lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H]1CNC[C@@H]2Cc3ccc(Cl)nc3N21
InChIKey: PKOPGQYFQBKBPB-APPZFPTMSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]5HT from human recombinant 5HT2C receptor expressed in CHO cells
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 223.71, ALogP 1.46, HBA 3, HBD 1, PSA 28.16, QED 0.68
Compound (SMILES): C/N=C(N)/N=C(\N)Nc1cc2ccccc2c2ccccc12
InChIKey: HPIFGVIJVOGIGI-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 291.36, ALogP 2.66, HBA 1, HBD 3, PSA 88.79, QED 0.37
Compound (SMILES): CC[C@@](C)(Cc1ccc(OCCCOc2cc3oc(=O)cc(C(F)(F)F)c3cc2Cl)cc1)C(=O)O
InChIKey: CWUURBSFHNKTIB-DEOSSOPVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation by human PPAR gamma in COS1 cells
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 512.91, ALogP 6.36, HBA 5, HBD 1, PSA 85.97, QED 0.25
Compound (SMILES): CC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CCO)cc2)[C@H]1C(=O)NO
InChIKey: MAVDNGWEBZTACC-HNNXBMFYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition Assay: The molecules are dose-response tested on the following enzymes: MMP1, MMP3, MMP9, ADAM9 and ADAM10, according to the same protocol as that described for the TACE enzyme in example 28, but with different substrates (MMP R&D systems, reference: P126-990, and ADAM R&D systems, reference: ES003).
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 414.51, ALogP 0.45, HBA 7, HBD 3, PSA 116.17, QED 0.36
Compound (SMILES): CC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CCCO)cc2)[C@H]1C(=O)NO
InChIKey: MLHIPHSANXGLHI-INIZCTEOSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 428.53, ALogP 0.84, HBA 7, HBD 3, PSA 116.17, QED 0.35
Compound (SMILES): CC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CCCCO)cc2)[C@H]1C(=O)NO
InChIKey: GHZXWVPNZMUKBT-KRWDZBQOSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 442.56, ALogP 1.23, HBA 7, HBD 3, PSA 116.17, QED 0.25
Compound (SMILES): CC(C)(Oc1ccc(OCCCOc2ccc(Oc3ccc(F)cc3)cc2Cl)cc1)C(=O)O
InChIKey: RLVYPMNNCPDSSP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to human PPAR delta
Measurement: IC50 = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 474.91, ALogP 6.36, HBA 5, HBD 1, PSA 74.22, QED 0.33
Compound (SMILES): CC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CCCCCO)cc2)[C@H]1C(=O)NO
InChIKey: ZWHIVWLHYJCFFA-SFHVURJKSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 456.59, ALogP 1.62, HBA 7, HBD 3, PSA 116.17, QED 0.24
Compound (SMILES): CCn1ncn2c(-c3ccc(F)c(-c4ccc(F)cc4C#N)c3)cnc2c1=O
InChIKey: GWERFVJRQFKXQG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro-151788 from human recombinant GABA-Aalpha5 receptor plus beta3gamma2
Measurement: Ki = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 377.35, ALogP 3.39, HBA 6, HBD 0, PSA 75.98, QED 0.55
Compound (SMILES): Ic1ccc2c(c1)N(c1ccccc1)c1cc(Nc3ccc4nc5ccc(I)cc5[n+](-c5ccccc5)c4c3)ccc1N2
InChIKey: DRLPKIYKZSQYRJ-UHFFFAOYSA-O
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 780.43, ALogP 10.14, HBA 4, HBD 2, PSA 44.07, QED 0.11
Compound (SMILES): Cc1cccc(C(=O)N[C@@H](CC(C)C)C(=O)NCCN2CCc3ccccc32)c1
InChIKey: IYQYYEJBWONMDP-NRFANRHFSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 393.53, ALogP 3.32, HBA 3, HBD 2, PSA 61.44, QED 0.72
Compound (SMILES): CC(C)(C)OC(=O)NCC#CCOc1ccc(S(=O)(=O)N2CCSC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: GTOFARSZXYDPTC-SFHVURJKSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 513.64, ALogP 1.98, HBA 8, HBD 3, PSA 134.27, QED 0.3
Compound (SMILES): O=C1CC[C@H](N2C(=O)c3ccccc3C2=O)C(=O)N1
InChIKey: UEJJHQNACJXSKW-VIFPVBQESA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 258.23, ALogP 0.09, HBA 4, HBD 1, PSA 83.55, QED 0.72
Compound (SMILES): Cc1cccc(C(=O)N[C@@H](CC(C)C)C(=O)NCCN2CCc3cc(Cl)ccc32)c1
InChIKey: XGEOFLZCNAEENF-NRFANRHFSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 427.98, ALogP 3.97, HBA 3, HBD 2, PSA 61.44, QED 0.67
Compound (SMILES): Cn1cnn2c(-c3ccc(F)c(-c4ccc(F)cc4C#N)c3)cnc2c1=O
InChIKey: GTLAYADJMQDCQJ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro-151788 from human recombinant GABA-Aalpha5 receptor plus beta3gamma2
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 363.33, ALogP 2.91, HBA 6, HBD 0, PSA 75.98, QED 0.55
Compound (SMILES): Cn1ncn2c(-c3ccc(F)c(-c4ccc(F)cc4C#N)c3)cnc2c1=O
InChIKey: KCWCNDXYAPQOHU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro-151788 from human recombinant GABA-Aalpha5 receptor plus beta3gamma2
