lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(OC(=O)N1CCC(CNc2ncccn2)CC1)c1ccccc1
InChIKey: IAMYDXLMYQNHNO-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H](E)-N1-(2-methoxybenzyl)cinnamamidine from human NR2B expressed in Ltk- cells
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 340.43, ALogP 3.5, HBA 5, HBD 1, PSA 67.35, QED 0.9
Compound (SMILES): COc1cc(-c2cccn(Cc3ccc(CCC(=O)O)cc3)c2=O)ccc1NC(=O)Nc1ccc(C)cc1C
InChIKey: HBEPZEPTRFMZPI-UHFFFAOYSA-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 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 525.61, ALogP 5.85, HBA 5, HBD 3, PSA 109.66, QED 0.25
Compound (SMILES): N#Cc1cccc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccccc3)CCN2)c1
InChIKey: FFTNCZSASXDDKK-FPOVZHCZSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity to CCR3
Measurement: IC50 = 644 nM (pChEMBL 6.190000057220459)
Descriptors: MW 376.5, ALogP 4.07, HBA 3, HBD 3, PSA 76.95, QED 0.64
Compound (SMILES): O=c1oc2cc(/C=C/c3ccc(O)c(O)c3)oc(=O)c2c2cc(O)c(O)cc12
InChIKey: KKEIHFGUYDHUBS-HNQUOIGGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of recombinant Influenza A virus H5N1 neuraminidase
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 380.31, ALogP 2.89, HBA 8, HBD 4, PSA 141.34, QED 0.31
Compound (SMILES): CCn1c(=O)[nH]c2cccc(OC[C@@H](O)CNC(C)(C)Cc3ccc(Oc4ccc(C(N)=O)cn4)cc3)c21
InChIKey: XUDGCOWUVGYAJW-FQEVSTJZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3 adrenergic receptor expressed in CHO cells assessed as cAMP levels
Measurement: EC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 519.6, ALogP 2.99, HBA 8, HBD 4, PSA 144.49, QED 0.23
Compound (SMILES): COc1cc(-c2cccn(Cc3ccc(CCC(=O)O)cc3)c2=O)ccc1NC(=O)Nc1cc(C)ccc1C
InChIKey: FJQOIVAGPXCDDW-UHFFFAOYSA-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 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 525.61, ALogP 5.85, HBA 5, HBD 3, PSA 109.66, QED 0.25
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(-c2cccn(Cc3ccc([C@@H](C)CC(=O)O)cc3)c2=O)c(C)c1
InChIKey: BTYSVIBSJVRJTA-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 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 509.61, ALogP 6.4, HBA 4, HBD 3, PSA 100.43, QED 0.26
Compound (SMILES): CC(C)(Cc1ccc(Oc2ccc(C(N)=O)cn2)cc1)NC[C@H](O)COc1cccc2[nH]c(=O)n(CCC3CC3)c12
InChIKey: FYTAWHRFZVJYPT-QHCPKHFHSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3 adrenergic receptor expressed in CHO cells assessed as cAMP levels
Measurement: EC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 559.67, ALogP 3.77, HBA 8, HBD 4, PSA 144.49, QED 0.18
Compound (SMILES): O=C(O)c1cnn(-c2ccc(COCc3ccccc3)cn2)c1
InChIKey: QMWGOLXBUKEODQ-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human EGLN1
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 309.33, ALogP 2.68, HBA 5, HBD 1, PSA 77.24, QED 0.76
Compound (SMILES): O=C(O)c1cnn(-c2ccc(COCc3ccc(Cl)cc3)cn2)c1
InChIKey: QWUCIHWDGFYAQL-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human EGLN1
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 343.77, ALogP 3.34, HBA 5, HBD 1, PSA 77.24, QED 0.74
Compound (SMILES): O=C(O)c1cnn(-c2ccc(COCc3cccc(Cl)c3)cn2)c1
InChIKey: RVKZEHLPYWKPFW-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human EGLN1
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 343.77, ALogP 3.34, HBA 5, HBD 1, PSA 77.24, QED 0.74
Compound (SMILES): COc1cc(-c2cccn(Cc3ccc(CCC(=O)O)cc3)c2=O)ccc1NC(=O)Nc1c(C)cccc1C
InChIKey: IHZDVSSJVCEYBR-UHFFFAOYSA-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 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 525.61, ALogP 5.85, HBA 5, HBD 3, PSA 109.66, QED 0.25
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(-c2cccn(Cc3ccc([C@@H](C)CC(=O)O)cc3)c2=O)cc1Cl
InChIKey: PUJRKGKDIKCRSV-FQEVSTJZSA-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 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 530.02, ALogP 6.75, HBA 4, HBD 3, PSA 100.43, QED 0.23
Compound (SMILES): O=Cc1ccc(O)c(O)c1
InChIKey: IBGBGRVKPALMCQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 138.12, ALogP 0.91, HBA 3, HBD 2, PSA 57.53, QED 0.45
Compound (SMILES): CC(C)(Cc1ccc(Oc2ccc(C(N)=O)cn2)cc1)NC[C@H](O)COc1cccc2[nH]c(=O)n(CCC3CCC3)c12
InChIKey: HJPFFQXHOWOXMX-DEOSSOPVSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3 adrenergic receptor expressed in CHO cells assessed as cAMP levels
Measurement: EC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 573.69, ALogP 4.16, HBA 8, HBD 4, PSA 144.49, QED 0.18
Compound (SMILES): O=C(O)c1cnn(-c2ccc(COCc3ccccc3Cl)cn2)c1
InChIKey: NUKMFDSMFMURKG-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human EGLN1
