lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C
InChIKey: WINHZLLDWRZWRT-ATVHPVEESA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 in human bortezomib-resistant ANBL6 cells assessed as reduction of cell growth incubated for 72 hrs by CellTiter 96 aqueous one solution cell proliferation assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 398.48, ALogP 3.33, HBA 3, HBD 3, PSA 77.23, QED 0.63
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C
InChIKey: WINHZLLDWRZWRT-ATVHPVEESA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT in human bortezomib-resistant ANBL6 cells assessed as reduction of cell growth incubated for 72 hrs by CellTiter 96 aqueous one solution cell proliferation assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 398.48, ALogP 3.33, HBA 3, HBD 3, PSA 77.23, QED 0.63
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C
InChIKey: WINHZLLDWRZWRT-ATVHPVEESA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET in human bortezomib-resistant ANBL6 cells assessed as reduction of cell growth incubated for 72 hrs by CellTiter 96 aqueous one solution cell proliferation assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 398.48, ALogP 3.33, HBA 3, HBD 3, PSA 77.23, QED 0.63
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C
InChIKey: WINHZLLDWRZWRT-ATVHPVEESA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R in human U-266 cells assessed as reduction of cell growth incubated for 72 hrs by CellTiter 96 aqueous one solution cell proliferation assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 398.48, ALogP 3.33, HBA 3, HBD 3, PSA 77.23, QED 0.63
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C
InChIKey: WINHZLLDWRZWRT-ATVHPVEESA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 in human U-266 cells assessed as reduction of cell growth incubated for 72 hrs by CellTiter 96 aqueous one solution cell proliferation assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 398.48, ALogP 3.33, HBA 3, HBD 3, PSA 77.23, QED 0.63
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C
InChIKey: WINHZLLDWRZWRT-ATVHPVEESA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT in human U-266 cells assessed as reduction of cell growth incubated for 72 hrs by CellTiter 96 aqueous one solution cell proliferation assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 398.48, ALogP 3.33, HBA 3, HBD 3, PSA 77.23, QED 0.63
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C
InChIKey: WINHZLLDWRZWRT-ATVHPVEESA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET in human U-266 cells assessed as reduction of cell growth incubated for 72 hrs by CellTiter 96 aqueous one solution cell proliferation assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 398.48, ALogP 3.33, HBA 3, HBD 3, PSA 77.23, QED 0.63
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C
InChIKey: WINHZLLDWRZWRT-ATVHPVEESA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of His-tagged KIT D816H mutant (unknown origin) extracted from Escherichia coli BL21 (DE3) by HTRF analysis
Measurement: IC50 = 52.3 nM (pChEMBL 7.28000020980835)
Descriptors: MW 398.48, ALogP 3.33, HBA 3, HBD 3, PSA 77.23, QED 0.63
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C
InChIKey: WINHZLLDWRZWRT-ATVHPVEESA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of N-terminal His6-tagged human KIT T670I mutant (551 to 934 residues) extracted from Escherichia coli BL21 (DE3) by HTRF analysis
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 398.48, ALogP 3.33, HBA 3, HBD 3, PSA 77.23, QED 0.63
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C
InChIKey: WINHZLLDWRZWRT-ATVHPVEESA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of wild type PDGFRA (unknown origin) extracted from Sf9 cells by HTRF assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 398.48, ALogP 3.33, HBA 3, HBD 3, PSA 77.23, QED 0.63
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C
InChIKey: WINHZLLDWRZWRT-ATVHPVEESA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRA D842V mutant (unknown origin) extracted from Sf9 cells by HTRF assay
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 398.48, ALogP 3.33, HBA 3, HBD 3, PSA 77.23, QED 0.63
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C
InChIKey: WINHZLLDWRZWRT-ATVHPVEESA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of N-terminal His10-tagged human PDGFRA T674I mutant (550 to 973 residues) extracted from Sf9 cells by HTRF assay
Measurement: IC50 = 31.3 nM (pChEMBL 7.5)
Descriptors: MW 398.48, ALogP 3.33, HBA 3, HBD 3, PSA 77.23, QED 0.63
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C
InChIKey: WINHZLLDWRZWRT-ATVHPVEESA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of GST-tagged recombinant human AAK1 (1 to 510 residues) expressed in insect cells using Aha-KEEQSQITSQVTGQIGWR-NH2 as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 76.86 nM (pChEMBL 7.110000133514404)
Descriptors: MW 398.48, ALogP 3.33, HBA 3, HBD 3, PSA 77.23, QED 0.63
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C
InChIKey: WINHZLLDWRZWRT-ATVHPVEESA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGF receptor
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 398.48, ALogP 3.33, HBA 3, HBD 3, PSA 77.23, QED 0.63
Compound (SMILES): Cc1c(O)nc(SC2CCCC2)nc1Cc1ccccc1
InChIKey: KNXWBWVEOBYEQH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Dose required to inhibit HIV-1 recombinant reverse transcriptase (rRT) activity by 50%.
