unguiculatus
UniProt: Q5DUB1
Assay: Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 534.43, ALogP 4.95, HBA 5, HBD 2, PSA 83.24, QED 0.44
Compound (SMILES): CC(C)(C)OC(=O)N1CC[C@H](c2ccccc2)[C@@H](C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
InChIKey: BVQGYVXUNMZWGR-RTWAWAEBSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]SP from human NK1 receptor expressed in CHO cells
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 530.51, ALogP 6.38, HBA 3, HBD 1, PSA 58.64, QED 0.47
Compound (SMILES): CC(C)(C)OC(=O)N1C[C@H](C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H](c2ccccc2)C1
InChIKey: NPDDZRLANBKRMU-UXHICEINSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]SP from human NK1 receptor expressed in CHO cells
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 516.48, ALogP 5.99, HBA 3, HBD 1, PSA 58.64, QED 0.51
Compound (SMILES): CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1c1ccccc1
InChIKey: NMNAPOVNXDLYJZ-RTWAWAEBSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]SP from human NK1 receptor expressed in CHO cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 530.51, ALogP 6.33, HBA 3, HBD 0, PSA 49.85, QED 0.43
Compound (SMILES): CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)[C@H]1CN(C(=O)C2CCCCC2)C[C@@H]1c1ccccc1
InChIKey: PRGSOEXCXSTEHC-RPWUZVMVSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]SP from human NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 540.55, ALogP 6.51, HBA 2, HBD 0, PSA 40.62, QED 0.41
Compound (SMILES): CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)[C@H]1CN(CC2CCCCC2)C[C@@H]1c1ccccc1
InChIKey: RMWDIPRGXUWYAE-RPBOFIJWSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]SP from human NK1 receptor expressed in CHO cells
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 526.57, ALogP 6.98, HBA 2, HBD 0, PSA 23.55, QED 0.38
Compound (SMILES): CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)[C@H]1CN(C(=O)N2CCCCC2)C[C@@H]1c1ccccc1
InChIKey: ZLRYQPMGPKDVDS-PKTZIBPZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]SP from human NK1 receptor expressed in CHO cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 541.54, ALogP 6, HBA 2, HBD 0, PSA 43.86, QED 0.45
Compound (SMILES): CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)[C@H]1CN(C(=O)NC2CCCCC2)C[C@@H]1c1ccccc1
InChIKey: AWTRYVNHQRRXBP-RPWUZVMVSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]SP from human NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 555.56, ALogP 6.44, HBA 2, HBD 1, PSA 52.65, QED 0.43
Compound (SMILES): CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)[C@H]1CN(C(=O)C2CCNCC2)C[C@@H]1c1ccccc1
InChIKey: YJTMHZTWZXTPJA-PKTZIBPZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]SP from human NK1 receptor expressed in CHO cells
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 541.54, ALogP 4.92, HBA 3, HBD 1, PSA 52.65, QED 0.55
Compound (SMILES): CC(=O)N1CCC(C(=O)N2C[C@H](C(=O)N(C)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](c3ccccc3)C2)CC1
InChIKey: QOPIOMWNHRCPAA-RPBOFIJWSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]SP from human NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 583.57, ALogP 5.18, HBA 3, HBD 0, PSA 60.93, QED 0.46
Compound (SMILES): CC(=O)N1CCC(C(=O)N2C[C@H](C(=O)N(C)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H](c3ccccc3)C2)CC1
InChIKey: QOPIOMWNHRCPAA-DQEYMECFSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]SP from human NK1 receptor expressed in CHO cells
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 583.57, ALogP 5.18, HBA 3, HBD 0, PSA 60.93, QED 0.46
Compound (SMILES): NC(N)Nc1ccc(CC(=O)c2ccccc2)cc1
InChIKey: OIOIBMFUWIYYFK-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 255.32, ALogP 1.72, HBA 4, HBD 3, PSA 81.14, QED 0.56
Compound (SMILES): CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)[C@H]1CN(C(=O)c2ncccn2)C[C@@H]1c1ccccc1
InChIKey: FZULZSYKENFFSE-RTWAWAEBSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]SP from human NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 536.48, ALogP 5.03, HBA 4, HBD 0, PSA 66.4, QED 0.43
Compound (SMILES): CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)[C@H]1CN(C(=O)c2cnccn2)C[C@@H]1c1ccccc1
InChIKey: ZKIZURCLUZYGRH-RTWAWAEBSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]SP from human NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 536.48, ALogP 5.03, HBA 4, HBD 0, PSA 66.4, QED 0.43
Compound (SMILES): CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)[C@H]1CN(C(=O)c2ccncn2)C[C@@H]1c1ccccc1
InChIKey: ZTGSEUWFJJLFQO-RTWAWAEBSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]SP from human NK1 receptor expressed in CHO cells