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 363.33, ALogP 2.91, HBA 6, HBD 0, PSA 75.98, QED 0.55
Compound (SMILES): CC(C)(O)c1cnn2c(-c3ccc(F)c(-c4ccc(F)cn4)c3)cnc2n1
InChIKey: QSEBFHRZNPGODU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha3 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 2.77 nM (pChEMBL 8.5600004196167)
Descriptors: MW 367.36, ALogP 3.36, HBA 6, HBD 1, PSA 76.2, QED 0.6
Compound (SMILES): CC(C)(O)c1cnn2c(-c3ccc(F)c(-c4ncccc4F)c3)cnc2n1
InChIKey: WIACWFSVQJVNGF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha5 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 1.57 nM (pChEMBL 8.800000190734863)
Descriptors: MW 367.36, ALogP 3.36, HBA 6, HBD 1, PSA 76.2, QED 0.6
Compound (SMILES): CC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CCCCCN)cc2)[C@H]1C(=O)NO
InChIKey: LHUIUEQQDGBKCU-SFHVURJKSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 455.6, ALogP 1.59, HBA 7, HBD 3, PSA 121.96, QED 0.24
Compound (SMILES): CCCc1cc(Oc2ccc(F)cc2)ccc1OCCCOc1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: KNJGJMPLAFPORU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to human PPAR gamma
Measurement: EC50 = 1087 nM (pChEMBL 5.960000038146973)
Descriptors: MW 482.55, ALogP 6.66, HBA 5, HBD 1, PSA 74.22, QED 0.27
Compound (SMILES): COc1ccc2c(n1)N1[C@@H](CNC[C@H]1C)C2
InChIKey: YMAOSTACJJXCJE-PSASIEDQSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]5HT from human recombinant 5HT2C receptor expressed in CHO cells
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 219.29, ALogP 0.81, HBA 4, HBD 1, PSA 37.39, QED 0.76
Compound (SMILES): Cc1ccc2c(n1)N1[C@@H](CNC[C@H]1C)C2
InChIKey: YCGIBRPJFAKJEZ-MWLCHTKSSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]5HT from human recombinant 5HT2C receptor expressed in CHO cells
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 203.29, ALogP 1.11, HBA 3, HBD 1, PSA 28.16, QED 0.68
Compound (SMILES): C[C@@H]1CNC[C@H]2Cc3ccc(C(F)(F)F)nc3N21
InChIKey: CTPWPURTEYFXDP-VXNVDRBHSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]5HT from human recombinant 5HT2C receptor expressed in CHO cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 257.26, ALogP 1.82, HBA 3, HBD 1, PSA 28.16, QED 0.77
Compound (SMILES): C[C@@H]1CNC[C@H]2Cc3ccc(CO)nc3N21
InChIKey: UKUYYAKTAQAUQY-LDYMZIIASA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]5HT from human recombinant 5HT2C receptor expressed in CHO cells
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 219.29, ALogP 0.3, HBA 4, HBD 2, PSA 48.39, QED 0.71
Compound (SMILES): CC[C@@](C)(Cc1ccc(OCCCOc2ccc(OC(F)(F)F)cc2Cl)cc1)C(=O)O
InChIKey: QBIMTNROIVLDKB-NRFANRHFSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation by human PPAR alpha in COS1 cells
Measurement: EC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 460.88, ALogP 6.13, HBA 4, HBD 1, PSA 64.99, QED 0.41
Compound (SMILES): COCc1ccc2c(n1)N1[C@@H](CNC[C@H]1C)C2
InChIKey: AUVNCNYPOJVIRZ-BXKDBHETSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]5HT from human recombinant 5HT2C receptor expressed in CHO cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 233.31, ALogP 0.95, HBA 4, HBD 1, PSA 37.39, QED 0.83
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1CCCN=C(N)N
InChIKey: VXVQZXYFPLAEJW-NLSYYIHOSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to MC4 receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 628.77, ALogP 2.41, HBA 6, HBD 5, PSA 172.37, QED 0.1
Compound (SMILES): N=C(N)NCCC[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H]1Cc2ccccc2CN1
InChIKey: ZKTNTRAJYNNFHC-UJOGNLFBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to MC4 receptor
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 582.75, ALogP 2.88, HBA 5, HBD 5, PSA 132.57, QED 0.13
Compound (SMILES): Cc1cccc(C(=O)N[C@@H](CC(C)C)C(=O)NCCNc2ccc(OC(F)(F)F)cc2)c1
InChIKey: NOGPDFYAILRYLC-FQEVSTJZSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 451.49, ALogP 4.27, HBA 4, HBD 3, PSA 79.46, QED 0.47
Compound (SMILES): CC(C)(O)c1cnn2c(-c3ccc(F)c(-c4ncc(F)cc4F)c3)cnc2n1
InChIKey: PFJHXYJLEIZLGQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha3 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 385.35, ALogP 3.5, HBA 6, HBD 1, PSA 76.2, QED 0.58
Compound (SMILES): CC(C)(O)c1cnn2c(-c3ccc(F)c(-c4ncccc4C#N)c3)cnc2n1
InChIKey: VBXZLYYHFDVNEN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha3 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 9.53 nM (pChEMBL 8.020000457763672)