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 343.77, ALogP 3.34, HBA 5, HBD 1, PSA 77.24, QED 0.74
Compound (SMILES): COc1ccc(COCc2ccc(-n3cc(C(=O)O)cn3)nc2)cc1
InChIKey: PUDPFAQGRSUVMS-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human EGLN1
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 339.35, ALogP 2.69, HBA 6, HBD 1, PSA 86.47, QED 0.71
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(-c2cccn(Cc3ccc([C@@H](C)CC(=O)O)cc3)c2=O)cc1
InChIKey: BQGQVBGSESRXLR-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 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 495.58, ALogP 6.09, HBA 4, HBD 3, PSA 100.43, QED 0.28
Compound (SMILES): N#Cc1cccc(NC(=O)NCC[C@H]2C[C@H](Cc3ccccc3)CCN2)c1
InChIKey: VHBTZHUAFYABOU-ICSRJNTNSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity to CCR3
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 362.48, ALogP 3.68, HBA 3, HBD 3, PSA 76.95, QED 0.73
Compound (SMILES): N#Cc1cccc(NC(=O)NCCCC[C@H]2C[C@H](Cc3ccccc3)CCN2)c1
InChIKey: UGXVZPDCLIQAPG-UNMCSNQZSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity to CCR3
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 390.53, ALogP 4.46, HBA 3, HBD 3, PSA 76.95, QED 0.58
Compound (SMILES): CCCn1c(=O)[nH]c2cccc(OC[C@@H](O)CNC(C)(C)Cc3ccc(Oc4ccc(C(N)=O)cn4)cc3)c21
InChIKey: BHDFOPDSNPFXBU-NRFANRHFSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3 adrenergic receptor expressed in CHO cells assessed as cAMP levels
Measurement: EC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 533.63, ALogP 3.38, HBA 8, HBD 4, PSA 144.49, QED 0.21
Compound (SMILES): COc1cccc(COCc2ccc(-n3cc(C(=O)O)cn3)nc2)c1
InChIKey: VPJJKAOGXCLQCS-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human EGLN1
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 339.35, ALogP 2.69, HBA 6, HBD 1, PSA 86.47, QED 0.71
Compound (SMILES): N#Cc1ccc(COCc2ccc(-n3cc(C(=O)O)cn3)nc2)cc1
InChIKey: BCFYMIRLWAJBCN-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human EGLN1
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 334.34, ALogP 2.55, HBA 6, HBD 1, PSA 101.03, QED 0.74
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(-c2cccn(Cc3ccc([C@H](C)CC(=O)O)cc3)c2=O)cc1
InChIKey: BQGQVBGSESRXLR-OAQYLSRUSA-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 = 1 nM (pChEMBL 9)
Descriptors: MW 495.58, ALogP 6.09, HBA 4, HBD 3, PSA 100.43, QED 0.28
Compound (SMILES): CC(=O)c1cccc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccccc3)CCN2)c1
InChIKey: CVHOPXZORYBSMH-UNMCSNQZSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity to CCR3
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 393.53, ALogP 4.4, HBA 3, HBD 3, PSA 70.23, QED 0.46
Compound (SMILES): CC(=O)c1cccc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccc(F)cc3)CCN2)c1
InChIKey: WYKUNXLKNJTHND-UGKGYDQZSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity to CCR3
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 411.52, ALogP 4.54, HBA 3, HBD 3, PSA 70.23, QED 0.44
Compound (SMILES): COc1ccc(-c2c(C(=O)NS(=O)(=O)c3ccccc3)n(Cc3cccc(C(F)(F)F)c3)c3ccccc23)cc1
InChIKey: BCPFCXDCWUXOGT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of Fluormone from PPAR gamma
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 564.59, ALogP 6.5, HBA 5, HBD 1, PSA 77.4, QED 0.24
Compound (SMILES): Cc1cccc(COCc2ccc(-n3cc(C(=O)O)cn3)nc2)c1
InChIKey: MZDWYYXRRNBPBM-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human EGLN1
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 323.35, ALogP 2.99, HBA 5, HBD 1, PSA 77.24, QED 0.75
Compound (SMILES): O=C(O)c1cnn(-c2ccc(COCc3cccc(C(F)(F)F)c3)cn2)c1
InChIKey: RVXJMTPOPBDAPQ-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human EGLN1
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 377.32, ALogP 3.7, HBA 5, HBD 1, PSA 77.24, QED 0.71
Compound (SMILES): COc1cc(-c2cccn(Cc3ccc([C@@H](C)CC(=O)O)cc3)c2=O)ccc1NC(=O)Nc1ccccc1C
InChIKey: POFWSMHHXSOAAJ-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 = 1 nM (pChEMBL 9)
Descriptors: MW 525.61, ALogP 6.1, HBA 5, HBD 3, PSA 109.66, QED 0.24
Compound (SMILES): CC(=O)c1cc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccc(F)cc3)CCN2)cc(C(C)=O)c1
InChIKey: RKHFLVYZXJYWKW-RDPSFJRHSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity to CCR3
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 453.56, ALogP 4.74, HBA 4, HBD 3, PSA 87.3, QED 0.38
Compound (SMILES): CC(=O)c1cccc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccc(F)cc3)CCN2C)c1
InChIKey: SLSRYMJCMOWUIE-RDPSFJRHSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity to CCR3
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 425.55, ALogP 4.88, HBA 3, HBD 2, PSA 61.44, QED 0.47