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 536.48, ALogP 5.03, HBA 4, HBD 0, PSA 66.4, QED 0.43
Compound (SMILES): CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)[C@H]1CN(C(=O)c2cncnc2)C[C@@H]1c1ccccc1
InChIKey: ONGMKBCDJFQFJA-YADHBBJMSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]SP from human NK1 receptor expressed in CHO cells
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 536.48, ALogP 5.03, HBA 4, HBD 0, PSA 66.4, QED 0.43
Compound (SMILES): Cc1cnc(C(=O)N2C[C@H](C(=O)N(C)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](c3ccccc3)C2)cn1
InChIKey: DCBQKYSGEJCDPL-YADHBBJMSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]SP from human NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 550.5, ALogP 5.34, HBA 4, HBD 0, PSA 66.4, QED 0.4
Compound (SMILES): CC(=O)N1CCC(C(=O)N2C[C@H](C(=O)N(C)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](c3ccc(F)cc3C)C2)CC1
InChIKey: QVYOBGVPVVZIAA-FTJBHMTQSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]SP from human NK1 receptor expressed in CHO cells in presence of 50% human serum
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 615.59, ALogP 5.63, HBA 3, HBD 0, PSA 60.93, QED 0.41
Compound (SMILES): CC(=O)N1CCC(C(=O)N2C[C@H](C(=O)N(C)C(C)(C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](c3ccc(F)cc3C)C2)CC1
InChIKey: QXYXAFHTANBIQX-SXOMAYOGSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]SP from human NK1 receptor expressed in CHO cells in presence of 50% human serum
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 643.64, ALogP 6.37, HBA 3, HBD 0, PSA 60.93, QED 0.36
Compound (SMILES): Cc1cnc(C(=O)N2C[C@H](C(=O)N(C)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](c3ccc(F)cc3C)C2)cn1
InChIKey: PDQQOEIEIIKGPR-PKTZIBPZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]SP from human NK1 receptor expressed in CHO cells in presence of 50% human serum
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 582.52, ALogP 5.78, HBA 4, HBD 0, PSA 66.4, QED 0.36
Compound (SMILES): CC(=O)N1CCC(C(=O)N2C[C@H](c3nc(C(C)(C)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)no3)[C@@H](c3ccc(F)cc3C)C2)CC1
InChIKey: BJBXILVBLCBQQY-FTJBHMTQSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]SP from human NK1 receptor expressed in CHO cells in presence of 50% human serum
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 654.63, ALogP 6.85, HBA 5, HBD 0, PSA 79.54, QED 0.28
Compound (SMILES): CC(=O)N1CCC(C(=O)N2C[C@@H](c3nc(C(C)(C)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)no3)[C@H](c3ccc(F)cc3C)C2)CC1
InChIKey: BJBXILVBLCBQQY-IZZNHLLZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]SP from human NK1 receptor expressed in CHO cells in presence of 50% human serum
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 654.63, ALogP 6.85, HBA 5, HBD 0, PSA 79.54, QED 0.28
Compound (SMILES): CC(=O)N1CCC(C(=O)N2C[C@H](c3noc(C(C)(C)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)n3)[C@@H](c3ccc(F)cc3C)C2)CC1
InChIKey: VCENFKCGBAWAEQ-FTJBHMTQSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]SP from human NK1 receptor expressed in CHO cells in presence of 50% human serum
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 654.63, ALogP 6.85, HBA 5, HBD 0, PSA 79.54, QED 0.28
Compound (SMILES): CC(=O)N1CCC(C(=O)N2C[C@@H](c3noc(C(C)(C)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)n3)[C@H](c3ccc(F)cc3C)C2)CC1
InChIKey: VCENFKCGBAWAEQ-IZZNHLLZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]SP from human NK1 receptor expressed in CHO cells in presence of 50% human serum
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 654.63, ALogP 6.85, HBA 5, HBD 0, PSA 79.54, QED 0.28
Compound (SMILES): CC(=O)N1CCC(C(=O)N2C[C@@H](C(=O)N(C)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H](c3ccccc3)C2)CC1
InChIKey: QOPIOMWNHRCPAA-LOSJGSFVSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]SP from human NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 583.57, ALogP 5.18, HBA 3, HBD 0, PSA 60.93, QED 0.46
Compound (SMILES): O=C1Nc2ccccc2C12NN=C(c1ccccc1)S2
InChIKey: OPMUPUCYNXWWEB-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5 by FRET assay
Measurement: IC50 = 24200 nM (pChEMBL 4.619999885559082)
Descriptors: MW 281.34, ALogP 2.49, HBA 4, HBD 2, PSA 53.49, QED 0.84
Compound (SMILES): O=C1Nc2ccc(Br)cc2C12NN=C(c1ccccc1)S2
InChIKey: RRBYYBWDUNSVAW-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5 by FRET assay
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 360.24, ALogP 3.25, HBA 4, HBD 2, PSA 53.49, QED 0.82
Compound (SMILES): Cc1ccc2c(c1)C1(NN=C(c3ccccc3)S1)C(=O)N2
InChIKey: FREUDXYIZICEHS-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5 by FRET assay