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 300.43, ALogP 4.12, HBA 4, HBD 1, PSA 46.01, QED 0.86
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3ccc(Br)cc3)c2cc1OC
InChIKey: QDYBHXHSYKICNF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition autophosphorylation of EGFR in human DiFi cells after 2 hrs by ELISA
Measurement: IC50 = 6606.93 nM (pChEMBL 5.179999828338623)
Descriptors: MW 384.23, ALogP 4.63, HBA 5, HBD 1, PSA 67.17, QED 0.71
Compound (SMILES): CCCCCCOc1cccc2c1C13CCN(CC4CC4)[C@H](C2)[C@]1(OC)CCC(=O)C3
InChIKey: OLILNRMPURWOJW-FXQIWMCUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity determined by displacing [3H]DAMGO from Opioid receptor mu 1 in rat brain membranes
Measurement: Ki = 44900 nM (pChEMBL 4.349999904632568)
Descriptors: MW 425.61, ALogP 5.06, HBA 4, HBD 0, PSA 38.77, QED 0.52
Compound (SMILES): COc1cccc2c1C13CCN(CC4CC4)[C@H](C2)[C@]1(OCCCc1ccccc1)CCC(=O)C3
InChIKey: UFAUQZKEVAHHCZ-RUNCHOGJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity determined by displacing [3H]DAMGO from Opioid receptor mu 1 in rat brain membranes
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 459.63, ALogP 5.11, HBA 4, HBD 0, PSA 38.77, QED 0.51
Compound (SMILES): C[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(Oc4ccccc4)cc3Cl)cc2O1
InChIKey: LNHVXGYUBBGCLW-AREMUKBSSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity for human peroxisome proliferator activated receptor alpha using scintillation proximity assay (SPA)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 468.93, ALogP 6.15, HBA 5, HBD 1, PSA 74.22, QED 0.38
Compound (SMILES): c1ccc(-c2cc(N3CCOCC3)c(-c3ccccc3)o2)cc1
InChIKey: UIZBMSXOYPJXSV-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: PDE4A activity assessed using human recombinant purified GST-PDE4A248
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 305.38, ALogP 4.45, HBA 3, HBD 0, PSA 25.61, QED 0.71
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@H](C(=O)c2ccc[nH]2)Cc2ccc(cc2)OCCCC[C@@H]1C(=O)NO
InChIKey: FXEYKJYOHRTUNG-VWPQPMDRSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease 1 isolated from the culture medium of human skin fibroblasts induced with PMA
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 455.56, ALogP 3.27, HBA 5, HBD 4, PSA 120.52, QED 0.31
Compound (SMILES): CCCCCCCCC/C=C1/CC(CO)(COC(=O)c2ccccc2)OC1=O
InChIKey: MGLVTIFLCJBETJ-HKWRFOASSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]phorbol-12,13-dibutyrate (PDBu) from a recombinant protein kinase C alpha with phosphatidylserine
Measurement: Ki = 20.3 nM (pChEMBL 7.690000057220459)
Descriptors: MW 388.5, ALogP 4.59, HBA 5, HBD 1, PSA 72.83, QED 0.32
Compound (SMILES): CCCCCCCCC/C=C1/CC(CO)(COC(=O)Cc2ccccc2)OC1=O
InChIKey: IDPDXTVGSQLZNX-QNGOZBTKSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]phorbol-12,13-dibutyrate (PDBu) from a recombinant protein kinase C alpha with phosphatidylserine
Measurement: Ki = 43.8 nM (pChEMBL 7.360000133514404)
Descriptors: MW 402.53, ALogP 4.52, HBA 5, HBD 1, PSA 72.83, QED 0.3
Compound (SMILES): CCN(CC)C(=O)c1cc(=O)c(O)c(C(=O)O)o1
InChIKey: KHHASRFLQOPIJF-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory potency against NS5B HCV polymerase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 255.23, ALogP 0.53, HBA 5, HBD 2, PSA 108.05, QED 0.81
Compound (SMILES): COc1cc2ncc(C(=O)O)c(Nc3cccc(Br)c3)c2cc1OC
InChIKey: CISJBDCCOIMBGW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition autophosphorylation of EGFR in human DiFi cells after 2 hrs by ELISA
Measurement: IC50 = 33884.42 nM (pChEMBL 4.46999979019165)
Descriptors: MW 403.23, ALogP 4.46, HBA 5, HBD 2, PSA 80.68, QED 0.66
Compound (SMILES): COc1cc2ncc(C=O)c(Nc3cccc(Br)c3)c2cc1OC
InChIKey: ZCPJQXKRMPRGNF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition autophosphorylation of EGFR in human DiFi cells after 2 hrs by ELISA
Measurement: IC50 = 3388.44 nM (pChEMBL 5.46999979019165)
Descriptors: MW 387.23, ALogP 4.57, HBA 5, HBD 1, PSA 60.45, QED 0.65
Compound (SMILES): OC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIKey: OQNPTSUNKXNSTK-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity against human orphanin FQ receptor expressed in recombinant HEK 293 cells