Compound (SMILES): Cn1c(=O)[nH]c2cccc(OC[C@@H](O)CNC(C)(C)Cc3ccc(Oc4ccc(C(N)=O)cn4)cc3)c21
InChIKey: BWFZVCAHTKYRFD-IBGZPJMESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3 adrenergic receptor expressed in CHO cells assessed as cAMP levels
Measurement: EC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 505.58, ALogP 2.5, HBA 8, HBD 4, PSA 144.49, QED 0.25
Compound (SMILES): CC(C)c1ccc(COCc2ccc(-n3cc(C(=O)O)cn3)nc2)cc1
InChIKey: YTNMSECAXMDBJG-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human EGLN1
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 351.41, ALogP 3.81, HBA 5, HBD 1, PSA 77.24, QED 0.7
Compound (SMILES): COc1cc(COCc2ccc(-n3cc(C(=O)O)cn3)nc2)cc(OC)c1
InChIKey: IMNOAFRPQMXXMZ-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human EGLN1
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 369.38, ALogP 2.7, HBA 7, HBD 1, PSA 95.7, QED 0.65
Compound (SMILES): COc1cc(-c2cccn(Cc3ccc([C@H](C)CC(=O)O)cc3)c2=O)ccc1NC(=O)Nc1ccccc1C
InChIKey: POFWSMHHXSOAAJ-OAQYLSRUSA-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 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 525.61, ALogP 6.1, HBA 5, HBD 3, PSA 109.66, QED 0.24
Compound (SMILES): CCCN1CC[C@@H](Cc2ccc(F)cc2)C[C@@H]1CCCNC(=O)Nc1cccc(C(C)=O)c1
InChIKey: SHAKAEUQTANHLB-NVQXNPDNSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity to CCR3
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 453.6, ALogP 5.66, HBA 3, HBD 2, PSA 61.44, QED 0.36
Compound (SMILES): CC(=O)c1cccc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccc(F)cc3)CCN2CC2CC2)c1
InChIKey: UCYBGEFJKJSJQI-HOFKKMOUSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity to CCR3
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 465.61, ALogP 5.66, HBA 3, HBD 2, PSA 61.44, QED 0.35
Compound (SMILES): CC1(C)C(=O)N(C2CCCCCC2)CC1COc1ccc(C#N)cn1
InChIKey: IIOIWTHGGFXVPM-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 341.45, ALogP 3.54, HBA 4, HBD 0, PSA 66.22, QED 0.79
Compound (SMILES): O=C(O)CNC(=O)c1cn2cc(-c3cccc(Cl)c3)ccc2n1
InChIKey: HJGNGTNMLDKKOW-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human EGLN1
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 329.74, ALogP 2.47, HBA 4, HBD 2, PSA 83.7, QED 0.77
Compound (SMILES): N#Cc1ccc(OCC2CC(=O)N(C3CCCCCC3)C2)nc1
InChIKey: GXTOUPRZPHKYIJ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 313.4, ALogP 2.9, HBA 4, HBD 0, PSA 66.22, QED 0.8
Compound (SMILES): N#Cc1ccccc1-c1ccc(COCc2ccc(-n3cc(C(=O)O)cn3)nc2)cc1
InChIKey: SQDFCTFOHPPJTJ-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human EGLN1
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 410.43, ALogP 4.22, HBA 6, HBD 1, PSA 101.03, QED 0.49
Compound (SMILES): O=C(O)c1cnn(-c2ccccn2)c1
InChIKey: KQBNORAXWCYKIR-UHFFFAOYSA-N
Target: DNA oxidative demethylase ALKBH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6NS38
Assay: Inhibition of ALKBH2 (56 to 261 residues)(unknown origin) extracted from Escherichia coli BL21 (DE3) using 5'-GAAGACCT(1meA)GGCGTCC-3'/5'- CTGGGACGCCTAGGTCTTCACTG-3' as substrate incubated for 30 mins by FP assay
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 189.17, ALogP 0.97, HBA 4, HBD 1, PSA 68.01, QED 0.76
Compound (SMILES): O=C(O)CNC(=O)c1nc(Cl)c2ccccc2c1O
InChIKey: OUQVKRKGTAUJQA-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human PHD2 catalytic domain (181 to 426) Mn2 expressed in Escherichia coli by NMR spectroscopic analysis
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 280.67, ALogP 1.41, HBA 4, HBD 3, PSA 99.52, QED 0.74
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(-c2cccn(Cc3ccc([C@H](C)CC(=O)O)cc3)c2=O)c(OC(F)(F)F)c1
InChIKey: NSGJGOWVFDUULW-HXUWFJFHSA-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 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 579.58, ALogP 6.99, HBA 5, HBD 3, PSA 109.66, QED 0.2
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(-c2cccn(Cc3ccc([C@@H](C)CC(=O)O)cc3)c2=O)c(OC(F)(F)F)c1
InChIKey: NSGJGOWVFDUULW-FQEVSTJZSA-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 579.58, ALogP 6.99, HBA 5, HBD 3, PSA 109.66, QED 0.2
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(-c2cccn(Cc3ccc([C@H](C)CC(=O)O)cc3)c2=O)c(Cl)c1
InChIKey: ZSKXPSIETQZQJF-HXUWFJFHSA-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 = 1 nM (pChEMBL 9)
Descriptors: MW 530.02, ALogP 6.75, HBA 4, HBD 3, PSA 100.43, QED 0.23
Compound (SMILES): C=CCN1CC[C@@H](Cc2ccc(F)cc2)C[C@@H]1CCCNC(=O)Nc1cccc(C(C)=O)c1
InChIKey: AZOHUEDNMOIDOC-NVQXNPDNSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity to CCR3