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 295.37, ALogP 2.8, HBA 4, HBD 2, PSA 53.49, QED 0.85
Compound (SMILES): CCc1ccc2c(c1)C1(NN=C(c3ccccc3)S1)C(=O)N2
InChIKey: ICJWVAKZQXYHBB-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5 by FRET assay
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 309.39, ALogP 3.05, HBA 4, HBD 2, PSA 53.49, QED 0.9
Compound (SMILES): O=C1Nc2ccc(OC(F)(F)F)cc2C12NN=C(c1ccccc1)S2
InChIKey: XKJIGXZSAWKITI-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5 by FRET assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 365.34, ALogP 3.39, HBA 5, HBD 2, PSA 62.72, QED 0.86
Compound (SMILES): Cc1ccc(C2=NNC3(S2)C(=O)Nc2ccccc23)cc1
InChIKey: BBMMLAFHBKDVAL-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5 by FRET assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 295.37, ALogP 2.8, HBA 4, HBD 2, PSA 53.49, QED 0.85
Compound (SMILES): Cc1ccc(C2=NNC3(S2)C(=O)Nc2ccc(C)cc23)cc1
InChIKey: JNGJBWPHVXFTBG-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5 by FRET assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 309.39, ALogP 3.11, HBA 4, HBD 2, PSA 53.49, QED 0.85
Compound (SMILES): CCc1ccc2c(c1)C1(NN=C(c3ccc(C)cc3)S1)C(=O)N2
InChIKey: KZYQYZPANJVPPY-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 323.42, ALogP 3.36, HBA 4, HBD 2, PSA 53.49, QED 0.89
Compound (SMILES): CCCc1ccc2c(c1)NC(=O)C21NN=C(c2ccc(C)cc2)S1
InChIKey: ZLQIPOKBETYHMN-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5 by FRET assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 337.45, ALogP 3.75, HBA 4, HBD 2, PSA 53.49, QED 0.9
Compound (SMILES): CSc1nc(NC2CCCC2)c([N+](=O)[O-])c(NC2CCCC2)n1
InChIKey: GSGVDKOCBKBMGG-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 337.45, ALogP 3.82, HBA 7, HBD 2, PSA 92.98, QED 0.35
Compound (SMILES): COc1ccc(C2=NNC3(S2)C(=O)Nc2ccccc23)cc1
InChIKey: ZKPRQYGVPYDRPR-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5 by FRET assay
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 311.37, ALogP 2.5, HBA 5, HBD 2, PSA 62.72, QED 0.89
Compound (SMILES): COc1ccc(C2=NNC3(S2)C(=O)Nc2ccc(C)cc23)cc1
InChIKey: VLEWRHSYUKZHIL-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5 by FRET assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 325.39, ALogP 2.81, HBA 5, HBD 2, PSA 62.72, QED 0.89
Compound (SMILES): CCc1ccc2c(c1)C1(NN=C(c3ccc(OC)cc3)S1)C(=O)N2
InChIKey: FDIIFPSGYRSERJ-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5 by FRET assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 339.42, ALogP 3.06, HBA 5, HBD 2, PSA 62.72, QED 0.9
Compound (SMILES): COc1ccc(C2=NNC3(S2)C(=O)Nc2ccc(Cl)cc23)cc1
InChIKey: CRWOZUDCPSMNEQ-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5 by FRET assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 345.81, ALogP 3.15, HBA 5, HBD 2, PSA 62.72, QED 0.88
Compound (SMILES): COc1ccc(C2=NNC3(S2)C(=O)Nc2ccc(Br)cc23)cc1
InChIKey: AMMYZZBUHBTFKB-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5 by FRET assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 390.26, ALogP 3.26, HBA 5, HBD 2, PSA 62.72, QED 0.83
Compound (SMILES): COc1ccc(C2=NNC3(S2)C(=O)Nc2ccc([N+](=O)[O-])cc23)cc1
InChIKey: WAFLZFXMNXUNMS-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5 by FRET assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 356.36, ALogP 2.41, HBA 7, HBD 2, PSA 105.86, QED 0.65
Compound (SMILES): CCCc1ccc2c(c1)NC(=O)C21NN=C(c2ccc(OC)cc2)S1
InChIKey: HBXVEQHRTCDTPV-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5 by FRET assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 353.45, ALogP 3.45, HBA 5, HBD 2, PSA 62.72, QED 0.88
Compound (SMILES): COc1ccc(C2=NNC3(S2)C(=O)Nc2cc(C)ccc23)cc1
InChIKey: CCZABUCLUWARCL-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5 by FRET assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 325.39, ALogP 2.81, HBA 5, HBD 2, PSA 62.72, QED 0.89
Compound (SMILES): COc1ccc(C2=NNC3(S2)C(=O)Nc2cc(Cl)ccc23)cc1
InChIKey: IPZPSWBUSLBCBI-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5 by FRET assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 345.81, ALogP 3.15, HBA 5, HBD 2, PSA 62.72, QED 0.88
Compound (SMILES): CN1C(=O)C2(NN=C(c3ccccc3)S2)c2ccccc21
InChIKey: GIDVOYLRWVOXGI-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5 by FRET assay
Measurement: IC50 = 24100 nM (pChEMBL 4.619999885559082)
Descriptors: MW 295.37, ALogP 2.51, HBA 4, HBD 1, PSA 44.7, QED 0.88
Compound (SMILES): CC(C)N1C(=O)C2(NN=C(c3ccccc3)S2)c2ccccc21
InChIKey: UELBYBHAJLYAIE-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5 by FRET assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 323.42, ALogP 3.29, HBA 4, HBD 1, PSA 44.7, QED 0.92
Compound (SMILES): O=C1N(c2ccccc2)c2ccccc2C12NN=C(c1ccccc1)S2