Measurement: Ki = 1194 nM (pChEMBL 5.920000076293945)
Descriptors: MW 437.81, ALogP 5.86, HBA 2, HBD 1, PSA 23.47, QED 0.61
Compound (SMILES): OC1(c2cccc(C(F)(F)F)c2)CCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIKey: SOTDHBOVUPQBOE-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity against human orphanin FQ receptor expressed in recombinant HEK 293 cells
Measurement: Ki = 6520 nM (pChEMBL 5.190000057220459)
Descriptors: MW 403.37, ALogP 5.21, HBA 2, HBD 1, PSA 23.47, QED 0.71
Compound (SMILES): Cc1ccc2ccccc2c1CN1CCC(C#N)(c2ccccc2)CC1
InChIKey: HAHJCGVEQNOVLZ-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity against human orphanin FQ receptor expressed in recombinant HEK 293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 340.47, ALogP 5.21, HBA 2, HBD 0, PSA 27.03, QED 0.65
Compound (SMILES): N#CC1(c2ccccc2)CCN(Cc2ccc(F)cc2)CC1
InChIKey: NLRFUEJNBSGTGV-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity against human orphanin FQ receptor expressed in recombinant HEK 293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 294.37, ALogP 3.88, HBA 2, HBD 0, PSA 27.03, QED 0.86
Compound (SMILES): CCOC(=O)c1cc(=O)c(O)c(C(=O)OCC)o1
InChIKey: CWZGQDOSIVDCEJ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory potency against NS5B HCV polymerase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 256.21, ALogP 0.7, HBA 7, HBD 1, PSA 103.04, QED 0.79
Compound (SMILES): N#CC1(c2ccccc2)CCN(Cc2ccc3ccccc3c2)CC1
InChIKey: IDOZSIRWOBBERJ-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity against human orphanin FQ receptor expressed in recombinant HEK 293 cells
Measurement: Ki = 1106 nM (pChEMBL 5.960000038146973)
Descriptors: MW 326.44, ALogP 4.9, HBA 2, HBD 0, PSA 27.03, QED 0.68
Compound (SMILES): O=[N+]([O-])c1ccc(CN2CCC(O)(c3ccc(Cl)c(C(F)(F)F)c3)CC2)o1
InChIKey: QPXOQLOCVZOIRU-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity against human orphanin FQ receptor expressed in recombinant HEK 293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 404.77, ALogP 4.34, HBA 5, HBD 1, PSA 79.75, QED 0.61
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3ccccc3Br)c2cc1OC
InChIKey: JNLAWKYAXVEZSA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition autophosphorylation of EGFR in human DiFi cells after 2 hrs by ELISA
Measurement: IC50 = 4168.69 nM (pChEMBL 5.380000114440918)
Descriptors: MW 384.23, ALogP 4.63, HBA 5, HBD 1, PSA 67.17, QED 0.71
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3cccc(C(C)C)c3)c2cc1OC
InChIKey: AMKUXKLKCBIHIX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition autophosphorylation of EGFR in human DiFi cells after 2 hrs by ELISA
Measurement: IC50 = 61659.5 nM (pChEMBL 4.210000038146973)
Descriptors: MW 347.42, ALogP 4.99, HBA 5, HBD 1, PSA 67.17, QED 0.7
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3cccc(N=[N+]=[N-])c3)c2cc1OC
InChIKey: PVGQFSJIEXPGDS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition autophosphorylation of EGFR in human DiFi cells after 2 hrs by ELISA
Measurement: IC50 = 2187.76 nM (pChEMBL 5.659999847412109)
Descriptors: MW 346.35, ALogP 4.81, HBA 6, HBD 1, PSA 115.93, QED 0.4
Compound (SMILES): COc1ccc([C@@H]2CNC(=O)C2)cc1OC1CCCC1
InChIKey: HJORMJIFDVBMOB-LBPRGKRZSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 275.35, ALogP 2.62, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@H](C(=O)c2ccccc2)Cc2ccc(cc2)OCCCC[C@@H]1C(=O)NO
InChIKey: JQYSJWITJMOASO-VXNXHJTFSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease 1 isolated from the culture medium of human skin fibroblasts induced with PMA
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 466.58, ALogP 3.94, HBA 5, HBD 3, PSA 104.73, QED 0.35
Compound (SMILES): CC[C@@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(Oc4ccc(F)cc4)cc3Cl)cc2O1
InChIKey: OKUQEVHPQXKPCP-MHZLTWQESA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity for human peroxisome proliferator activated receptor alpha using scintillation proximity assay (SPA)
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 500.95, ALogP 6.68, HBA 5, HBD 1, PSA 74.22, QED 0.31