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 451.59, ALogP 5.44, HBA 3, HBD 2, PSA 61.44, QED 0.29
Compound (SMILES): CC(=O)c1cccc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccc(F)cc3)CCN2CCO)c1
InChIKey: AEEJHYWVYVJIRH-OFVILXPXSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity to CCR3
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 455.57, ALogP 4.25, HBA 4, HBD 3, PSA 81.67, QED 0.37
Compound (SMILES): C[C@H]1C(=O)N(C2CCCCCC2)C[C@@H]1COc1ccc(C#N)cn1
InChIKey: IBXCUSPLUKIYBX-GDBMZVCRSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 327.43, ALogP 3.15, HBA 4, HBD 0, PSA 66.22, QED 0.8
Compound (SMILES): O=C(O)CNC(=O)c1cn2cc(-c3cccc(F)c3)ccc2n1
InChIKey: AZCKKHXIWXWZGB-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human EGLN1
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 313.29, ALogP 1.95, HBA 4, HBD 2, PSA 83.7, QED 0.77
Compound (SMILES): COc1cc(-c2cccn(Cc3ccc(CCC(=O)O)cc3)c2=O)ccc1NC(=O)Nc1ccccc1
InChIKey: HIUGMXDAZTUBDD-UHFFFAOYSA-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 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 497.55, ALogP 5.23, HBA 5, HBD 3, PSA 109.66, QED 0.29
Compound (SMILES): CCOc1cc(NC(=O)Nc2ccccc2C)ccc1-c1cccn(Cc2ccc([C@H](C)CC(=O)O)cc2)c1=O
InChIKey: JEBRWBXEAHSNTF-JOCHJYFZSA-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 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 539.63, ALogP 6.49, HBA 5, HBD 3, PSA 109.66, QED 0.21
Compound (SMILES): CCCN1CC[C@@H](Cc2ccc(F)cc2)C[C@@H]1CCCNC(=O)Nc1cc(C(C)=O)cc(C(C)=O)c1
InChIKey: NNOWQHZNUGOGEV-FIPFOOKPSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity to CCR3
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 495.64, ALogP 5.87, HBA 4, HBD 2, PSA 78.51, QED 0.3
Compound (SMILES): C=CCN1CC[C@@H](Cc2ccc(F)cc2)C[C@@H]1CCCNC(=O)Nc1cc(C(C)=O)cc(C(C)=O)c1
InChIKey: UHVITKONHRHSFJ-FIPFOOKPSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity to CCR3
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 493.62, ALogP 5.64, HBA 4, HBD 2, PSA 78.51, QED 0.24
Compound (SMILES): CC1(C)C(=O)N([C@H]2C3CC4CC2C[C@](C(N)=O)(C4)C3)CC1COc1ccc(C#N)cn1
InChIKey: OHFPORFQCIWVDI-NFAVILPFSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 422.53, ALogP 2.5, HBA 5, HBD 1, PSA 109.31, QED 0.78
Compound (SMILES): Cc1cccc(-c2ccc3nc(C(=O)NCC(=O)O)cn3c2)c1
InChIKey: GAHQPSPDKKVJGX-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human EGLN1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 309.32, ALogP 2.12, HBA 4, HBD 2, PSA 83.7, QED 0.77
Compound (SMILES): COc1cc(C/C=C/c2ccccc2/C=C/C(=O)NS(=O)(=O)c2cccs2)ccc1OCc1ccccc1
InChIKey: JJCRBJIDRBAGOY-AEVILUGTSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human EP4R expressed in chem1 cells after 2hrs by beta counting
Measurement: Ki = 4304 nM (pChEMBL 5.369999885559082)
Descriptors: MW 545.68, ALogP 6.11, HBA 6, HBD 1, PSA 81.7, QED 0.23
Compound (SMILES): Cc1ccc(OCc2c(Cl)cccc2Cl)c(/C=C/Cc2ccccc2/C=C/C(=O)O)c1
InChIKey: LBTRYVIKJMHFJT-HCDPAPFBSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity to EP1 receptor
Measurement: Ki = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 453.37, ALogP 7.23, HBA 2, HBD 1, PSA 46.53, QED 0.37
Compound (SMILES): COc1ccc(Br)cc1S(=O)(=O)NC(=O)/C=C/c1ccccc1Cc1ccc2cc(OCc3ccccc3)ccc2c1
InChIKey: VDVWBLTUVKUGOI-NBVRZTHBSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity to EP1 receptor
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 642.57, ALogP 7.3, HBA 5, HBD 1, PSA 81.7, QED 0.16
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(F)cc1)c1cc2ccccc2n1Cc1cccc(C(F)(F)F)c1
InChIKey: KBPGJFYSJKCCLX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of Fluormone from PPAR gamma
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 476.45, ALogP 4.97, HBA 4, HBD 1, PSA 68.17, QED 0.41
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(Cl)cc1)c1cc2ccccc2n1Cc1cccc(C(F)(F)F)c1
InChIKey: ZIWNJNJFRHLMPU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of Fluormone from PPAR gamma
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 492.91, ALogP 5.48, HBA 4, HBD 1, PSA 68.17, QED 0.4
Compound (SMILES): Cc1ccc(OCc2ccccc2)c(CCCc2ccccc2CCC(=O)O)c1
InChIKey: FAXIRNNCCHWLOH-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity to EP1 receptor
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 388.51, ALogP 5.77, HBA 2, HBD 1, PSA 46.53, QED 0.48
Compound (SMILES): Cc1ccc(OCc2ccccc2)c(CCCc2ccccc2CCC(=O)NS(=O)(=O)c2cccs2)c1
InChIKey: HGXLFRQXTJDGCO-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity to EP1 receptor
Measurement: Ki = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 533.72, ALogP 6.25, HBA 5, HBD 1, PSA 72.47, QED 0.23