InChIKey: AVHGVNUKOVLQOX-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5 by FRET assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 357.44, ALogP 4.22, HBA 4, HBD 1, PSA 44.7, QED 0.75
Compound (SMILES): Cc1ccc(C2=NNC3(S2)C(=O)N(C)c2ccccc23)cc1
InChIKey: LJSSOYOUTKPEIR-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5 by FRET assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 309.39, ALogP 2.82, HBA 4, HBD 1, PSA 44.7, QED 0.88
Compound (SMILES): Cc1ccc(C2=NNC3(S2)C(=O)N(c2ccccc2C)c2ccc(C)cc23)cc1
InChIKey: VNZUMNJEKFPUCV-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5 by FRET assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 399.52, ALogP 5.14, HBA 4, HBD 1, PSA 44.7, QED 0.65
Compound (SMILES): Cc1ccc(C2=NNC3(S2)C(=O)N(Cc2ccccc2)c2ccc(C)cc23)cc1
InChIKey: VQNLWQPAZKLZQZ-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5 by FRET assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 399.52, ALogP 4.7, HBA 4, HBD 1, PSA 44.7, QED 0.69
Compound (SMILES): Cc1ncc(-c2ccc(C(F)(F)F)cc2)c(NC2CCCC2)n1
InChIKey: FYCNJRZAIAGPQL-UHFFFAOYSA-N
Target: GABA-B receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: O75899
Assay: Activity at GABAB 1b/2 receptor expressed in CHO-K1 cells assessed as effect on glutamate-induced [35S]GTP-gamma-S binding
Measurement: EC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 321.35, ALogP 4.83, HBA 3, HBD 1, PSA 37.81, QED 0.88
Compound (SMILES): COc1ccc(C2=NNC3(S2)C(=O)N(C)c2ccccc23)cc1
InChIKey: JMJRYYLNMVMZCW-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5 by FRET assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 325.39, ALogP 2.52, HBA 5, HBD 1, PSA 53.93, QED 0.92
Compound (SMILES): COc1ccc(C2=NNC3(S2)C(=O)N(Cc2ccccc2)c2ccccc23)cc1
InChIKey: ABCUGGKORKLYBH-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5 by FRET assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 401.49, ALogP 4.09, HBA 5, HBD 1, PSA 53.93, QED 0.72
Compound (SMILES): COc1ccc(C2=NNC3(S2)C(=O)N(Cc2ccccc2)c2ccc(C)cc23)cc1
InChIKey: OYDZMCCYUDYFHU-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5 by FRET assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 415.52, ALogP 4.4, HBA 5, HBD 1, PSA 53.93, QED 0.69
Compound (SMILES): COc1ccc(C2=NNC3(S2)C(=O)N(c2ccccc2C)c2ccc(C)cc23)cc1
InChIKey: DPMMJDFRISXTPA-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5 by FRET assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 415.52, ALogP 4.84, HBA 5, HBD 1, PSA 53.93, QED 0.67
Compound (SMILES): COc1ccc(C2=NNC3(S2)C(=O)N(c2ccc(Cl)cc2)c2ccc(C)cc23)cc1
InChIKey: IUKWVYJCLDMAOM-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5 by FRET assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 435.94, ALogP 5.19, HBA 5, HBD 1, PSA 53.93, QED 0.61
Compound (SMILES): CCCc1cc2c(cc1C)C1(NN=C(c3ccc(OC)cc3)S1)C(=O)N2Cc1ccccc1
InChIKey: ZAMIHOYHZXTQJV-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5 by FRET assay
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 457.6, ALogP 5.35, HBA 5, HBD 1, PSA 53.93, QED 0.54
Compound (SMILES): Cc1ncc(-c2ccc(OC(F)(F)F)cc2)c(NC2CCCC2)n1
InChIKey: OQDZWAYNASVLBM-UHFFFAOYSA-N
Target: GABA-B receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: O75899
Assay: Activity at GABAB 1b/2 receptor expressed in CHO-K1 cells assessed as effect on glutamate-induced [35S]GTP-gamma-S binding
Measurement: EC50 = 4570.88 nM (pChEMBL 5.340000152587891)
Descriptors: MW 337.35, ALogP 4.71, HBA 4, HBD 1, PSA 47.04, QED 0.88
Compound (SMILES): Cc1ncc(-c2ccc(C(F)(F)F)cc2)c(NC2CCCCC2)n1
InChIKey: BXBAGJARKQJJPT-UHFFFAOYSA-N
Target: GABA-B receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: O75899
Assay: Activity at GABAB 1b/2 receptor expressed in CHO-K1 cells assessed as effect on glutamate-induced [35S]GTP-gamma-S binding
Measurement: EC50 = 870.96 nM (pChEMBL 6.059999942779541)
Descriptors: MW 335.37, ALogP 5.22, HBA 3, HBD 1, PSA 37.81, QED 0.84
Compound (SMILES): Cc1ncc(-c2ccc(C(F)(F)F)cc2)c(NC2C3CC4CC(C3)CC2C4)n1
InChIKey: GTKZRIOQZSEFIU-UHFFFAOYSA-N
Target: GABA-B receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: O75899
Assay: Activity at GABAB 1b/2 receptor expressed in CHO-K1 cells assessed as effect on glutamate-induced [35S]GTP-gamma-S binding
Measurement: EC50 = 2754.23 nM (pChEMBL 5.559999942779541)
Descriptors: MW 387.45, ALogP 5.71, HBA 3, HBD 1, PSA 37.81, QED 0.73
Compound (SMILES): Cc1ncc(-c2ccc(C(F)(F)F)cc2)c(NC23CC4CC(CC(C4)C2)C3)n1
InChIKey: UPYWSHBFDZRRIP-UHFFFAOYSA-N
Target: GABA-B receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: O75899
Assay: Activity at GABAB 1b/2 receptor expressed in CHO-K1 cells assessed as effect on glutamate-induced [35S]GTP-gamma-S binding