Compound (SMILES): CCCCCCCCC/C=C1/CC(CO)(COC(=O)c2ccc(-c3ccccc3)cc2)OC1=O
InChIKey: VCRMOJKRLFDSOZ-YSMPRRRNSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]phorbol-12,13-dibutyrate (PDBu) from a recombinant protein kinase C alpha with phosphatidylserine
Measurement: Ki = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 464.6, ALogP 6.26, HBA 5, HBD 1, PSA 72.83, QED 0.22
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3ccc(C)c(Cl)c3)c2cc1OC
InChIKey: OSNTXNDDUYHOPC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition autophosphorylation of EGFR in human DiFi cells after 2 hrs by ELISA
Measurement: IC50 = 1479.11 nM (pChEMBL 5.829999923706055)
Descriptors: MW 353.81, ALogP 4.83, HBA 5, HBD 1, PSA 67.17, QED 0.73
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIKey: DUGOWPBTYKTTCP-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity against human orphanin FQ receptor expressed in recombinant HEK 293 cells
Measurement: Ki = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 369.81, ALogP 4.84, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): CCCc1cc(Oc2ccccc2)ccc1OCCCOc1ccc2c(c1)OC(CC(C)C)(C(=O)O)CC2
InChIKey: MVEJBLDUMKNERO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity for human peroxisome proliferator activated receptor alpha using scintillation proximity assay (SPA)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 518.65, ALogP 7.47, HBA 5, HBD 1, PSA 74.22, QED 0.24
Compound (SMILES): CSc1nc(O)cc(Cc2ccccc2)n1
InChIKey: FQRCZXHZAKAIFX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Dose required to inhibit HIV-1 recombinant reverse transcriptase (rRT) activity by 50%.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 232.31, ALogP 2.49, HBA 4, HBD 1, PSA 46.01, QED 0.65
Compound (SMILES): COC(=O)c1oc(C(=O)O)cc(=O)c1O
InChIKey: UTGAHNRTEAZJDZ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory potency against NS5B HCV polymerase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 214.13, ALogP -0.17, HBA 6, HBD 2, PSA 114.04, QED 0.66
Compound (SMILES): O=C(O)c1occc(=O)c1O
InChIKey: XZUDOWCTKOXYCZ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory potency against NS5B HCV polymerase
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 156.09, ALogP 0.04, HBA 4, HBD 2, PSA 87.74, QED 0.6
Compound (SMILES): CCNC(=O)c1cc(=O)c(O)c(C(=O)O)o1
InChIKey: PUVCLGONOUXELV-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory potency against NS5B HCV polymerase
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 227.17, ALogP -0.21, HBA 5, HBD 3, PSA 116.84, QED 0.66
Compound (SMILES): CCCc1cc(Oc2ccccc2)ccc1OCCCOc1ccc2c(c1)OC(C(=O)O)CC2
InChIKey: GOEXSUARGSRYAV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity for human peroxisome proliferator activated receptor alpha using scintillation proximity assay (SPA)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 462.54, ALogP 6.06, HBA 5, HBD 1, PSA 74.22, QED 0.35
Compound (SMILES): CCCc1cc(Oc2ccccc2)ccc1OCCCCOc1ccc2c(c1)OC(C(=O)O)CC2
InChIKey: DYNYHTZWMQNCJA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity for human peroxisome proliferator activated receptor alpha using scintillation proximity assay (SPA)
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 476.57, ALogP 6.45, HBA 5, HBD 1, PSA 74.22, QED 0.3
Compound (SMILES): CCCc1cc(Oc2ccccc2)ccc1OCCCOc1ccc2c(c1)OC(CC)(C(=O)O)CC2
InChIKey: PSMAGJYUQUDBIP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity for human peroxisome proliferator activated receptor alpha using scintillation proximity assay (SPA)
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 490.6, ALogP 6.84, HBA 5, HBD 1, PSA 74.22, QED 0.28
Compound (SMILES): CSc1nc(O)c(C)c(Cc2ccccc2)n1
InChIKey: SZLFFNOCIWFGMN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Dose required to inhibit HIV-1 recombinant reverse transcriptase (rRT) activity by 50%.
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 246.34, ALogP 2.8, HBA 4, HBD 1, PSA 46.01, QED 0.67
Compound (SMILES): CC(C)CSc1nc(O)cc(Cc2ccccc2)n1
InChIKey: WZAZFYXBMYYXFQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Dose required to inhibit HIV-1 recombinant reverse transcriptase (rRT) activity by 50%.