Compound (SMILES): O=C(NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1cc2ccccc2n1Cc1cccc(C(F)(F)F)c1
InChIKey: BNRJBWWXERRJDS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of Fluormone from PPAR gamma
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 526.46, ALogP 5.85, HBA 4, HBD 1, PSA 68.17, QED 0.33
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)c2cc3ccccc3n2Cc2cccc(C(F)(F)F)c2)cc1
InChIKey: IGVSFCMOWZVJDZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of Fluormone from PPAR gamma
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 472.49, ALogP 5.14, HBA 4, HBD 1, PSA 68.17, QED 0.44
Compound (SMILES): O=C(/C=C/c1ccccc1Cc1ccc2ccccc2c1)NS(=O)(=O)c1cccs1
InChIKey: MOOPBYUCHZCDPA-BUHFOSPRSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Inhibition of EP3 receptor in presence of 0.005 % HAS
Measurement: Ki = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 433.55, ALogP 5.01, HBA 4, HBD 1, PSA 63.24, QED 0.43
Compound (SMILES): Cc1ccccc1S(=O)(=O)NC(=O)c1cc2ccccc2n1Cc1cccc(C(F)(F)F)c1
InChIKey: OHMJZCGIBUMEFW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of Fluormone from PPAR gamma
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 472.49, ALogP 5.14, HBA 4, HBD 1, PSA 68.17, QED 0.44
Compound (SMILES): O=C(NS(=O)(=O)c1ccc2ccccc2c1)c1cc2ccccc2n1Cc1cccc(C(F)(F)F)c1
InChIKey: RSDUQVSYQVYCFK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of Fluormone from PPAR gamma
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 508.52, ALogP 5.98, HBA 4, HBD 1, PSA 68.17, QED 0.32
Compound (SMILES): COc1ccc(Br)cc1S(=O)(=O)NC(=O)/C=C/c1ccccc1Cc1ccc2ccccc2c1
InChIKey: ODTKFNUPVBULRJ-NTCAYCPXSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at EP3 receptor (unknown origin)
Measurement: IC50 = 33.02 nM (pChEMBL 7.480000019073486)
Descriptors: MW 536.45, ALogP 5.72, HBA 4, HBD 1, PSA 72.47, QED 0.31
Compound (SMILES): O=C(O)/C=C/c1ccccc1Cc1ccc2cc(OCc3ccccc3)ccc2c1
InChIKey: PVEDRJQMQCUOOM-FYWRMAATSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity to EP1 receptor
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 394.47, ALogP 6.11, HBA 2, HBD 1, PSA 46.53, QED 0.38
Compound (SMILES): O=C(NS(=O)(=O)c1ccccc1C(F)(F)F)c1cc2ccccc2n1Cc1cccc(C(F)(F)F)c1
InChIKey: RYZBTWSMNGDKFD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of Fluormone from PPAR gamma
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 526.46, ALogP 5.85, HBA 4, HBD 1, PSA 68.17, QED 0.33
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(Cl)s1)c1cc2ccccc2n1Cc1cccc(C(F)(F)F)c1
InChIKey: ZRPUUOXOGLOCQT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of Fluormone from PPAR gamma
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 498.94, ALogP 5.54, HBA 5, HBD 1, PSA 68.17, QED 0.39
Compound (SMILES): COc1cc(O)ccc1/C=C/c1cc(O)cc(O)c1
InChIKey: CFQSTARVCGBYNJ-NSCUHMNNSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 258.27, ALogP 2.98, HBA 4, HBD 3, PSA 69.92, QED 0.74
Compound (SMILES): COc1cc(O)cc(/C=C/c2ccc(O)cc2OC)c1
InChIKey: NRXHUKMLFYBFFQ-ONEGZZNKSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 272.3, ALogP 3.29, HBA 4, HBD 2, PSA 58.92, QED 0.84
Compound (SMILES): COc1cc(O)cc(/C=C/c2ccc(OC)cc2O)c1
InChIKey: GUGBSNQBMLYDMO-ONEGZZNKSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 272.3, ALogP 3.29, HBA 4, HBD 2, PSA 58.92, QED 0.84
Compound (SMILES): O=C(/C=C/c1ccccc1Cc1ccc2cc(OCc3ccccc3)ccc2c1)NS(=O)(=O)c1cccs1
InChIKey: ORLFWIZCXVABPG-BMRADRMJSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity to EP1 receptor
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 539.68, ALogP 6.59, HBA 5, HBD 1, PSA 72.47, QED 0.21
Compound (SMILES): O=C(/C=C(\O)c1nc[nH]n1)c1ccc(Cc2ccc(F)cc2)o1
InChIKey: HFHDGHOGHWXXDT-ZSOIEALJSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 313.29, ALogP 2.91, HBA 5, HBD 2, PSA 92.01, QED 0.43
Compound (SMILES): CS(=O)(=O)NC(=O)c1cc2ccccc2n1Cc1cccc(C(F)(F)F)c1
InChIKey: VWSXCEGXUJTKKE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of Fluormone from PPAR gamma
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 396.39, ALogP 3.4, HBA 4, HBD 1, PSA 68.17, QED 0.74
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(C(F)(F)F)cc1)c1cc2ccccc2n1Cc1ccc(C(F)(F)F)cc1
InChIKey: BTOCKCVPXWXBMA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of Fluormone from PPAR gamma
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 526.46, ALogP 5.85, HBA 4, HBD 1, PSA 68.17, QED 0.33
Compound (SMILES): COc1cc(/C=C\c2ccc(OC)cc2OC)cc(OC)c1
InChIKey: JDBCWSHYEQUBLW-WAYWQWQTSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 300.35, ALogP 3.89, HBA 4, HBD 0, PSA 36.92, QED 0.76
Compound (SMILES): Oc1cc(O)cc(CCc2ccc(O)cc2O)c1