Measurement: EC50 = 3467.37 nM (pChEMBL 5.460000038146973)
Descriptors: MW 387.45, ALogP 5.85, HBA 3, HBD 1, PSA 37.81, QED 0.72
Compound (SMILES): Cc1ncc(-c2ccc(C(F)(F)F)cc2)c(N[C@@H]2C[C@@H]3CC[C@H]2C3)n1
InChIKey: ADHZHPOKTRHZGT-HACGYAERSA-N
Target: GABA-B receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: O75899
Assay: Activity at GABAB 1b/2 receptor expressed in CHO-K1 cells assessed as effect on glutamate-induced [35S]GTP-gamma-S binding
Measurement: EC50 = 1659.59 nM (pChEMBL 5.78000020980835)
Descriptors: MW 347.38, ALogP 5.07, HBA 3, HBD 1, PSA 37.81, QED 0.84
Compound (SMILES): Cc1ncc(-c2ccc(C(F)(F)F)cc2)c(NC2CCCCCC2)n1
InChIKey: SJNRBFZSVFFMJR-UHFFFAOYSA-N
Target: GABA-B receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: O75899
Assay: Activity at GABAB 1b/2 receptor expressed in CHO-K1 cells assessed as effect on glutamate-induced [35S]GTP-gamma-S binding
Measurement: EC50 = 1659.59 nM (pChEMBL 5.78000020980835)
Descriptors: MW 349.4, ALogP 5.61, HBA 3, HBD 1, PSA 37.81, QED 0.73
Compound (SMILES): N#Cc1ncc(-c2ccc(C(F)(F)F)cc2)c(N[C@@H]2C[C@@H]3CC[C@H]2C3)n1
InChIKey: VHEGQJYQLWYTFI-PVXIVEMSSA-N
Target: GABA-B receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: O75899
Assay: Activity at GABAB 1b/2 receptor expressed in CHO-K1 cells assessed as effect on glutamate-induced [35S]GTP-gamma-S binding
Measurement: EC50 = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 358.37, ALogP 4.63, HBA 4, HBD 1, PSA 61.6, QED 0.87
Compound (SMILES): COc1ncc(-c2ccc(C(F)(F)F)cc2)c(N[C@@H]2C[C@@H]3CC[C@H]2C3)n1
InChIKey: SLOMAKGWPDOURV-PVXIVEMSSA-N
Target: GABA-B receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: O75899
Assay: Activity at GABAB 1b/2 receptor expressed in CHO-K1 cells assessed as effect on glutamate-induced [35S]GTP-gamma-S binding
Measurement: EC50 = 2041.74 nM (pChEMBL 5.690000057220459)
Descriptors: MW 363.38, ALogP 4.77, HBA 4, HBD 1, PSA 47.04, QED 0.85
Compound (SMILES): CN(C)c1ncc(-c2ccc(C(F)(F)F)cc2)c(N[C@@H]2C[C@@H]3CC[C@H]2C3)n1
InChIKey: ZBNLMFAQTBUYQQ-HACGYAERSA-N
Target: GABA-B receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: O75899
Assay: Activity at GABAB 1b/2 receptor expressed in CHO-K1 cells assessed as effect on glutamate-induced [35S]GTP-gamma-S binding
Measurement: EC50 = 1659.59 nM (pChEMBL 5.78000020980835)
Descriptors: MW 376.43, ALogP 4.83, HBA 4, HBD 1, PSA 41.05, QED 0.83
Compound (SMILES): COC(=O)C(C1CCN(C(=O)/C=C/c2cc(F)c(F)c(F)c2)CC1)N1CCC(c2c[nH]c3ccccc23)CC1
InChIKey: WPVHSRPUAPKWSP-VOTSOKGWSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of human CCR2
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 539.6, ALogP 5.26, HBA 4, HBD 1, PSA 65.64, QED 0.26
Compound (SMILES): NC(=O)C(C1CCN(C(=O)/C=C/c2cc(F)c(F)c(F)c2)CC1)N1CCC(c2c[nH]c3ccccc23)CC1
InChIKey: YPZQCANHJZFSDX-AATRIKPKSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of human CCR2
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 524.59, ALogP 4.57, HBA 3, HBD 2, PSA 82.43, QED 0.37
Compound (SMILES): O=C(/C=C/c1cc(F)c(F)c(F)c1)N1CCC(CN2CCC(c3c[nH]c4ccccc34)CC2)CC1
InChIKey: WMFYZSIEEVSTSW-AATRIKPKSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of human CCR2
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 481.56, ALogP 5.72, HBA 2, HBD 1, PSA 39.34, QED 0.37
Compound (SMILES): O=C(CCCc1ccc(-c2ccccc2F)cc1)Nc1ccc(O)cc1
InChIKey: ODYAQBDIXCVKAE-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 in human TERT immortalised HCA2 cells assessed as inhibition of anisomycin-induced HSP27 phosphorylation at 2.5 uM by ELISA
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 349.41, ALogP 5.16, HBA 2, HBD 2, PSA 49.33, QED 0.6
Compound (SMILES): N#Cc1c(N)nc2c(c1N)Cc1cc(O)c(O)cc1O2.O=C(O)C(F)(F)F
InChIKey: MTLGCTWRKJZKFC-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 in human TERT immortalised HCA2 cells assessed as inhibition of anisomycin-induced HSP27 phosphorylation by ELISA
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 270.25, ALogP 1.23, HBA 7, HBD 4, PSA 138.41, QED 0.45
Compound (SMILES): O=C(O)C(C1CCN(C(=O)/C=C/c2cc(F)c(F)c(F)c2)CC1)N1CCC(c2c[nH]c3ccccc23)CC1
InChIKey: CJWPNMMSQZADAG-AATRIKPKSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of human CCR2
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 525.57, ALogP 5.17, HBA 3, HBD 2, PSA 76.64, QED 0.34
Compound (SMILES): COc1ccc(/C=C/C(=O)N2CCC(C(C(=O)O)N3CCC(c4c[nH]c5ccccc45)CC3)CC2)cc1
InChIKey: IOTLLCWWZIJVHA-DHZHZOJOSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of human CCR2
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 501.63, ALogP 4.76, HBA 4, HBD 2, PSA 85.87, QED 0.46
Compound (SMILES): O=C(O)C(C1CCN(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)CC1)N1CCC(c2c[nH]c3ccccc23)CC1