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 274.39, ALogP 3.52, HBA 4, HBD 1, PSA 46.01, QED 0.67
Compound (SMILES): CC(=O)N1CCN(S(=O)(=O)c2ccc(OCc3ccc(F)cc3)cc2)[C@@H](C(=O)NO)[C@@H]1C
InChIKey: RSGVYIJLQVPSNJ-VBKZILBWSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant tumor necrosis factor-alpha converting enzyme.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 465.5, ALogP 1.52, HBA 6, HBD 2, PSA 116.25, QED 0.49
Compound (SMILES): CC(=O)N1CCN(S(=O)(=O)c2ccc(OCc3ccccc3C(F)(F)F)cc2)[C@@H](C(=O)NO)[C@@H]1C
InChIKey: YSMSZPWEAVKTEN-VBKZILBWSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant tumor necrosis factor-alpha converting enzyme.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 515.51, ALogP 2.4, HBA 6, HBD 2, PSA 116.25, QED 0.45
Compound (SMILES): C=CC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)CC
InChIKey: YLQBSSFZOXXRNR-OTWHNJEPSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease 1 isolated from the culture medium of human skin fibroblasts induced with PMA
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 388.51, ALogP 3.05, HBA 4, HBD 3, PSA 95.5, QED 0.29
Compound (SMILES): CC[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(Oc4ccc(F)cc4)cc3Cl)cc2O1
InChIKey: OKUQEVHPQXKPCP-HHHXNRCGSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity for human peroxisome proliferator activated receptor alpha using scintillation proximity assay (SPA)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 500.95, ALogP 6.68, HBA 5, HBD 1, PSA 74.22, QED 0.31
Compound (SMILES): C[C@@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(Oc4ccccc4)cc3Cl)cc2O1
InChIKey: LNHVXGYUBBGCLW-SANMLTNESA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity for human peroxisome proliferator activated receptor alpha using scintillation proximity assay (SPA)
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 468.93, ALogP 6.15, HBA 5, HBD 1, PSA 74.22, QED 0.38
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@H](C(=O)c2ccc(CO)cc2)Cc2ccc(cc2)OCCCC[C@@H]1C(=O)NO
InChIKey: ZAXDLNVDZOYNCA-GVAUOCQISA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease 1 isolated from the culture medium of human skin fibroblasts induced with PMA
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 496.6, ALogP 3.44, HBA 6, HBD 4, PSA 124.96, QED 0.28
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3ccc(C(C)C)cc3)c2cc1OC
InChIKey: GRSMJKZUNQCQJN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition autophosphorylation of EGFR in human DiFi cells after 2 hrs by ELISA
Measurement: IC50 = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 347.42, ALogP 4.99, HBA 5, HBD 1, PSA 67.17, QED 0.7
Compound (SMILES): C=CC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)c1cccs1
InChIKey: LPRBYIANGHPFSM-ZCNNSNEGSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against matrix metalloprotease 2 isolated from human HT1080 fibrosarcoma cells induced with TNF
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 442.58, ALogP 4.02, HBA 5, HBD 3, PSA 95.5, QED 0.2
Compound (SMILES): C=CC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)c1ccccc1
InChIKey: AALOSJKQIIRSAO-ZRBLBEILSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease 1 isolated from the culture medium of human skin fibroblasts induced with PMA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 436.55, ALogP 3.96, HBA 4, HBD 3, PSA 95.5, QED 0.2
Compound (SMILES): C=CC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)c1cccnc1
InChIKey: YLXVWRCBKXEQFD-BDTNDASRSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease 1 isolated from the culture medium of human skin fibroblasts induced with PMA
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 437.54, ALogP 3.35, HBA 5, HBD 3, PSA 108.39, QED 0.2
Compound (SMILES): C=CC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(C)=O
InChIKey: DOECLBQWTWHNID-OTWHNJEPSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against matrix metalloprotease 2 isolated from human HT1080 fibrosarcoma cells induced with TNF
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 374.48, ALogP 2.66, HBA 4, HBD 3, PSA 95.5, QED 0.32
Compound (SMILES): COc1ccc(-c2ccc(-c3ccc(OC)c(OC)c3)o2)cc1OC
InChIKey: ZESHRVUYCRWWFA-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: PDE4A activity assessed using human recombinant purified GST-PDE4A248
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 340.38, ALogP 4.65, HBA 5, HBD 0, PSA 50.06, QED 0.65
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3cccc(Cl)c3)c2cc1OC
InChIKey: HLBGGOYPNRIHFH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition autophosphorylation of EGFR in human DiFi cells after 2 hrs by ELISA
Measurement: IC50 = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 339.78, ALogP 4.52, HBA 5, HBD 1, PSA 67.17, QED 0.76
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: GRBLLSXFQIFAES-XQVMISGQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Tested for binding affinity towards Opioid receptor mu 1 in rat and guinea pig brain membrane binding assays
Measurement: Ki = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 595.74, ALogP 1.55, HBA 6, HBD 6, PSA 179.72, QED 0.18
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: WMBSVQVYXVGKHV-CGIBELHQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Tested for binding affinity towards Opioid receptor mu 1 in rat and guinea pig brain membrane binding assays
Measurement: Ki = 0.492 nM (pChEMBL 9.3100004196167)
Descriptors: MW 596.73, ALogP 0.24, HBA 7, HBD 7, PSA 205.74, QED 0.15
Compound (SMILES): C=CC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)c1cn(C)c2ccccc12
InChIKey: SGQBRJNZCHCINW-ARNLJNQMSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease 1 isolated from the culture medium of human skin fibroblasts induced with PMA
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 489.62, ALogP 4.45, HBA 5, HBD 3, PSA 100.43, QED 0.15
Compound (SMILES): C=CC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)c1ncco1
InChIKey: BZTWELLPCHJZLB-OTWHNJEPSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease 1 isolated from the culture medium of human skin fibroblasts induced with PMA
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 427.5, ALogP 2.94, HBA 6, HBD 3, PSA 121.53, QED 0.21
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3ccccc3C(C)C)c2cc1OC
InChIKey: DPCPGZUYFHEOOS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition autophosphorylation of EGFR in human DiFi cells after 2 hrs by ELISA
Measurement: IC50 = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 347.42, ALogP 4.99, HBA 5, HBD 1, PSA 67.17, QED 0.7
Compound (SMILES): CC(=O)N1CCN(S(=O)(=O)c2ccc(OCc3cc(F)ccc3C)cc2)[C@@H](C(=O)NO)[C@@H]1C
InChIKey: FTFANCIOHXJKDG-YCRPNKLZSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant tumor necrosis factor-alpha converting enzyme.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 479.53, ALogP 1.83, HBA 6, HBD 2, PSA 116.25, QED 0.48
Compound (SMILES): CC(=O)N1CCN(S(=O)(=O)c2ccc(OCc3cc(F)cc(F)c3)cc2)[C@@H](C(=O)NO)[C@@H]1C
InChIKey: RCOBSDNFRJAUBV-RNODOKPDSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant tumor necrosis factor-alpha converting enzyme.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 483.49, ALogP 1.66, HBA 6, HBD 2, PSA 116.25, QED 0.48
Compound (SMILES): Cc1ccccc1COc1ccc(S(=O)(=O)N2CCN[C@@H](C)[C@@H]2C(=O)NO)cc1
InChIKey: IJIWBJJLSPLOBZ-HNAYVOBHSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant tumor necrosis factor-alpha converting enzyme.