InChIKey: IEOZKGCYMAJAHS-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Mus musculus
UniProt: P11344
Assay: Inhibition of tyrosinase in mouse B16 cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 246.26, ALogP 2.29, HBA 4, HBD 4, PSA 80.92, QED 0.67
Compound (SMILES): Nc1nnc2cc(-c3ccc4ccccc4c3)ccc2n1
InChIKey: XEBDWUZHTXSJGH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src kinase
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 272.31, ALogP 3.43, HBA 4, HBD 1, PSA 64.69, QED 0.58
Compound (SMILES): Cc1cccc(C)c1-c1ccc2nc(N)nnc2c1
InChIKey: CFKCMVCEHGIRLA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src kinase
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 250.31, ALogP 2.89, HBA 4, HBD 1, PSA 64.69, QED 0.72
Compound (SMILES): Clc1ccc(C2C3CCC2NC3)cn1
InChIKey: JEYWCUOEFNZIIU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]epibatidine from human recombinant alpha4beta2 nAChR in HEK293 cells by SPA assay
Measurement: Ki = 0.0785 nM (pChEMBL 10.109999656677246)
Descriptors: MW 208.69, ALogP 2.2, HBA 2, HBD 1, PSA 24.92, QED 0.72
Compound (SMILES): COc1cccc(Cn2c(C(=O)NS(=O)(=O)c3cccc(C(F)(F)F)c3)cc3ccccc32)c1
InChIKey: RTGMIEDNCDDPEX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of Fluormone from PPAR gamma
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 488.49, ALogP 4.84, HBA 5, HBD 1, PSA 77.4, QED 0.42
Compound (SMILES): O=C(NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1cc2ccccc2n1Cc1cccc(OC(F)(F)F)c1
InChIKey: MVMATXNFISADDB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of Fluormone from PPAR gamma
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 542.46, ALogP 5.73, HBA 5, HBD 1, PSA 77.4, QED 0.32
Compound (SMILES): COc1cc(CCc2ccc(OC)cc2OC)cc(OC)c1
InChIKey: DCXIHQRTYWSKKA-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 302.37, ALogP 3.51, HBA 4, HBD 0, PSA 36.92, QED 0.78
Compound (SMILES): Cc1cccc(C)c1-c1cc(C)c2nc(Nc3ccccc3)nnc2c1
InChIKey: PLXYCTXKBDOHAI-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src using PTK2 substrate incubated for 90 mins by luciferase-based assay
Measurement: IC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 340.43, ALogP 5.36, HBA 4, HBD 1, PSA 50.7, QED 0.55
Compound (SMILES): Cc1cccc(C)c1-c1cc2nnc(Nc3ccccc3)nc2c(C)c1C
InChIKey: SUWQAWLRFPYRIH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src kinase
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 354.46, ALogP 5.67, HBA 4, HBD 1, PSA 50.7, QED 0.51
Compound (SMILES): O=C(NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1cc2ccccc2n1C(=O)c1cccc(C(F)(F)F)c1
InChIKey: FKYDJAOVILKJTE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of Fluormone from PPAR gamma
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 540.44, ALogP 5.49, HBA 5, HBD 1, PSA 85.24, QED 0.35
Compound (SMILES): CN1CCC[C@H]1[C@H]1CNC(=O)O1
InChIKey: CRTBVFNYYUEWDJ-NKWVEPMBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha-4-beta-2 nAChR in rat brain cortex membrane
Measurement: Ki = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 170.21, ALogP 0.19, HBA 3, HBD 1, PSA 41.57, QED 0.61
Compound (SMILES): Cc1cc(-c2c(Cl)cccc2Cl)cc2nnc(N)nc12
InChIKey: VIPXIJIKXLCFJS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src kinase
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 305.17, ALogP 3.89, HBA 4, HBD 1, PSA 64.69, QED 0.74
Compound (SMILES): Nc1nnc2cc(-c3ccccc3)ccc2n1
InChIKey: PCKQPBQSUNWING-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 222.25, ALogP 2.27, HBA 4, HBD 1, PSA 64.69, QED 0.69
Compound (SMILES): CCn1c(C(=O)NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc2ccccc21
InChIKey: DNCDFCDIVSCBJE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of Fluormone from PPAR gamma
Measurement: IC50 = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 396.39, ALogP 3.8, HBA 4, HBD 1, PSA 68.17, QED 0.73
Compound (SMILES): O=C(NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1cc2ccccc2n1Cc1ccc(C(F)(F)F)cc1
InChIKey: UOCZVDFFAHAXML-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of Fluormone from PPAR gamma
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 526.46, ALogP 5.85, HBA 4, HBD 1, PSA 68.17, QED 0.33
Compound (SMILES): Cc1ccc(OCc2ccccc2)c(/C=C/Cc2ccccc2/C=C/C(=O)O)c1
InChIKey: PYQSTIYOJQKQEZ-YUFDWGCQSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity to EP1 receptor
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 384.48, ALogP 5.93, HBA 2, HBD 1, PSA 46.53, QED 0.49
Compound (SMILES): Cc1cc(-c2ccccc2Cl)cc2nnc(N)nc12
InChIKey: GDPDTPOGGCFUBE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 270.72, ALogP 3.24, HBA 4, HBD 1, PSA 64.69, QED 0.74