Descriptors: MW 374.38, ALogP 3.09, HBA 7, HBD 1, PSA 99.99, QED 0.59
Compound (SMILES): CN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1
InChIKey: CNVKZYLQZYULJV-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-methylbenzenesulfonamide from LXRbeta by scintillation proximity assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 413.34, ALogP 3.82, HBA 3, HBD 1, PSA 57.61, QED 0.78
Compound (SMILES): CC(C)(O)c1cnn2c(-c3ccc(F)c(-c4ccncc4C#N)c3)cnc2n1
InChIKey: YLDRVNNGBACDSD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha3 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 1.06 nM (pChEMBL 8.970000267028809)
Descriptors: MW 374.38, ALogP 3.09, HBA 7, HBD 1, PSA 99.99, QED 0.59
Compound (SMILES): C[C@@H]1CNC[C@H]2Cc3ccc(C#N)nc3N21
InChIKey: ODIYOIFSMXHLCU-LDYMZIIASA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]5HT from human recombinant 5HT2C receptor expressed in CHO cells
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 214.27, ALogP 0.68, HBA 4, HBD 1, PSA 51.95, QED 0.69
Compound (SMILES): CC[C@](C)(Cc1ccc(OCCCOc2ccc(Oc3ccc(F)cc3)cc2Cl)cc1)C(=O)O
InChIKey: SGYYFIRXDUVJLR-HHHXNRCGSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation by human PPAR alpha in COS1 cells
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 486.97, ALogP 7.16, HBA 4, HBD 1, PSA 64.99, QED 0.27
Compound (SMILES): CC[C@@](C)(Cc1ccc(OCCCOc2ccc(Oc3ccc(F)cc3)cc2Cl)cc1)C(=O)O
InChIKey: SGYYFIRXDUVJLR-MHZLTWQESA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation by human PPAR alpha in COS1 cells
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 486.97, ALogP 7.16, HBA 4, HBD 1, PSA 64.99, QED 0.27
Compound (SMILES): CC[C@@](C)(Cc1ccc(OCCCOc2ccccc2Cl)cc1)C(=O)O
InChIKey: SBEKBLIYTASPMP-NRFANRHFSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to human PPAR gamma
Measurement: IC50 = 851 nM (pChEMBL 6.070000171661377)
Descriptors: MW 376.88, ALogP 5.23, HBA 3, HBD 1, PSA 55.76, QED 0.58
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC[C@@H]1Cc2ccccc2CN1)Cc1ccccc1
InChIKey: OUYUIXPGUFJUGS-UCLTULJQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to MC4 receptor
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 675.88, ALogP 3.51, HBA 5, HBD 6, PSA 163.73, QED 0.06
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: NZMKNKKURNJCLW-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Transactivational agonist activity at human LXRalpha transfected in HEK293 cells expressing CMX-Gal4N assessed as luciferase activity after 16 hrs by reporter gene assay
Measurement: EC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 377.28, ALogP 4.28, HBA 2, HBD 1, PSA 40.54, QED 0.81
Compound (SMILES): CC(C)COC(=O)N(C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: BLPZFTZQFOPPGU-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 373.29, ALogP 4.23, HBA 3, HBD 1, PSA 49.77, QED 0.8
Compound (SMILES): Cn1ccn2c(-c3ccc(F)c(-c4ccccc4C#N)c3)cnc2c1=O
InChIKey: FNCCIRFBYGUBRQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro-151788 from human recombinant GABA-Aalpha5 receptor plus beta3gamma2
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 344.35, ALogP 3.38, HBA 5, HBD 0, PSA 63.09, QED 0.56
Compound (SMILES): Cn1ccn2c(-c3ccc(F)c(-c4ccc(F)cc4C#N)c3)cnc2c1=O
InChIKey: KVQKVRWATUWLAO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro-151788 from human recombinant GABA-Aalpha5 receptor plus beta3gamma2
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 362.34, ALogP 3.52, HBA 5, HBD 0, PSA 63.09, QED 0.55
Compound (SMILES): Cn1ccn2c(-c3ccc(F)c(-c4c(F)cccc4C#N)c3)cnc2c1=O
InChIKey: WDBBCFFNOHDOBT-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro-151788 from human recombinant GABA-Aalpha5 receptor plus beta3gamma2
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 362.34, ALogP 3.52, HBA 5, HBD 0, PSA 63.09, QED 0.55
Compound (SMILES): CC(C)(C)OC(=O)NCCCC#CCOc1ccc(S(=O)(=O)N2CCSC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: TZYCKWCFYXFTIR-FQEVSTJZSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 541.69, ALogP 2.76, HBA 8, HBD 3, PSA 134.27, QED 0.2
Compound (SMILES): CC(C)(C)OC(=O)NCCCCC#CCOc1ccc(S(=O)(=O)N2CCSC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: NGEXELWTFRTJEQ-NRFANRHFSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 555.72, ALogP 3.15, HBA 8, HBD 3, PSA 134.27, QED 0.18
Compound (SMILES): CCc1ccc(-c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CC=C(C)C[C@@H]32)cc1
InChIKey: ROYGHGYSWUNXSM-WOJBJXKFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 348.49, ALogP 6.23, HBA 2, HBD 1, PSA 29.46, QED 0.65