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 419.5, ALogP 1.43, HBA 6, HBD 3, PSA 107.97, QED 0.48
Compound (SMILES): C=CC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)c1nc2ccccc2[nH]1
InChIKey: IZXYSBTXZXSNBA-MZKRTTBSSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease 1 isolated from the culture medium of human skin fibroblasts induced with PMA
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 476.58, ALogP 3.83, HBA 5, HBD 4, PSA 124.18, QED 0.14
Compound (SMILES): O[C@H](COc1ccccc1F)CN1CCC2(CC1)OCc1c2ccc2ccccc12
InChIKey: KEVOVRYMDHRZOO-IBGZPJMESA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of specific [3H]- 5-HT binding to cloned human 5-hydroxytryptamine 1A receptor stably expressed in HeLa cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 407.49, ALogP 4.24, HBA 4, HBD 1, PSA 41.93, QED 0.69
Compound (SMILES): CCc1ccccc1COc1ccc(S(=O)(=O)N2CCN(C(C)=O)[C@@H](C)[C@@H]2C(=O)NO)cc1
InChIKey: DODLQVHRMPIMNB-KSFYIVLOSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant tumor necrosis factor-alpha converting enzyme.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 475.57, ALogP 1.94, HBA 6, HBD 2, PSA 116.25, QED 0.47
Compound (SMILES): OC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(CC2CCCCCCC2)CC1
InChIKey: VZJNFWLVAYGYRO-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonistic activity against orphan FQ receptor
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 403.92, ALogP 6, HBA 2, HBD 1, PSA 23.47, QED 0.67
Compound (SMILES): O=C(c1ccccc1)c1cc(-c2ccccc2)oc1-c1ccccc1
InChIKey: QGPDONYUANCEMJ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: PDE4A activity assessed using human recombinant purified GST-PDE4A248
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 324.38, ALogP 5.84, HBA 2, HBD 0, PSA 30.21, QED 0.44
Compound (SMILES): c1ccc(-c2ccc(-c3ccccc3)o2)cc1
InChIKey: VUPDHIIPAKIKAB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: PDE4A activity assessed using human recombinant purified GST-PDE4A248
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 220.27, ALogP 4.61, HBA 1, HBD 0, PSA 13.14, QED 0.61
Compound (SMILES): Cc1c(O)nc(SC2CCCCC2)nc1Cc1ccccc1
InChIKey: DTCKCBGDRHXTII-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Dose required to inhibit HIV-1 recombinant reverse transcriptase (rRT) activity by 50%.
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 314.45, ALogP 4.51, HBA 4, HBD 1, PSA 46.01, QED 0.84
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@H](C(=O)c2ccccc2)Cc2ccc(cc2)OCCCCC[C@@H]1C(=O)NO
InChIKey: VYGKNAIULXUTGK-GVAUOCQISA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease 1 isolated from the culture medium of human skin fibroblasts induced with PMA
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 480.61, ALogP 4.33, HBA 5, HBD 3, PSA 104.73, QED 0.34
Compound (SMILES): COc1ccc(-c2ccc(-c3ccncc3)o2)cc1OC1CCCC1
InChIKey: ICJQTLVNQXGYND-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: PDE4A activity assessed using human recombinant purified GST-PDE4A248
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 335.4, ALogP 5.34, HBA 4, HBD 0, PSA 44.49, QED 0.63
Compound (SMILES): [Cl-].[Li+]
InChIKey: KWGKDLIKAYFUFQ-UHFFFAOYSA-M
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 42.39
Compound (SMILES): COc1ccc(-c2ccc(-c3cccnc3)o2)cc1OC1CCCC1
InChIKey: VBLHEIDYHAANFB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: PDE4A activity assessed using human recombinant purified GST-PDE4A248
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 335.4, ALogP 5.34, HBA 4, HBD 0, PSA 44.49, QED 0.63
Compound (SMILES): COc1ccc(-c2ccc(-c3ccc(OC)c(OC4CCCC4)c3)o2)cc1OC1CCCC1
InChIKey: VJENKFARFHFXFG-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: PDE4A activity assessed using human recombinant purified GST-PDE4A248
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 448.56, ALogP 7.27, HBA 5, HBD 0, PSA 50.06, QED 0.36
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@H](C(=O)c2ccc(S(C)(=O)=O)cc2)Cc2ccc(cc2)OCCCC[C@@H]1C(=O)NO
InChIKey: IKIPPVJMYSOQOD-GVAUOCQISA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease 1 isolated from the culture medium of human skin fibroblasts induced with PMA
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 544.67, ALogP 3.35, HBA 7, HBD 3, PSA 138.87, QED 0.29