Compound (SMILES): Cc1cccc(C)c1-c1cc(C)c2nc(N)nnc2c1
InChIKey: INDZZBNLRBLVPY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src kinase
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 264.33, ALogP 3.2, HBA 4, HBD 1, PSA 64.69, QED 0.73
Compound (SMILES): Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(N)nc12
InChIKey: WGOCYFJXNFKHER-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src kinase
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 286.72, ALogP 2.94, HBA 5, HBD 2, PSA 84.92, QED 0.72
Compound (SMILES): CN1CCC[C@@H]1[C@@H]1CNC(=O)O1
InChIKey: CRTBVFNYYUEWDJ-RQJHMYQMSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha-4-beta-2 nAChR in rat brain cortex membrane
Measurement: Ki = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 170.21, ALogP 0.19, HBA 3, HBD 1, PSA 41.57, QED 0.61
Compound (SMILES): Cc1ccc(OCc2ccccc2)c(C/C=C/c2ccccc2/C=C/C(=O)O)c1
InChIKey: LREWFVYIDKQTCI-FLPZBXERSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity to EP1 receptor
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 384.48, ALogP 5.93, HBA 2, HBD 1, PSA 46.53, QED 0.49
Compound (SMILES): Cc1ccc(OCc2ccccc2)c(/C=C/Cc2ccccc2/C=C/C(=O)NS(=O)(=O)c2cccs2)c1
InChIKey: VKSVQVYACBUCLQ-AEVILUGTSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity to EP1 receptor
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 529.68, ALogP 6.41, HBA 5, HBD 1, PSA 72.47, QED 0.24
Compound (SMILES): Cc1cc(C)c(-c2cc(C)c3nc(Nc4ccccc4)nnc3c2)c(C)c1
InChIKey: ZHVJPJYSKUEODB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Luciferase-Based Assay: Recombinant human c-Src or Yes (28 ng/well, Panvera/Invitrogen, Madison Wis.), ATP (3 μM), a tyrosine kinase substrate (PTK2, 250 μM, Promega Corp., Madison Wis.), and test agents (at concentrations ranging from about 1 nM/l to about 100 μM/l), in the presence of Src kinase reaction buffer (Upstate USA, Lake Placid N.Y.). After reacting for about 90 minutes at room temperature, residual ATP was determined using a luciferase-based assay (KinaseGlo, Promega Corp.) as a measure of kinase activity.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 354.46, ALogP 5.67, HBA 4, HBD 1, PSA 50.7, QED 0.51
Compound (SMILES): Cc1cccc(C)c1-c1cc(C)c2nc(Nc3cccc4cccnc34)nnc2c1
InChIKey: LFMFJLGPMLEFQW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 391.48, ALogP 5.91, HBA 5, HBD 1, PSA 63.59, QED 0.41
Compound (SMILES): O=C(NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1cc2ccccc2n1Cc1cccc(OCc2ccccc2)c1
InChIKey: NZNRDAXVBYSQEB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of Fluormone from PPAR gamma
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 564.59, ALogP 6.41, HBA 5, HBD 1, PSA 77.4, QED 0.24
Compound (SMILES): O=C(NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1cc2ccccc2n1Cc1ccccc1
InChIKey: LJGDCLTTWGLBPY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of Fluormone from PPAR gamma
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 458.46, ALogP 4.83, HBA 4, HBD 1, PSA 68.17, QED 0.47
Compound (SMILES): O=C(NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1cc2cc(OCc3ccccc3)ccc2n1Cc1cccc(C(F)(F)F)c1
InChIKey: FMVFQJHUJRZMPP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of Fluormone from PPAR gamma
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 632.58, ALogP 7.42, HBA 5, HBD 1, PSA 77.4, QED 0.18
Compound (SMILES): Cc1ccc(OCc2ccccc2)c(C/C=C/c2ccccc2/C=C/C(=O)NS(=O)(=O)c2cccs2)c1
InChIKey: VQDKNZHEUFCAEA-ZXCYXOSYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity to EP1 receptor
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 529.68, ALogP 6.41, HBA 5, HBD 1, PSA 72.47, QED 0.24
Compound (SMILES): O=C(O)/C=C/c1ccccc1C/C=C/c1ccccc1
InChIKey: LDBYEQVSQBZSEH-BDXQXIFWSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity to EP1 receptor
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 264.32, ALogP 4.04, HBA 1, HBD 1, PSA 37.3, QED 0.83
Compound (SMILES): Nc1nnc2cc(-c3cccc(O)c3)ccc2n1
InChIKey: WCBDDBSMIBIXTG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src kinase
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 238.25, ALogP 1.98, HBA 5, HBD 2, PSA 84.92, QED 0.68
Compound (SMILES): Nc1nnc2cc(-c3ccc4c(c3)OCO4)ccc2n1
InChIKey: NPUWWWDMPOMDAF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src kinase
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 266.26, ALogP 2, HBA 6, HBD 1, PSA 83.15, QED 0.72
Compound (SMILES): O=C(NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1cc2ccccc2n1Cc1cc(Cl)ccc1Cl
InChIKey: VFLGTYZQDWVTJQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of Fluormone from PPAR gamma