Compound (SMILES): CC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CCN)cc2)[C@H]1C(=O)NO
InChIKey: AANXPIMDONQTQF-HNNXBMFYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 413.52, ALogP 0.42, HBA 7, HBD 3, PSA 121.96, QED 0.36
Compound (SMILES): COc1cc2c(cc1OC)Oc1ncnc(Nc3cccc(Br)c3)c1NC2
InChIKey: QBXBZNIQLIPRLA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR measured as pGAT-biotin peptide phosphorylation in presence of 2.0 uM ATP by HTRF assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 429.27, ALogP 4.72, HBA 7, HBD 2, PSA 77.53, QED 0.62
Compound (SMILES): COc1cc2c(cc1OC)Oc1ncnc(Nc3ccc(F)c(Cl)c3)c1NC2
InChIKey: PIRRCCINNCBLGG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR measured as pGAT-biotin peptide phosphorylation by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.81, ALogP 4.75, HBA 7, HBD 2, PSA 77.53, QED 0.65
Compound (SMILES): O=C(O)CCc1ccc(OCCCOc2ccc(Oc3ccc(F)cc3)cc2Cl)cc1
InChIKey: QWHTUOJQQMXSOP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to human PPAR gamma
Measurement: IC50 = 6440 nM (pChEMBL 5.190000057220459)
Descriptors: MW 444.89, ALogP 6.14, HBA 4, HBD 1, PSA 64.99, QED 0.36
Compound (SMILES): Cn1cnc(NCc2ccc(F)c(F)c2)c1-c1nnc(Nc2ccc(Cl)cc2)o1
InChIKey: GQMVTZFDECNZJE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 in 293 adenovirus transfected kidney cells by cell-based ELISA assay
Measurement: IC50 = 5650 nM (pChEMBL 5.25)
Descriptors: MW 416.82, ALogP 4.76, HBA 7, HBD 2, PSA 80.8, QED 0.47
Compound (SMILES): Cn1cnc(NCc2ccc3[nH]ncc3c2)c1-c1nnc(Nc2ccc(Cl)cc2)o1
InChIKey: MONRXVZDTSSEAJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by enzymatic assay
Measurement: IC50 = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 420.86, ALogP 4.36, HBA 8, HBD 3, PSA 109.48, QED 0.37
Compound (SMILES): Cc1cccc(C(=O)N[C@@H](CC(C)C)C(=O)NCCN2CCc3cc(F)ccc32)c1
InChIKey: QZBJWYBUXVGFSV-NRFANRHFSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 411.52, ALogP 3.46, HBA 3, HBD 2, PSA 61.44, QED 0.7
Compound (SMILES): CC(C)(Oc1ccc(OCCCCOc2ccc(Oc3ccc(F)cc3)cc2Cl)cc1)C(=O)O
InChIKey: DDPMKDJRWHFNKY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to human PPAR gamma
Measurement: EC50 = 7690 nM (pChEMBL 5.110000133514404)
Descriptors: MW 488.94, ALogP 6.75, HBA 5, HBD 1, PSA 74.22, QED 0.28
Compound (SMILES): CC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CCCN)cc2)[C@H]1C(=O)NO
InChIKey: DOPZAFIJEYWGQT-INIZCTEOSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 427.55, ALogP 0.81, HBA 7, HBD 3, PSA 121.96, QED 0.35
Compound (SMILES): CC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CCCCN)cc2)[C@H]1C(=O)NO
InChIKey: YTTGWCXMRQNZJI-KRWDZBQOSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 441.58, ALogP 1.2, HBA 7, HBD 3, PSA 121.96, QED 0.25
Compound (SMILES): CC(C)(C)OC(=O)NCCC#CCOc1ccc(S(=O)(=O)N2CCSC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: HKAXLEJIOVCYCD-IBGZPJMESA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 527.67, ALogP 2.37, HBA 8, HBD 3, PSA 134.27, QED 0.21
Compound (SMILES): C=Cc1cc(C)cc2c(=O)oc3c(C)c(O)ccc3c12
InChIKey: YERWNPWXTZFJOJ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta in presence of serum
Measurement: IC50 = 1276 nM (pChEMBL 5.889999866485596)
Descriptors: MW 266.3, ALogP 3.91, HBA 3, HBD 1, PSA 50.44, QED 0.54
Compound (SMILES): CC(C)(Oc1cccc(OCCCOc2ccc(Oc3ccc(F)cc3)cc2Cl)c1)C(=O)O
InChIKey: UCLRDDFYVYAFHG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation by human PPAR alpha in COS1 cells
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 474.91, ALogP 6.36, HBA 5, HBD 1, PSA 74.22, QED 0.33
Compound (SMILES): Cn1cnc(NCc2ccncc2)c1-c1nnc(Nc2ccc(Cl)cc2)o1
InChIKey: DSQHSSRIEMGNLG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 in 293 adenovirus transfected kidney cells by cell-based ELISA assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 381.83, ALogP 3.87, HBA 8, HBD 2, PSA 93.69, QED 0.52
Compound (SMILES): Cn1cnc(NCc2cccnc2)c1-c1nnc(Nc2ccc(Cl)cc2)o1
InChIKey: CIGWGSDXHAORBV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 in 293 adenovirus transfected kidney cells by cell-based ELISA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.83, ALogP 3.87, HBA 8, HBD 2, PSA 93.69, QED 0.52
Compound (SMILES): Cn1cnc(NCc2ccccn2)c1-c1nnc(Nc2ccc(Cl)cc2)o1
InChIKey: DDELVQRHOIJSSX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 in 293 adenovirus transfected kidney cells by cell-based ELISA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.83, ALogP 3.87, HBA 8, HBD 2, PSA 93.69, QED 0.52