Compound (SMILES): C=CC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)c1nccs1
InChIKey: GCGWPKSFLVGEQR-OTWHNJEPSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of matrix metalloprotease 2 (MMP2) of human HT1080 fibrosarcoma cells induced with TNF
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 443.57, ALogP 3.41, HBA 6, HBD 3, PSA 108.39, QED 0.2
Compound (SMILES): C=CC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)c1cc[nH]c1
InChIKey: LXWSFODDORIHFJ-HBMCJLEFSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease 1 isolated from the culture medium of human skin fibroblasts induced with PMA
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 425.53, ALogP 3.28, HBA 4, HBD 4, PSA 111.29, QED 0.18
Compound (SMILES): O[C@H](COc1ccccc1)CN1CCC2(CC1)OCc1c2ccc2ccccc12
InChIKey: AQHVRKAOCNHINO-FQEVSTJZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of specific [3H]- 5-HT binding to cloned human 5-hydroxytryptamine 1A receptor stably expressed in HeLa cells
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 389.5, ALogP 4.1, HBA 4, HBD 1, PSA 41.93, QED 0.71
Compound (SMILES): OC1(c2cccc(C(F)(F)F)c2)CCN(CC2CCCCCCC2)CC1
InChIKey: KXELCMOUZVFRPN-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonistic activity against orphan FQ receptor
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 369.47, ALogP 5.35, HBA 2, HBD 1, PSA 23.47, QED 0.78
Compound (SMILES): Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)N[C@@H]1CCc2nc(N)sc2C1
InChIKey: IAPAIPAJXGOBFG-MRXNPFEDSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin.
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 487.61, ALogP 1.81, HBA 8, HBD 3, PSA 136.18, QED 0.46
Compound (SMILES): COc1ccc(-c2ccc(-c3ccccn3)o2)cc1OC1CCCC1
InChIKey: XWVSZQHLLOXQKA-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: PDE4A activity assessed using human recombinant purified GST-PDE4A248
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 335.4, ALogP 5.34, HBA 4, HBD 0, PSA 44.49, QED 0.63
Compound (SMILES): COc1ccc(-c2cc(C(C)=O)c(-c3ccc(OC)c(OC)c3)o2)cc1OC
InChIKey: WZPVMPDLQDZGQB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: PDE4A activity assessed using human recombinant purified GST-PDE4A248
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 382.41, ALogP 4.85, HBA 6, HBD 0, PSA 67.13, QED 0.54
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@H](C(=O)c2ccc(C(C)(C)C)cc2)Cc2ccc(cc2)OCCCC[C@@H]1C(=O)NO
InChIKey: QESYNYYOSNECPA-VJGNERBWSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease 1 isolated from the culture medium of human skin fibroblasts induced with PMA
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 522.69, ALogP 5.24, HBA 5, HBD 3, PSA 104.73, QED 0.28
Compound (SMILES): C=CC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)c1ccc[nH]1
InChIKey: JMYNELQJPYBCPZ-ZVDOUQERSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease 1 isolated from the culture medium of human skin fibroblasts induced with PMA
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 425.53, ALogP 3.28, HBA 4, HBD 4, PSA 111.29, QED 0.18
Compound (SMILES): COCCCn1cc(C2=C(c3ccccc3O)C(=O)NC2=O)c2cccnc21
InChIKey: DZVIVYUYURSYNH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory concentration against rabbit glycogen synthase kinase-3 beta using protein phosphatase inhibitor-2 as substrate
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 377.4, ALogP 2.35, HBA 6, HBD 2, PSA 93.45, QED 0.51
Compound (SMILES): CN(C)CCCn1cc(C2=C(c3cccc4ccccc34)C(=O)NC2=O)c2cccnc21
InChIKey: WLEWZWNDSXTRLZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory concentration against rabbit glycogen synthase kinase-3 beta using protein phosphatase inhibitor-2 as substrate
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 424.5, ALogP 3.71, HBA 5, HBD 1, PSA 67.23, QED 0.48
Compound (SMILES): CN(C)CCCn1cc(C2=C(c3ccccc3Cl)C(=O)NC2=O)c2cccnc21
InChIKey: PFGKNOJIVKFCCZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory concentration against rabbit glycogen synthase kinase-3 beta using protein phosphatase inhibitor-2 as substrate
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 408.89, ALogP 3.21, HBA 5, HBD 1, PSA 67.23, QED 0.64
Compound (SMILES): Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)N[C@H]1CCc2nc(N)sc2C1
InChIKey: IAPAIPAJXGOBFG-INIZCTEOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin.