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 527.35, ALogP 6.13, HBA 4, HBD 1, PSA 68.17, QED 0.34
Compound (SMILES): CC(C)(C)c1ccc(Cn2c(C(=O)NS(=O)(=O)c3cccc(C(F)(F)F)c3)cc3ccccc32)cc1
InChIKey: CPQQJSIYPCGQQU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of Fluormone from PPAR gamma
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 514.57, ALogP 6.12, HBA 4, HBD 1, PSA 68.17, QED 0.35
Compound (SMILES): O=C(/C=C/c1ccccc1C/C=C/c1ccccc1)NS(=O)(=O)c1cccs1
InChIKey: HOAMCXAQSGXFFN-XEIPJVJCSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity to EP1 receptor
Measurement: Ki = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 409.53, ALogP 4.52, HBA 4, HBD 1, PSA 63.24, QED 0.58
Compound (SMILES): Cc1cccc(C)c1-c1ccc2nc(Nc3ccccc3)nnc2c1
InChIKey: OYVBTDSVIPSNGN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src kinase
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 326.4, ALogP 5.05, HBA 4, HBD 1, PSA 50.7, QED 0.57
Compound (SMILES): O=C(NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1cc2cc(Cl)ccc2n1Cc1cccc(C(F)(F)F)c1
InChIKey: DNNMEFZUNUOJKX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of Fluormone from PPAR gamma
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 560.9, ALogP 6.5, HBA 4, HBD 1, PSA 68.17, QED 0.28
Compound (SMILES): O=C(/C=C/c1ccccc1/C=C/Cc1ccccc1)NS(=O)(=O)c1cccs1
InChIKey: PEXWYCRWRXGYBH-XIFKOZHTSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity to EP1 receptor
Measurement: Ki = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 409.53, ALogP 4.52, HBA 4, HBD 1, PSA 63.24, QED 0.58
Compound (SMILES): COc1ccc(/C=C/Cc2ccccc2/C=C/C(=O)O)cc1
InChIKey: UIMOCAMZLBHNCQ-CTLAPNPFSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity to EP1 receptor
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 294.35, ALogP 4.05, HBA 2, HBD 1, PSA 46.53, QED 0.82
Compound (SMILES): CCCCc1ccc(Nc2nnc3cc(-c4c(C)cccc4C)cc(C)c3n2)cc1
InChIKey: KJIBUWZGIDVJIY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Luciferase-Based Assay: Recombinant human c-Src or Yes (28 ng/well, Panvera/Invitrogen, Madison Wis.), ATP (3 μM), a tyrosine kinase substrate (PTK2, 250 μM, Promega Corp., Madison Wis.), and test agents (at concentrations ranging from about 1 nM/l to about 100 μM/l), in the presence of Src kinase reaction buffer (Upstate USA, Lake Placid N.Y.). After reacting for about 90 minutes at room temperature, residual ATP was determined using a luciferase-based assay (KinaseGlo, Promega Corp.) as a measure of kinase activity.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 396.54, ALogP 6.7, HBA 4, HBD 1, PSA 50.7, QED 0.39
Compound (SMILES): Cc1cccc(C)c1-c1cc(C)c2nc(Nc3cccc(Cl)c3)nnc2c1
InChIKey: MJHIDASBEUSGFA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src kinase
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 374.88, ALogP 6.01, HBA 4, HBD 1, PSA 50.7, QED 0.48
Compound (SMILES): O=C(NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1cc2cc(O)ccc2n1Cc1cccc(C(F)(F)F)c1
InChIKey: FULJHRGKUUCMCU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of Fluormone from PPAR gamma
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 542.46, ALogP 5.55, HBA 5, HBD 2, PSA 88.4, QED 0.32
Compound (SMILES): COc1ccc(/C=C/Cc2ccccc2/C=C/C(=O)NS(=O)(=O)c2cccs2)cc1
InChIKey: FILFMHYETWZKSH-GLDNGRHFSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity to EP1 receptor
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 439.56, ALogP 4.53, HBA 5, HBD 1, PSA 72.47, QED 0.52
Compound (SMILES): COc1ccc(C/C=C/c2ccccc2/C=C/C(=O)NS(=O)(=O)c2cccs2)cc1
InChIKey: FOWNATDGGRVFPX-QUUIIRRUSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity to EP1 receptor
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 439.56, ALogP 4.53, HBA 5, HBD 1, PSA 72.47, QED 0.52
Compound (SMILES): COc1ccc(-c2c(C(=O)NS(=O)(=O)c3ccc(F)cc3)n(Cc3cccc(C(F)(F)F)c3)c3ccccc23)cc1
InChIKey: AOVDRHLXGSLJQB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of Fluormone from PPAR gamma
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 582.58, ALogP 6.64, HBA 5, HBD 1, PSA 77.4, QED 0.22
Compound (SMILES): CCCCCCCCCCS(=O)(=O)NCCCNCCCCNCCCN
InChIKey: PBRJPNKMQYLYSE-UHFFFAOYSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition of NF-kappaB in human HEK293 cells
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 406.68, ALogP 2.74, HBA 5, HBD 4, PSA 96.25, QED 0.21
Compound (SMILES): COc1cc(/C=C/Cc2ccccc2/C=C/C(=O)O)ccc1OCc1ccccc1
InChIKey: UZOKLIQHROZOQA-GUNRCEPCSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity to EP1 receptor
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 400.47, ALogP 5.63, HBA 3, HBD 1, PSA 55.76, QED 0.47