Compound (SMILES): N=C(N)NCCC[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@H](CC[C@H]1Cc2ccccc2CN1)Cc1ccccc1
InChIKey: CCZXZVFJUFMBBA-NWAHQLIBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to MC4 receptor
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 567.78, ALogP 4.79, HBA 4, HBD 4, PSA 103.47, QED 0.14
Compound (SMILES): Cn1cnc(NCCc2ccc3c(c2)OCO3)c1-c1nnc(Nc2ccc(Cl)cc2)o1
InChIKey: IKGJNEBAOUMBHM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 by enzymatic assay
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 438.88, ALogP 4.25, HBA 9, HBD 2, PSA 99.26, QED 0.44
Compound (SMILES): CC[C@@](C)(Cc1ccc(OCCCOc2ccc3c(C(F)(F)F)cc(=O)oc3c2C)cc1)C(=O)O
InChIKey: DUYSLKPVWQFSOB-VWLOTQADSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation by human PPAR alpha in COS1 cells
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 492.49, ALogP 6.01, HBA 5, HBD 1, PSA 85.97, QED 0.28
Compound (SMILES): C#CCCCOc1ccc(S(=O)(=O)N2CCSC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: LWZOHIDILGLXGF-INIZCTEOSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 412.53, ALogP 1.87, HBA 6, HBD 2, PSA 95.94, QED 0.31
Compound (SMILES): C/C=C/COc1ccc(S(=O)(=O)N2CCSC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: ZYZUZMRFPDIWGW-RGDDUWESSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 400.52, ALogP 2.03, HBA 6, HBD 2, PSA 95.94, QED 0.43
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2CCSC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: SHTYCRVVDNRZDY-HNNXBMFYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 402.54, ALogP 2.26, HBA 6, HBD 2, PSA 95.94, QED 0.41
Compound (SMILES): CCCCC#CCOc1ccc(S(=O)(=O)N2CCSC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: ZMAYDSCNOCAOHA-SFHVURJKSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 440.59, ALogP 2.65, HBA 6, HBD 2, PSA 95.94, QED 0.29
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O
InChIKey: QVTMGASDQFBYLJ-AYXCPNKJSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R transfected in HEK293 cells
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 736.87, ALogP 1.33, HBA 7, HBD 8, PSA 230.13, QED 0.04
Compound (SMILES): CC[C@@](C)(Cc1ccc(OCCCOc2ccc(C3CCCCC3)cc2Cl)cc1)C(=O)O
InChIKey: NGDLNDXURJLNCZ-MHZLTWQESA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation by human PPAR alpha in COS1 cells
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 459.03, ALogP 7.28, HBA 3, HBD 1, PSA 55.76, QED 0.36
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2CCSC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: CVZIHNYAZLXRRS-HNNXBMFYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 398.51, ALogP 1.48, HBA 6, HBD 2, PSA 95.94, QED 0.44
Compound (SMILES): C#CCOc1ccc(S(=O)(=O)N2CCSC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: KLSLMSQYLRDFGN-AWEZNQCLSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 384.48, ALogP 1.09, HBA 6, HBD 2, PSA 95.94, QED 0.45
Compound (SMILES): CCn1ccn2c(-c3ccc(F)c(-c4ccc(F)cc4C#N)c3)cnc2c1=O
InChIKey: RYKBQSSZEXHGJL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro-151788 from human recombinant GABA-Aalpha5 receptor plus beta3gamma2
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 376.37, ALogP 4, HBA 5, HBD 0, PSA 63.09, QED 0.54
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2ccccc2CN1
InChIKey: MCHDZFRIUNRJGL-GZXHTMMISA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to MC4 receptor
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 690.85, ALogP 1.59, HBA 6, HBD 7, PSA 192.83, QED 0.06
Compound (SMILES): C#CCCOc1ccc(S(=O)(=O)N2CCSC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: ZWHGUGYVAMXPJZ-HNNXBMFYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 398.51, ALogP 1.48, HBA 6, HBD 2, PSA 95.94, QED 0.33
Compound (SMILES): Cc1cccc(C(=O)N[C@@H](CC(C)C)C(=O)NCCNc2ccc(Cl)cc2)c1
InChIKey: JAFPZYCIYCKDRH-FQEVSTJZSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 401.94, ALogP 4.02, HBA 3, HBD 3, PSA 70.23, QED 0.56
Compound (SMILES): CC[C@@](C)(Cc1ccc(OCCCOc2ccc(C(F)(F)F)cc2Cl)cc1)C(=O)O
InChIKey: JCFQLEQXRPWVTQ-NRFANRHFSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation by human PPAR alpha in COS1 cells
Measurement: EC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 444.88, ALogP 6.25, HBA 3, HBD 1, PSA 55.76, QED 0.44
Compound (SMILES): CC[C@@](C)(Cc1ccc(OCCCOc2ccc(CC(F)(F)F)cc2Cl)cc1)C(=O)O