InChIKey: YOLLKNVZWFKWGF-JXMROGBWSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of human CCR2
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 516.6, ALogP 4.66, HBA 5, HBD 2, PSA 119.78, QED 0.27
Compound (SMILES): Cc1ccc(/C=C/C(=O)N2CCC(C(C(=O)O)N3CCC(c4c[nH]c5ccccc45)CC3)CC2)cc1
InChIKey: AQZBOLMPADGBBR-ZHACJKMWSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of human CCR2
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 485.63, ALogP 5.06, HBA 3, HBD 2, PSA 76.64, QED 0.48
Compound (SMILES): O=C(O)C(C1CCN(C(=O)/C=C/c2ccccc2)CC1)N1CCC(c2c[nH]c3ccccc23)CC1
InChIKey: BIOQWEAWVQXRRD-ZHACJKMWSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of human CCR2
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 471.6, ALogP 4.75, HBA 3, HBD 2, PSA 76.64, QED 0.51
Compound (SMILES): O=C(O)C(C1CCN(C(=O)/C=C/c2cc(F)cc(F)c2)CC1)N1CCC(c2c[nH]c3ccccc23)CC1
InChIKey: OJGWMBTZZBOTNY-AATRIKPKSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of human CCR2
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 507.58, ALogP 5.03, HBA 3, HBD 2, PSA 76.64, QED 0.46
Compound (SMILES): O=C(O)C(C1CCN(C(=O)/C=C/c2ccc(C(F)(F)F)cc2)CC1)N1CCC(c2c[nH]c3ccccc23)CC1
InChIKey: UBUDAHXAMCPKQE-JXMROGBWSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of human CCR2
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 539.6, ALogP 5.77, HBA 3, HBD 2, PSA 76.64, QED 0.39
Compound (SMILES): O=C(O)C(C1CCN(C(=O)/C=C/c2ccc(Cl)c(Cl)c2)CC1)N1CCC(c2c[nH]c3ccccc23)CC1
InChIKey: SIEOPKZPZGLDPI-SOFGYWHQSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of human CCR2
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 540.49, ALogP 6.06, HBA 3, HBD 2, PSA 76.64, QED 0.37
Compound (SMILES): O=C(O)C(C1CCN(C(=O)/C=C/c2cc(F)c(F)c(F)c2)CC1)N1CCC(c2c[nH]c3ccc(O)cc23)CC1
InChIKey: INFSHTAUXWQMBM-DAFODLJHSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of human CCR2
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 541.57, ALogP 4.88, HBA 4, HBD 3, PSA 96.87, QED 0.31
Compound (SMILES): O=C(O)C(C1CCN(C(=O)/C=C/c2cc(F)c(F)c(F)c2)CC1)N1CCC(c2c[nH]c3cc(F)ccc23)CC1
InChIKey: BDKODMYPILGJHK-DAFODLJHSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of human CCR2
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 543.56, ALogP 5.31, HBA 3, HBD 2, PSA 76.64, QED 0.25
Compound (SMILES): O=C(O)C(C1CCN(C(=O)/C=C/c2cc(F)c(F)c(F)c2)CC1)N1CCC(c2c[nH]c3cc(Cl)ccc23)CC1
InChIKey: KNTZFIJBJWRPKR-DAFODLJHSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of human CCR2
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 560.02, ALogP 5.82, HBA 3, HBD 2, PSA 76.64, QED 0.29
Compound (SMILES): COc1ccc2[nH]cc(C3CCN(C(C(=O)O)C4CCN(C(=O)/C=C/c5cc(F)c(F)c(F)c5)CC4)CC3)c2c1
InChIKey: OBRQCIZUKFALQE-GORDUTHDSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of human CCR2
Measurement: IC50 = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 555.6, ALogP 5.18, HBA 4, HBD 2, PSA 85.87, QED 0.31
Compound (SMILES): O=C(O)C(C1CCN(C(=O)/C=C/c2cc(F)c(F)c(F)c2)CC1)N1CCC(c2c[nH]c3ccc(F)cc23)CC1
InChIKey: IJGZRMOSMMWWCI-DAFODLJHSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of human CCR2
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 543.56, ALogP 5.31, HBA 3, HBD 2, PSA 76.64, QED 0.25
Compound (SMILES): CS(=O)(=O)Nc1ccc2[nH]cc(C3CCN(C(C(=O)O)C4CCN(C(=O)/C=C/c5cc(F)c(F)c(F)c5)CC4)CC3)c2c1
InChIKey: BFAHUUAGJNOTJI-GORDUTHDSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of human CCR2
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 618.68, ALogP 4.54, HBA 5, HBD 3, PSA 122.81, QED 0.25
Compound (SMILES): Nc1ccc2[nH]cc(C3CCN(C(C(=O)O)C4CCN(C(=O)/C=C/c5cc(F)c(F)c(F)c5)CC4)CC3)c2c1
InChIKey: VDOBJWBJSQLDHG-DAFODLJHSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of human CCR2
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 540.59, ALogP 4.75, HBA 4, HBD 3, PSA 102.66, QED 0.24
Compound (SMILES): COc1cccc2c(C3CCN(C(C(=O)O)C4CCN(C(=O)/C=C/c5cc(F)c(F)c(F)c5)CC4)CC3)c[nH]c12
InChIKey: SRKIQKMKVFXDIL-AATRIKPKSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of human CCR2
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 555.6, ALogP 5.18, HBA 4, HBD 2, PSA 85.87, QED 0.31
Compound (SMILES): Cc1[nH]c2ccccc2c1C1CCN(C(C(=O)O)C2CCN(C(=O)/C=C/c3cc(F)c(F)c(F)c3)CC2)CC1
InChIKey: HSFURFQZOCHEJT-VOTSOKGWSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of human CCR2
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 539.6, ALogP 5.48, HBA 3, HBD 2, PSA 76.64, QED 0.32
Compound (SMILES): CC(=O)n1cc(C2CCN(C(C(=O)O)C3CCN(C(=O)/C=C/c4cc(F)cc(F)c4)CC3)CC2)c2ccccc21
InChIKey: MEHLNLZMOWVRDG-VOTSOKGWSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of human CCR2