Measurement: Ki = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 487.61, ALogP 1.81, HBA 8, HBD 3, PSA 136.18, QED 0.46
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@H](C(=O)c2c[nH]c3ccccc23)Cc2ccc(cc2)OCCCCC[C@@H]1C(=O)NO
InChIKey: QQWABDFFKSDQLH-XFAFFCHDSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease 1 isolated from the culture medium of human skin fibroblasts induced with PMA
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 519.64, ALogP 4.81, HBA 5, HBD 4, PSA 120.52, QED 0.22
Compound (SMILES): Cc1cc(Cn2cnc3c2C[C@@H](C(=O)O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)ccc1N(C)C
InChIKey: YSTVFDAKLDMYCR-NDEPHWFRSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Inhibition of human AT1 receptor
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 508.62, ALogP 4.48, HBA 5, HBD 1, PSA 78.67, QED 0.4
Compound (SMILES): COc1ccc(-c2oc(-c3ccccn3)cc2C(=O)c2ccccc2)cc1OC1CCCC1
InChIKey: KKFXCTPIDVEWQJ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: PDE4A activity assessed using human recombinant purified GST-PDE4A248
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 439.51, ALogP 6.57, HBA 5, HBD 0, PSA 61.56, QED 0.3
Compound (SMILES): COc1ccc(-c2ccc(-c3ccc4ccccc4n3)o2)cc1OC1CCCC1
InChIKey: PFZAQNOLLMZQSU-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: PDE4A activity assessed using human recombinant purified GST-PDE4A248
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 385.46, ALogP 6.49, HBA 4, HBD 0, PSA 44.49, QED 0.39
Compound (SMILES): COc1ccc(C(CC(N)=O)N2C(=O)c3ccccc3C2=O)cc1
InChIKey: HYAWNYVAQOMCFV-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of TNF-alpha production in LPS stimulated human PBMCs
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 324.34, ALogP 1.91, HBA 4, HBD 1, PSA 89.7, QED 0.85
Compound (SMILES): Brc1ccc2[nH]ccc2c1
InChIKey: VXWVFZFZYXOBTA-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of CYP2A6 in human liver microsomes assessed as inhibition of coumarin 7-hydroxylation after 10 mins by plate reader
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 196.05, ALogP 2.93, HBA 0, HBD 1, PSA 15.79, QED 0.67
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1OCC
InChIKey: VJTVBWNBERHDKM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition autophosphorylation of EGFR in human DiFi cells after 2 hrs by ELISA
Measurement: IC50 = 977.24 nM (pChEMBL 6.010000228881836)
Descriptors: MW 385.83, ALogP 5.44, HBA 5, HBD 1, PSA 67.17, QED 0.61
Compound (SMILES): Oc1cc(Cc2ccccc2)nc(SC2CCCCC2)n1
InChIKey: LAVIBRZWCHONGE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Dose required to inhibit HIV-1 recombinant reverse transcriptase (rRT) activity by 50%.
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 300.43, ALogP 4.2, HBA 4, HBD 1, PSA 46.01, QED 0.86
Compound (SMILES): Oc1cc(Cc2ccccc2)nc(SC2CCCC2)n1
InChIKey: ZSADJBJPPHGDEA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Dose required to inhibit HIV-1 recombinant reverse transcriptase (rRT) activity by 50%.
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 286.4, ALogP 3.81, HBA 4, HBD 1, PSA 46.01, QED 0.87
Compound (SMILES): Cc1ccccc1COc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)[C@@H](C)[C@@H]2C(=O)NO)cc1
InChIKey: NKDZJRDULDIJON-HFZDXXHNSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant tumor necrosis factor-alpha converting enzyme.
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 509.63, ALogP 3.34, HBA 6, HBD 2, PSA 99.18, QED 0.36
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3cccc(C(F)(F)F)c3)c2cc1OC
InChIKey: NPVUUFCFLLPVCM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition autophosphorylation of EGFR in human DiFi cells after 2 hrs by ELISA
Measurement: IC50 = 1445.44 nM (pChEMBL 5.840000152587891)
Descriptors: MW 373.33, ALogP 4.89, HBA 5, HBD 1, PSA 67.17, QED 0.71
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3cccc(F)c3)c2cc1OC
InChIKey: OLNMDVMEJYNZBA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition autophosphorylation of EGFR in human DiFi cells after 2 hrs by ELISA
Measurement: IC50 = 741.31 nM (pChEMBL 6.130000114440918)
Descriptors: MW 323.33, ALogP 4.01, HBA 5, HBD 1, PSA 67.17, QED 0.79
Compound (SMILES): C[N+](C)(C)C[C@H](O)CC(=O)[O-]
InChIKey: PHIQHXFUZVPYII-ZCFIWIBFSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 161.2, ALogP -1.81, HBA 3, HBD 1, PSA 60.36, QED 0.49
Compound (SMILES): CSc1nc(O)cc(Cc2cccc(C)c2)n1
InChIKey: KRJUDOJQJGTRAG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Dose required to inhibit HIV-1 recombinant reverse transcriptase (rRT) activity by 50%.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 246.34, ALogP 2.8, HBA 4, HBD 1, PSA 46.01, QED 0.67