InChIKey: ACTSIVLHZCAAMO-QFIPXVFZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to human PPAR gamma
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 458.9, ALogP 6.34, HBA 3, HBD 1, PSA 55.76, QED 0.4
Compound (SMILES): C[C@@H]1CNC[C@H]2Cc3ccc(COCC4CC4)nc3N21
InChIKey: LJRLAJVWAFFRLV-IAQYHMDHSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in CHO cells
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 273.38, ALogP 1.73, HBA 4, HBD 1, PSA 37.39, QED 0.91
Compound (SMILES): C[C@H](O)c1ccc2c(n1)N1[C@@H](CNC[C@H]1C)C2
InChIKey: VFLUBEQSNNICTK-WCABBAIRSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]5HT from human recombinant 5HT2C receptor expressed in CHO cells
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 233.31, ALogP 0.86, HBA 4, HBD 2, PSA 48.39, QED 0.76
Compound (SMILES): N=C(N)Nc1ccc(O[C@H]2C[C@@H](Oc3ccc(NC(=N)N)cc3NC(=N)N)[C@H](NC(=N)N)C[C@@H]2NC(=N)N)c(NC(=N)N)c1
InChIKey: SWPCXTNDGTURLE-MHGIMSBQSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: Q91H74
Assay: Inhibition of dengue virus-3 NS2B-NS3 protease
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 610.69, ALogP -1.4, HBA 8, HBD 18, PSA 389.86, QED 0.11
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C3(C#N)CCCCC3)cc1OC2(C)C
InChIKey: UWAOGXSDWOGLKG-QZTJIDSGSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 8.26 nM (pChEMBL 8.079999923706055)
Descriptors: MW 351.49, ALogP 5.73, HBA 3, HBD 1, PSA 53.25, QED 0.66
Compound (SMILES): CN(c1ccc(C(C)(O)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1
InChIKey: QYKBEJIHKYFJQV-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-methylbenzenesulfonamide from GST-tagged LXRbeta ligand binding domain after 1 hr by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.37, ALogP 3.28, HBA 3, HBD 1, PSA 57.61, QED 0.91
Compound (SMILES): C[C@@H]1CNC[C@H]2Cc3ccc(Br)nc3N21
InChIKey: RWHZKUHKJJABFU-VXNVDRBHSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]5HT from human recombinant 5HT2C receptor expressed in CHO cells
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 268.16, ALogP 1.57, HBA 3, HBD 1, PSA 28.16, QED 0.72
Compound (SMILES): C[C@@H]1CNC[C@@H]2Cc3ccc(Br)nc3N21
InChIKey: RWHZKUHKJJABFU-APPZFPTMSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]5HT from human recombinant 5HT2C receptor expressed in CHO cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 268.16, ALogP 1.57, HBA 3, HBD 1, PSA 28.16, QED 0.72
Compound (SMILES): CCCC(Cc1ccc(OCCCOc2ccc(Oc3ccc(F)cc3)cc2Cl)cc1)C(=O)O
InChIKey: MOIFGGMAUNAZIX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to human PPAR delta
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 486.97, ALogP 7.16, HBA 4, HBD 1, PSA 64.99, QED 0.26
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIKey: KRMLHHOPYDDSGR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H2]-25-hydroxycholesterol from N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system after 3 hrs by scintillation counting analysis
Measurement: IC50 = 883 nM (pChEMBL 6.050000190734863)
Descriptors: MW 425.35, ALogP 3.75, HBA 3, HBD 1, PSA 57.61, QED 0.76
Compound (SMILES): CCO[C@@H](C)c1ccc2c(n1)N1[C@@H](CNC[C@H]1C)C2
InChIKey: OZKJKXGCRKEWKL-NTZNESFSSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]5HT from human recombinant 5HT2C receptor expressed in CHO cells
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 261.37, ALogP 1.9, HBA 4, HBD 1, PSA 37.39, QED 0.9
Compound (SMILES): CCO[C@H](C)c1ccc2c(n1)N1[C@@H](CNC[C@H]1C)C2
InChIKey: OZKJKXGCRKEWKL-NQBHXWOUSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]5HT from human recombinant 5HT2C receptor expressed in CHO cells
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 261.37, ALogP 1.9, HBA 4, HBD 1, PSA 37.39, QED 0.9
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC[C@H](Cc1ccc(O)cc1)NC(C)=O)Cc1ccccc1
InChIKey: FDVZPGHXOHUZQJ-BIOQCECJSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to MC4 receptor
Measurement: Ki = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 721.9, ALogP 3.24, HBA 6, HBD 7, PSA 201.03, QED 0.04
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC[C@H](Cc1ccc(O)cc1)NC(C)=O)Cc1ccc(F)cc1
InChIKey: HPFQGCSUEXCNCU-KUHXYZIISA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to MC4 receptor
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 739.89, ALogP 3.38, HBA 6, HBD 7, PSA 201.03, QED 0.04
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC[C@H](Cc1ccccc1)NC(C)=O)Cc1ccc(F)cc1