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 549.62, ALogP 5.16, HBA 5, HBD 1, PSA 82.85, QED 0.43
Compound (SMILES): COC(=O)CC1c2ccccc2N=C(N(C)CCCCCN(C)C)N1c1ccc(-c2ccccc2)cc1
InChIKey: WSNHBKIWKNYYGN-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type calcium channel Cav3.1 alpha-1G subunit expressed in HEK293 cells assessed as calcium current by patch-clamp assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 498.67, ALogP 6.13, HBA 6, HBD 0, PSA 48.38, QED 0.25
Compound (SMILES): O=C(O)C(C1CCN(C(=O)Nc2cccc(Cl)c2Cl)CC1)N1CCC(c2c[nH]c3ccccc23)CC1
InChIKey: XIRVHVZSADXXGL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of human CCR2
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 529.47, ALogP 6.05, HBA 3, HBD 3, PSA 88.67, QED 0.38
Compound (SMILES): O=C(O)C(C1CCN(C(=O)Nc2ccccc2)CC1)N1CCC(c2c[nH]c3ccccc23)CC1
InChIKey: VWHKPQQFRANUSF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of human CCR2
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 460.58, ALogP 4.74, HBA 3, HBD 3, PSA 88.67, QED 0.51
Compound (SMILES): O=C(O)C(C1CCN(C(=O)Nc2cc(Cl)cc(Cl)c2)CC1)N1CCC(c2c[nH]c3ccccc23)CC1
InChIKey: NSUQZAXMHDRCCU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of human CCR2
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 529.47, ALogP 6.05, HBA 3, HBD 3, PSA 88.67, QED 0.38
Compound (SMILES): O=C(O)C(C1CCN(C(=O)Nc2ccc(C(F)(F)F)cc2)CC1)N1CCC(c2c[nH]c3ccccc23)CC1
InChIKey: IQZMUEDWIVGCAQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of human CCR2
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 528.58, ALogP 5.76, HBA 3, HBD 3, PSA 88.67, QED 0.39
Compound (SMILES): CN(C)CCCCCN(C)C1=Nc2ccccc2C(CC(=O)NCc2ccccc2)N1c1ccc(-c2ccccc2)cc1
InChIKey: QVXCZTNUVKNCGU-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of t-type Cav3.1 channel (unknown origin) expressed in HEK293 cells assessed as inhibition of 50 ms depolarizing voltage step-induced current by whole cell patch-clamp method
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 573.78, ALogP 7.27, HBA 5, HBD 1, PSA 51.18, QED 0.18
Compound (SMILES): O=C(O)C(C1CCN(C(=O)Nc2ccc(Cl)c(Cl)c2)CC1)N1CCC(c2c[nH]c3ccccc23)CC1
InChIKey: CKDOLVOXAOKLRB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of human CCR2
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 529.47, ALogP 6.05, HBA 3, HBD 3, PSA 88.67, QED 0.38
Compound (SMILES): O=C(O)C(C1CCN(C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1)N1CCC(c2c[nH]c3ccccc23)CC1
InChIKey: OQWJBAKMOUYPFJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of human CCR2
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 544.57, ALogP 5.64, HBA 4, HBD 3, PSA 97.9, QED 0.37
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)[C@@H](C)CC)C(N)=O
InChIKey: ONPGYKAMBYVRND-IOYLNEAKSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at PAR2 expressed in human HT29 cells assessed as intracellular calcium release
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 769.99, ALogP -2.22, HBA 10, HBD 12, PSA 325.84, QED 0.03
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)[C@@H](C)CC)C(N)=O
InChIKey: YBZFAQRNKNDPOG-FVBMDNAVSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at PAR2 expressed in human HT29 cells assessed as intracellular calcium release
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 804.01, ALogP -2.02, HBA 10, HBD 12, PSA 325.84, QED 0.03
Compound (SMILES): O=C(O)C(C1CCN(C(=O)CCc2ccc(Cl)c(Cl)c2)CC1)N1CCC(c2c[nH]c3ccccc23)CC1
InChIKey: TURGBWSSHSGELX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of human CCR2
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 542.51, ALogP 5.98, HBA 3, HBD 2, PSA 76.64, QED 0.39
Compound (SMILES): O=C(O)[C@H](C1CCN(C(=O)/C=C/c2cc(F)c(F)c(F)c2)CC1)N1CCC(c2c[nH]c3ccccc23)CC1
InChIKey: CJWPNMMSQZADAG-GFPUREGVSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of human CCR2
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 525.57, ALogP 5.17, HBA 3, HBD 2, PSA 76.64, QED 0.34
Compound (SMILES): O=C(O)[C@@H](C1CCN(C(=O)/C=C/c2cc(F)c(F)c(F)c2)CC1)N1CCC(c2c[nH]c3ccccc23)CC1
InChIKey: CJWPNMMSQZADAG-NWFTYUCRSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of human CCR2
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 525.57, ALogP 5.17, HBA 3, HBD 2, PSA 76.64, QED 0.34
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)[C@@H](C)CC)C(N)=O
InChIKey: NORSKROCBGKUIW-NZUJPQRWSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at PAR2 expressed in human HT29 cells assessed as intracellular calcium release
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 818.03, ALogP -1.63, HBA 10, HBD 12, PSA 325.84, QED 0.03
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccncc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)[C@@H](C)CC)C(N)=O