InChIKey: MPCVSBWCJADVSG-NSWFQPGNSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to MC4 receptor
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 723.89, ALogP 3.68, HBA 5, HBD 6, PSA 180.8, QED 0.05
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(-c3ccc(C)cc3)cc1OC2(C)C
InChIKey: BNNTYBVRZLELKE-RTBURBONSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 334.46, ALogP 5.98, HBA 2, HBD 1, PSA 29.46, QED 0.65
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(-c3cccc4ccccc34)cc1OC2(C)C
InChIKey: FRSKJNRWKGKNPJ-FGZHOGPDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 11.73 nM (pChEMBL 7.929999828338623)
Descriptors: MW 370.49, ALogP 6.82, HBA 2, HBD 1, PSA 29.46, QED 0.48
Compound (SMILES): Cc1cccc(C(=O)N[C@@H](CC(C)C)C(=O)NCCNc2ccc(F)cc2)c1
InChIKey: RYPQYODRPQEZIS-FQEVSTJZSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 385.48, ALogP 3.51, HBA 3, HBD 3, PSA 70.23, QED 0.58
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C3(C#N)CCCC3)cc1OC2(C)C
InChIKey: BLDAGALCKFMKQM-IAGOWNOFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 337.46, ALogP 5.34, HBA 3, HBD 1, PSA 53.25, QED 0.7
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2C[C@H](CC(=O)O)SC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: VDJRMQXPNKTLQA-YOEHRIQHSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 456.54, ALogP 1.32, HBA 7, HBD 3, PSA 133.24, QED 0.32
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2C[C@H](CC(N)=O)SC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: AVQCFDJVRXAPJO-YOEHRIQHSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 455.56, ALogP 0.72, HBA 7, HBD 3, PSA 139.03, QED 0.31
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2C[C@H](CN)SC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: XNLVNQQMTWGGIM-HOCLYGCPSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 427.55, ALogP 0.81, HBA 7, HBD 3, PSA 121.96, QED 0.35
Compound (SMILES): Clc1ccc2c(n1)N1CCNCC1C2
InChIKey: FILFOKMXKLRYSA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]5HT from human recombinant 5HT2C receptor expressed in CHO cells
Measurement: Ki = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 209.68, ALogP 1.07, HBA 3, HBD 1, PSA 28.16, QED 0.65
Compound (SMILES): CC[C@@](C)(Cc1ccc(OCCCOc2ccc(C3CCC(C)(C)CC3)cc2Cl)cc1)C(=O)O
InChIKey: RNSOHSLRYRPYTQ-LJAQVGFWSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation by human PPAR alpha in COS1 cells
Measurement: EC50 = 27.5 nM (pChEMBL 7.559999942779541)
Descriptors: MW 487.08, ALogP 7.92, HBA 3, HBD 1, PSA 55.76, QED 0.33
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC[C@H](Cc1ccc(Cl)cc1)NC(C)=O)Cc1ccc(F)cc1
InChIKey: LPQUOBDSZYZWCU-HPJPQFJGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to MC4 receptor
Measurement: Ki = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 758.34, ALogP 4.33, HBA 5, HBD 6, PSA 180.8, QED 0.05
Compound (SMILES): C#CC#CCOc1ccc(S(=O)(=O)N2CCSC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: IXEFVZDHNHSUSD-INIZCTEOSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 408.5, ALogP 1.09, HBA 6, HBD 2, PSA 95.94, QED 0.43
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2C[C@H](CNS(C)(=O)=O)SC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: NUDMVYOFBGJGMN-RDJZCZTQSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 505.64, ALogP 0.4, HBA 8, HBD 3, PSA 142.11, QED 0.26
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2C[C@H](CCO)SC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: MGQZHWBYKGXMDX-RDJZCZTQSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 442.56, ALogP 1.23, HBA 7, HBD 3, PSA 116.17, QED 0.33
Compound (SMILES): CCCc1ccc(-c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CC=C(C)C[C@@H]32)cc1
InChIKey: SFMBDJJAQUAECW-NHCUHLMSSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 57.54 nM (pChEMBL 7.239999771118164)
Descriptors: MW 362.51, ALogP 6.62, HBA 2, HBD 1, PSA 29.46, QED 0.62
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2C[C@H](CCN(CC)CC)SC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: BUSXTPHZLBAFDD-FPOVZHCZSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 497.68, ALogP 2.58, HBA 7, HBD 2, PSA 99.18, QED 0.29
Compound (SMILES): CCC(C)(Cc1ccc(OCCCOc2ccc(Oc3ccc(F)cc3)cc2Cl)cc1)C(=O)O
InChIKey: SGYYFIRXDUVJLR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation by human PPAR alpha in COS1 cells
Measurement: EC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 486.97, ALogP 7.16, HBA 4, HBD 1, PSA 64.99, QED 0.27
Compound (SMILES): CNC(=O)[C@@H]1Cc2ccc(NS(=O)(=O)O)cc2CN1C(=O)CCc1cccc(NS(=O)(=O)O)c1
InChIKey: VXWOHWHCMDFHJS-SFHVURJKSA-N
Target: Receptor-type tyrosine-protein phosphatase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P23467
Assay: Inhibition of HPTP beta
Measurement: IC50 = 20700 nM (pChEMBL 4.679999828338623)
Descriptors: MW 512.57, ALogP 0.75, HBA 6, HBD 5, PSA 182.21, QED 0.32
Compound (SMILES): O=C(O)C(Cc1ccc(OCCCOc2ccc(Oc3ccc(F)cc3)cc2Cl)cc1)C1CCC1
InChIKey: GNUXGVDZLWXMPV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation by human PPAR alpha in COS1 cells
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 498.98, ALogP 7.16, HBA 4, HBD 1, PSA 64.99, QED 0.27
Compound (SMILES): N[C@H](COc1cncc(/C=C/c2ccncc2)c1)Cc1c[nH]c2ccccc12
InChIKey: SGHXFHRRWFLILP-XJDXJNMNSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of Akt3 using 10 uM ATP
Measurement: IC50 = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 370.46, ALogP 4.08, HBA 4, HBD 2, PSA 76.82, QED 0.51
Compound (SMILES): O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(=O)c2cc(Cl)c(Cl)cc2o1
InChIKey: JFLDPXNTPNHXDV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 475.33, ALogP 4.22, HBA 6, HBD 1, PSA 81.01, QED 0.61
Compound (SMILES): CCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: QTWWWOBSQULXHE-MTVPJWGZSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]NPY from human NPY2 receptor expressed in CHO cells
Measurement: Ki = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 1538.83
Compound (SMILES): CCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: DRBRBJSYRQHXHE-TWUBVJIJSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]NPY from human NPY2 receptor expressed in CHO cells
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 2299.73
Compound (SMILES): CC(C)(C)C(=O)CN1C(=O)N(CC(=O)Nc2cccc(N3CCCC3)c2)N=C(C2CCCCC2)c2ccccc21
InChIKey: ATEVJIZSYFNEAX-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [3H]L-364718 from human recombinant CCK1 receptor expressed in PC3 cell line
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 543.71, ALogP 6.07, HBA 5, HBD 1, PSA 85.32, QED 0.46
Compound (SMILES): Cc1c(O)cc(O)c2c(=O)n(-c3ccc(O)cc3)cnc12
InChIKey: GMTHPLGOUPKAFP-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of ER beta-mediated transactivation of ERE in HeLa cell luciferase assay
Measurement: EC50 = 8870 nM (pChEMBL 5.050000190734863)
Descriptors: MW 284.27, ALogP 1.81, HBA 6, HBD 3, PSA 95.58, QED 0.63
Compound (SMILES): O=c1c2ccc(O)cc2ncn1-c1ccc(O)cc1
InChIKey: NECCEJFVHJYYDA-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of ER beta-mediated transactivation of ERE in HeLa cell luciferase assay
Measurement: EC50 = 961 nM (pChEMBL 6.019999980926514)
Descriptors: MW 254.25, ALogP 1.8, HBA 5, HBD 2, PSA 75.35, QED 0.69
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1ccc(OC(c3ccc(F)cc3)c3ccc(F)cc3)cc1F)n2C1CCCCC1
InChIKey: QYYBLDFJIHIIFI-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV RNA replication in Huh5-2 cells after 48 hrs
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 556.58, ALogP 8.49, HBA 4, HBD 1, PSA 64.35, QED 0.22
Compound (SMILES): CN(C)C(=O)c1ccc(C(Oc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)c(F)c2)c2ccc(C(=O)N(C)C)cc2)cc1
InChIKey: NLWCQULRIYJSJI-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV RNA replication in Huh5-2 cells after 48 hrs
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 662.76, ALogP 7.62, HBA 6, HBD 1, PSA 104.97, QED 0.17
Compound (SMILES): CC(C)(C)C(=O)CN1C(=O)N(CC(=O)Nc2cccc(CO)c2)N=C(C2CCCCC2)c2ccccc21
InChIKey: PDRVOVGGVWYEHZ-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [3H]L-364718 from human recombinant CCK1 receptor expressed in PC3 cell line
Measurement: Ki = 5888.44 nM (pChEMBL 5.230000019073486)
Descriptors: MW 504.63, ALogP 4.96, HBA 5, HBD 2, PSA 102.31, QED 0.56
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1ccc(OC(c3ccccc3)c3cccnc3)cc1F)n2C1CCCCC1
InChIKey: UVAXHKJNONGESN-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV RNA replication in Huh5-2 cells after 48 hrs
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 521.59, ALogP 7.61, HBA 5, HBD 1, PSA 77.24, QED 0.24
Compound (SMILES): CCc1cc(O)cc2ncn(-c3ccc(O)cc3)c(=O)c12
InChIKey: MMOVQWBRRNCTJY-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of ER beta-mediated transactivation of ERE in HeLa cell luciferase assay
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 282.3, ALogP 2.36, HBA 5, HBD 2, PSA 75.35, QED 0.76