InChIKey: ITJNMJWZTWSUOQ-PTYPHENBSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at PAR2 expressed in human HT29 cells assessed as intracellular calcium release
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 804.99, ALogP -2.63, HBA 11, HBD 12, PSA 338.73, QED 0.03
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1cccnc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)[C@@H](C)CC)C(N)=O
InChIKey: MHEAIOHFFFMURK-PTYPHENBSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at PAR2 expressed in human HT29 cells assessed as intracellular calcium release
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 804.99, ALogP -2.63, HBA 11, HBD 12, PSA 338.73, QED 0.03
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)[C@@H](C)CC)C(N)=O
InChIKey: SKWKSXVDWKVYOY-LCEIJQIJSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at PAR2 expressed in human HT29 cells assessed as intracellular calcium release
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 820.01, ALogP -2.32, HBA 11, HBD 13, PSA 346.07, QED 0.03
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)[C@@H](C)CC)C(N)=O
InChIKey: DRYKPIUXTBKQEF-LCEIJQIJSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at PAR2 expressed in human HT29 cells assessed as intracellular calcium release
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 849, ALogP -2.12, HBA 12, HBD 12, PSA 368.98, QED 0.01
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(C#N)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)[C@@H](C)CC)C(N)=O
InChIKey: WAFCLEPGNVLBBP-GFWSYSKKSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at PAR2 expressed in human HT29 cells assessed as intracellular calcium release
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 829.02, ALogP -2.15, HBA 11, HBD 12, PSA 349.63, QED 0.03
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)[C@@H](C)CC)C(N)=O
InChIKey: DBJDNAVKNXRTBJ-LCEIJQIJSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at PAR2 expressed in human HT29 cells assessed as intracellular calcium release
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 838.45, ALogP -1.37, HBA 10, HBD 12, PSA 325.84, QED 0.03
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(C(C)(C)C)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)[C@@H](C)CC)C(N)=O
InChIKey: JHXIXDXUDGOIGR-WTDHRRPASA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at PAR2 expressed in human HT29 cells assessed as intracellular calcium release
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 860.11, ALogP -0.73, HBA 10, HBD 12, PSA 325.84, QED 0.03
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(I)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)[C@@H](C)CC)C(N)=O
InChIKey: IEAAVOQUQXAYQJ-LCEIJQIJSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at PAR2 expressed in human HT29 cells assessed as intracellular calcium release
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 929.9, ALogP -1.42, HBA 10, HBD 12, PSA 325.84, QED 0.02
Compound (SMILES): CCC[C@H](C(N)=O)[C@@H](CC(C)C)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O
InChIKey: RTMFXQXENIODOP-PIBDYAPNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Displacement of [3H]L685458 from gamma-secretase in human THP1 cells
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 462.59, ALogP 3.51, HBA 4, HBD 2, PSA 104.86, QED 0.6
Compound (SMILES): CCNC(=O)C(CC)(CC)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O
InChIKey: ISYBSPODGQIOTR-OAQYLSRUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Displacement of [3H]succinamide from gamma secretase in THP1 cell membranes
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 434.54, ALogP 2.89, HBA 4, HBD 2, PSA 90.87, QED 0.66
Compound (SMILES): CCCNC(=O)C(CC)(CC)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O
InChIKey: GUJPHYMIQHZGDO-JOCHJYFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Displacement of [3H]succinamide from gamma secretase in THP1 cell membranes
Measurement: Ki = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 448.57, ALogP 3.28, HBA 4, HBD 2, PSA 90.87, QED 0.61
Compound (SMILES): CCCNC(=O)C1(C(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)CCC1
InChIKey: WJWXNUKTBZWHEM-OAQYLSRUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in APP-transfected CHO cells
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 432.52, ALogP 2.64, HBA 4, HBD 2, PSA 90.87, QED 0.69
Compound (SMILES): CCCCNC(=O)C1(C(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)CCC1
InChIKey: NUDLRTRFTPFSAY-JOCHJYFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in APP-transfected CHO cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 446.55, ALogP 3.03, HBA 4, HBD 2, PSA 90.87, QED 0.51